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 2vzz_1_D DATA FIRST_RESID 2 DATA SEQUENCE SRHWPLFDLR ITTPRLQLQL PTEELCDQLI DTILEGVHDP DRMPFSVPWT DATA SEQUENCE RASREDLPFN TLSHLWQQLA GFKRDDWSLP LAVLVDGRAV GVQALSSKDF DATA SEQUENCE PITRQVDSGS WLGLRYQGHG YGTEMRAAVL YFAFAELEAQ VATSRSFVDN DATA SEQUENCE PASIAVSRRN GYRDNGLDRV AREGAMAEAL LFRLTRDDWQ RHRTVEVRVD DATA SEQUENCE GFDRCRPLFG P 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.429 174.600 -0.285 0.000 1.055 2 S CA 0.000 57.857 58.200 -0.571 0.000 1.107 2 S CB 0.000 63.053 63.200 -0.245 0.000 0.593 3 R N 2.966 123.348 120.500 -0.197 0.000 2.323 3 R HA 0.165 4.505 4.340 0.000 0.000 0.198 3 R C 0.175 176.331 176.300 -0.239 0.000 0.988 3 R CA 0.701 56.686 56.100 -0.192 0.000 1.041 3 R CB -0.381 29.773 30.300 -0.243 0.000 0.926 3 R HN 0.598 nan 8.270 nan 0.000 0.476 4 H N -0.564 118.550 119.070 0.072 0.000 2.505 4 H HA 0.139 4.695 4.556 0.000 0.000 0.286 4 H C -1.028 174.475 175.328 0.292 0.000 1.072 4 H CA -0.063 56.060 56.048 0.126 0.000 1.141 4 H CB 0.189 29.990 29.762 0.066 0.000 1.550 4 H HN 0.353 nan 8.280 nan 0.000 0.547 5 W N 1.961 123.351 121.300 0.150 0.000 3.268 5 W HA 0.192 4.852 4.660 0.000 0.000 0.330 5 W C -2.812 173.773 176.519 0.111 0.000 1.074 5 W CA -1.995 55.432 57.345 0.136 0.000 1.263 5 W CB 1.887 31.490 29.460 0.237 0.000 1.250 5 W HN -0.119 nan 8.180 nan 0.000 0.425 6 P HA -0.129 nan 4.420 nan 0.000 0.226 6 P C 1.648 178.693 177.300 -0.425 0.000 1.153 6 P CA 1.087 64.018 63.100 -0.282 0.000 0.777 6 P CB 0.351 31.872 31.700 -0.298 0.000 0.794 7 L N -2.355 118.338 121.223 -0.885 0.000 2.265 7 L HA -0.101 4.239 4.340 0.000 0.000 0.215 7 L C 1.929 178.505 176.870 -0.489 0.000 1.117 7 L CA 1.021 55.401 54.840 -0.766 0.000 0.782 7 L CB -0.652 40.730 42.059 -1.128 0.000 0.914 7 L HN -0.069 nan 8.230 nan 0.000 0.441 8 F N -0.166 119.649 119.950 -0.226 0.000 2.451 8 F HA -0.178 4.349 4.527 0.000 0.000 0.299 8 F C 1.913 177.658 175.800 -0.091 0.000 1.101 8 F CA 0.804 58.755 58.000 -0.082 0.000 1.436 8 F CB -0.067 38.936 39.000 0.006 0.000 1.074 8 F HN 0.150 nan 8.300 nan 0.000 0.553 9 D N -0.022 120.389 120.400 0.018 0.000 2.354 9 D HA 0.025 4.665 4.640 0.000 0.000 0.209 9 D C 0.760 177.037 176.300 -0.038 0.000 1.015 9 D CA 0.155 54.151 54.000 -0.006 0.000 0.867 9 D CB -0.121 40.666 40.800 -0.023 0.000 0.933 9 D HN 0.098 nan 8.370 nan 0.000 0.520 10 L N 2.220 123.394 121.223 -0.082 0.000 2.540 10 L HA 0.038 4.378 4.340 0.000 0.000 0.276 10 L C -0.176 176.625 176.870 -0.114 0.000 1.212 10 L CA 0.515 55.303 54.840 -0.087 0.000 0.893 10 L CB 0.201 42.166 42.059 -0.157 0.000 1.138 10 L HN -0.228 nan 8.230 nan 0.000 0.491 11 R N 5.443 125.889 120.500 -0.090 0.000 2.513 11 R HA 0.535 4.875 4.340 0.000 0.000 0.301 11 R C -1.340 174.897 176.300 -0.104 0.000 0.968 11 R CA -0.612 55.431 56.100 -0.096 0.000 0.872 11 R CB 1.630 31.898 30.300 -0.053 0.000 1.177 11 R HN 0.488 nan 8.270 nan 0.000 0.444 12 I N 1.808 122.295 120.570 -0.138 0.000 2.362 12 I HA 0.414 4.584 4.170 0.000 0.000 0.289 12 I C 0.535 176.605 176.117 -0.077 0.000 0.994 12 I CA -0.859 60.380 61.300 -0.101 0.000 1.158 12 I CB 1.378 39.292 38.000 -0.143 0.000 1.315 12 I HN 0.706 nan 8.210 nan 0.000 0.451 13 T N 0.854 115.374 114.554 -0.056 0.000 2.841 13 T HA 0.823 5.173 4.350 0.000 0.000 0.283 13 T C -0.117 174.549 174.700 -0.058 0.000 1.000 13 T CA -0.464 61.601 62.100 -0.057 0.000 0.977 13 T CB 1.861 70.699 68.868 -0.050 0.000 0.979 13 T HN 0.871 nan 8.240 nan 0.000 0.446 14 T N -0.697 113.829 114.554 -0.048 0.000 2.807 14 T HA 0.630 4.980 4.350 0.000 0.000 0.277 14 T C -2.014 172.670 174.700 -0.026 0.000 1.006 14 T CA -1.962 60.116 62.100 -0.037 0.000 1.006 14 T CB 0.898 69.759 68.868 -0.011 0.000 1.274 14 T HN 0.263 nan 8.240 nan 0.000 0.569 15 P HA 0.031 nan 4.420 nan 0.000 0.216 15 P C 1.204 178.508 177.300 0.006 0.000 1.150 15 P CA 1.066 64.165 63.100 -0.001 0.000 0.837 15 P CB 0.127 31.833 31.700 0.010 0.000 0.786 16 R N -2.166 118.345 120.500 0.019 0.000 2.344 16 R HA 0.302 4.642 4.340 0.000 0.000 0.209 16 R C 0.464 176.730 176.300 -0.057 0.000 0.886 16 R CA 0.046 56.156 56.100 0.017 0.000 1.040 16 R CB 0.330 30.697 30.300 0.113 0.000 1.114 16 R HN 0.211 nan 8.270 nan 0.000 0.547 17 L N 0.736 121.921 121.223 -0.064 0.000 2.341 17 L HA 0.449 4.789 4.340 0.000 0.000 0.267 17 L C -0.645 176.164 176.870 -0.102 0.000 1.009 17 L CA -0.878 53.890 54.840 -0.119 0.000 0.819 17 L CB 2.137 44.131 42.059 -0.108 0.000 1.323 17 L HN -0.085 nan 8.230 nan 0.000 0.425 18 Q N 2.015 121.741 119.800 -0.124 0.000 2.340 18 Q HA 0.628 4.969 4.340 0.000 0.000 0.268 18 Q C -1.895 174.029 176.000 -0.127 0.000 1.031 18 Q CA -0.720 55.018 55.803 -0.108 0.000 0.804 18 Q CB 2.137 30.818 28.738 -0.095 0.000 1.286 18 Q HN 0.453 nan 8.270 nan 0.000 0.448 19 L N 3.850 124.997 121.223 -0.126 0.000 2.329 19 L HA 0.556 4.896 4.340 0.000 0.000 0.279 19 L C -0.748 176.028 176.870 -0.156 0.000 1.014 19 L CA -0.054 54.698 54.840 -0.147 0.000 0.814 19 L CB 1.921 43.888 42.059 -0.155 0.000 1.257 19 L HN 0.760 nan 8.230 nan 0.000 0.424 20 Q N 1.865 121.576 119.800 -0.149 0.000 2.578 20 Q HA 0.505 4.845 4.340 0.000 0.000 0.284 20 Q C -1.474 174.447 176.000 -0.131 0.000 0.960 20 Q CA -1.132 54.587 55.803 -0.139 0.000 0.809 20 Q CB 1.672 30.363 28.738 -0.078 0.000 1.462 20 Q HN 0.294 nan 8.270 nan 0.000 0.392 21 L N 2.914 124.037 121.223 -0.167 0.000 2.490 21 L HA 0.249 4.589 4.340 0.000 0.000 0.274 21 L C -2.166 174.700 176.870 -0.007 0.000 1.201 21 L CA -0.826 53.894 54.840 -0.201 0.000 0.869 21 L CB 0.353 42.092 42.059 -0.533 0.000 1.123 21 L HN 0.531 nan 8.230 nan 0.000 0.484 22 P HA 0.149 nan 4.420 nan 0.000 0.281 22 P C -0.617 176.876 177.300 0.323 0.000 1.286 22 P CA -0.485 62.689 63.100 0.123 0.000 0.772 22 P CB 0.324 32.052 31.700 0.048 0.000 0.862 23 T N -0.406 114.324 114.554 0.292 0.000 2.698 23 T HA 0.031 4.381 4.350 0.000 0.000 0.295 23 T C 1.322 176.093 174.700 0.118 0.000 1.007 23 T CA -0.321 61.897 62.100 0.197 0.000 0.980 23 T CB 0.639 69.546 68.868 0.065 0.000 1.036 23 T HN 0.458 nan 8.240 nan 0.000 0.526 24 E N 0.155 120.399 120.200 0.073 0.000 2.065 24 E HA -0.311 4.039 4.350 0.000 0.000 0.201 24 E C 1.990 178.620 176.600 0.051 0.000 1.016 24 E CA 1.918 58.366 56.400 0.080 0.000 0.818 24 E CB -0.191 29.552 29.700 0.071 0.000 0.749 24 E HN 0.789 nan 8.360 nan 0.000 0.453 25 E N 0.582 120.802 120.200 0.034 0.000 2.031 25 E HA -0.171 4.179 4.350 0.000 0.000 0.193 25 E C 2.149 178.762 176.600 0.022 0.000 0.994 25 E CA 1.446 57.861 56.400 0.024 0.000 0.800 25 E CB -0.454 29.254 29.700 0.013 0.000 0.752 25 E HN 0.404 nan 8.360 nan 0.000 0.447 26 L N -0.237 121.001 121.223 0.026 0.000 2.046 26 L HA -0.237 4.103 4.340 0.000 0.000 0.208 26 L C 2.704 179.585 176.870 0.018 0.000 1.077 26 L CA 1.283 56.132 54.840 0.016 0.000 0.747 26 L CB -0.523 41.547 42.059 0.017 0.000 0.896 26 L HN 0.309 nan 8.230 nan 0.000 0.432 27 C N -0.246 119.066 119.300 0.019 0.000 2.413 27 C HA -0.184 4.276 4.460 0.000 0.000 0.277 27 C C 2.437 177.422 174.990 -0.009 0.000 1.265 27 C CA 0.702 59.712 59.018 -0.014 0.000 1.752 27 C CB -0.832 26.864 27.740 -0.074 0.000 1.998 27 C HN 0.549 nan 8.230 nan 0.000 0.489 28 D N 0.058 120.461 120.400 0.004 0.000 2.123 28 D HA -0.105 4.535 4.640 0.000 0.000 0.200 28 D C 2.336 178.658 176.300 0.037 0.000 0.976 28 D CA 1.042 55.051 54.000 0.015 0.000 0.831 28 D CB -0.510 40.304 40.800 0.023 0.000 0.974 28 D HN 0.595 nan 8.370 nan 0.000 0.469 29 Q N 0.125 119.947 119.800 0.037 0.000 2.061 29 Q HA -0.128 4.212 4.340 0.000 0.000 0.204 29 Q C 2.499 178.552 176.000 0.089 0.000 0.984 29 Q CA 0.828 56.659 55.803 0.047 0.000 0.846 29 Q CB -0.156 28.592 28.738 0.017 0.000 0.902 29 Q HN 0.312 nan 8.270 nan 0.000 0.421 30 L N -0.147 121.136 121.223 0.100 0.000 2.013 30 L HA -0.254 4.086 4.340 0.000 0.000 0.212 30 L C 2.580 179.602 176.870 0.253 0.000 1.073 30 L CA 0.945 55.918 54.840 0.222 0.000 0.753 30 L CB -0.573 41.616 42.059 0.217 0.000 0.890 30 L HN 0.188 nan 8.230 nan 0.000 0.432 31 I N -0.623 120.022 120.570 0.124 0.000 2.179 31 I HA -0.243 3.927 4.170 0.000 0.000 0.242 31 I C 2.274 178.447 176.117 0.093 0.000 1.088 31 I CA 1.302 62.648 61.300 0.077 0.000 1.357 31 I CB -1.094 36.916 38.000 0.016 0.000 1.051 31 I HN 0.388 nan 8.210 nan 0.000 0.409 32 D N 0.298 120.755 120.400 0.094 0.000 2.149 32 D HA -0.205 4.435 4.640 0.000 0.000 0.194 32 D C 2.270 178.654 176.300 0.141 0.000 1.001 32 D CA 2.154 56.213 54.000 0.100 0.000 0.849 32 D CB -0.632 40.223 40.800 0.093 0.000 0.939 32 D HN 0.408 nan 8.370 nan 0.000 0.449 33 T N 0.351 115.029 114.554 0.207 0.000 2.812 33 T HA -0.052 4.298 4.350 0.000 0.000 0.264 33 T C 2.315 177.176 174.700 0.269 0.000 1.042 33 T CA 0.638 62.920 62.100 0.303 0.000 1.140 33 T CB -0.283 68.832 68.868 0.410 0.000 0.870 33 T HN 0.055 nan 8.240 nan 0.000 0.445 34 I N 1.418 122.111 120.570 0.205 0.000 2.208 34 I HA -0.060 4.110 4.170 0.000 0.000 0.245 34 I C 2.477 178.616 176.117 0.036 0.000 1.097 34 I CA 0.870 62.202 61.300 0.054 0.000 1.363 34 I CB -1.256 36.732 38.000 -0.020 0.000 1.051 34 I HN 0.394 nan 8.210 nan 0.000 0.413 35 L N -0.347 120.909 121.223 0.054 0.000 2.275 35 L HA -0.164 4.176 4.340 0.000 0.000 0.215 35 L C 2.475 179.362 176.870 0.028 0.000 1.119 35 L CA 1.342 56.200 54.840 0.031 0.000 0.790 35 L CB -0.735 41.346 42.059 0.037 0.000 0.919 35 L HN 0.401 nan 8.230 nan 0.000 0.443 36 E N 0.056 120.289 120.200 0.056 0.000 2.347 36 E HA 0.102 4.452 4.350 0.000 0.000 0.196 36 E C 0.752 177.364 176.600 0.020 0.000 1.008 36 E CA 0.432 56.858 56.400 0.043 0.000 0.852 36 E CB 0.099 29.840 29.700 0.068 0.000 0.783 36 E HN 0.465 nan 8.360 nan 0.000 0.505 37 G N -0.724 108.085 108.800 0.014 0.000 2.697 37 G HA2 -0.097 3.863 3.960 0.000 0.000 0.684 37 G HA3 -0.097 3.863 3.960 0.000 0.000 0.684 37 G C -0.028 174.883 174.900 0.019 0.000 1.274 37 G CA -0.625 44.456 45.100 -0.031 0.000 0.806 37 G HN -0.013 nan 8.290 nan 0.000 0.644 38 V N 1.272 121.155 119.914 -0.052 0.000 3.219 38 V HA 0.397 4.517 4.120 0.000 0.000 0.240 38 V C 0.693 176.876 176.094 0.148 0.000 1.222 38 V CA 2.132 64.492 62.300 0.099 0.000 1.181 38 V CB -0.043 31.815 31.823 0.058 0.000 0.941 38 V HN 1.427 nan 8.190 nan 0.000 0.471 39 H N -2.056 117.014 119.070 -0.000 0.000 3.037 39 H HA 0.586 5.142 4.556 -0.000 0.000 0.355 39 H C -1.030 174.270 175.328 -0.047 0.000 1.263 39 H CA -1.095 54.936 56.048 -0.028 0.000 1.129 39 H CB 0.606 30.313 29.762 -0.092 0.000 1.861 39 H HN 0.026 nan 8.280 nan 0.000 0.546 40 D N 2.322 122.771 120.400 0.082 0.000 2.583 40 D HA -0.019 4.621 4.640 0.000 0.000 0.232 40 D C -1.175 175.174 176.300 0.083 0.000 1.128 40 D CA -1.525 52.498 54.000 0.039 0.000 0.859 40 D CB 0.895 41.719 40.800 0.040 0.000 1.169 40 D HN 0.446 nan 8.370 nan 0.000 0.481 41 P HA -0.117 nan 4.420 nan 0.000 0.225 41 P C 0.486 177.802 177.300 0.028 0.000 1.148 41 P CA 0.671 63.761 63.100 -0.017 0.000 0.779 41 P CB 0.303 31.970 31.700 -0.055 0.000 0.780 42 D N -0.763 119.648 120.400 0.019 0.000 2.348 42 D HA -0.012 4.628 4.640 0.000 0.000 0.216 42 D C 0.812 177.099 176.300 -0.022 0.000 0.970 42 D CA 0.795 54.792 54.000 -0.006 0.000 0.889 42 D CB 0.287 41.079 40.800 -0.012 0.000 0.912 42 D HN 0.138 nan 8.370 nan 0.000 0.524 43 R N 0.250 120.750 120.500 -0.000 0.000 2.732 43 R HA 0.475 4.815 4.340 0.000 0.000 0.278 43 R C -0.473 175.691 176.300 -0.226 0.000 0.976 43 R CA -0.799 55.236 56.100 -0.109 0.000 0.963 43 R CB 1.719 31.944 30.300 -0.125 0.000 1.150 43 R HN -0.056 nan 8.270 nan 0.000 0.478 44 M N 4.008 123.407 119.600 -0.334 0.000 2.007 44 M HA 0.336 4.816 4.480 0.000 0.000 0.285 44 M C -2.206 173.835 176.300 -0.432 0.000 0.893 44 M CA -2.202 52.844 55.300 -0.422 0.000 0.925 44 M CB 1.668 34.114 32.600 -0.257 0.000 1.568 44 M HN 0.208 nan 8.290 nan 0.000 0.414 45 P HA 0.141 nan 4.420 nan 0.000 0.245 45 P C -0.422 176.793 177.300 -0.142 0.000 1.203 45 P CA 0.582 63.461 63.100 -0.368 0.000 0.792 45 P CB 0.047 31.301 31.700 -0.743 0.000 0.997 46 F N -0.389 119.668 119.950 0.178 0.000 2.397 46 F HA 0.291 4.817 4.527 -0.000 0.000 0.331 46 F C 2.032 178.056 175.800 0.375 0.000 1.090 46 F CA -0.775 57.369 58.000 0.241 0.000 1.065 46 F CB 0.923 40.012 39.000 0.148 0.000 1.184 46 F HN -0.330 nan 8.300 nan 0.000 0.499 47 S N 0.674 116.668 115.700 0.490 0.000 2.368 47 S HA -0.058 4.412 4.470 0.000 0.000 0.225 47 S C 0.534 175.316 174.600 0.303 0.000 1.030 47 S CA 0.687 59.115 58.200 0.381 0.000 0.999 47 S CB -0.013 63.317 63.200 0.217 0.000 0.844 47 S HN 0.279 nan 8.310 nan 0.000 0.459 48 V N 3.850 123.949 119.914 0.310 0.000 2.370 48 V HA 0.274 4.394 4.120 0.000 0.000 0.283 48 V C -2.162 174.095 176.094 0.272 0.000 1.023 48 V CA -1.818 60.627 62.300 0.242 0.000 0.857 48 V CB 1.571 33.504 31.823 0.184 0.000 0.985 48 V HN 0.139 nan 8.190 nan 0.000 0.443 49 P HA -0.006 nan 4.420 nan 0.000 0.238 49 P C 1.121 178.454 177.300 0.055 0.000 1.714 49 P CA -0.091 63.065 63.100 0.094 0.000 0.908 49 P CB -0.270 31.463 31.700 0.055 0.000 1.893 50 W N 0.951 122.257 121.300 0.010 0.000 2.402 50 W HA -0.122 4.538 4.660 0.000 0.000 0.286 50 W C 0.649 177.124 176.519 -0.074 0.000 1.221 50 W CA 1.412 58.701 57.345 -0.093 0.000 1.257 50 W CB -2.297 27.013 29.460 -0.249 0.000 1.120 50 W HN 0.098 nan 8.180 nan 0.000 0.551 51 T N -0.604 113.589 114.554 -0.601 0.000 3.007 51 T HA -0.060 4.290 4.350 0.000 0.000 0.270 51 T C 1.696 176.279 174.700 -0.195 0.000 1.107 51 T CA 0.693 62.495 62.100 -0.496 0.000 1.118 51 T CB -0.374 68.152 68.868 -0.570 0.000 0.889 51 T HN -0.044 nan 8.240 nan 0.000 0.506 52 R N 1.852 122.296 120.500 -0.094 0.000 2.189 52 R HA 0.359 4.699 4.340 0.000 0.000 0.218 52 R C 1.486 177.774 176.300 -0.020 0.000 1.074 52 R CA 0.506 56.579 56.100 -0.044 0.000 0.991 52 R CB -1.285 29.008 30.300 -0.012 0.000 0.883 52 R HN 0.599 nan 8.270 nan 0.000 0.457 53 A N 1.721 124.545 122.820 0.006 0.000 2.547 53 A HA 0.104 4.424 4.320 0.000 0.000 0.233 53 A C 0.662 178.255 177.584 0.014 0.000 1.067 53 A CA 0.236 52.291 52.037 0.030 0.000 0.763 53 A CB 0.101 19.140 19.000 0.066 0.000 1.007 53 A HN 0.418 nan 8.150 nan 0.000 0.506 54 S N 1.614 117.326 115.700 0.021 0.000 2.589 54 S HA 0.186 4.656 4.470 0.000 0.000 0.265 54 S C 1.012 175.622 174.600 0.018 0.000 1.342 54 S CA -0.090 58.118 58.200 0.012 0.000 1.005 54 S CB 0.529 63.739 63.200 0.015 0.000 0.909 54 S HN 0.664 nan 8.310 nan 0.000 0.555 55 R N 0.522 121.028 120.500 0.009 0.000 2.193 55 R HA -0.090 4.250 4.340 0.000 0.000 0.229 55 R C 1.685 178.001 176.300 0.027 0.000 1.110 55 R CA 1.537 57.645 56.100 0.014 0.000 0.988 55 R CB -0.319 29.985 30.300 0.006 0.000 0.871 55 R HN 0.709 nan 8.270 nan 0.000 0.458 56 E N 0.234 120.452 120.200 0.029 0.000 2.076 56 E HA -0.112 4.238 4.350 0.000 0.000 0.190 56 E C 1.230 177.864 176.600 0.057 0.000 0.979 56 E CA 1.059 57.481 56.400 0.037 0.000 0.807 56 E CB 0.040 29.757 29.700 0.028 0.000 0.761 56 E HN 0.203 nan 8.360 nan 0.000 0.454 57 D N -0.347 120.090 120.400 0.063 0.000 2.271 57 D HA 0.040 4.680 4.640 0.000 0.000 0.206 57 D C 1.846 178.211 176.300 0.108 0.000 0.967 57 D CA 0.189 54.246 54.000 0.095 0.000 0.867 57 D CB 0.005 40.856 40.800 0.085 0.000 0.960 57 D HN 0.084 nan 8.370 nan 0.000 0.509 58 L N 0.975 122.243 121.223 0.075 0.000 2.012 58 L HA -0.153 4.187 4.340 0.000 0.000 0.210 58 L C -0.534 176.361 176.870 0.042 0.000 1.073 58 L CA 1.565 56.444 54.840 0.065 0.000 0.748 58 L CB -1.212 40.879 42.059 0.053 0.000 0.891 58 L HN 0.076 nan 8.230 nan 0.000 0.431 59 P HA -0.247 nan 4.420 nan 0.000 0.214 59 P C 1.532 178.835 177.300 0.005 0.000 1.163 59 P CA 1.551 64.665 63.100 0.024 0.000 0.889 59 P CB -0.113 31.619 31.700 0.054 0.000 0.790 60 F N 0.721 120.651 119.950 -0.034 0.000 2.146 60 F HA -0.166 4.361 4.527 0.000 0.000 0.298 60 F C 1.724 177.498 175.800 -0.043 0.000 1.096 60 F CA 1.431 59.411 58.000 -0.033 0.000 1.275 60 F CB -0.896 38.123 39.000 0.032 0.000 1.008 60 F HN -0.188 nan 8.300 nan 0.000 0.480 61 N N -0.154 118.513 118.700 -0.056 0.000 2.137 61 N HA -0.172 4.568 4.740 0.000 0.000 0.190 61 N C 1.754 177.111 175.510 -0.254 0.000 1.017 61 N CA 2.053 55.024 53.050 -0.130 0.000 0.859 61 N CB -0.986 37.505 38.487 0.007 0.000 1.002 61 N HN 0.324 nan 8.380 nan 0.000 0.428 62 T N 1.003 115.402 114.554 -0.259 0.000 2.894 62 T HA 0.150 4.500 4.350 0.000 0.000 0.258 62 T C 2.117 176.578 174.700 -0.398 0.000 1.043 62 T CA 0.260 62.183 62.100 -0.295 0.000 1.141 62 T CB -0.071 68.659 68.868 -0.229 0.000 0.873 62 T HN 0.087 nan 8.240 nan 0.000 0.449 63 L N 0.850 121.722 121.223 -0.585 0.000 1.994 63 L HA -0.110 4.230 4.340 0.000 0.000 0.208 63 L C 2.893 179.150 176.870 -1.021 0.000 1.071 63 L CA 1.154 55.370 54.840 -1.041 0.000 0.745 63 L CB -0.682 40.577 42.059 -1.334 0.000 0.892 63 L HN 0.271 nan 8.230 nan 0.000 0.431 64 S N -0.896 114.319 115.700 -0.809 0.000 2.359 64 S HA -0.329 4.141 4.470 0.000 0.000 0.223 64 S C 2.077 176.597 174.600 -0.134 0.000 1.039 64 S CA 1.938 59.925 58.200 -0.355 0.000 1.042 64 S CB -0.319 62.547 63.200 -0.556 0.000 0.915 64 S HN 0.565 nan 8.310 nan 0.000 0.439 65 H N 0.936 119.839 119.070 -0.279 0.000 2.290 65 H HA 0.011 4.567 4.556 0.000 0.000 0.298 65 H C 1.991 177.226 175.328 -0.156 0.000 1.087 65 H CA 2.296 58.220 56.048 -0.207 0.000 1.291 65 H CB -0.554 29.031 29.762 -0.295 0.000 1.369 65 H HN 0.376 nan 8.280 nan 0.000 0.492 66 L N -1.249 119.805 121.223 -0.282 0.000 2.046 66 L HA -0.215 4.125 4.340 0.000 0.000 0.208 66 L C 2.399 179.214 176.870 -0.092 0.000 1.077 66 L CA 0.852 55.545 54.840 -0.244 0.000 0.747 66 L CB -0.516 41.408 42.059 -0.225 0.000 0.896 66 L HN 0.415 nan 8.230 nan 0.000 0.432 67 W N 0.767 121.999 121.300 -0.114 0.000 2.335 67 W HA -0.206 4.453 4.660 -0.000 0.000 0.311 67 W C 2.658 179.125 176.519 -0.087 0.000 1.213 67 W CA 1.106 58.406 57.345 -0.075 0.000 1.274 67 W CB -0.939 28.477 29.460 -0.073 0.000 1.148 67 W HN 0.312 nan 8.180 nan 0.000 0.498 68 Q N -0.395 119.473 119.800 0.113 0.000 2.124 68 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 68 Q C 2.225 178.212 176.000 -0.021 0.000 0.977 68 Q CA 1.540 57.359 55.803 0.027 0.000 0.850 68 Q CB -0.331 28.407 28.738 -0.001 0.000 0.901 68 Q HN 0.418 nan 8.270 nan 0.000 0.429 69 Q N -0.070 119.672 119.800 -0.096 0.000 2.123 69 Q HA -0.079 4.261 4.340 0.000 0.000 0.199 69 Q C 2.092 178.126 176.000 0.057 0.000 0.966 69 Q CA 0.774 56.543 55.803 -0.058 0.000 0.845 69 Q CB 0.091 28.736 28.738 -0.154 0.000 0.907 69 Q HN 0.361 nan 8.270 nan 0.000 0.439 70 L N 0.114 121.375 121.223 0.064 0.000 2.017 70 L HA -0.181 4.159 4.340 0.000 0.000 0.208 70 L C 2.485 179.383 176.870 0.047 0.000 1.073 70 L CA 1.167 56.065 54.840 0.097 0.000 0.745 70 L CB -0.601 41.546 42.059 0.146 0.000 0.894 70 L HN 0.192 nan 8.230 nan 0.000 0.432 71 A N 0.085 122.921 122.820 0.027 0.000 2.019 71 A HA -0.082 4.238 4.320 0.000 0.000 0.219 71 A C 2.240 179.820 177.584 -0.006 0.000 1.164 71 A CA 1.566 53.584 52.037 -0.032 0.000 0.644 71 A CB -0.975 18.013 19.000 -0.020 0.000 0.805 71 A HN 0.468 nan 8.150 nan 0.000 0.449 72 G N -1.945 106.885 108.800 0.050 0.000 2.985 72 G HA2 0.198 4.158 3.960 0.000 0.000 0.209 72 G HA3 0.198 4.158 3.960 0.000 0.000 0.209 72 G C 0.319 175.286 174.900 0.112 0.000 1.165 72 G CA -0.375 44.760 45.100 0.058 0.000 0.776 72 G HN 0.384 nan 8.290 nan 0.000 0.541 73 F N 2.008 121.981 119.950 0.038 0.000 2.571 73 F HA 0.328 4.855 4.527 0.000 0.000 0.390 73 F C 0.520 176.374 175.800 0.090 0.000 1.043 73 F CA 0.330 58.401 58.000 0.119 0.000 1.164 73 F CB 0.403 39.510 39.000 0.178 0.000 1.049 73 F HN -0.134 nan 8.300 nan 0.000 0.552 74 K N 5.633 125.865 120.400 -0.279 0.000 2.426 74 K HA 0.271 4.591 4.320 0.000 0.000 0.251 74 K C 0.694 177.129 176.600 -0.275 0.000 0.941 74 K CA -1.029 55.172 56.287 -0.145 0.000 0.808 74 K CB 2.131 34.607 32.500 -0.041 0.000 1.265 74 K HN 0.577 nan 8.250 nan 0.000 0.432 75 R N 0.984 121.443 120.500 -0.069 0.000 2.113 75 R HA -0.205 4.135 4.340 0.000 0.000 0.244 75 R C 0.198 176.597 176.300 0.166 0.000 1.142 75 R CA 2.250 58.386 56.100 0.061 0.000 0.953 75 R CB 0.049 30.415 30.300 0.110 0.000 0.860 75 R HN 0.597 nan 8.270 nan 0.000 0.438 76 D N -0.577 119.864 120.400 0.068 0.000 2.339 76 D HA 0.036 4.676 4.640 0.000 0.000 0.217 76 D C -0.531 175.739 176.300 -0.051 0.000 1.050 76 D CA 0.529 54.552 54.000 0.038 0.000 0.856 76 D CB 0.432 41.246 40.800 0.023 0.000 0.922 76 D HN 0.148 nan 8.370 nan 0.000 0.518 77 D N 0.748 121.092 120.400 -0.094 0.000 2.312 77 D HA 0.054 4.694 4.640 0.000 0.000 0.229 77 D C -1.319 174.888 176.300 -0.156 0.000 1.337 77 D CA -0.569 53.333 54.000 -0.164 0.000 0.964 77 D CB 0.358 41.104 40.800 -0.090 0.000 1.456 77 D HN 0.041 nan 8.370 nan 0.000 0.547 78 W N 1.699 122.853 121.300 -0.244 0.000 3.107 78 W HA 0.723 5.383 4.660 0.000 0.000 0.331 78 W C -1.540 174.937 176.519 -0.069 0.000 1.204 78 W CA -1.126 56.034 57.345 -0.309 0.000 1.184 78 W CB 1.295 30.260 29.460 -0.826 0.000 1.421 78 W HN 0.221 nan 8.180 nan 0.000 0.544 79 S N 1.913 117.877 115.700 0.441 0.000 2.571 79 S HA 0.673 5.143 4.470 0.000 0.000 0.284 79 S C -1.406 173.457 174.600 0.438 0.000 1.128 79 S CA -0.641 57.778 58.200 0.365 0.000 0.970 79 S CB 0.943 64.231 63.200 0.145 0.000 1.039 79 S HN 0.476 nan 8.310 nan 0.000 0.485 80 L N 6.237 127.712 121.223 0.419 0.000 2.324 80 L HA 0.456 4.796 4.340 0.000 0.000 0.274 80 L C -2.198 174.740 176.870 0.114 0.000 1.012 80 L CA -1.878 53.111 54.840 0.247 0.000 0.859 80 L CB 1.880 44.065 42.059 0.209 0.000 1.224 80 L HN 0.482 nan 8.230 nan 0.000 0.429 81 P HA 0.161 nan 4.420 nan 0.000 0.231 81 P C -0.342 176.929 177.300 -0.048 0.000 1.811 81 P CA -0.241 62.863 63.100 0.006 0.000 1.051 81 P CB 0.011 31.705 31.700 -0.011 0.000 1.951 82 L N 1.609 122.789 121.223 -0.072 0.000 2.477 82 L HA 0.257 4.597 4.340 0.000 0.000 0.272 82 L C 1.200 177.983 176.870 -0.145 0.000 1.157 82 L CA -0.522 54.245 54.840 -0.122 0.000 0.889 82 L CB 0.196 42.162 42.059 -0.154 0.000 1.158 82 L HN 0.217 nan 8.230 nan 0.000 0.473 83 A N 4.507 127.245 122.820 -0.137 0.000 2.477 83 A HA 0.413 4.733 4.320 0.000 0.000 0.246 83 A C -0.072 177.401 177.584 -0.186 0.000 1.078 83 A CA -0.281 51.657 52.037 -0.165 0.000 0.770 83 A CB 0.382 19.316 19.000 -0.110 0.000 1.011 83 A HN 0.466 nan 8.150 nan 0.000 0.494 84 V N 4.010 123.780 119.914 -0.239 0.000 2.370 84 V HA 0.328 4.448 4.120 0.000 0.000 0.283 84 V C -0.541 175.392 176.094 -0.269 0.000 1.023 84 V CA -0.292 61.864 62.300 -0.240 0.000 0.857 84 V CB 0.895 32.566 31.823 -0.254 0.000 0.985 84 V HN 0.686 nan 8.190 nan 0.000 0.443 85 L N 6.058 127.138 121.223 -0.239 0.000 2.307 85 L HA 0.612 4.952 4.340 0.000 0.000 0.284 85 L C -0.190 176.503 176.870 -0.294 0.000 1.023 85 L CA -0.076 54.618 54.840 -0.243 0.000 0.810 85 L CB 1.925 43.885 42.059 -0.166 0.000 1.231 85 L HN 0.374 nan 8.230 nan 0.000 0.423 86 V N 2.686 122.387 119.914 -0.355 0.000 2.448 86 V HA 0.390 4.510 4.120 0.000 0.000 0.295 86 V C -0.473 175.491 176.094 -0.216 0.000 1.025 86 V CA -0.654 61.434 62.300 -0.354 0.000 0.859 86 V CB 1.546 33.042 31.823 -0.546 0.000 0.988 86 V HN 0.828 nan 8.190 nan 0.000 0.431 87 D N 4.029 124.345 120.400 -0.140 0.000 2.870 87 D HA -0.188 4.452 4.640 0.000 0.000 0.228 87 D C 1.324 177.576 176.300 -0.080 0.000 1.147 87 D CA 1.665 55.616 54.000 -0.082 0.000 0.757 87 D CB -1.203 39.566 40.800 -0.052 0.000 1.091 87 D HN 1.426 nan 8.370 nan 0.000 0.429 88 G N -0.789 107.954 108.800 -0.095 0.000 2.189 88 G HA2 -0.375 3.585 3.960 0.000 0.000 0.267 88 G HA3 -0.375 3.585 3.960 0.000 0.000 0.267 88 G C 0.269 175.117 174.900 -0.087 0.000 0.975 88 G CA 0.683 45.734 45.100 -0.081 0.000 0.644 88 G HN 0.455 nan 8.290 nan 0.000 0.537 89 R N 0.082 120.512 120.500 -0.117 0.000 2.637 89 R HA 0.715 5.055 4.340 0.000 0.000 0.291 89 R C 0.207 176.396 176.300 -0.185 0.000 0.963 89 R CA -0.142 55.888 56.100 -0.118 0.000 0.901 89 R CB 1.594 31.839 30.300 -0.090 0.000 1.160 89 R HN 0.607 nan 8.270 nan 0.000 0.457 90 A N 1.944 124.676 122.820 -0.146 0.000 2.451 90 A HA 0.244 4.564 4.320 0.000 0.000 0.266 90 A C 1.191 178.629 177.584 -0.243 0.000 1.119 90 A CA -0.426 51.505 52.037 -0.178 0.000 0.786 90 A CB 0.109 19.049 19.000 -0.101 0.000 1.061 90 A HN 0.649 nan 8.150 nan 0.000 0.503 91 V N 0.755 120.441 119.914 -0.380 0.000 3.643 91 V HA 0.640 4.760 4.120 0.000 0.000 0.280 91 V C 0.746 176.675 176.094 -0.276 0.000 1.351 91 V CA 0.675 62.666 62.300 -0.515 0.000 1.073 91 V CB -0.777 30.499 31.823 -0.911 0.000 0.863 91 V HN 1.628 nan 8.190 nan 0.000 0.436 92 G N -0.669 107.848 108.800 -0.471 0.000 2.321 92 G HA2 0.486 4.446 3.960 0.000 0.000 0.296 92 G HA3 0.486 4.446 3.960 0.000 0.000 0.296 92 G C -1.904 172.421 174.900 -0.957 0.000 1.287 92 G CA 0.064 44.561 45.100 -1.005 0.000 0.846 92 G HN 0.426 nan 8.290 nan 0.000 0.508 93 V N 0.434 119.630 119.914 -1.197 0.000 2.577 93 V HA 0.632 4.752 4.120 0.000 0.000 0.303 93 V C -0.635 175.233 176.094 -0.376 0.000 1.042 93 V CA -0.568 61.332 62.300 -0.667 0.000 0.872 93 V CB 1.629 33.130 31.823 -0.535 0.000 0.998 93 V HN 0.817 nan 8.190 nan 0.000 0.423 94 Q N 3.711 123.389 119.800 -0.204 0.000 2.400 94 Q HA 0.715 5.055 4.340 0.000 0.000 0.255 94 Q C -0.303 175.675 176.000 -0.035 0.000 1.008 94 Q CA -0.063 55.692 55.803 -0.081 0.000 0.841 94 Q CB 1.402 30.109 28.738 -0.052 0.000 1.220 94 Q HN 0.961 nan 8.270 nan 0.000 0.474 95 A N 3.560 126.392 122.820 0.019 0.000 2.304 95 A HA 0.717 5.037 4.320 0.000 0.000 0.301 95 A C -1.307 176.335 177.584 0.096 0.000 1.132 95 A CA -0.523 51.551 52.037 0.062 0.000 0.819 95 A CB 0.705 19.758 19.000 0.088 0.000 1.094 95 A HN 0.689 nan 8.150 nan 0.000 0.492 96 L N 1.459 122.773 121.223 0.153 0.000 2.381 96 L HA 0.759 5.099 4.340 0.000 0.000 0.268 96 L C 0.024 177.061 176.870 0.279 0.000 0.997 96 L CA 0.439 55.402 54.840 0.205 0.000 0.818 96 L CB 2.178 44.405 42.059 0.281 0.000 1.310 96 L HN 1.046 nan 8.230 nan 0.000 0.416 97 S N 2.200 117.917 115.700 0.028 0.000 2.570 97 S HA 0.921 5.391 4.470 0.000 0.000 0.270 97 S C -1.190 172.990 174.600 -0.699 0.000 1.149 97 S CA -0.468 57.556 58.200 -0.293 0.000 0.837 97 S CB 1.758 64.897 63.200 -0.101 0.000 1.124 97 S HN 0.830 nan 8.310 nan 0.000 0.465 98 S N 0.367 115.390 115.700 -1.128 0.000 2.543 98 S HA 0.570 5.040 4.470 0.000 0.000 0.274 98 S C -2.025 172.175 174.600 -0.665 0.000 1.149 98 S CA -0.726 56.968 58.200 -0.843 0.000 0.866 98 S CB 1.578 64.265 63.200 -0.854 0.000 1.111 98 S HN 0.892 nan 8.310 nan 0.000 0.457 99 K N 1.854 122.064 120.400 -0.317 0.000 2.292 99 K HA 0.376 4.696 4.320 0.000 0.000 0.257 99 K C -0.956 175.588 176.600 -0.094 0.000 0.940 99 K CA -0.363 55.808 56.287 -0.194 0.000 0.811 99 K CB 0.655 33.078 32.500 -0.129 0.000 1.120 99 K HN 0.745 nan 8.250 nan 0.000 0.428 100 D N 3.455 123.828 120.400 -0.045 0.000 2.772 100 D HA -0.242 4.398 4.640 0.000 0.000 0.233 100 D C 0.440 176.767 176.300 0.045 0.000 1.143 100 D CA 0.721 54.724 54.000 0.006 0.000 0.700 100 D CB -1.216 39.572 40.800 -0.019 0.000 1.076 100 D HN 0.584 nan 8.370 nan 0.000 0.430 101 F N 0.996 120.928 119.950 -0.030 0.000 2.095 101 F HA -0.083 4.444 4.527 0.000 0.000 0.298 101 F C -0.822 175.025 175.800 0.079 0.000 1.104 101 F CA 1.585 59.607 58.000 0.036 0.000 1.232 101 F CB -0.874 38.240 39.000 0.190 0.000 0.987 101 F HN 0.077 nan 8.300 nan 0.000 0.475 102 P HA -0.178 nan 4.420 nan 0.000 0.218 102 P C 1.920 179.124 177.300 -0.160 0.000 1.146 102 P CA 1.918 64.979 63.100 -0.065 0.000 0.813 102 P CB -0.109 31.644 31.700 0.087 0.000 0.778 103 I N -1.759 118.736 120.570 -0.124 0.000 2.685 103 I HA -0.073 4.097 4.170 0.000 0.000 0.251 103 I C 2.536 178.564 176.117 -0.148 0.000 1.102 103 I CA 1.843 63.077 61.300 -0.109 0.000 1.442 103 I CB -2.020 35.947 38.000 -0.055 0.000 1.194 103 I HN 0.173 nan 8.210 nan 0.000 0.448 104 T N -2.612 111.849 114.554 -0.155 0.000 2.985 104 T HA -0.113 4.237 4.350 0.000 0.000 0.266 104 T C 1.321 175.892 174.700 -0.216 0.000 1.076 104 T CA 0.298 62.317 62.100 -0.135 0.000 1.135 104 T CB -0.251 68.572 68.868 -0.074 0.000 0.890 104 T HN 0.351 nan 8.240 nan 0.000 0.480 105 R N 1.162 121.373 120.500 -0.482 0.000 3.610 105 R HA -0.162 4.178 4.340 0.000 0.000 0.274 105 R C -0.099 176.102 176.300 -0.165 0.000 1.123 105 R CA 0.861 56.527 56.100 -0.724 0.000 0.747 105 R CB -2.495 27.525 30.300 -0.466 0.000 1.149 105 R HN 0.841 nan 8.270 nan 0.000 0.471 106 Q N 0.369 120.173 119.800 0.007 0.000 2.331 106 Q HA 0.517 4.857 4.340 0.000 0.000 0.267 106 Q C -0.307 175.763 176.000 0.118 0.000 1.006 106 Q CA -0.702 55.142 55.803 0.067 0.000 0.818 106 Q CB 2.017 30.765 28.738 0.016 0.000 1.276 106 Q HN 0.177 nan 8.270 nan 0.000 0.450 107 V N 0.981 120.919 119.914 0.041 0.000 2.769 107 V HA 0.721 4.841 4.120 0.000 0.000 0.312 107 V C -0.707 175.371 176.094 -0.027 0.000 1.058 107 V CA -0.717 61.552 62.300 -0.051 0.000 0.952 107 V CB 1.781 33.547 31.823 -0.094 0.000 1.019 107 V HN 0.950 nan 8.190 nan 0.000 0.445 108 D N 1.919 122.295 120.400 -0.041 0.000 2.585 108 D HA 0.759 5.399 4.640 0.000 0.000 0.254 108 D C -0.577 175.748 176.300 0.042 0.000 1.067 108 D CA -0.160 53.856 54.000 0.027 0.000 1.090 108 D CB 2.162 42.978 40.800 0.026 0.000 1.408 108 D HN 1.052 nan 8.370 nan 0.000 0.554 109 S N -1.742 114.005 115.700 0.078 0.000 2.618 109 S HA 0.820 5.290 4.470 0.000 0.000 0.277 109 S C -0.409 174.246 174.600 0.093 0.000 1.138 109 S CA -0.705 57.549 58.200 0.089 0.000 0.844 109 S CB 1.708 64.975 63.200 0.110 0.000 1.127 109 S HN 0.935 nan 8.310 nan 0.000 0.474 110 G N 0.189 109.055 108.800 0.111 0.000 2.706 110 G HA2 0.722 4.682 3.960 0.000 0.000 0.297 110 G HA3 0.722 4.682 3.960 0.000 0.000 0.297 110 G C -1.009 173.992 174.900 0.169 0.000 1.403 110 G CA -0.421 44.773 45.100 0.157 0.000 0.954 110 G HN 1.591 nan 8.290 nan 0.000 0.500 111 S N 0.206 116.054 115.700 0.246 0.000 2.596 111 S HA 0.890 5.360 4.470 0.000 0.000 0.270 111 S C -1.282 173.589 174.600 0.452 0.000 1.155 111 S CA -0.948 57.376 58.200 0.208 0.000 0.827 111 S CB 2.006 65.281 63.200 0.126 0.000 1.130 111 S HN 1.717 nan 8.310 nan 0.000 0.467 112 W N 0.041 121.516 121.300 0.291 0.000 3.275 112 W HA 0.692 5.352 4.660 0.000 0.000 0.306 112 W C -3.013 173.679 176.519 0.288 0.000 1.259 112 W CA -1.162 56.417 57.345 0.389 0.000 1.194 112 W CB 0.412 30.226 29.460 0.590 0.000 1.375 112 W HN 0.737 nan 8.180 nan 0.000 0.564 113 L N 1.986 123.557 121.223 0.581 0.000 2.388 113 L HA 0.668 5.008 4.340 0.000 0.000 0.264 113 L C 0.959 178.241 176.870 0.687 0.000 0.998 113 L CA -0.914 54.191 54.840 0.441 0.000 0.817 113 L CB 2.154 44.419 42.059 0.343 0.000 1.338 113 L HN 0.711 nan 8.230 nan 0.000 0.414 114 G N 1.046 110.276 108.800 0.716 0.000 2.484 114 G HA2 0.151 4.111 3.960 0.000 0.000 0.235 114 G HA3 0.151 4.111 3.960 0.000 0.000 0.235 114 G C 0.926 176.046 174.900 0.366 0.000 1.282 114 G CA -0.272 45.180 45.100 0.587 0.000 0.857 114 G HN 0.702 nan 8.290 nan 0.000 0.571 115 L N 1.170 122.511 121.223 0.196 0.000 2.021 115 L HA -0.204 4.136 4.340 0.000 0.000 0.215 115 L C 3.159 180.046 176.870 0.028 0.000 1.074 115 L CA 2.044 56.947 54.840 0.107 0.000 0.760 115 L CB -0.158 41.928 42.059 0.045 0.000 0.889 115 L HN 0.758 nan 8.230 nan 0.000 0.433 116 R N -1.375 119.029 120.500 -0.160 0.000 2.285 116 R HA -0.156 4.184 4.340 0.000 0.000 0.213 116 R C 1.023 177.141 176.300 -0.304 0.000 1.068 116 R CA 1.087 57.006 56.100 -0.300 0.000 1.004 116 R CB -0.461 29.548 30.300 -0.484 0.000 0.873 116 R HN 0.385 nan 8.270 nan 0.000 0.467 117 Y N 1.119 121.536 120.300 0.195 0.000 2.467 117 Y HA 0.271 4.822 4.550 0.000 0.000 0.250 117 Y C 0.335 176.425 175.900 0.315 0.000 1.155 117 Y CA -0.629 57.618 58.100 0.245 0.000 1.249 117 Y CB 0.176 38.789 38.460 0.256 0.000 1.146 117 Y HN 0.021 nan 8.280 nan 0.000 0.524 118 Q N -0.085 119.921 119.800 0.343 0.000 2.259 118 Q HA 0.447 4.787 4.340 0.000 0.000 0.246 118 Q C 1.008 177.100 176.000 0.154 0.000 0.920 118 Q CA 0.405 56.352 55.803 0.240 0.000 0.895 118 Q CB 1.142 29.987 28.738 0.177 0.000 1.220 118 Q HN 0.529 nan 8.270 nan 0.000 0.439 119 G N 1.008 109.831 108.800 0.039 0.000 2.141 119 G HA2 -0.253 3.707 3.960 0.000 0.000 0.242 119 G HA3 -0.253 3.707 3.960 0.000 0.000 0.242 119 G C 0.349 175.074 174.900 -0.291 0.000 0.982 119 G CA -0.029 45.008 45.100 -0.104 0.000 0.662 119 G HN 0.820 nan 8.290 nan 0.000 0.527 120 H N -0.154 118.777 119.070 -0.232 0.000 2.586 120 H HA 0.304 4.860 4.556 0.000 0.000 0.273 120 H C 2.185 177.275 175.328 -0.397 0.000 0.997 120 H CA 0.867 56.667 56.048 -0.413 0.000 1.177 120 H CB 0.625 29.888 29.762 -0.832 0.000 1.471 120 H HN 1.279 nan 8.280 nan 0.000 0.538 121 G N 1.041 109.751 108.800 -0.150 0.000 2.159 121 G HA2 -0.349 3.611 3.960 0.000 0.000 0.256 121 G HA3 -0.349 3.611 3.960 0.000 0.000 0.256 121 G C 0.540 175.470 174.900 0.049 0.000 0.977 121 G CA 0.461 45.533 45.100 -0.048 0.000 0.652 121 G HN 0.356 nan 8.290 nan 0.000 0.531 122 Y N 0.534 120.901 120.300 0.112 0.000 2.224 122 Y HA 0.054 4.604 4.550 0.000 0.000 0.289 122 Y C 2.883 178.815 175.900 0.054 0.000 1.146 122 Y CA 1.439 59.581 58.100 0.071 0.000 1.182 122 Y CB -1.048 37.451 38.460 0.064 0.000 0.983 122 Y HN 0.266 nan 8.280 nan 0.000 0.524 123 G N -1.021 107.903 108.800 0.206 0.000 2.418 123 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 123 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 123 G C 1.765 176.729 174.900 0.105 0.000 1.158 123 G CA 1.604 46.785 45.100 0.135 0.000 0.771 123 G HN 0.360 nan 8.290 nan 0.000 0.545 124 T N 0.099 114.710 114.554 0.095 0.000 2.777 124 T HA -0.040 4.310 4.350 0.000 0.000 0.266 124 T C 2.118 176.886 174.700 0.112 0.000 1.040 124 T CA 1.447 63.600 62.100 0.089 0.000 1.141 124 T CB -0.055 68.853 68.868 0.067 0.000 0.868 124 T HN 0.509 nan 8.240 nan 0.000 0.444 125 E N 1.075 121.348 120.200 0.121 0.000 2.072 125 E HA -0.101 4.249 4.350 0.000 0.000 0.190 125 E C 2.331 178.994 176.600 0.105 0.000 0.982 125 E CA 0.839 57.310 56.400 0.117 0.000 0.803 125 E CB -0.147 29.636 29.700 0.138 0.000 0.755 125 E HN 0.607 nan 8.360 nan 0.000 0.453 126 M N -0.386 119.273 119.600 0.099 0.000 2.229 126 M HA -0.033 4.447 4.480 0.000 0.000 0.264 126 M C 2.166 178.515 176.300 0.083 0.000 1.063 126 M CA 1.281 56.617 55.300 0.060 0.000 1.114 126 M CB -0.151 32.463 32.600 0.023 0.000 1.387 126 M HN -0.129 nan 8.290 nan 0.000 0.420 127 R N 1.346 121.913 120.500 0.112 0.000 2.073 127 R HA 0.028 4.368 4.340 0.000 0.000 0.234 127 R C 2.429 178.850 176.300 0.202 0.000 1.134 127 R CA 2.241 58.433 56.100 0.154 0.000 0.952 127 R CB -1.010 29.392 30.300 0.171 0.000 0.850 127 R HN 0.577 nan 8.270 nan 0.000 0.433 128 A N 0.229 123.172 122.820 0.205 0.000 1.917 128 A HA -0.180 4.140 4.320 0.000 0.000 0.219 128 A C 2.354 180.098 177.584 0.267 0.000 1.182 128 A CA 2.079 54.270 52.037 0.257 0.000 0.633 128 A CB -1.136 17.980 19.000 0.193 0.000 0.819 128 A HN 0.508 nan 8.150 nan 0.000 0.448 129 A N -0.185 122.740 122.820 0.174 0.000 1.877 129 A HA -0.027 4.293 4.320 0.000 0.000 0.216 129 A C 2.361 180.055 177.584 0.182 0.000 1.186 129 A CA 2.469 54.594 52.037 0.147 0.000 0.620 129 A CB -1.279 17.754 19.000 0.055 0.000 0.822 129 A HN 1.201 nan 8.150 nan 0.000 0.443 130 V N -1.936 118.059 119.914 0.134 0.000 2.548 130 V HA -0.117 4.003 4.120 0.000 0.000 0.249 130 V C 2.257 178.416 176.094 0.109 0.000 1.055 130 V CA 1.666 64.040 62.300 0.124 0.000 1.065 130 V CB -1.000 30.872 31.823 0.082 0.000 0.681 130 V HN 0.438 nan 8.190 nan 0.000 0.462 131 L N -0.989 120.316 121.223 0.136 0.000 2.042 131 L HA -0.153 4.187 4.340 0.000 0.000 0.210 131 L C 2.668 179.488 176.870 -0.083 0.000 1.076 131 L CA 2.582 57.440 54.840 0.030 0.000 0.749 131 L CB -0.839 41.372 42.059 0.254 0.000 0.893 131 L HN 0.460 nan 8.230 nan 0.000 0.432 132 Y N 0.135 120.520 120.300 0.141 0.000 2.145 132 Y HA -0.345 4.206 4.550 0.000 0.000 0.286 132 Y C 2.490 178.376 175.900 -0.023 0.000 1.145 132 Y CA 1.652 59.879 58.100 0.211 0.000 1.148 132 Y CB -0.431 38.236 38.460 0.346 0.000 0.981 132 Y HN 0.092 nan 8.280 nan 0.000 0.507 133 F N 0.744 120.631 119.950 -0.105 0.000 2.069 133 F HA -0.217 4.310 4.527 0.000 0.000 0.298 133 F C 2.349 177.841 175.800 -0.515 0.000 1.113 133 F CA 1.881 59.680 58.000 -0.335 0.000 1.214 133 F CB -1.138 37.696 39.000 -0.278 0.000 0.978 133 F HN 0.115 nan 8.300 nan 0.000 0.474 134 A N 0.451 122.939 122.820 -0.553 0.000 1.859 134 A HA -0.240 4.080 4.320 0.000 0.000 0.218 134 A C 2.136 179.231 177.584 -0.815 0.000 1.209 134 A CA 2.333 53.921 52.037 -0.749 0.000 0.639 134 A CB -1.637 16.952 19.000 -0.684 0.000 0.835 134 A HN 0.448 nan 8.150 nan 0.000 0.450 135 F N -0.427 119.083 119.950 -0.733 0.000 2.128 135 F HA 0.084 4.611 4.527 0.000 0.000 0.295 135 F C 2.840 178.260 175.800 -0.633 0.000 1.100 135 F CA 1.068 58.598 58.000 -0.783 0.000 1.260 135 F CB -0.729 37.403 39.000 -1.446 0.000 1.009 135 F HN 0.253 nan 8.300 nan 0.000 0.476 136 A N -0.667 121.808 122.820 -0.576 0.000 1.970 136 A HA -0.037 4.283 4.320 0.000 0.000 0.216 136 A C 2.097 179.423 177.584 -0.430 0.000 1.170 136 A CA 1.229 52.986 52.037 -0.466 0.000 0.645 136 A CB -0.267 18.254 19.000 -0.798 0.000 0.816 136 A HN 0.248 nan 8.150 nan 0.000 0.447 137 E N -0.162 119.656 120.200 -0.637 0.000 2.132 137 E HA 0.120 4.470 4.350 0.000 0.000 0.193 137 E C 1.831 178.059 176.600 -0.619 0.000 0.951 137 E CA 0.563 56.548 56.400 -0.691 0.000 0.843 137 E CB -0.259 28.763 29.700 -1.131 0.000 0.807 137 E HN 0.586 nan 8.360 nan 0.000 0.467 138 L N 0.599 121.346 121.223 -0.794 0.000 2.509 138 L HA 0.095 4.435 4.340 0.000 0.000 0.222 138 L C -0.079 176.787 176.870 -0.007 0.000 1.123 138 L CA 0.190 54.762 54.840 -0.448 0.000 0.856 138 L CB -0.282 41.324 42.059 -0.755 0.000 0.985 138 L HN 0.051 nan 8.230 nan 0.000 0.456 139 E N -0.210 119.919 120.200 -0.118 0.000 2.340 139 E HA -0.198 4.153 4.350 0.000 0.000 0.240 139 E C 0.387 177.021 176.600 0.056 0.000 1.154 139 E CA 0.134 56.524 56.400 -0.017 0.000 0.717 139 E CB -1.224 28.480 29.700 0.007 0.000 1.250 139 E HN 0.516 nan 8.360 nan 0.000 0.386 140 A N 0.402 123.241 122.820 0.031 0.000 2.448 140 A HA 0.128 4.448 4.320 0.000 0.000 0.239 140 A C 1.033 178.667 177.584 0.084 0.000 1.080 140 A CA 0.510 52.566 52.037 0.031 0.000 0.779 140 A CB 0.451 19.304 19.000 -0.244 0.000 1.026 140 A HN 0.400 nan 8.150 nan 0.000 0.499 141 Q N -0.904 118.948 119.800 0.086 0.000 2.353 141 Q HA 0.300 4.640 4.340 0.000 0.000 0.240 141 Q C -0.887 175.277 176.000 0.274 0.000 0.868 141 Q CA 0.344 56.253 55.803 0.177 0.000 0.944 141 Q CB 0.997 29.764 28.738 0.049 0.000 1.104 141 Q HN 0.520 nan 8.270 nan 0.000 0.531 142 V N 0.293 120.323 119.914 0.193 0.000 2.851 142 V HA 0.704 4.824 4.120 0.000 0.000 0.307 142 V C -1.312 174.819 176.094 0.061 0.000 1.129 142 V CA -1.021 61.385 62.300 0.176 0.000 0.932 142 V CB 1.801 33.682 31.823 0.097 0.000 1.024 142 V HN 0.081 nan 8.190 nan 0.000 0.426 143 A N 2.464 125.341 122.820 0.095 0.000 2.342 143 A HA 0.968 5.288 4.320 0.000 0.000 0.323 143 A C -0.011 177.688 177.584 0.192 0.000 1.125 143 A CA -0.213 51.848 52.037 0.040 0.000 0.785 143 A CB 1.646 20.612 19.000 -0.057 0.000 1.221 143 A HN 1.120 nan 8.150 nan 0.000 0.463 144 T N -1.190 113.494 114.554 0.217 0.000 2.930 144 T HA 0.833 5.183 4.350 0.000 0.000 0.290 144 T C -0.213 174.650 174.700 0.271 0.000 1.052 144 T CA -0.411 61.855 62.100 0.278 0.000 1.017 144 T CB 1.690 70.648 68.868 0.149 0.000 1.137 144 T HN 1.427 nan 8.240 nan 0.000 0.511 145 S N -0.013 115.824 115.700 0.228 0.000 2.565 145 S HA 0.718 5.188 4.470 0.000 0.000 0.269 145 S C -1.716 172.973 174.600 0.148 0.000 1.153 145 S CA -1.043 57.225 58.200 0.114 0.000 0.835 145 S CB 1.228 64.363 63.200 -0.108 0.000 1.122 145 S HN 1.152 nan 8.310 nan 0.000 0.462 146 R N 1.030 121.580 120.500 0.083 0.000 2.725 146 R HA 0.846 5.186 4.340 0.000 0.000 0.277 146 R C -1.472 174.827 176.300 -0.000 0.000 0.987 146 R CA -0.902 55.227 56.100 0.048 0.000 0.901 146 R CB 1.659 31.923 30.300 -0.060 0.000 1.207 146 R HN 0.441 nan 8.270 nan 0.000 0.463 147 S N 1.401 117.109 115.700 0.013 0.000 2.541 147 S HA 0.500 4.970 4.470 0.000 0.000 0.280 147 S C -0.881 173.659 174.600 -0.100 0.000 1.112 147 S CA -0.722 57.459 58.200 -0.033 0.000 0.925 147 S CB 0.905 64.191 63.200 0.143 0.000 1.067 147 S HN 0.372 nan 8.310 nan 0.000 0.479 148 F N 1.930 121.892 119.950 0.020 0.000 2.563 148 F HA 0.056 4.583 4.527 0.000 0.000 0.363 148 F C 2.036 177.838 175.800 0.003 0.000 1.123 148 F CA -0.525 57.471 58.000 -0.007 0.000 1.307 148 F CB 0.338 39.310 39.000 -0.046 0.000 1.115 148 F HN 0.460 nan 8.300 nan 0.000 0.592 149 V N -0.519 119.519 119.914 0.206 0.000 2.568 149 V HA -0.220 3.900 4.120 0.000 0.000 0.253 149 V C 1.042 177.188 176.094 0.087 0.000 1.072 149 V CA 1.921 64.288 62.300 0.113 0.000 1.084 149 V CB -0.916 30.951 31.823 0.072 0.000 0.676 149 V HN 0.797 nan 8.190 nan 0.000 0.469 150 D N 0.197 120.647 120.400 0.083 0.000 2.561 150 D HA 0.068 4.708 4.640 0.000 0.000 0.232 150 D C 0.488 176.801 176.300 0.023 0.000 1.198 150 D CA -0.134 53.883 54.000 0.029 0.000 0.826 150 D CB -1.226 39.564 40.800 -0.017 0.000 0.992 150 D HN 0.685 nan 8.370 nan 0.000 0.490 151 N N 1.174 119.906 118.700 0.054 0.000 2.813 151 N HA 0.111 4.851 4.740 0.000 0.000 0.282 151 N C -1.786 173.737 175.510 0.022 0.000 1.748 151 N CA -1.520 51.546 53.050 0.026 0.000 0.860 151 N CB 1.208 39.725 38.487 0.049 0.000 1.204 151 N HN -0.121 nan 8.380 nan 0.000 0.490 152 P HA -0.069 nan 4.420 nan 0.000 0.222 152 P C 1.104 178.401 177.300 -0.005 0.000 1.147 152 P CA 0.691 63.799 63.100 0.013 0.000 0.790 152 P CB 0.384 32.090 31.700 0.010 0.000 0.780 153 A N 1.257 124.073 122.820 -0.006 0.000 1.872 153 A HA -0.128 4.192 4.320 0.000 0.000 0.214 153 A C 2.529 180.098 177.584 -0.024 0.000 1.187 153 A CA 2.176 54.210 52.037 -0.006 0.000 0.614 153 A CB -1.416 17.592 19.000 0.014 0.000 0.826 153 A HN 0.375 nan 8.150 nan 0.000 0.442 154 S N -0.348 115.336 115.700 -0.027 0.000 2.383 154 S HA -0.139 4.331 4.470 0.000 0.000 0.227 154 S C 1.840 176.336 174.600 -0.175 0.000 1.026 154 S CA 1.366 59.526 58.200 -0.067 0.000 0.981 154 S CB -0.999 62.181 63.200 -0.035 0.000 0.818 154 S HN 0.330 nan 8.310 nan 0.000 0.472 155 I N 2.571 123.063 120.570 -0.130 0.000 2.151 155 I HA -0.137 4.033 4.170 0.000 0.000 0.243 155 I C 3.258 179.214 176.117 -0.268 0.000 1.080 155 I CA 0.994 62.169 61.300 -0.210 0.000 1.339 155 I CB -2.119 35.904 38.000 0.037 0.000 1.039 155 I HN 0.710 nan 8.210 nan 0.000 0.409 156 A N -0.221 122.522 122.820 -0.128 0.000 1.930 156 A HA -0.128 4.192 4.320 0.000 0.000 0.217 156 A C 2.464 179.985 177.584 -0.105 0.000 1.175 156 A CA 1.719 53.702 52.037 -0.091 0.000 0.627 156 A CB -0.789 18.187 19.000 -0.040 0.000 0.815 156 A HN 0.404 nan 8.150 nan 0.000 0.443 157 V N -0.198 119.646 119.914 -0.116 0.000 2.343 157 V HA -0.212 3.908 4.120 0.000 0.000 0.247 157 V C 2.778 178.794 176.094 -0.129 0.000 1.051 157 V CA 2.292 64.542 62.300 -0.083 0.000 1.036 157 V CB -0.783 31.007 31.823 -0.055 0.000 0.654 157 V HN 0.554 nan 8.190 nan 0.000 0.451 158 S N -0.411 115.075 115.700 -0.358 0.000 2.348 158 S HA -0.164 4.306 4.470 0.000 0.000 0.221 158 S C 2.103 176.565 174.600 -0.230 0.000 1.033 158 S CA 1.380 59.232 58.200 -0.580 0.000 1.010 158 S CB -0.300 62.089 63.200 -1.353 0.000 0.891 158 S HN 0.521 nan 8.310 nan 0.000 0.442 159 R N 0.824 121.161 120.500 -0.270 0.000 2.091 159 R HA -0.056 4.284 4.340 0.000 0.000 0.238 159 R C 2.530 178.814 176.300 -0.028 0.000 1.136 159 R CA 1.409 57.453 56.100 -0.092 0.000 0.959 159 R CB -0.340 29.928 30.300 -0.053 0.000 0.856 159 R HN 0.185 nan 8.270 nan 0.000 0.437 160 R N 1.428 121.920 120.500 -0.014 0.000 2.105 160 R HA -0.077 4.263 4.340 0.000 0.000 0.239 160 R C 1.375 177.722 176.300 0.078 0.000 1.135 160 R CA 1.540 57.660 56.100 0.034 0.000 0.967 160 R CB -0.324 29.994 30.300 0.030 0.000 0.861 160 R HN 0.218 nan 8.270 nan 0.000 0.442 161 N N -0.546 118.232 118.700 0.129 0.000 2.449 161 N HA 0.052 4.792 4.740 0.000 0.000 0.191 161 N C 0.336 175.910 175.510 0.106 0.000 1.161 161 N CA 0.985 54.155 53.050 0.200 0.000 0.863 161 N CB 0.834 39.528 38.487 0.345 0.000 0.980 161 N HN 0.523 nan 8.380 nan 0.000 0.458 162 G N 0.484 109.240 108.800 -0.072 0.000 2.157 162 G HA2 -0.281 3.680 3.960 0.000 0.000 0.248 162 G HA3 -0.281 3.680 3.960 0.000 0.000 0.248 162 G C -0.139 174.678 174.900 -0.139 0.000 0.979 162 G CA -0.261 44.558 45.100 -0.468 0.000 0.650 162 G HN 0.394 nan 8.290 nan 0.000 0.529 163 Y N 0.647 120.904 120.300 -0.073 0.000 2.457 163 Y HA 0.487 5.037 4.550 0.000 0.000 0.341 163 Y C 1.545 177.511 175.900 0.110 0.000 1.240 163 Y CA -0.202 57.930 58.100 0.054 0.000 1.437 163 Y CB 0.508 39.024 38.460 0.093 0.000 1.328 163 Y HN 0.095 nan 8.280 nan 0.000 0.588 164 R N 1.129 121.837 120.500 0.345 0.000 2.664 164 R HA 0.214 4.554 4.340 0.000 0.000 0.286 164 R C -1.300 175.164 176.300 0.273 0.000 0.967 164 R CA -1.222 55.032 56.100 0.257 0.000 0.933 164 R CB 1.065 31.451 30.300 0.143 0.000 1.146 164 R HN 0.620 nan 8.270 nan 0.000 0.468 165 D N 1.386 121.878 120.400 0.153 0.000 2.493 165 D HA -0.046 4.594 4.640 0.000 0.000 0.240 165 D C 0.261 176.523 176.300 -0.063 0.000 1.142 165 D CA 0.828 54.787 54.000 -0.069 0.000 0.872 165 D CB 0.442 41.205 40.800 -0.061 0.000 1.173 165 D HN 0.419 nan 8.370 nan 0.000 0.467 166 N N 0.880 119.491 118.700 -0.147 0.000 2.588 166 N HA 0.362 5.102 4.740 0.000 0.000 0.298 166 N C -0.318 175.135 175.510 -0.096 0.000 1.718 166 N CA 0.043 53.052 53.050 -0.068 0.000 0.888 166 N CB 0.328 38.813 38.487 -0.003 0.000 1.389 166 N HN 0.574 nan 8.380 nan 0.000 0.491 167 G N 0.057 108.785 108.800 -0.120 0.000 2.525 167 G HA2 -0.039 3.921 3.960 0.000 0.000 0.685 167 G HA3 -0.039 3.921 3.960 0.000 0.000 0.685 167 G C -1.617 173.210 174.900 -0.121 0.000 1.290 167 G CA -0.760 44.283 45.100 -0.095 0.000 0.915 167 G HN 0.194 nan 8.290 nan 0.000 0.548 168 L N 0.194 121.370 121.223 -0.078 0.000 2.362 168 L HA 0.796 5.136 4.340 0.000 0.000 0.271 168 L C -0.484 176.361 176.870 -0.042 0.000 1.002 168 L CA -0.960 53.841 54.840 -0.065 0.000 0.818 168 L CB 2.184 44.218 42.059 -0.042 0.000 1.298 168 L HN 0.742 nan 8.230 nan 0.000 0.420 169 D N 0.938 121.321 120.400 -0.029 0.000 2.559 169 D HA 0.644 5.284 4.640 0.000 0.000 0.250 169 D C -1.414 174.902 176.300 0.026 0.000 1.135 169 D CA -0.556 53.441 54.000 -0.006 0.000 0.955 169 D CB 2.238 43.030 40.800 -0.013 0.000 1.442 169 D HN 0.542 nan 8.370 nan 0.000 0.471 170 R N -0.207 120.317 120.500 0.040 0.000 2.548 170 R HA 0.717 5.057 4.340 0.000 0.000 0.280 170 R C -1.142 175.203 176.300 0.076 0.000 1.061 170 R CA -0.971 55.170 56.100 0.067 0.000 0.915 170 R CB 1.247 31.575 30.300 0.045 0.000 1.210 170 R HN 0.184 nan 8.270 nan 0.000 0.442 171 V N -1.029 118.956 119.914 0.118 0.000 3.126 171 V HA 0.934 5.054 4.120 0.000 0.000 0.314 171 V C 0.166 176.311 176.094 0.085 0.000 1.138 171 V CA -1.102 61.268 62.300 0.116 0.000 1.034 171 V CB 1.748 33.678 31.823 0.179 0.000 1.075 171 V HN 1.002 nan 8.190 nan 0.000 0.442 172 A N 1.765 124.623 122.820 0.064 0.000 2.450 172 A HA 0.666 4.986 4.320 0.000 0.000 0.255 172 A C 0.284 177.888 177.584 0.033 0.000 1.096 172 A CA -0.191 51.867 52.037 0.035 0.000 0.778 172 A CB -0.017 19.002 19.000 0.031 0.000 1.031 172 A HN 0.956 nan 8.150 nan 0.000 0.494 173 R N 2.384 122.865 120.500 -0.033 0.000 2.468 173 R HA 0.313 4.653 4.340 0.000 0.000 0.302 173 R C -0.731 175.516 176.300 -0.087 0.000 1.041 173 R CA -0.261 55.784 56.100 -0.092 0.000 0.899 173 R CB 0.291 30.399 30.300 -0.320 0.000 1.167 173 R HN 0.939 nan 8.270 nan 0.000 0.483 174 E N 2.634 122.810 120.200 -0.041 0.000 2.269 174 E HA -0.266 4.084 4.350 0.000 0.000 0.223 174 E C 0.473 177.053 176.600 -0.034 0.000 1.244 174 E CA 0.851 57.231 56.400 -0.034 0.000 0.713 174 E CB -1.032 28.637 29.700 -0.052 0.000 1.178 174 E HN 1.176 nan 8.360 nan 0.000 0.370 175 G N -1.609 107.179 108.800 -0.021 0.000 2.179 175 G HA2 -0.243 3.717 3.960 0.000 0.000 0.260 175 G HA3 -0.243 3.717 3.960 0.000 0.000 0.260 175 G C 0.174 175.060 174.900 -0.024 0.000 0.977 175 G CA 0.259 45.349 45.100 -0.017 0.000 0.641 175 G HN 1.070 nan 8.290 nan 0.000 0.533 176 A N 0.048 122.844 122.820 -0.039 0.000 2.469 176 A HA 0.844 5.164 4.320 0.000 0.000 0.299 176 A C 0.169 177.724 177.584 -0.047 0.000 1.098 176 A CA -0.206 51.805 52.037 -0.043 0.000 0.737 176 A CB 1.352 20.318 19.000 -0.057 0.000 1.312 176 A HN 0.870 nan 8.150 nan 0.000 0.414 177 M N 1.910 121.490 119.600 -0.034 0.000 2.219 177 M HA 0.493 4.973 4.480 0.000 0.000 0.353 177 M C -0.159 176.117 176.300 -0.039 0.000 1.304 177 M CA 0.188 55.476 55.300 -0.021 0.000 1.115 177 M CB 0.336 32.932 32.600 -0.007 0.000 1.664 177 M HN 0.912 nan 8.290 nan 0.000 0.459 178 A N 5.769 128.576 122.820 -0.022 0.000 2.371 178 A HA 0.603 4.923 4.320 0.000 0.000 0.311 178 A C -0.586 177.062 177.584 0.106 0.000 1.068 178 A CA -0.776 51.245 52.037 -0.027 0.000 0.744 178 A CB 1.102 19.953 19.000 -0.248 0.000 1.239 178 A HN 0.773 nan 8.150 nan 0.000 0.435 179 E N 0.780 121.040 120.200 0.100 0.000 2.313 179 E HA 0.495 4.845 4.350 0.000 0.000 0.276 179 E C -0.130 176.591 176.600 0.202 0.000 1.031 179 E CA 0.079 56.548 56.400 0.114 0.000 0.857 179 E CB 1.785 31.521 29.700 0.059 0.000 1.040 179 E HN 0.725 nan 8.360 nan 0.000 0.408 180 A N 3.779 126.671 122.820 0.120 0.000 2.365 180 A HA 0.645 4.965 4.320 0.000 0.000 0.318 180 A C -0.679 176.875 177.584 -0.051 0.000 1.091 180 A CA -0.705 51.353 52.037 0.035 0.000 0.763 180 A CB 0.893 19.851 19.000 -0.071 0.000 1.248 180 A HN 0.521 nan 8.150 nan 0.000 0.442 181 L N 2.011 123.174 121.223 -0.100 0.000 2.317 181 L HA 0.507 4.847 4.340 0.000 0.000 0.281 181 L C -1.034 175.605 176.870 -0.384 0.000 1.024 181 L CA -0.733 53.951 54.840 -0.260 0.000 0.810 181 L CB 1.418 43.306 42.059 -0.286 0.000 1.240 181 L HN 0.551 nan 8.230 nan 0.000 0.427 182 L N 2.790 123.738 121.223 -0.458 0.000 2.334 182 L HA 0.576 4.916 4.340 0.000 0.000 0.272 182 L C -0.755 175.769 176.870 -0.576 0.000 1.020 182 L CA 0.110 54.747 54.840 -0.338 0.000 0.812 182 L CB 1.439 43.403 42.059 -0.157 0.000 1.264 182 L HN 0.216 nan 8.230 nan 0.000 0.439 183 F N 1.042 121.004 119.950 0.020 0.000 2.565 183 F HA 0.684 5.211 4.527 0.000 0.000 0.313 183 F C -0.098 175.831 175.800 0.216 0.000 1.091 183 F CA -0.720 57.330 58.000 0.084 0.000 0.915 183 F CB 1.942 40.913 39.000 -0.048 0.000 1.208 183 F HN 0.271 nan 8.300 nan 0.000 0.453 184 R N 2.897 123.661 120.500 0.440 0.000 2.538 184 R HA 0.742 5.082 4.340 0.000 0.000 0.292 184 R C -2.334 174.112 176.300 0.243 0.000 1.008 184 R CA -0.854 55.435 56.100 0.315 0.000 0.896 184 R CB 1.782 32.183 30.300 0.168 0.000 1.187 184 R HN 0.698 nan 8.270 nan 0.000 0.440 185 L N 4.207 125.487 121.223 0.096 0.000 2.343 185 L HA 0.443 4.783 4.340 0.000 0.000 0.278 185 L C -0.399 176.518 176.870 0.079 0.000 0.996 185 L CA -0.090 54.712 54.840 -0.065 0.000 0.831 185 L CB 1.916 43.659 42.059 -0.526 0.000 1.232 185 L HN 0.823 nan 8.230 nan 0.000 0.413 186 T N 0.630 115.218 114.554 0.056 0.000 2.849 186 T HA 0.296 4.646 4.350 0.000 0.000 0.284 186 T C 1.244 175.881 174.700 -0.104 0.000 1.004 186 T CA -0.329 61.807 62.100 0.059 0.000 1.021 186 T CB 1.002 69.894 68.868 0.040 0.000 1.013 186 T HN 0.740 nan 8.240 nan 0.000 0.527 187 R N 0.419 120.816 120.500 -0.171 0.000 2.113 187 R HA -0.195 4.145 4.340 0.000 0.000 0.244 187 R C 1.494 177.674 176.300 -0.201 0.000 1.142 187 R CA 2.446 58.233 56.100 -0.522 0.000 0.953 187 R CB -0.549 29.671 30.300 -0.134 0.000 0.860 187 R HN 0.749 nan 8.270 nan 0.000 0.438 188 D N 0.170 120.527 120.400 -0.071 0.000 2.097 188 D HA -0.137 4.503 4.640 0.000 0.000 0.197 188 D C 1.574 177.864 176.300 -0.017 0.000 0.984 188 D CA 1.151 55.133 54.000 -0.030 0.000 0.826 188 D CB -0.487 40.307 40.800 -0.011 0.000 0.973 188 D HN 0.224 nan 8.370 nan 0.000 0.460 189 D N -0.282 120.127 120.400 0.014 0.000 2.123 189 D HA -0.158 4.482 4.640 0.000 0.000 0.196 189 D C 1.875 178.248 176.300 0.121 0.000 0.992 189 D CA 0.630 54.686 54.000 0.094 0.000 0.833 189 D CB -0.388 40.450 40.800 0.063 0.000 0.954 189 D HN 0.339 nan 8.370 nan 0.000 0.455 190 W N 1.786 122.956 121.300 -0.216 0.000 2.333 190 W HA -0.243 4.417 4.660 0.000 0.000 0.316 190 W C 2.237 178.681 176.519 -0.125 0.000 1.215 190 W CA 1.699 58.906 57.345 -0.232 0.000 1.278 190 W CB -0.543 28.557 29.460 -0.599 0.000 1.154 190 W HN -0.123 nan 8.180 nan 0.000 0.486 191 Q N 0.759 120.330 119.800 -0.383 0.000 2.437 191 Q HA -0.134 4.206 4.340 0.000 0.000 0.210 191 Q C 2.014 177.791 176.000 -0.371 0.000 0.972 191 Q CA 1.543 56.968 55.803 -0.630 0.000 0.903 191 Q CB -0.431 28.111 28.738 -0.327 0.000 0.967 191 Q HN 0.306 nan 8.270 nan 0.000 0.486 192 R N -1.588 118.784 120.500 -0.214 0.000 2.223 192 R HA 0.102 4.442 4.340 0.000 0.000 0.198 192 R C 1.100 177.197 176.300 -0.339 0.000 0.984 192 R CA 0.977 56.939 56.100 -0.230 0.000 1.018 192 R CB 0.238 30.439 30.300 -0.166 0.000 0.945 192 R HN 0.371 nan 8.270 nan 0.000 0.479 193 H N -0.240 118.728 119.070 -0.170 0.000 2.652 193 H HA 0.160 4.716 4.556 0.000 0.000 0.274 193 H C -0.267 174.980 175.328 -0.134 0.000 1.021 193 H CA -0.156 55.828 56.048 -0.108 0.000 1.187 193 H CB 0.465 30.206 29.762 -0.035 0.000 1.505 193 H HN 0.121 nan 8.280 nan 0.000 0.530 194 R N 1.448 121.835 120.500 -0.188 0.000 2.390 194 R HA 0.164 4.504 4.340 0.000 0.000 0.291 194 R C 0.444 176.667 176.300 -0.128 0.000 1.070 194 R CA 0.467 56.450 56.100 -0.195 0.000 1.014 194 R CB 0.605 30.623 30.300 -0.469 0.000 1.007 194 R HN 0.010 nan 8.270 nan 0.000 0.466 195 T N -1.913 112.609 114.554 -0.053 0.000 3.073 195 T HA 0.115 4.465 4.350 0.000 0.000 0.264 195 T C 0.240 174.926 174.700 -0.023 0.000 0.893 195 T CA -0.292 61.784 62.100 -0.040 0.000 0.863 195 T CB 0.357 69.216 68.868 -0.015 0.000 1.247 195 T HN 0.251 nan 8.240 nan 0.000 0.546 196 V N 2.940 122.854 119.914 -0.001 0.000 2.488 196 V HA 0.482 4.603 4.120 0.000 0.000 0.277 196 V C 0.282 176.349 176.094 -0.045 0.000 1.046 196 V CA -0.643 61.657 62.300 -0.000 0.000 0.986 196 V CB 1.029 32.876 31.823 0.040 0.000 0.989 196 V HN 0.382 nan 8.190 nan 0.000 0.475 197 E N 4.439 124.601 120.200 -0.063 0.000 2.299 197 E HA 0.320 4.670 4.350 0.000 0.000 0.272 197 E C -0.870 175.633 176.600 -0.161 0.000 1.043 197 E CA 0.202 56.535 56.400 -0.112 0.000 0.895 197 E CB 0.731 30.385 29.700 -0.077 0.000 1.011 197 E HN 0.454 nan 8.360 nan 0.000 0.432 198 V N 5.682 125.399 119.914 -0.327 0.000 2.656 198 V HA 0.541 4.661 4.120 0.000 0.000 0.307 198 V C -0.112 175.707 176.094 -0.458 0.000 1.051 198 V CA -0.962 61.096 62.300 -0.405 0.000 0.893 198 V CB 1.824 33.315 31.823 -0.555 0.000 0.999 198 V HN 0.607 nan 8.190 nan 0.000 0.426 199 R N 2.671 123.052 120.500 -0.198 0.000 2.599 199 R HA 0.796 5.136 4.340 0.000 0.000 0.295 199 R C -2.005 174.309 176.300 0.023 0.000 0.963 199 R CA -0.432 55.625 56.100 -0.071 0.000 0.883 199 R CB 2.217 32.490 30.300 -0.045 0.000 1.171 199 R HN 0.554 nan 8.270 nan 0.000 0.450 200 V N 4.620 124.606 119.914 0.120 0.000 2.384 200 V HA 0.349 4.469 4.120 0.000 0.000 0.287 200 V C -0.548 175.606 176.094 0.099 0.000 1.020 200 V CA -0.653 61.720 62.300 0.122 0.000 0.850 200 V CB 1.699 33.642 31.823 0.201 0.000 0.987 200 V HN 0.785 nan 8.190 nan 0.000 0.436 201 D N 3.006 123.443 120.400 0.061 0.000 2.350 201 D HA 0.562 5.202 4.640 0.000 0.000 0.238 201 D C 0.940 177.283 176.300 0.073 0.000 0.989 201 D CA 0.414 54.451 54.000 0.062 0.000 0.921 201 D CB 2.093 42.908 40.800 0.026 0.000 1.297 201 D HN 0.836 nan 8.370 nan 0.000 0.490 202 G N 0.574 109.417 108.800 0.072 0.000 2.160 202 G HA2 -0.330 3.630 3.960 0.000 0.000 0.251 202 G HA3 -0.330 3.630 3.960 0.000 0.000 0.251 202 G C 0.400 175.353 174.900 0.088 0.000 1.008 202 G CA 0.366 45.494 45.100 0.047 0.000 0.724 202 G HN 0.453 nan 8.290 nan 0.000 0.514 203 F N 0.760 120.697 119.950 -0.021 0.000 2.656 203 F HA 0.258 4.785 4.527 0.000 0.000 0.291 203 F C 1.887 177.676 175.800 -0.018 0.000 1.122 203 F CA 0.841 58.836 58.000 -0.008 0.000 1.427 203 F CB 0.260 39.298 39.000 0.064 0.000 1.125 203 F HN 0.108 nan 8.300 nan 0.000 0.583 204 D N 0.567 120.912 120.400 -0.091 0.000 2.126 204 D HA -0.226 4.414 4.640 0.000 0.000 0.190 204 D C 2.117 178.267 176.300 -0.250 0.000 1.001 204 D CA 1.739 55.645 54.000 -0.157 0.000 0.841 204 D CB -0.266 40.504 40.800 -0.051 0.000 0.949 204 D HN 0.261 nan 8.370 nan 0.000 0.446 205 R N -0.307 120.068 120.500 -0.208 0.000 2.189 205 R HA 0.005 4.345 4.340 0.000 0.000 0.223 205 R C 1.960 178.080 176.300 -0.300 0.000 1.092 205 R CA 0.642 56.618 56.100 -0.206 0.000 0.989 205 R CB -0.340 29.870 30.300 -0.149 0.000 0.876 205 R HN 0.313 nan 8.270 nan 0.000 0.457 206 C N -0.345 118.688 119.300 -0.444 0.000 2.485 206 C HA 0.095 4.555 4.460 0.000 0.000 0.277 206 C C 2.510 177.213 174.990 -0.478 0.000 1.376 206 C CA -0.250 58.472 59.018 -0.493 0.000 1.759 206 C CB -0.718 26.774 27.740 -0.414 0.000 1.970 206 C HN 0.464 nan 8.230 nan 0.000 0.509 207 R N 1.503 121.556 120.500 -0.744 0.000 2.113 207 R HA -0.168 4.173 4.340 0.000 0.000 0.244 207 R C -0.606 175.647 176.300 -0.079 0.000 1.142 207 R CA 2.159 57.972 56.100 -0.479 0.000 0.953 207 R CB -1.225 28.840 30.300 -0.393 0.000 0.860 207 R HN 0.413 nan 8.270 nan 0.000 0.438 208 P HA -0.124 nan 4.420 nan 0.000 0.222 208 P C 1.045 178.353 177.300 0.015 0.000 1.147 208 P CA 1.136 64.227 63.100 -0.015 0.000 0.790 208 P CB -0.130 31.550 31.700 -0.034 0.000 0.780 209 L N -2.546 118.644 121.223 -0.053 0.000 2.265 209 L HA -0.079 4.261 4.340 0.000 0.000 0.215 209 L C 1.957 178.778 176.870 -0.082 0.000 1.117 209 L CA 1.258 56.040 54.840 -0.097 0.000 0.782 209 L CB -0.878 40.941 42.059 -0.400 0.000 0.914 209 L HN -0.111 nan 8.230 nan 0.000 0.441 210 F N -0.605 119.406 119.950 0.101 0.000 2.721 210 F HA 0.343 4.870 4.527 0.000 0.000 0.301 210 F C 1.260 177.204 175.800 0.240 0.000 1.096 210 F CA 0.023 58.117 58.000 0.157 0.000 1.308 210 F CB 0.570 39.615 39.000 0.076 0.000 1.086 210 F HN -0.020 nan 8.300 nan 0.000 0.587 211 G N -0.900 108.075 108.800 0.292 0.000 2.606 211 G HA2 0.709 4.669 3.960 0.000 0.000 0.300 211 G HA3 0.709 4.669 3.960 0.000 0.000 0.300 211 G C -3.093 171.887 174.900 0.134 0.000 1.360 211 G CA -0.474 44.763 45.100 0.227 0.000 0.783 211 G HN 0.096 nan 8.290 nan 0.000 0.484 212 P HA 0.000 nan 4.420 nan 0.000 0.216 212 P CA 0.000 nan 63.100 nan 0.000 0.800 212 P CB 0.000 nan 31.700 nan 0.000 0.726