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 1oij_1_A DATA FIRST_RESID 13 DATA SEQUENCE LELDVHPVAG RIGAEIRGVK LSPDLDAATV EAIQAALVRH KVIFFRGQTH DATA SEQUENCE LDDQSQEGFA KLLGEPVAXX XXPVVDGTRY LLQLDXXXXX RANSWHTDVT DATA SEQUENCE FVEAYPKASI LRSVVAPASG GDTVWANTAA AYQELPEPLR ELADKLWAVH DATA SEQUENCE SNRXXXXXXX XXXXXXXXXX XXXXXXXXVY ETEHPVVRVH PISGERALQL DATA SEQUENCE GHFVKRIKGY SLADSQHLFA VLQGHVTRLE NTVRWRWEAG DVAIWDNRAT DATA SEQUENCE QHYAVDDYGT QPRIVRRVTL AGEVPVGVDG QLSRTTRK 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.879 176.870 0.014 0.000 1.165 13 L CA 0.000 54.848 54.840 0.013 0.000 0.813 13 L CB 0.000 42.070 42.059 0.019 0.000 0.961 14 E N 5.062 125.270 120.200 0.013 0.000 2.145 14 E HA 0.549 4.899 4.350 0.000 0.000 0.262 14 E C -0.874 175.735 176.600 0.015 0.000 0.883 14 E CA -0.605 55.801 56.400 0.010 0.000 0.748 14 E CB 1.349 31.050 29.700 0.001 0.000 1.140 14 E HN 0.566 nan 8.360 nan 0.000 0.417 15 L N 1.786 123.021 121.223 0.020 0.000 2.464 15 L HA 0.131 4.471 4.340 0.000 0.000 0.264 15 L C 0.622 177.495 176.870 0.004 0.000 1.199 15 L CA -0.256 54.600 54.840 0.027 0.000 0.818 15 L CB 0.333 42.417 42.059 0.040 0.000 1.102 15 L HN 0.498 nan 8.230 nan 0.000 0.473 16 D N 1.603 122.017 120.400 0.023 0.000 2.470 16 D HA 0.217 4.857 4.640 0.000 0.000 0.226 16 D C -0.818 175.487 176.300 0.008 0.000 1.196 16 D CA -0.070 53.945 54.000 0.026 0.000 0.979 16 D CB 0.307 41.168 40.800 0.102 0.000 1.059 16 D HN 0.041 nan 8.370 nan 0.000 0.515 17 V N 5.190 125.017 119.914 -0.145 0.000 2.398 17 V HA 0.269 4.389 4.120 0.000 0.000 0.286 17 V C 0.031 175.904 176.094 -0.368 0.000 1.026 17 V CA -0.695 61.501 62.300 -0.174 0.000 0.868 17 V CB 1.607 33.344 31.823 -0.144 0.000 0.982 17 V HN 0.477 nan 8.190 nan 0.000 0.443 18 H N 4.503 123.493 119.070 -0.132 0.000 2.866 18 H HA 0.303 4.859 4.556 0.000 0.000 0.287 18 H C -2.618 172.640 175.328 -0.117 0.000 1.106 18 H CA -1.860 54.132 56.048 -0.094 0.000 1.396 18 H CB 1.826 31.558 29.762 -0.050 0.000 1.469 18 H HN 0.436 nan 8.280 nan 0.000 0.500 19 P HA -0.104 nan 4.420 nan 0.000 0.264 19 P C 0.913 178.226 177.300 0.022 0.000 1.183 19 P CA 0.203 63.254 63.100 -0.082 0.000 0.763 19 P CB 1.451 33.123 31.700 -0.046 0.000 0.807 20 V N 2.139 122.086 119.914 0.055 0.000 2.490 20 V HA 0.204 4.324 4.120 0.000 0.000 0.238 20 V C 0.993 177.131 176.094 0.075 0.000 1.056 20 V CA 1.672 64.026 62.300 0.090 0.000 1.075 20 V CB -0.709 31.210 31.823 0.160 0.000 0.746 20 V HN 0.607 nan 8.190 nan 0.000 0.479 21 A N -0.298 122.577 122.820 0.093 0.000 2.309 21 A HA 0.689 5.010 4.320 0.000 0.000 0.317 21 A C 1.322 178.949 177.584 0.072 0.000 1.134 21 A CA 0.242 52.327 52.037 0.079 0.000 0.866 21 A CB 0.846 19.906 19.000 0.100 0.000 1.329 21 A HN 0.313 nan 8.150 nan 0.000 0.477 22 G N -0.934 107.902 108.800 0.060 0.000 2.448 22 G HA2 -0.030 3.930 3.960 0.000 0.000 0.218 22 G HA3 -0.030 3.930 3.960 0.000 0.000 0.218 22 G C 1.136 176.074 174.900 0.064 0.000 1.135 22 G CA 0.698 45.829 45.100 0.053 0.000 0.784 22 G HN 0.654 nan 8.290 nan 0.000 0.543 23 R N -1.135 119.408 120.500 0.072 0.000 2.476 23 R HA 0.543 4.883 4.340 0.000 0.000 0.276 23 R C -0.262 176.094 176.300 0.094 0.000 0.941 23 R CA -0.115 56.029 56.100 0.072 0.000 1.088 23 R CB 0.835 31.168 30.300 0.056 0.000 1.216 23 R HN 0.372 nan 8.270 nan 0.000 0.533 24 I N -1.079 119.562 120.570 0.119 0.000 2.800 24 I HA 0.481 4.651 4.170 0.000 0.000 0.294 24 I C -1.702 174.503 176.117 0.146 0.000 1.538 24 I CA -0.237 61.144 61.300 0.136 0.000 1.010 24 I CB 2.156 40.243 38.000 0.145 0.000 1.381 24 I HN 0.226 nan 8.210 nan 0.000 0.462 25 G N 4.623 113.491 108.800 0.113 0.000 3.039 25 G HA2 0.512 4.472 3.960 0.000 0.000 0.686 25 G HA3 0.512 4.472 3.960 0.000 0.000 0.686 25 G C -1.122 173.784 174.900 0.011 0.000 1.066 25 G CA -0.235 44.926 45.100 0.102 0.000 0.774 25 G HN 1.699 nan 8.290 nan 0.000 0.591 26 A N 1.732 124.498 122.820 -0.090 0.000 2.517 26 A HA 0.807 5.127 4.320 0.000 0.000 0.297 26 A C -0.276 177.244 177.584 -0.106 0.000 1.050 26 A CA 0.134 52.050 52.037 -0.201 0.000 0.694 26 A CB 1.692 20.282 19.000 -0.684 0.000 1.277 26 A HN 1.242 nan 8.150 nan 0.000 0.400 27 E N 2.078 122.272 120.200 -0.009 0.000 2.283 27 E HA 0.534 4.885 4.350 0.000 0.000 0.278 27 E C -1.076 175.434 176.600 -0.151 0.000 1.027 27 E CA -0.302 56.066 56.400 -0.054 0.000 0.843 27 E CB 0.618 30.369 29.700 0.086 0.000 1.062 27 E HN 0.540 nan 8.360 nan 0.000 0.401 28 I N 4.892 125.240 120.570 -0.371 0.000 2.362 28 I HA 0.353 4.524 4.170 0.000 0.000 0.289 28 I C 0.224 176.262 176.117 -0.132 0.000 0.994 28 I CA -0.615 60.504 61.300 -0.302 0.000 1.158 28 I CB 1.437 39.107 38.000 -0.550 0.000 1.315 28 I HN 0.407 nan 8.210 nan 0.000 0.451 29 R N 3.354 123.871 120.500 0.027 0.000 2.720 29 R HA 0.620 4.960 4.340 0.000 0.000 0.272 29 R C 0.746 177.100 176.300 0.090 0.000 0.991 29 R CA -0.354 55.785 56.100 0.066 0.000 1.010 29 R CB 1.387 31.722 30.300 0.057 0.000 1.141 29 R HN 0.898 nan 8.270 nan 0.000 0.494 30 G N 0.019 108.871 108.800 0.087 0.000 2.143 30 G HA2 -0.229 3.731 3.960 0.000 0.000 0.249 30 G HA3 -0.229 3.731 3.960 0.000 0.000 0.249 30 G C -0.354 174.595 174.900 0.082 0.000 0.981 30 G CA 0.007 45.150 45.100 0.072 0.000 0.665 30 G HN 0.354 nan 8.290 nan 0.000 0.528 31 V N 0.476 120.468 119.914 0.129 0.000 2.483 31 V HA 0.531 4.651 4.120 0.000 0.000 0.297 31 V C 0.253 176.391 176.094 0.073 0.000 1.027 31 V CA -0.970 61.404 62.300 0.124 0.000 0.855 31 V CB 1.911 33.877 31.823 0.240 0.000 0.995 31 V HN 0.301 nan 8.190 nan 0.000 0.424 32 K N 5.506 125.886 120.400 -0.035 0.000 2.268 32 K HA 0.533 4.853 4.320 0.000 0.000 0.276 32 K C -0.547 175.949 176.600 -0.174 0.000 1.080 32 K CA -0.547 55.665 56.287 -0.125 0.000 0.910 32 K CB 0.608 32.952 32.500 -0.260 0.000 1.163 32 K HN 0.623 nan 8.250 nan 0.000 0.465 33 L N 3.446 124.534 121.223 -0.225 0.000 2.490 33 L HA 0.101 4.441 4.340 0.000 0.000 0.274 33 L C 0.349 177.103 176.870 -0.194 0.000 1.201 33 L CA 0.319 54.846 54.840 -0.522 0.000 0.869 33 L CB 0.660 42.089 42.059 -1.050 0.000 1.123 33 L HN 0.837 nan 8.230 nan 0.000 0.484 34 S N 1.517 117.140 115.700 -0.127 0.000 2.643 34 S HA 0.382 4.852 4.470 0.000 0.000 0.266 34 S C -2.637 172.063 174.600 0.167 0.000 1.130 34 S CA -1.000 57.230 58.200 0.050 0.000 0.817 34 S CB 1.666 64.878 63.200 0.020 0.000 1.107 34 S HN 0.287 nan 8.310 nan 0.000 0.471 35 P HA 0.159 nan 4.420 nan 0.000 0.234 35 P C -0.058 177.285 177.300 0.072 0.000 1.167 35 P CA 0.837 64.002 63.100 0.109 0.000 0.763 35 P CB -0.134 31.609 31.700 0.073 0.000 0.835 36 D N -1.300 119.137 120.400 0.060 0.000 2.363 36 D HA 0.106 4.746 4.640 0.000 0.000 0.214 36 D C 0.688 177.008 176.300 0.033 0.000 1.093 36 D CA -0.019 54.001 54.000 0.034 0.000 0.837 36 D CB 0.138 40.948 40.800 0.017 0.000 0.948 36 D HN 0.206 nan 8.370 nan 0.000 0.507 37 L N 2.275 123.533 121.223 0.057 0.000 2.514 37 L HA -0.021 4.319 4.340 0.000 0.000 0.280 37 L C 0.938 177.832 176.870 0.039 0.000 1.223 37 L CA -0.079 54.793 54.840 0.053 0.000 0.864 37 L CB 0.334 42.454 42.059 0.103 0.000 1.118 37 L HN 0.029 nan 8.230 nan 0.000 0.494 38 D N 1.941 122.359 120.400 0.029 0.000 2.411 38 D HA 0.190 4.830 4.640 0.000 0.000 0.251 38 D C 0.794 177.106 176.300 0.020 0.000 1.201 38 D CA -0.088 53.924 54.000 0.020 0.000 0.996 38 D CB 0.930 41.738 40.800 0.015 0.000 1.101 38 D HN 0.489 nan 8.370 nan 0.000 0.504 39 A N 0.213 123.040 122.820 0.011 0.000 1.933 39 A HA 0.061 4.382 4.320 0.000 0.000 0.218 39 A C 2.150 179.741 177.584 0.012 0.000 1.175 39 A CA 2.199 54.239 52.037 0.006 0.000 0.628 39 A CB -1.221 17.778 19.000 -0.001 0.000 0.814 39 A HN 0.694 nan 8.150 nan 0.000 0.444 40 A N -1.104 121.725 122.820 0.015 0.000 1.930 40 A HA -0.028 4.292 4.320 0.000 0.000 0.217 40 A C 2.291 179.894 177.584 0.031 0.000 1.175 40 A CA 2.148 54.196 52.037 0.018 0.000 0.627 40 A CB -1.045 17.965 19.000 0.016 0.000 0.815 40 A HN 0.415 nan 8.150 nan 0.000 0.443 41 T N -0.344 114.234 114.554 0.040 0.000 2.770 41 T HA -0.093 4.257 4.350 0.000 0.000 0.263 41 T C 1.909 176.655 174.700 0.077 0.000 1.039 41 T CA 1.510 63.647 62.100 0.061 0.000 1.142 41 T CB -0.439 68.466 68.868 0.061 0.000 0.868 41 T HN 0.132 nan 8.240 nan 0.000 0.435 42 V N 1.720 121.672 119.914 0.064 0.000 2.332 42 V HA -0.215 3.905 4.120 0.000 0.000 0.248 42 V C 2.552 178.668 176.094 0.036 0.000 1.055 42 V CA 2.080 64.412 62.300 0.054 0.000 1.038 42 V CB -0.609 31.221 31.823 0.012 0.000 0.651 42 V HN 0.585 nan 8.190 nan 0.000 0.450 43 E N 0.263 120.477 120.200 0.023 0.000 2.077 43 E HA -0.213 4.137 4.350 0.000 0.000 0.193 43 E C 2.210 178.825 176.600 0.026 0.000 0.989 43 E CA 1.340 57.748 56.400 0.014 0.000 0.800 43 E CB -0.208 29.496 29.700 0.006 0.000 0.746 43 E HN 0.563 nan 8.360 nan 0.000 0.452 44 A N 1.174 124.019 122.820 0.040 0.000 1.898 44 A HA -0.129 4.191 4.320 0.000 0.000 0.216 44 A C 2.169 179.797 177.584 0.072 0.000 1.181 44 A CA 1.201 53.267 52.037 0.048 0.000 0.620 44 A CB -0.593 18.438 19.000 0.053 0.000 0.819 44 A HN 0.338 nan 8.150 nan 0.000 0.442 45 I N -0.365 120.270 120.570 0.109 0.000 2.163 45 I HA -0.313 3.857 4.170 0.000 0.000 0.243 45 I C 2.740 178.916 176.117 0.099 0.000 1.085 45 I CA 1.370 62.765 61.300 0.159 0.000 1.347 45 I CB -0.362 37.784 38.000 0.242 0.000 1.044 45 I HN 0.377 nan 8.210 nan 0.000 0.408 46 Q N 0.468 120.300 119.800 0.053 0.000 2.124 46 Q HA -0.161 4.180 4.340 0.000 0.000 0.202 46 Q C 2.469 178.473 176.000 0.007 0.000 0.977 46 Q CA 1.785 57.599 55.803 0.017 0.000 0.850 46 Q CB -0.348 28.387 28.738 -0.006 0.000 0.901 46 Q HN 0.593 nan 8.270 nan 0.000 0.429 47 A N 1.077 123.901 122.820 0.007 0.000 1.898 47 A HA -0.037 4.283 4.320 0.000 0.000 0.216 47 A C 2.327 179.897 177.584 -0.024 0.000 1.181 47 A CA 1.700 53.727 52.037 -0.017 0.000 0.620 47 A CB -0.572 18.420 19.000 -0.013 0.000 0.819 47 A HN 0.358 nan 8.150 nan 0.000 0.442 48 A N -0.595 122.240 122.820 0.025 0.000 1.930 48 A HA 0.024 4.344 4.320 0.000 0.000 0.217 48 A C 2.098 179.717 177.584 0.058 0.000 1.175 48 A CA 1.611 53.700 52.037 0.086 0.000 0.627 48 A CB -0.560 18.507 19.000 0.112 0.000 0.815 48 A HN 0.615 nan 8.150 nan 0.000 0.443 49 L N -0.002 121.234 121.223 0.021 0.000 1.994 49 L HA -0.125 4.215 4.340 0.000 0.000 0.208 49 L C 2.405 179.258 176.870 -0.029 0.000 1.071 49 L CA 2.040 56.877 54.840 -0.005 0.000 0.745 49 L CB -0.628 41.433 42.059 0.005 0.000 0.892 49 L HN 0.154 nan 8.230 nan 0.000 0.431 50 V N -0.076 119.807 119.914 -0.053 0.000 2.343 50 V HA -0.297 3.823 4.120 0.000 0.000 0.247 50 V C 2.782 178.772 176.094 -0.174 0.000 1.051 50 V CA 2.171 64.400 62.300 -0.119 0.000 1.036 50 V CB -0.731 31.004 31.823 -0.147 0.000 0.654 50 V HN 0.545 nan 8.190 nan 0.000 0.451 51 R N -0.992 119.381 120.500 -0.212 0.000 2.073 51 R HA -0.111 4.229 4.340 0.000 0.000 0.229 51 R C 2.202 178.260 176.300 -0.404 0.000 1.120 51 R CA 1.500 57.386 56.100 -0.357 0.000 0.967 51 R CB -0.134 29.859 30.300 -0.511 0.000 0.862 51 R HN 0.592 nan 8.270 nan 0.000 0.436 52 H N -0.695 118.332 119.070 -0.072 0.000 2.622 52 H HA 0.230 4.786 4.556 0.000 0.000 0.269 52 H C 0.604 175.882 175.328 -0.082 0.000 0.977 52 H CA 0.551 56.555 56.048 -0.073 0.000 1.179 52 H CB 0.936 30.639 29.762 -0.099 0.000 1.458 52 H HN 0.063 nan 8.280 nan 0.000 0.531 53 K N -0.506 119.898 120.400 0.007 0.000 3.658 53 K HA -0.172 4.148 4.320 0.000 0.000 0.372 53 K C 0.066 176.627 176.600 -0.064 0.000 0.598 53 K CA 1.295 57.589 56.287 0.013 0.000 1.635 53 K CB -0.959 31.579 32.500 0.064 0.000 1.178 53 K HN 0.196 nan 8.250 nan 0.000 0.470 54 V N 1.072 120.845 119.914 -0.236 0.000 2.733 54 V HA 0.696 4.816 4.120 0.000 0.000 0.306 54 V C -1.372 174.240 176.094 -0.805 0.000 1.084 54 V CA -0.556 61.366 62.300 -0.630 0.000 0.905 54 V CB 1.510 32.608 31.823 -1.208 0.000 1.010 54 V HN 0.289 nan 8.190 nan 0.000 0.424 55 I N 2.819 122.849 120.570 -0.900 0.000 2.785 55 I HA 0.764 4.934 4.170 0.000 0.000 0.302 55 I C -1.595 173.814 176.117 -1.180 0.000 1.069 55 I CA -0.726 60.048 61.300 -0.877 0.000 1.045 55 I CB 2.344 40.080 38.000 -0.439 0.000 1.236 55 I HN 0.469 nan 8.210 nan 0.000 0.429 56 F N 3.470 122.986 119.950 -0.722 0.000 2.540 56 F HA 0.644 5.171 4.527 0.000 0.000 0.317 56 F C -0.927 174.444 175.800 -0.715 0.000 1.104 56 F CA -0.554 56.976 58.000 -0.783 0.000 0.913 56 F CB 1.979 40.171 39.000 -1.347 0.000 1.170 56 F HN 0.240 nan 8.300 nan 0.000 0.450 57 F N 2.487 122.410 119.950 -0.045 0.000 2.477 57 F HA 0.610 5.137 4.527 0.000 0.000 0.335 57 F C 0.145 175.999 175.800 0.089 0.000 1.130 57 F CA -0.936 57.072 58.000 0.014 0.000 0.948 57 F CB 1.539 40.518 39.000 -0.036 0.000 1.154 57 F HN 0.270 nan 8.300 nan 0.000 0.439 58 R N 0.745 121.402 120.500 0.263 0.000 2.674 58 R HA 0.635 4.975 4.340 0.000 0.000 0.266 58 R C 0.643 177.064 176.300 0.202 0.000 1.016 58 R CA -0.523 55.728 56.100 0.252 0.000 1.062 58 R CB 1.255 31.691 30.300 0.227 0.000 1.142 58 R HN 0.896 nan 8.270 nan 0.000 0.517 59 G N 1.268 110.172 108.800 0.173 0.000 2.198 59 G HA2 -0.229 3.731 3.960 0.000 0.000 0.257 59 G HA3 -0.229 3.731 3.960 0.000 0.000 0.257 59 G C 0.085 175.077 174.900 0.154 0.000 1.042 59 G CA -0.098 45.086 45.100 0.140 0.000 0.791 59 G HN 0.468 nan 8.290 nan 0.000 0.502 60 Q N 0.609 120.471 119.800 0.103 0.000 2.894 60 Q HA 0.171 4.511 4.340 0.000 0.000 0.358 60 Q C 1.843 177.642 176.000 -0.335 0.000 1.155 60 Q CA 0.764 56.535 55.803 -0.053 0.000 0.960 60 Q CB -0.221 28.449 28.738 -0.113 0.000 1.428 60 Q HN 0.738 nan 8.270 nan 0.000 0.437 61 T N -3.213 111.299 114.554 -0.070 0.000 3.085 61 T HA -0.099 4.251 4.350 0.000 0.000 0.263 61 T C 1.437 176.079 174.700 -0.096 0.000 1.127 61 T CA 0.849 62.912 62.100 -0.062 0.000 1.103 61 T CB -0.253 68.636 68.868 0.034 0.000 0.921 61 T HN 0.525 nan 8.240 nan 0.000 0.510 62 H N 0.428 119.503 119.070 0.008 0.000 2.524 62 H HA 0.247 4.803 4.556 0.000 0.000 0.282 62 H C 0.869 176.194 175.328 -0.004 0.000 1.016 62 H CA -0.140 55.909 56.048 0.001 0.000 1.270 62 H CB -0.513 29.244 29.762 -0.008 0.000 1.394 62 H HN 0.323 nan 8.280 nan 0.000 0.568 63 L N 3.790 124.612 121.223 -0.669 0.000 2.410 63 L HA 0.044 4.384 4.340 0.000 0.000 0.273 63 L C -0.057 176.736 176.870 -0.128 0.000 1.144 63 L CA 0.014 54.657 54.840 -0.328 0.000 0.863 63 L CB 0.660 42.490 42.059 -0.383 0.000 1.140 63 L HN 0.424 nan 8.230 nan 0.000 0.463 64 D N 1.417 121.793 120.400 -0.039 0.000 2.650 64 D HA 0.166 4.806 4.640 0.000 0.000 0.255 64 D C 0.445 176.748 176.300 0.005 0.000 1.135 64 D CA -0.611 53.381 54.000 -0.015 0.000 1.099 64 D CB 0.556 41.358 40.800 0.003 0.000 1.273 64 D HN 0.293 nan 8.370 nan 0.000 0.628 65 D N -0.628 119.780 120.400 0.013 0.000 2.116 65 D HA -0.184 4.456 4.640 0.000 0.000 0.193 65 D C 1.721 178.045 176.300 0.040 0.000 0.998 65 D CA 1.689 55.704 54.000 0.026 0.000 0.836 65 D CB -0.083 40.730 40.800 0.021 0.000 0.951 65 D HN 0.356 nan 8.370 nan 0.000 0.449 66 Q N 0.470 120.292 119.800 0.037 0.000 2.083 66 Q HA -0.057 4.283 4.340 0.000 0.000 0.198 66 Q C 2.361 178.397 176.000 0.060 0.000 0.969 66 Q CA 1.423 57.254 55.803 0.046 0.000 0.838 66 Q CB -0.371 28.389 28.738 0.035 0.000 0.900 66 Q HN 0.342 nan 8.270 nan 0.000 0.436 67 S N -0.144 115.590 115.700 0.058 0.000 2.428 67 S HA -0.202 4.268 4.470 0.000 0.000 0.230 67 S C 1.943 176.605 174.600 0.104 0.000 1.014 67 S CA 1.016 59.262 58.200 0.077 0.000 0.957 67 S CB -0.231 63.016 63.200 0.078 0.000 0.784 67 S HN 0.404 nan 8.310 nan 0.000 0.499 68 Q N 1.298 121.148 119.800 0.083 0.000 2.084 68 Q HA -0.165 4.176 4.340 0.000 0.000 0.202 68 Q C 2.240 178.325 176.000 0.142 0.000 0.978 68 Q CA 1.663 57.537 55.803 0.118 0.000 0.844 68 Q CB -0.227 28.554 28.738 0.072 0.000 0.898 68 Q HN 0.803 nan 8.270 nan 0.000 0.426 69 E N -0.996 119.265 120.200 0.102 0.000 2.106 69 E HA -0.134 4.216 4.350 0.000 0.000 0.192 69 E C 1.815 178.453 176.600 0.064 0.000 0.984 69 E CA 1.150 57.605 56.400 0.092 0.000 0.806 69 E CB -0.283 29.492 29.700 0.125 0.000 0.750 69 E HN 0.514 nan 8.360 nan 0.000 0.458 70 G N 0.287 109.136 108.800 0.081 0.000 2.408 70 G HA2 -0.273 3.687 3.960 0.000 0.000 0.217 70 G HA3 -0.273 3.687 3.960 0.000 0.000 0.217 70 G C 1.331 176.263 174.900 0.054 0.000 1.150 70 G CA 0.593 45.729 45.100 0.060 0.000 0.776 70 G HN 0.391 nan 8.290 nan 0.000 0.542 71 F N 2.606 122.536 119.950 -0.034 0.000 2.134 71 F HA 0.088 4.615 4.527 0.000 0.000 0.299 71 F C 2.670 178.423 175.800 -0.079 0.000 1.097 71 F CA 1.225 59.188 58.000 -0.061 0.000 1.264 71 F CB -0.422 38.530 39.000 -0.080 0.000 1.001 71 F HN 0.213 nan 8.300 nan 0.000 0.479 72 A N 0.606 123.218 122.820 -0.346 0.000 1.940 72 A HA -0.224 4.096 4.320 0.000 0.000 0.219 72 A C 2.237 179.585 177.584 -0.393 0.000 1.176 72 A CA 1.882 53.646 52.037 -0.455 0.000 0.631 72 A CB -0.788 18.093 19.000 -0.199 0.000 0.814 72 A HN 0.502 nan 8.150 nan 0.000 0.446 73 K N -0.286 119.959 120.400 -0.259 0.000 2.281 73 K HA -0.048 4.272 4.320 0.000 0.000 0.203 73 K C 1.543 178.009 176.600 -0.224 0.000 1.046 73 K CA 1.126 57.285 56.287 -0.214 0.000 0.938 73 K CB -0.375 32.051 32.500 -0.123 0.000 0.737 73 K HN 0.515 nan 8.250 nan 0.000 0.458 74 L N 0.454 121.507 121.223 -0.283 0.000 2.275 74 L HA -0.114 4.226 4.340 0.000 0.000 0.215 74 L C 1.844 178.551 176.870 -0.270 0.000 1.119 74 L CA 0.789 55.482 54.840 -0.246 0.000 0.790 74 L CB -0.190 41.730 42.059 -0.232 0.000 0.919 74 L HN 0.188 nan 8.230 nan 0.000 0.443 75 L N -1.540 119.465 121.223 -0.363 0.000 2.556 75 L HA 0.350 4.690 4.340 0.000 0.000 0.226 75 L C 0.968 177.704 176.870 -0.223 0.000 1.089 75 L CA 0.248 54.912 54.840 -0.294 0.000 0.864 75 L CB 0.252 42.088 42.059 -0.371 0.000 1.067 75 L HN 0.296 nan 8.230 nan 0.000 0.477 76 G N -0.595 108.067 108.800 -0.230 0.000 2.348 76 G HA2 0.188 4.148 3.960 0.000 0.000 0.296 76 G HA3 0.188 4.148 3.960 0.000 0.000 0.296 76 G C -1.660 173.112 174.900 -0.212 0.000 1.258 76 G CA -0.632 44.351 45.100 -0.195 0.000 0.868 76 G HN -0.172 nan 8.290 nan 0.000 0.488 77 E N 1.432 121.508 120.200 -0.206 0.000 2.081 77 E HA 0.411 4.761 4.350 0.000 0.000 0.276 77 E C -2.409 173.997 176.600 -0.323 0.000 0.950 77 E CA -1.693 54.563 56.400 -0.241 0.000 0.776 77 E CB 1.548 31.142 29.700 -0.176 0.000 1.094 77 E HN 0.095 nan 8.360 nan 0.000 0.402 78 P HA -0.053 nan 4.420 nan 0.000 0.267 78 P C -0.213 176.757 177.300 -0.550 0.000 1.200 78 P CA -0.186 62.535 63.100 -0.632 0.000 0.772 78 P CB 0.611 31.634 31.700 -1.130 0.000 0.855 79 V N 0.772 120.546 119.914 -0.233 0.000 2.612 79 V HA 0.816 4.936 4.120 0.000 0.000 0.301 79 V C -0.062 176.153 176.094 0.202 0.000 1.046 79 V CA -0.788 61.494 62.300 -0.030 0.000 0.946 79 V CB 1.182 32.991 31.823 -0.024 0.000 1.003 79 V HN 0.659 nan 8.190 nan 0.000 0.459 86 V N -0.869 119.051 119.914 0.009 0.000 2.850 86 V HA 0.733 4.853 4.120 0.000 0.000 0.315 86 V C 0.305 176.402 176.094 0.004 0.000 1.064 86 V CA -0.982 61.323 62.300 0.008 0.000 0.979 86 V CB 1.813 33.629 31.823 -0.012 0.000 1.039 86 V HN 0.257 nan 8.190 nan 0.000 0.452 87 V N 2.716 122.637 119.914 0.011 0.000 2.557 87 V HA 0.004 4.124 4.120 0.000 0.000 0.301 87 V C 0.709 176.802 176.094 -0.002 0.000 1.026 87 V CA 0.340 62.645 62.300 0.008 0.000 1.137 87 V CB -0.674 31.158 31.823 0.016 0.000 0.917 87 V HN 0.966 nan 8.190 nan 0.000 0.484 88 D N 4.236 124.634 120.400 -0.003 0.000 2.525 88 D HA 0.199 4.839 4.640 0.000 0.000 0.235 88 D C 1.206 177.502 176.300 -0.007 0.000 1.137 88 D CA 1.663 55.659 54.000 -0.007 0.000 0.868 88 D CB 1.088 41.886 40.800 -0.004 0.000 1.180 88 D HN 1.029 nan 8.370 nan 0.000 0.465 89 G N 1.747 110.539 108.800 -0.014 0.000 2.175 89 G HA2 -0.234 3.726 3.960 0.000 0.000 0.244 89 G HA3 -0.234 3.726 3.960 0.000 0.000 0.244 89 G C 0.486 175.377 174.900 -0.015 0.000 0.982 89 G CA 0.628 45.722 45.100 -0.011 0.000 0.641 89 G HN 0.819 nan 8.290 nan 0.000 0.527 90 T N -3.758 110.780 114.554 -0.026 0.000 2.901 90 T HA 0.740 5.090 4.350 0.000 0.000 0.293 90 T C 0.599 175.234 174.700 -0.108 0.000 1.084 90 T CA -0.017 62.061 62.100 -0.037 0.000 1.008 90 T CB 2.397 71.267 68.868 0.004 0.000 1.170 90 T HN 0.185 nan 8.240 nan 0.000 0.509 91 R N -0.765 119.606 120.500 -0.215 0.000 2.254 91 R HA 0.282 4.622 4.340 0.000 0.000 0.193 91 R C 0.363 176.328 176.300 -0.558 0.000 0.929 91 R CA 0.317 56.122 56.100 -0.492 0.000 1.038 91 R CB 0.288 30.087 30.300 -0.835 0.000 1.009 91 R HN 0.757 nan 8.270 nan 0.000 0.512 92 Y N -1.293 119.008 120.300 0.001 0.000 2.540 92 Y HA 0.247 4.797 4.550 0.000 0.000 0.257 92 Y C -0.390 175.513 175.900 0.005 0.000 1.090 92 Y CA -0.844 57.256 58.100 -0.001 0.000 1.242 92 Y CB 0.593 39.045 38.460 -0.012 0.000 1.325 92 Y HN -0.081 nan 8.280 nan 0.000 0.544 93 L N 2.860 124.160 121.223 0.128 0.000 2.319 93 L HA 0.438 4.778 4.340 0.000 0.000 0.280 93 L C -0.454 176.457 176.870 0.067 0.000 1.099 93 L CA -0.710 54.184 54.840 0.091 0.000 0.828 93 L CB 0.449 42.548 42.059 0.066 0.000 1.150 93 L HN 0.184 nan 8.230 nan 0.000 0.442 94 L N 2.855 124.120 121.223 0.070 0.000 2.362 94 L HA 0.653 4.993 4.340 0.000 0.000 0.271 94 L C -0.616 176.285 176.870 0.052 0.000 1.002 94 L CA -0.528 54.349 54.840 0.061 0.000 0.818 94 L CB 1.691 43.794 42.059 0.072 0.000 1.298 94 L HN 0.712 nan 8.230 nan 0.000 0.420 95 Q N 2.758 122.582 119.800 0.040 0.000 2.257 95 Q HA 0.557 4.897 4.340 0.000 0.000 0.255 95 Q C -1.602 174.418 176.000 0.034 0.000 0.920 95 Q CA -0.717 55.103 55.803 0.028 0.000 0.927 95 Q CB 1.276 30.025 28.738 0.018 0.000 1.229 95 Q HN 0.712 nan 8.270 nan 0.000 0.433 96 L N 4.537 125.775 121.223 0.025 0.000 2.333 96 L HA 0.559 4.899 4.340 0.000 0.000 0.280 96 L C -0.721 176.152 176.870 0.006 0.000 1.004 96 L CA -0.430 54.426 54.840 0.027 0.000 0.820 96 L CB 0.868 42.954 42.059 0.045 0.000 1.247 96 L HN 0.877 nan 8.230 nan 0.000 0.416 104 A N 1.608 124.333 122.820 -0.158 0.000 3.197 104 A HA 0.107 4.427 4.320 0.000 0.000 0.263 104 A C 0.111 177.409 177.584 -0.476 0.000 1.524 104 A CA -0.409 51.465 52.037 -0.272 0.000 1.176 104 A CB -1.249 17.672 19.000 -0.132 0.000 1.096 104 A HN 0.736 nan 8.150 nan 0.000 0.655 105 N N -0.108 118.246 118.700 -0.576 0.000 3.303 105 N HA 0.242 4.982 4.740 0.000 0.000 0.304 105 N C -0.321 174.436 175.510 -1.255 0.000 1.302 105 N CA 0.065 52.476 53.050 -1.065 0.000 1.213 105 N CB 0.299 38.429 38.487 -0.595 0.000 1.481 105 N HN 0.110 nan 8.380 nan 0.000 0.546 106 S N 0.655 115.681 115.700 -1.123 0.000 2.543 106 S HA 0.262 4.732 4.470 0.000 0.000 0.271 106 S C -1.524 172.909 174.600 -0.279 0.000 1.148 106 S CA -0.888 56.950 58.200 -0.602 0.000 0.914 106 S CB 0.538 63.344 63.200 -0.657 0.000 1.096 106 S HN 0.472 nan 8.310 nan 0.000 0.471 107 W N 6.055 127.415 121.300 0.100 0.000 2.303 107 W HA 0.401 5.061 4.660 0.000 0.000 0.318 107 W C 0.915 177.475 176.519 0.069 0.000 1.362 107 W CA 0.402 57.814 57.345 0.113 0.000 1.234 107 W CB 0.430 29.976 29.460 0.142 0.000 1.248 107 W HN 0.640 nan 8.180 nan 0.000 0.546 108 H N 0.357 119.474 119.070 0.078 0.000 3.042 108 H HA 0.433 4.989 4.556 0.000 0.000 0.346 108 H C -1.343 174.005 175.328 0.033 0.000 1.294 108 H CA -1.122 54.929 56.048 0.004 0.000 1.141 108 H CB 0.803 30.441 29.762 -0.207 0.000 1.872 108 H HN 0.054 nan 8.280 nan 0.000 0.541 109 T N 2.086 116.727 114.554 0.145 0.000 2.829 109 T HA 0.147 4.497 4.350 0.000 0.000 0.282 109 T C -0.282 174.603 174.700 0.307 0.000 0.990 109 T CA -0.644 61.542 62.100 0.143 0.000 1.028 109 T CB 0.759 69.656 68.868 0.048 0.000 0.951 109 T HN 0.402 nan 8.240 nan 0.000 0.460 110 D N 2.396 123.023 120.400 0.378 0.000 2.450 110 D HA 0.096 4.736 4.640 0.000 0.000 0.247 110 D C 0.969 177.328 176.300 0.097 0.000 1.162 110 D CA 0.315 54.581 54.000 0.442 0.000 0.879 110 D CB 0.548 41.635 40.800 0.478 0.000 1.163 110 D HN 0.487 nan 8.370 nan 0.000 0.472 111 V N 2.045 121.934 119.914 -0.041 0.000 5.117 111 V HA -0.313 3.807 4.120 0.000 0.000 0.285 111 V C 1.814 177.378 176.094 -0.882 0.000 0.490 111 V CA 1.661 63.507 62.300 -0.757 0.000 0.728 111 V CB -2.872 28.650 31.823 -0.502 0.000 0.597 111 V HN 0.804 nan 8.190 nan 0.000 1.265 112 T N -2.313 111.885 114.554 -0.594 0.000 3.163 112 T HA -0.009 4.341 4.350 0.000 0.000 0.260 112 T C 1.111 175.719 174.700 -0.153 0.000 1.156 112 T CA 1.208 63.001 62.100 -0.512 0.000 1.072 112 T CB -0.534 68.069 68.868 -0.441 0.000 0.937 112 T HN 1.001 nan 8.240 nan 0.000 0.528 113 F N 2.301 122.136 119.950 -0.192 0.000 2.699 113 F HA 0.365 4.893 4.527 0.000 0.000 0.298 113 F C 0.621 176.403 175.800 -0.030 0.000 1.154 113 F CA -0.972 57.001 58.000 -0.046 0.000 1.457 113 F CB -1.195 37.711 39.000 -0.157 0.000 1.106 113 F HN 0.178 nan 8.300 nan 0.000 0.585 114 V N -1.693 118.013 119.914 -0.347 0.000 2.966 114 V HA 0.400 4.520 4.120 0.000 0.000 0.317 114 V C 1.117 177.263 176.094 0.087 0.000 1.070 114 V CA -0.826 61.373 62.300 -0.169 0.000 1.008 114 V CB 1.683 33.277 31.823 -0.382 0.000 1.070 114 V HN 0.175 nan 8.190 nan 0.000 0.457 115 E N 1.809 122.040 120.200 0.052 0.000 2.006 115 E HA 0.094 4.444 4.350 0.000 0.000 0.192 115 E C 1.119 177.769 176.600 0.083 0.000 0.993 115 E CA 1.328 57.773 56.400 0.075 0.000 0.808 115 E CB -0.088 29.631 29.700 0.031 0.000 0.764 115 E HN 1.002 nan 8.360 nan 0.000 0.449 116 A N 1.129 123.931 122.820 -0.029 0.000 3.000 116 A HA 0.262 4.582 4.320 0.000 0.000 0.315 116 A C -0.688 176.792 177.584 -0.174 0.000 1.434 116 A CA -0.603 51.343 52.037 -0.151 0.000 1.108 116 A CB -0.648 18.282 19.000 -0.116 0.000 1.171 116 A HN 0.334 nan 8.150 nan 0.000 0.524 117 Y N 0.191 120.428 120.300 -0.105 0.000 2.281 117 Y HA 0.624 5.174 4.550 0.000 0.000 0.337 117 Y C -2.639 173.194 175.900 -0.112 0.000 1.304 117 Y CA -3.559 54.451 58.100 -0.151 0.000 1.465 117 Y CB -0.642 37.702 38.460 -0.193 0.000 1.350 117 Y HN 0.283 nan 8.280 nan 0.000 0.575 118 P HA -0.005 nan 4.420 nan 0.000 0.265 118 P C -0.146 177.169 177.300 0.025 0.000 1.187 118 P CA 0.082 63.199 63.100 0.027 0.000 0.766 118 P CB 0.670 32.400 31.700 0.050 0.000 0.820 119 K N 2.074 122.426 120.400 -0.080 0.000 2.305 119 K HA 0.368 4.689 4.320 0.000 0.000 0.199 119 K C 0.369 176.929 176.600 -0.067 0.000 1.047 119 K CA 0.266 56.502 56.287 -0.084 0.000 0.976 119 K CB 0.321 32.739 32.500 -0.136 0.000 0.765 119 K HN 0.408 nan 8.250 nan 0.000 0.474 120 A N 0.201 122.935 122.820 -0.143 0.000 2.586 120 A HA 0.579 4.899 4.320 0.000 0.000 0.291 120 A C -1.411 175.902 177.584 -0.451 0.000 1.062 120 A CA -0.835 51.016 52.037 -0.309 0.000 0.666 120 A CB 1.715 20.563 19.000 -0.254 0.000 1.281 120 A HN 0.084 nan 8.150 nan 0.000 0.421 121 S N -0.583 114.597 115.700 -0.867 0.000 2.599 121 S HA 0.792 5.263 4.470 0.000 0.000 0.287 121 S C -1.099 173.068 174.600 -0.721 0.000 1.105 121 S CA -0.346 57.371 58.200 -0.805 0.000 0.899 121 S CB 1.386 63.969 63.200 -1.028 0.000 1.100 121 S HN 0.588 nan 8.310 nan 0.000 0.482 122 I N 2.381 122.755 120.570 -0.328 0.000 2.439 122 I HA 0.475 4.645 4.170 0.000 0.000 0.285 122 I C -1.397 174.743 176.117 0.038 0.000 1.021 122 I CA -0.453 60.797 61.300 -0.083 0.000 1.091 122 I CB 1.595 39.609 38.000 0.024 0.000 1.242 122 I HN 0.333 nan 8.210 nan 0.000 0.439 123 L N 7.379 128.723 121.223 0.203 0.000 2.381 123 L HA 0.600 4.940 4.340 0.000 0.000 0.274 123 L C -0.690 176.367 176.870 0.313 0.000 0.988 123 L CA -0.257 54.760 54.840 0.295 0.000 0.824 123 L CB 1.523 43.917 42.059 0.559 0.000 1.263 123 L HN 0.566 nan 8.230 nan 0.000 0.410 124 R N 2.669 123.261 120.500 0.154 0.000 2.514 124 R HA 0.576 4.916 4.340 0.000 0.000 0.301 124 R C -0.929 175.368 176.300 -0.004 0.000 0.962 124 R CA -0.443 55.737 56.100 0.134 0.000 0.882 124 R CB 1.793 32.135 30.300 0.070 0.000 1.143 124 R HN 0.698 nan 8.270 nan 0.000 0.452 125 S N 2.748 118.472 115.700 0.040 0.000 2.439 125 S HA 0.174 4.644 4.470 0.000 0.000 0.282 125 S C 0.743 175.344 174.600 0.001 0.000 1.170 125 S CA -0.716 57.443 58.200 -0.067 0.000 1.054 125 S CB 1.058 64.347 63.200 0.148 0.000 0.956 125 S HN 0.489 nan 8.310 nan 0.000 0.490 126 V N 5.488 125.374 119.914 -0.047 0.000 2.581 126 V HA 0.213 4.333 4.120 0.000 0.000 0.240 126 V C 0.220 176.303 176.094 -0.018 0.000 1.054 126 V CA 0.536 62.823 62.300 -0.022 0.000 1.076 126 V CB 0.222 32.028 31.823 -0.027 0.000 0.748 126 V HN 0.691 nan 8.190 nan 0.000 0.474 127 V N 0.589 120.477 119.914 -0.045 0.000 2.531 127 V HA 0.836 4.956 4.120 0.000 0.000 0.301 127 V C -0.434 175.619 176.094 -0.070 0.000 1.034 127 V CA -0.476 61.801 62.300 -0.038 0.000 0.865 127 V CB 1.342 33.144 31.823 -0.034 0.000 0.995 127 V HN 0.319 nan 8.190 nan 0.000 0.424 128 A N 6.248 129.046 122.820 -0.036 0.000 2.319 128 A HA 0.910 5.231 4.320 0.000 0.000 0.310 128 A C -2.730 174.830 177.584 -0.040 0.000 1.152 128 A CA -1.740 50.273 52.037 -0.039 0.000 0.783 128 A CB 1.006 20.044 19.000 0.064 0.000 1.184 128 A HN 0.663 nan 8.150 nan 0.000 0.474 129 P HA 0.130 nan 4.420 nan 0.000 0.264 129 P C 1.040 178.338 177.300 -0.003 0.000 1.183 129 P CA 0.637 63.710 63.100 -0.045 0.000 0.763 129 P CB 0.843 32.489 31.700 -0.090 0.000 0.807 130 A N 2.558 125.386 122.820 0.013 0.000 1.972 130 A HA -0.016 4.304 4.320 0.000 0.000 0.219 130 A C 0.923 178.516 177.584 0.014 0.000 1.169 130 A CA 1.770 53.815 52.037 0.013 0.000 0.635 130 A CB -0.607 18.401 19.000 0.014 0.000 0.810 130 A HN 0.633 nan 8.150 nan 0.000 0.446 131 S N -3.068 112.651 115.700 0.031 0.000 2.549 131 S HA 0.636 5.106 4.470 0.000 0.000 0.280 131 S C 0.087 174.732 174.600 0.074 0.000 1.109 131 S CA 0.132 58.354 58.200 0.037 0.000 0.905 131 S CB 1.284 64.502 63.200 0.031 0.000 1.081 131 S HN 2.171 nan 8.310 nan 0.000 0.477 132 G N 0.923 109.768 108.800 0.074 0.000 2.741 132 G HA2 0.351 4.311 3.960 0.000 0.000 0.222 132 G HA3 0.351 4.311 3.960 0.000 0.000 0.222 132 G C 0.762 175.720 174.900 0.097 0.000 1.364 132 G CA 0.473 45.650 45.100 0.128 0.000 0.866 132 G HN 2.640 nan 8.290 nan 0.000 0.555 133 G N -1.307 107.582 108.800 0.148 0.000 2.132 133 G HA2 -0.020 3.940 3.960 0.000 0.000 0.234 133 G HA3 -0.020 3.940 3.960 0.000 0.000 0.234 133 G C 0.086 175.089 174.900 0.173 0.000 0.989 133 G CA 1.125 46.194 45.100 -0.052 0.000 0.676 133 G HN 1.232 nan 8.290 nan 0.000 0.522 134 D N 0.428 120.957 120.400 0.216 0.000 2.371 134 D HA 0.584 5.225 4.640 0.000 0.000 0.242 134 D C 0.749 177.224 176.300 0.293 0.000 1.218 134 D CA 0.674 54.829 54.000 0.259 0.000 0.945 134 D CB 0.764 41.629 40.800 0.108 0.000 1.137 134 D HN 0.095 nan 8.370 nan 0.000 0.464 135 T N -0.049 114.687 114.554 0.304 0.000 2.887 135 T HA 0.576 4.926 4.350 0.000 0.000 0.288 135 T C -0.518 174.093 174.700 -0.149 0.000 1.021 135 T CA -0.679 61.435 62.100 0.023 0.000 1.000 135 T CB 1.539 70.400 68.868 -0.012 0.000 1.034 135 T HN 0.007 nan 8.240 nan 0.000 0.467 136 V N 2.099 121.798 119.914 -0.358 0.000 2.656 136 V HA 0.557 4.677 4.120 0.000 0.000 0.307 136 V C -0.864 175.111 176.094 -0.197 0.000 1.051 136 V CA -1.043 61.194 62.300 -0.104 0.000 0.893 136 V CB 1.995 33.768 31.823 -0.083 0.000 0.999 136 V HN 0.780 nan 8.190 nan 0.000 0.426 137 W N 1.685 123.133 121.300 0.246 0.000 2.706 137 W HA 0.816 5.476 4.660 0.000 0.000 0.346 137 W C -0.168 176.557 176.519 0.343 0.000 1.071 137 W CA -0.766 56.740 57.345 0.268 0.000 1.206 137 W CB 2.505 32.032 29.460 0.112 0.000 1.413 137 W HN 0.655 nan 8.180 nan 0.000 0.542 138 A N 2.544 125.661 122.820 0.495 0.000 2.365 138 A HA 0.348 4.668 4.320 0.000 0.000 0.318 138 A C -0.572 177.119 177.584 0.178 0.000 1.091 138 A CA -0.715 51.435 52.037 0.189 0.000 0.763 138 A CB 1.262 20.161 19.000 -0.169 0.000 1.248 138 A HN 0.513 nan 8.150 nan 0.000 0.442 139 N N 1.828 120.601 118.700 0.121 0.000 2.439 139 N HA 0.104 4.844 4.740 0.000 0.000 0.243 139 N C 1.126 176.681 175.510 0.075 0.000 1.088 139 N CA 0.585 53.701 53.050 0.109 0.000 0.940 139 N CB 0.999 39.541 38.487 0.091 0.000 1.180 139 N HN 0.679 nan 8.380 nan 0.000 0.505 140 T N 0.224 114.831 114.554 0.089 0.000 3.088 140 T HA 0.099 4.449 4.350 0.000 0.000 0.259 140 T C 1.554 176.305 174.700 0.085 0.000 1.122 140 T CA 0.591 62.733 62.100 0.070 0.000 1.095 140 T CB 0.135 69.047 68.868 0.074 0.000 0.930 140 T HN 0.332 nan 8.240 nan 0.000 0.508 141 A N 1.670 124.539 122.820 0.082 0.000 1.874 141 A HA 0.548 4.868 4.320 0.000 0.000 0.214 141 A C 2.770 180.417 177.584 0.104 0.000 1.189 141 A CA 1.186 53.272 52.037 0.081 0.000 0.615 141 A CB -1.300 17.724 19.000 0.039 0.000 0.830 141 A HN 0.647 nan 8.150 nan 0.000 0.443 142 A N 0.107 122.970 122.820 0.072 0.000 1.902 142 A HA 0.144 4.465 4.320 0.000 0.000 0.217 142 A C 2.483 180.100 177.584 0.056 0.000 1.181 142 A CA 2.096 54.168 52.037 0.058 0.000 0.623 142 A CB -1.014 18.014 19.000 0.045 0.000 0.818 142 A HN 1.038 nan 8.150 nan 0.000 0.443 143 A N -1.366 121.489 122.820 0.058 0.000 1.908 143 A HA -0.153 4.167 4.320 0.000 0.000 0.218 143 A C 2.147 179.743 177.584 0.019 0.000 1.181 143 A CA 1.738 53.803 52.037 0.046 0.000 0.627 143 A CB -0.855 18.166 19.000 0.035 0.000 0.818 143 A HN 0.790 nan 8.150 nan 0.000 0.445 144 Y N 0.245 120.514 120.300 -0.052 0.000 2.145 144 Y HA -0.267 4.284 4.550 0.000 0.000 0.286 144 Y C 2.595 178.448 175.900 -0.078 0.000 1.145 144 Y CA 2.435 60.493 58.100 -0.071 0.000 1.148 144 Y CB -0.382 38.053 38.460 -0.041 0.000 0.981 144 Y HN 0.479 nan 8.280 nan 0.000 0.507 145 Q N 0.673 120.505 119.800 0.052 0.000 2.170 145 Q HA -0.253 4.087 4.340 0.000 0.000 0.203 145 Q C 1.885 177.798 176.000 -0.144 0.000 0.976 145 Q CA 1.966 57.752 55.803 -0.030 0.000 0.858 145 Q CB -0.317 28.462 28.738 0.069 0.000 0.907 145 Q HN 0.840 nan 8.270 nan 0.000 0.433 146 E N 0.051 120.174 120.200 -0.127 0.000 2.482 146 E HA -0.013 4.337 4.350 0.000 0.000 0.196 146 E C 0.087 176.548 176.600 -0.232 0.000 1.047 146 E CA -0.197 56.127 56.400 -0.125 0.000 0.869 146 E CB -0.145 29.531 29.700 -0.040 0.000 0.836 146 E HN 0.325 nan 8.360 nan 0.000 0.520 147 L N 2.331 123.327 121.223 -0.377 0.000 2.456 147 L HA 0.232 4.572 4.340 0.000 0.000 0.272 147 L C -1.996 174.700 176.870 -0.290 0.000 1.189 147 L CA -2.090 52.485 54.840 -0.441 0.000 0.846 147 L CB -0.120 41.639 42.059 -0.499 0.000 1.111 147 L HN -0.092 nan 8.230 nan 0.000 0.475 148 P HA 0.047 nan 4.420 nan 0.000 0.267 148 P C 0.733 177.943 177.300 -0.149 0.000 1.200 148 P CA 0.275 63.291 63.100 -0.140 0.000 0.772 148 P CB 0.568 32.212 31.700 -0.094 0.000 0.855 149 E N 3.953 124.085 120.200 -0.113 0.000 2.086 149 E HA -0.214 4.136 4.350 0.000 0.000 0.200 149 E C -0.717 175.834 176.600 -0.082 0.000 1.012 149 E CA 2.161 58.501 56.400 -0.100 0.000 0.812 149 E CB -2.901 26.764 29.700 -0.058 0.000 0.743 149 E HN 0.553 nan 8.360 nan 0.000 0.453 150 P HA -0.070 nan 4.420 nan 0.000 0.218 150 P C 1.577 178.850 177.300 -0.045 0.000 1.149 150 P CA 0.963 64.041 63.100 -0.037 0.000 0.817 150 P CB -0.010 31.675 31.700 -0.026 0.000 0.785 151 L N -0.350 120.825 121.223 -0.080 0.000 2.109 151 L HA -0.053 4.287 4.340 0.000 0.000 0.207 151 L C 2.273 179.069 176.870 -0.123 0.000 1.086 151 L CA 1.686 56.468 54.840 -0.097 0.000 0.760 151 L CB -0.835 41.145 42.059 -0.131 0.000 0.910 151 L HN -0.193 nan 8.230 nan 0.000 0.437 152 R N -0.378 120.002 120.500 -0.200 0.000 2.091 152 R HA -0.180 4.160 4.340 0.000 0.000 0.238 152 R C 2.074 178.369 176.300 -0.008 0.000 1.136 152 R CA 1.793 57.744 56.100 -0.248 0.000 0.959 152 R CB -0.425 29.609 30.300 -0.443 0.000 0.856 152 R HN 0.529 nan 8.270 nan 0.000 0.437 153 E N 0.583 120.781 120.200 -0.004 0.000 2.106 153 E HA -0.187 4.163 4.350 0.000 0.000 0.192 153 E C 1.965 178.605 176.600 0.067 0.000 0.984 153 E CA 0.821 57.251 56.400 0.049 0.000 0.806 153 E CB -0.082 29.637 29.700 0.033 0.000 0.750 153 E HN 0.108 nan 8.360 nan 0.000 0.458 154 L N 1.052 122.301 121.223 0.044 0.000 2.027 154 L HA -0.089 4.251 4.340 0.000 0.000 0.206 154 L C 2.247 179.165 176.870 0.080 0.000 1.074 154 L CA 2.053 56.930 54.840 0.062 0.000 0.745 154 L CB -0.660 41.419 42.059 0.032 0.000 0.898 154 L HN 0.021 nan 8.230 nan 0.000 0.433 155 A N -0.771 122.089 122.820 0.067 0.000 1.978 155 A HA -0.237 4.083 4.320 0.000 0.000 0.220 155 A C 1.908 179.569 177.584 0.129 0.000 1.170 155 A CA 1.873 53.967 52.037 0.095 0.000 0.636 155 A CB -0.928 18.145 19.000 0.121 0.000 0.810 155 A HN 0.579 nan 8.150 nan 0.000 0.448 156 D N -0.452 120.043 120.400 0.159 0.000 2.309 156 D HA -0.084 4.556 4.640 0.000 0.000 0.212 156 D C 1.565 177.945 176.300 0.133 0.000 0.968 156 D CA 1.175 55.258 54.000 0.138 0.000 0.882 156 D CB -0.079 40.808 40.800 0.146 0.000 0.918 156 D HN 0.567 nan 8.370 nan 0.000 0.503 157 K N -0.597 119.897 120.400 0.157 0.000 2.360 157 K HA 0.208 4.528 4.320 0.000 0.000 0.196 157 K C 0.560 177.344 176.600 0.307 0.000 1.049 157 K CA -0.118 56.303 56.287 0.223 0.000 1.049 157 K CB 0.983 33.599 32.500 0.193 0.000 0.881 157 K HN 0.036 nan 8.250 nan 0.000 0.542 158 L N 0.720 122.076 121.223 0.222 0.000 2.395 158 L HA 0.238 4.578 4.340 0.000 0.000 0.269 158 L C -0.621 176.376 176.870 0.212 0.000 1.133 158 L CA -0.544 54.455 54.840 0.265 0.000 0.812 158 L CB 0.408 42.555 42.059 0.147 0.000 1.125 158 L HN -0.031 nan 8.230 nan 0.000 0.452 159 W N 1.148 122.557 121.300 0.182 0.000 2.736 159 W HA 0.699 5.359 4.660 0.000 0.000 0.335 159 W C -0.356 176.290 176.519 0.212 0.000 1.059 159 W CA -0.292 57.167 57.345 0.191 0.000 1.226 159 W CB 1.916 31.472 29.460 0.159 0.000 1.416 159 W HN 0.430 nan 8.180 nan 0.000 0.505 160 A N 1.653 124.702 122.820 0.380 0.000 2.413 160 A HA 0.818 5.138 4.320 0.000 0.000 0.307 160 A C -1.502 176.331 177.584 0.416 0.000 1.087 160 A CA -0.778 51.462 52.037 0.338 0.000 0.750 160 A CB 1.183 20.326 19.000 0.239 0.000 1.296 160 A HN 0.367 nan 8.150 nan 0.000 0.423 161 V N 3.540 123.629 119.914 0.291 0.000 2.406 161 V HA 0.257 4.377 4.120 0.000 0.000 0.272 161 V C -0.072 176.182 176.094 0.267 0.000 1.043 161 V CA -0.192 62.283 62.300 0.293 0.000 0.915 161 V CB 0.317 32.251 31.823 0.184 0.000 0.988 161 V HN 0.850 nan 8.190 nan 0.000 0.466 162 H N 2.728 121.944 119.070 0.244 0.000 2.463 162 H HA 0.640 5.196 4.556 0.000 0.000 0.332 162 H C -0.154 175.336 175.328 0.269 0.000 1.127 162 H CA -0.309 55.912 56.048 0.288 0.000 1.238 162 H CB 2.105 32.097 29.762 0.382 0.000 1.478 162 H HN 0.630 nan 8.280 nan 0.000 0.499 163 S N 1.170 117.088 115.700 0.362 0.000 2.556 163 S HA 0.060 4.530 4.470 0.000 0.000 0.271 163 S C 0.220 174.884 174.600 0.106 0.000 1.135 163 S CA -0.970 57.363 58.200 0.222 0.000 0.858 163 S CB 1.006 64.278 63.200 0.119 0.000 1.114 163 S HN 0.861 nan 8.310 nan 0.000 0.468 164 N N 1.854 120.419 118.700 -0.225 0.000 2.268 164 N HA 0.083 4.824 4.740 0.000 0.000 0.204 164 N C 0.268 175.676 175.510 -0.170 0.000 1.124 164 N CA -0.395 52.373 53.050 -0.470 0.000 0.838 164 N CB -0.584 37.096 38.487 -1.346 0.000 0.994 164 N HN 0.606 nan 8.380 nan 0.000 0.489 192 Y N 1.335 121.623 120.300 -0.020 0.000 2.401 192 Y HA 0.602 5.152 4.550 0.000 0.000 0.330 192 Y C -0.204 175.754 175.900 0.097 0.000 1.071 192 Y CA -0.400 57.744 58.100 0.074 0.000 1.049 192 Y CB 2.340 40.917 38.460 0.194 0.000 1.239 192 Y HN 0.642 nan 8.280 nan 0.000 0.437 193 E N 2.451 122.823 120.200 0.287 0.000 2.256 193 E HA 0.542 4.893 4.350 0.000 0.000 0.268 193 E C -1.390 175.340 176.600 0.216 0.000 0.877 193 E CA -0.788 55.751 56.400 0.232 0.000 0.757 193 E CB 2.516 32.303 29.700 0.144 0.000 1.183 193 E HN 0.438 nan 8.360 nan 0.000 0.418 194 T N 2.047 116.725 114.554 0.207 0.000 2.893 194 T HA 0.271 4.621 4.350 0.000 0.000 0.293 194 T C -0.908 173.838 174.700 0.076 0.000 1.027 194 T CA -0.809 61.332 62.100 0.069 0.000 0.988 194 T CB 1.500 70.322 68.868 -0.078 0.000 1.043 194 T HN 0.314 nan 8.240 nan 0.000 0.461 195 E N 2.382 122.624 120.200 0.069 0.000 2.134 195 E HA 0.346 4.696 4.350 0.000 0.000 0.278 195 E C -0.610 176.122 176.600 0.219 0.000 0.959 195 E CA -0.773 55.795 56.400 0.280 0.000 0.783 195 E CB 0.924 30.847 29.700 0.372 0.000 1.095 195 E HN 0.492 nan 8.360 nan 0.000 0.399 196 H N 2.494 121.730 119.070 0.277 0.000 2.622 196 H HA 0.310 4.866 4.556 0.000 0.000 0.363 196 H C -2.311 172.665 175.328 -0.587 0.000 1.151 196 H CA -2.260 53.721 56.048 -0.111 0.000 1.184 196 H CB 1.838 31.500 29.762 -0.165 0.000 1.643 196 H HN 0.355 nan 8.280 nan 0.000 0.531 197 P HA -0.033 nan 4.420 nan 0.000 0.268 197 P C 0.981 178.045 177.300 -0.393 0.000 1.205 197 P CA -0.038 62.343 63.100 -1.198 0.000 0.771 197 P CB 1.441 32.596 31.700 -0.909 0.000 0.858 198 V N 2.626 122.392 119.914 -0.247 0.000 2.626 198 V HA -0.113 4.007 4.120 0.000 0.000 0.252 198 V C 1.197 177.262 176.094 -0.049 0.000 1.067 198 V CA 1.450 63.726 62.300 -0.040 0.000 1.081 198 V CB -0.117 31.721 31.823 0.025 0.000 0.686 198 V HN 0.342 nan 8.190 nan 0.000 0.468 199 V N 1.106 120.955 119.914 -0.109 0.000 2.417 199 V HA 0.437 4.557 4.120 0.000 0.000 0.291 199 V C 0.017 176.010 176.094 -0.169 0.000 1.024 199 V CA -0.676 61.541 62.300 -0.138 0.000 0.861 199 V CB 1.629 33.364 31.823 -0.147 0.000 0.985 199 V HN 0.384 nan 8.190 nan 0.000 0.436 200 R N 3.684 124.092 120.500 -0.152 0.000 2.562 200 R HA 0.710 5.050 4.340 0.000 0.000 0.298 200 R C -1.543 174.686 176.300 -0.118 0.000 0.961 200 R CA -0.514 55.516 56.100 -0.118 0.000 0.881 200 R CB 1.989 32.245 30.300 -0.073 0.000 1.159 200 R HN 0.510 nan 8.270 nan 0.000 0.450 201 V N 4.886 124.744 119.914 -0.093 0.000 2.406 201 V HA 0.120 4.240 4.120 0.000 0.000 0.272 201 V C 0.434 176.517 176.094 -0.019 0.000 1.043 201 V CA -0.595 61.667 62.300 -0.064 0.000 0.915 201 V CB 0.845 32.638 31.823 -0.050 0.000 0.988 201 V HN 0.700 nan 8.190 nan 0.000 0.466 202 H N 9.105 128.129 119.070 -0.077 0.000 2.929 202 H HA 0.119 4.675 4.556 0.000 0.000 0.317 202 H C -1.561 173.734 175.328 -0.055 0.000 1.031 202 H CA -1.484 54.528 56.048 -0.059 0.000 1.466 202 H CB 1.935 31.668 29.762 -0.049 0.000 1.482 202 H HN 0.402 nan 8.280 nan 0.000 0.561 203 P HA -0.104 nan 4.420 nan 0.000 0.230 203 P C 1.100 178.440 177.300 0.067 0.000 1.158 203 P CA 0.671 63.744 63.100 -0.046 0.000 0.769 203 P CB 0.658 32.276 31.700 -0.137 0.000 0.807 204 I N -0.078 120.661 120.570 0.282 0.000 2.899 204 I HA -0.024 4.146 4.170 0.000 0.000 0.257 204 I C 2.326 178.503 176.117 0.101 0.000 1.115 204 I CA 1.339 62.749 61.300 0.183 0.000 1.451 204 I CB -1.704 36.417 38.000 0.201 0.000 1.251 204 I HN 0.027 nan 8.210 nan 0.000 0.456 205 S N 0.448 116.185 115.700 0.061 0.000 2.501 205 S HA 0.186 4.656 4.470 0.000 0.000 0.220 205 S C 1.819 176.400 174.600 -0.031 0.000 0.997 205 S CA 0.644 58.788 58.200 -0.094 0.000 0.919 205 S CB 0.126 63.147 63.200 -0.298 0.000 0.778 205 S HN 0.581 nan 8.310 nan 0.000 0.523 206 G N 1.137 109.960 108.800 0.039 0.000 2.189 206 G HA2 -0.295 3.665 3.960 0.000 0.000 0.267 206 G HA3 -0.295 3.665 3.960 0.000 0.000 0.267 206 G C -0.167 174.730 174.900 -0.005 0.000 0.975 206 G CA 0.378 45.489 45.100 0.018 0.000 0.644 206 G HN 0.629 nan 8.290 nan 0.000 0.537 207 E N 0.588 120.775 120.200 -0.022 0.000 2.414 207 E HA 0.325 4.675 4.350 0.000 0.000 0.263 207 E C 0.833 177.396 176.600 -0.061 0.000 1.000 207 E CA -0.108 56.267 56.400 -0.043 0.000 0.914 207 E CB 0.462 30.119 29.700 -0.073 0.000 0.948 207 E HN 0.390 nan 8.360 nan 0.000 0.444 208 R N 1.115 121.518 120.500 -0.161 0.000 2.410 208 R HA 0.539 4.879 4.340 0.000 0.000 0.288 208 R C -0.687 175.407 176.300 -0.344 0.000 1.051 208 R CA -0.296 55.574 56.100 -0.384 0.000 1.021 208 R CB 1.308 31.093 30.300 -0.858 0.000 1.032 208 R HN 0.475 nan 8.270 nan 0.000 0.481 209 A N 3.237 125.896 122.820 -0.268 0.000 2.486 209 A HA 0.419 4.739 4.320 0.000 0.000 0.300 209 A C -0.834 176.714 177.584 -0.060 0.000 1.048 209 A CA -0.802 51.189 52.037 -0.077 0.000 0.696 209 A CB 1.088 20.102 19.000 0.024 0.000 1.278 209 A HN 0.594 nan 8.150 nan 0.000 0.405 210 L N 1.733 122.976 121.223 0.034 0.000 2.416 210 L HA 0.271 4.611 4.340 0.000 0.000 0.272 210 L C -0.094 176.801 176.870 0.040 0.000 1.161 210 L CA -0.184 54.683 54.840 0.045 0.000 0.845 210 L CB 0.590 42.682 42.059 0.056 0.000 1.119 210 L HN 0.585 nan 8.230 nan 0.000 0.464 211 Q N 5.269 125.097 119.800 0.046 0.000 2.523 211 Q HA 0.565 4.905 4.340 0.000 0.000 0.251 211 Q C -0.508 175.602 176.000 0.183 0.000 1.033 211 Q CA 0.013 55.860 55.803 0.074 0.000 0.746 211 Q CB 1.715 30.459 28.738 0.009 0.000 1.189 211 Q HN 0.609 nan 8.270 nan 0.000 0.508 212 L N -0.838 120.496 121.223 0.186 0.000 3.136 212 L HA 0.845 5.185 4.340 0.000 0.000 0.225 212 L C 0.578 177.621 176.870 0.288 0.000 2.010 212 L CA -0.620 54.356 54.840 0.226 0.000 2.244 212 L CB 0.224 42.299 42.059 0.028 0.000 2.217 212 L HN 0.670 nan 8.230 nan 0.000 0.579 213 G N -0.927 108.057 108.800 0.306 0.000 2.728 213 G HA2 -0.261 3.699 3.960 0.000 0.000 0.294 213 G HA3 -0.261 3.699 3.960 0.000 0.000 0.294 213 G C 0.255 175.365 174.900 0.350 0.000 1.342 213 G CA 0.392 45.699 45.100 0.345 0.000 0.866 213 G HN 0.862 nan 8.290 nan 0.000 0.534 214 H N -0.382 118.745 119.070 0.095 0.000 2.422 214 H HA -0.076 4.480 4.556 0.000 0.000 0.298 214 H C 2.375 177.584 175.328 -0.198 0.000 1.098 214 H CA 2.387 58.361 56.048 -0.124 0.000 1.315 214 H CB -0.069 29.485 29.762 -0.347 0.000 1.382 214 H HN 0.408 nan 8.280 nan 0.000 0.523 215 F N 0.656 120.662 119.950 0.094 0.000 2.661 215 F HA 0.023 4.550 4.527 0.000 0.000 0.298 215 F C 1.203 176.943 175.800 -0.101 0.000 1.137 215 F CA 0.021 58.049 58.000 0.046 0.000 1.454 215 F CB -0.228 38.977 39.000 0.342 0.000 1.103 215 F HN -0.153 nan 8.300 nan 0.000 0.577 216 V N 1.894 121.737 119.914 -0.119 0.000 2.493 216 V HA -0.107 4.013 4.120 0.000 0.000 0.292 216 V C 1.428 177.358 176.094 -0.273 0.000 1.016 216 V CA 0.284 62.387 62.300 -0.328 0.000 1.097 216 V CB 0.982 32.636 31.823 -0.281 0.000 0.947 216 V HN 0.256 nan 8.190 nan 0.000 0.479 217 K N 5.452 125.764 120.400 -0.148 0.000 2.168 217 K HA 0.156 4.476 4.320 0.000 0.000 0.201 217 K C 0.746 177.276 176.600 -0.116 0.000 1.049 217 K CA 0.476 56.695 56.287 -0.113 0.000 0.974 217 K CB 0.369 32.860 32.500 -0.015 0.000 0.792 217 K HN 0.826 nan 8.250 nan 0.000 0.463 218 R N -0.177 120.291 120.500 -0.052 0.000 2.709 218 R HA 0.241 4.581 4.340 0.000 0.000 0.270 218 R C -1.251 175.098 176.300 0.082 0.000 1.038 218 R CA -0.866 55.231 56.100 -0.005 0.000 0.872 218 R CB 0.459 30.779 30.300 0.033 0.000 1.259 218 R HN -0.164 nan 8.270 nan 0.000 0.473 219 I N 1.923 122.569 120.570 0.126 0.000 2.416 219 I HA 0.207 4.377 4.170 0.000 0.000 0.288 219 I C 0.593 176.892 176.117 0.303 0.000 1.051 219 I CA -0.402 61.022 61.300 0.206 0.000 1.375 219 I CB 0.893 38.969 38.000 0.128 0.000 1.407 219 I HN 0.623 nan 8.210 nan 0.000 0.516 220 K N 4.060 124.655 120.400 0.326 0.000 2.412 220 K HA 0.305 4.625 4.320 0.000 0.000 0.281 220 K C 0.986 177.769 176.600 0.305 0.000 1.027 220 K CA 0.893 57.349 56.287 0.283 0.000 0.989 220 K CB 0.383 33.047 32.500 0.275 0.000 0.935 220 K HN 0.921 nan 8.250 nan 0.000 0.475 221 G N 2.580 111.460 108.800 0.133 0.000 2.176 221 G HA2 -0.244 3.716 3.960 0.000 0.000 0.232 221 G HA3 -0.244 3.716 3.960 0.000 0.000 0.232 221 G C -0.872 173.803 174.900 -0.376 0.000 0.986 221 G CA -0.085 44.954 45.100 -0.101 0.000 0.643 221 G HN 0.550 nan 8.290 nan 0.000 0.522 222 Y N 1.132 121.475 120.300 0.073 0.000 2.499 222 Y HA 0.633 5.183 4.550 0.000 0.000 0.347 222 Y C 0.989 176.924 175.900 0.058 0.000 0.987 222 Y CA -0.411 57.730 58.100 0.070 0.000 1.044 222 Y CB 1.777 40.288 38.460 0.086 0.000 1.245 222 Y HN 0.402 nan 8.280 nan 0.000 0.461 223 S N 0.967 116.770 115.700 0.172 0.000 2.572 223 S HA 0.001 4.471 4.470 0.000 0.000 0.267 223 S C 0.918 175.597 174.600 0.132 0.000 1.361 223 S CA -0.436 57.836 58.200 0.121 0.000 1.009 223 S CB 0.480 63.741 63.200 0.102 0.000 0.888 223 S HN 0.655 nan 8.310 nan 0.000 0.553 224 L N 1.669 122.941 121.223 0.082 0.000 2.083 224 L HA 0.008 4.348 4.340 0.000 0.000 0.209 224 L C 2.865 179.767 176.870 0.053 0.000 1.083 224 L CA 2.284 57.157 54.840 0.055 0.000 0.752 224 L CB -1.676 40.397 42.059 0.024 0.000 0.899 224 L HN 0.981 nan 8.230 nan 0.000 0.433 225 A N -0.857 122.006 122.820 0.072 0.000 1.877 225 A HA -0.219 4.101 4.320 0.000 0.000 0.216 225 A C 2.034 179.715 177.584 0.161 0.000 1.186 225 A CA 1.985 54.075 52.037 0.087 0.000 0.620 225 A CB -0.648 18.425 19.000 0.122 0.000 0.822 225 A HN 0.400 nan 8.150 nan 0.000 0.443 226 D N -0.825 119.692 120.400 0.195 0.000 2.117 226 D HA -0.081 4.559 4.640 0.000 0.000 0.198 226 D C 2.275 178.665 176.300 0.151 0.000 0.982 226 D CA 1.429 55.563 54.000 0.224 0.000 0.828 226 D CB -0.398 40.564 40.800 0.271 0.000 0.967 226 D HN 0.378 nan 8.370 nan 0.000 0.464 227 S N 0.083 115.865 115.700 0.136 0.000 2.359 227 S HA -0.253 4.217 4.470 0.000 0.000 0.224 227 S C 1.914 176.561 174.600 0.079 0.000 1.035 227 S CA 1.520 59.772 58.200 0.087 0.000 1.018 227 S CB -0.128 63.131 63.200 0.098 0.000 0.876 227 S HN 0.206 nan 8.310 nan 0.000 0.448 228 Q N -0.576 119.242 119.800 0.029 0.000 2.061 228 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 228 Q C 2.242 178.252 176.000 0.016 0.000 0.984 228 Q CA 1.892 57.683 55.803 -0.020 0.000 0.846 228 Q CB -0.236 28.416 28.738 -0.143 0.000 0.902 228 Q HN 0.672 nan 8.270 nan 0.000 0.421 229 H N -0.006 119.109 119.070 0.075 0.000 2.321 229 H HA -0.088 4.468 4.556 0.000 0.000 0.300 229 H C 2.180 177.537 175.328 0.048 0.000 1.087 229 H CA 1.248 57.331 56.048 0.057 0.000 1.319 229 H CB -0.155 29.630 29.762 0.038 0.000 1.379 229 H HN 0.241 nan 8.280 nan 0.000 0.501 230 L N -0.409 120.903 121.223 0.150 0.000 2.046 230 L HA -0.180 4.160 4.340 0.000 0.000 0.208 230 L C 2.551 179.466 176.870 0.076 0.000 1.077 230 L CA 1.016 55.888 54.840 0.053 0.000 0.747 230 L CB -0.534 41.480 42.059 -0.075 0.000 0.896 230 L HN 0.112 nan 8.230 nan 0.000 0.432 231 F N 0.928 120.867 119.950 -0.017 0.000 2.102 231 F HA -0.234 4.293 4.527 0.000 0.000 0.298 231 F C 2.469 178.268 175.800 -0.002 0.000 1.105 231 F CA 1.351 59.343 58.000 -0.014 0.000 1.239 231 F CB -0.202 38.785 39.000 -0.023 0.000 0.991 231 F HN -0.006 nan 8.300 nan 0.000 0.474 232 A N -0.102 122.812 122.820 0.156 0.000 1.908 232 A HA -0.144 4.176 4.320 0.000 0.000 0.218 232 A C 2.297 179.853 177.584 -0.046 0.000 1.181 232 A CA 2.017 54.085 52.037 0.051 0.000 0.627 232 A CB -1.407 17.652 19.000 0.099 0.000 0.818 232 A HN 0.291 nan 8.150 nan 0.000 0.445 233 V N 0.125 120.041 119.914 0.003 0.000 2.233 233 V HA -0.287 3.833 4.120 0.000 0.000 0.247 233 V C 2.600 178.713 176.094 0.030 0.000 1.050 233 V CA 2.173 64.487 62.300 0.023 0.000 1.010 233 V CB -0.829 31.025 31.823 0.052 0.000 0.637 233 V HN 0.580 nan 8.190 nan 0.000 0.444 234 L N -0.558 120.629 121.223 -0.061 0.000 2.027 234 L HA -0.200 4.140 4.340 0.000 0.000 0.206 234 L C 2.648 179.413 176.870 -0.174 0.000 1.074 234 L CA 1.769 56.560 54.840 -0.080 0.000 0.745 234 L CB -0.655 41.336 42.059 -0.114 0.000 0.898 234 L HN 0.354 nan 8.230 nan 0.000 0.433 235 Q N 0.651 120.194 119.800 -0.428 0.000 2.124 235 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 235 Q C 2.087 177.889 176.000 -0.330 0.000 0.977 235 Q CA 1.850 57.350 55.803 -0.505 0.000 0.850 235 Q CB -0.558 27.605 28.738 -0.958 0.000 0.901 235 Q HN 0.394 nan 8.270 nan 0.000 0.429 236 G N -0.511 108.134 108.800 -0.258 0.000 2.450 236 G HA2 -0.270 3.690 3.960 0.000 0.000 0.220 236 G HA3 -0.270 3.690 3.960 0.000 0.000 0.220 236 G C 1.260 175.971 174.900 -0.315 0.000 1.130 236 G CA 0.975 45.922 45.100 -0.256 0.000 0.760 236 G HN 0.452 nan 8.290 nan 0.000 0.557 237 H N -0.372 118.589 119.070 -0.182 0.000 2.436 237 H HA 0.046 4.602 4.556 0.000 0.000 0.294 237 H C 2.794 178.016 175.328 -0.178 0.000 1.048 237 H CA 1.010 56.967 56.048 -0.151 0.000 1.353 237 H CB 0.039 29.729 29.762 -0.121 0.000 1.414 237 H HN 0.206 nan 8.280 nan 0.000 0.536 238 V N 0.961 120.797 119.914 -0.130 0.000 2.295 238 V HA -0.217 3.903 4.120 0.000 0.000 0.246 238 V C 2.578 178.442 176.094 -0.383 0.000 1.049 238 V CA 2.376 64.544 62.300 -0.218 0.000 1.024 238 V CB -0.669 30.997 31.823 -0.263 0.000 0.648 238 V HN 0.587 nan 8.190 nan 0.000 0.447 239 T N -2.327 111.920 114.554 -0.513 0.000 3.107 239 T HA 0.063 4.413 4.350 0.000 0.000 0.249 239 T C 0.941 175.433 174.700 -0.345 0.000 1.096 239 T CA -0.274 61.419 62.100 -0.679 0.000 1.012 239 T CB -0.254 68.069 68.868 -0.908 0.000 0.977 239 T HN 0.334 nan 8.240 nan 0.000 0.527 240 R N 0.899 121.250 120.500 -0.248 0.000 2.566 240 R HA 0.114 4.454 4.340 0.000 0.000 0.273 240 R C 1.194 177.434 176.300 -0.099 0.000 0.981 240 R CA -0.109 55.895 56.100 -0.161 0.000 1.091 240 R CB 0.137 30.348 30.300 -0.149 0.000 0.924 240 R HN 0.340 nan 8.270 nan 0.000 0.411 241 L N 3.368 124.555 121.223 -0.060 0.000 2.042 241 L HA -0.233 4.107 4.340 0.000 0.000 0.210 241 L C 1.803 178.676 176.870 0.005 0.000 1.076 241 L CA 1.521 56.352 54.840 -0.015 0.000 0.749 241 L CB -0.230 41.825 42.059 -0.006 0.000 0.893 241 L HN 0.710 nan 8.230 nan 0.000 0.432 242 E N -0.050 120.147 120.200 -0.004 0.000 2.267 242 E HA -0.163 4.187 4.350 0.000 0.000 0.197 242 E C 1.258 177.873 176.600 0.025 0.000 0.998 242 E CA 0.743 57.150 56.400 0.012 0.000 0.830 242 E CB -0.167 29.537 29.700 0.006 0.000 0.751 242 E HN 0.401 nan 8.360 nan 0.000 0.491 243 N N 0.194 118.900 118.700 0.011 0.000 2.268 243 N HA 0.017 4.757 4.740 0.000 0.000 0.204 243 N C -0.300 175.246 175.510 0.060 0.000 1.124 243 N CA 0.407 53.472 53.050 0.024 0.000 0.838 243 N CB 0.595 39.078 38.487 -0.006 0.000 0.994 243 N HN 0.188 nan 8.380 nan 0.000 0.489 244 T N -3.333 111.275 114.554 0.089 0.000 2.916 244 T HA 0.648 4.998 4.350 0.000 0.000 0.292 244 T C -0.561 174.263 174.700 0.207 0.000 1.064 244 T CA -0.856 61.351 62.100 0.178 0.000 1.011 244 T CB 2.452 71.439 68.868 0.198 0.000 1.152 244 T HN -0.210 nan 8.240 nan 0.000 0.510 245 V N 0.691 120.788 119.914 0.305 0.000 2.760 245 V HA 0.760 4.880 4.120 0.000 0.000 0.309 245 V C -1.039 175.280 176.094 0.375 0.000 1.077 245 V CA -1.024 61.457 62.300 0.303 0.000 0.910 245 V CB 2.025 34.048 31.823 0.334 0.000 1.008 245 V HN 1.137 nan 8.190 nan 0.000 0.424 246 R N 6.290 126.940 120.500 0.251 0.000 2.387 246 R HA 0.433 4.773 4.340 0.000 0.000 0.314 246 R C -1.499 174.900 176.300 0.166 0.000 0.958 246 R CA -0.622 55.600 56.100 0.203 0.000 0.846 246 R CB 1.231 31.581 30.300 0.083 0.000 1.147 246 R HN 0.818 nan 8.270 nan 0.000 0.447 247 W N 6.598 127.871 121.300 -0.044 0.000 2.475 247 W HA 0.373 5.033 4.660 0.000 0.000 0.317 247 W C -1.099 175.230 176.519 -0.316 0.000 1.046 247 W CA -1.058 56.081 57.345 -0.343 0.000 1.215 247 W CB 1.398 30.518 29.460 -0.567 0.000 1.335 247 W HN 0.532 nan 8.180 nan 0.000 0.471 248 R N 5.150 125.156 120.500 -0.824 0.000 2.221 248 R HA 0.202 4.542 4.340 0.000 0.000 0.327 248 R C -0.992 174.937 176.300 -0.620 0.000 1.033 248 R CA -0.325 55.459 56.100 -0.527 0.000 0.887 248 R CB 0.593 30.657 30.300 -0.394 0.000 1.057 248 R HN 0.437 nan 8.270 nan 0.000 0.455 249 W N 3.013 124.242 121.300 -0.118 0.000 2.261 249 W HA 0.247 4.907 4.660 0.000 0.000 0.323 249 W C 0.148 176.676 176.519 0.015 0.000 1.243 249 W CA -0.165 57.244 57.345 0.105 0.000 1.210 249 W CB 0.969 30.542 29.460 0.188 0.000 1.149 249 W HN 0.433 nan 8.180 nan 0.000 0.562 250 E N 1.349 121.759 120.200 0.351 0.000 2.288 250 E HA 0.568 4.918 4.350 0.000 0.000 0.268 250 E C -0.629 176.125 176.600 0.256 0.000 0.885 250 E CA -1.185 55.342 56.400 0.212 0.000 0.767 250 E CB 1.793 31.563 29.700 0.116 0.000 1.220 250 E HN 0.474 nan 8.360 nan 0.000 0.427 251 A N 1.053 123.966 122.820 0.156 0.000 2.565 251 A HA 0.375 4.695 4.320 0.000 0.000 0.237 251 A C 1.213 178.880 177.584 0.139 0.000 1.053 251 A CA 1.144 53.256 52.037 0.124 0.000 0.755 251 A CB -0.614 18.425 19.000 0.065 0.000 0.980 251 A HN 0.903 nan 8.150 nan 0.000 0.506 252 G N 1.935 110.816 108.800 0.135 0.000 2.195 252 G HA2 -0.192 3.768 3.960 0.000 0.000 0.246 252 G HA3 -0.192 3.768 3.960 0.000 0.000 0.246 252 G C -0.044 174.979 174.900 0.205 0.000 0.984 252 G CA 0.308 45.479 45.100 0.117 0.000 0.633 252 G HN 0.845 nan 8.290 nan 0.000 0.525 253 D N 0.250 120.859 120.400 0.348 0.000 2.382 253 D HA 0.507 5.147 4.640 0.000 0.000 0.245 253 D C 0.324 176.920 176.300 0.493 0.000 1.120 253 D CA 0.263 54.546 54.000 0.472 0.000 0.890 253 D CB 1.811 43.060 40.800 0.750 0.000 1.201 253 D HN 0.207 nan 8.370 nan 0.000 0.433 254 V N 1.278 121.430 119.914 0.396 0.000 2.588 254 V HA 0.671 4.791 4.120 0.000 0.000 0.304 254 V C -0.062 176.223 176.094 0.317 0.000 1.042 254 V CA -0.869 61.656 62.300 0.374 0.000 0.877 254 V CB 1.727 33.657 31.823 0.177 0.000 0.996 254 V HN 0.674 nan 8.190 nan 0.000 0.425 255 A N 5.923 128.961 122.820 0.364 0.000 2.337 255 A HA 0.956 5.276 4.320 0.000 0.000 0.329 255 A C -0.838 176.825 177.584 0.131 0.000 1.146 255 A CA -0.578 51.484 52.037 0.042 0.000 0.800 255 A CB 0.947 20.003 19.000 0.094 0.000 1.220 255 A HN 0.761 nan 8.150 nan 0.000 0.472 256 I N 1.363 121.886 120.570 -0.077 0.000 2.466 256 I HA 0.512 4.682 4.170 0.000 0.000 0.289 256 I C -0.957 175.105 176.117 -0.092 0.000 1.026 256 I CA -0.349 60.919 61.300 -0.054 0.000 1.078 256 I CB 1.668 39.691 38.000 0.038 0.000 1.249 256 I HN 0.941 nan 8.210 nan 0.000 0.429 257 W N 4.314 125.507 121.300 -0.178 0.000 2.864 257 W HA 0.580 5.240 4.660 0.000 0.000 0.343 257 W C -1.009 175.495 176.519 -0.025 0.000 1.109 257 W CA -0.930 56.301 57.345 -0.191 0.000 1.192 257 W CB 0.630 29.992 29.460 -0.163 0.000 1.426 257 W HN 0.281 nan 8.180 nan 0.000 0.529 258 D N 2.151 122.681 120.400 0.218 0.000 2.393 258 D HA 0.025 4.665 4.640 0.000 0.000 0.232 258 D C 0.585 177.088 176.300 0.338 0.000 1.192 258 D CA 0.088 54.199 54.000 0.184 0.000 0.882 258 D CB 0.480 41.386 40.800 0.176 0.000 1.038 258 D HN 0.624 nan 8.370 nan 0.000 0.499 259 N N 2.972 121.861 118.700 0.315 0.000 2.520 259 N HA -0.083 4.657 4.740 0.000 0.000 0.185 259 N C 1.231 176.960 175.510 0.366 0.000 1.068 259 N CA 0.788 54.105 53.050 0.445 0.000 0.911 259 N CB 0.207 38.920 38.487 0.377 0.000 0.961 259 N HN 0.332 nan 8.380 nan 0.000 0.446 260 R N -1.023 119.629 120.500 0.255 0.000 2.275 260 R HA 0.200 4.540 4.340 0.000 0.000 0.199 260 R C 0.436 176.865 176.300 0.216 0.000 0.989 260 R CA 0.915 57.129 56.100 0.189 0.000 1.016 260 R CB 0.364 30.631 30.300 -0.055 0.000 0.918 260 R HN 0.133 nan 8.270 nan 0.000 0.473 261 A N 0.910 123.882 122.820 0.254 0.000 2.543 261 A HA 0.171 4.491 4.320 0.000 0.000 0.279 261 A C -0.032 177.678 177.584 0.211 0.000 0.917 261 A CA -0.379 51.785 52.037 0.211 0.000 1.036 261 A CB 0.425 19.545 19.000 0.199 0.000 1.227 261 A HN 0.183 nan 8.150 nan 0.000 0.503 262 T N -3.240 111.475 114.554 0.270 0.000 2.841 262 T HA 0.743 5.093 4.350 0.000 0.000 0.296 262 T C -0.787 174.083 174.700 0.284 0.000 1.166 262 T CA -0.630 61.651 62.100 0.302 0.000 1.007 262 T CB 1.700 70.828 68.868 0.433 0.000 1.253 262 T HN 0.207 nan 8.240 nan 0.000 0.511 263 Q N 0.136 120.103 119.800 0.279 0.000 2.496 263 Q HA 0.557 4.897 4.340 0.000 0.000 0.286 263 Q C -0.929 175.244 176.000 0.288 0.000 1.103 263 Q CA -1.116 54.831 55.803 0.241 0.000 0.813 263 Q CB 2.168 31.059 28.738 0.254 0.000 1.444 263 Q HN 0.934 nan 8.270 nan 0.000 0.443 264 H N -1.179 117.803 119.070 -0.146 0.000 2.966 264 H HA 0.546 5.102 4.556 0.000 0.000 0.330 264 H C -1.882 173.066 175.328 -0.633 0.000 1.292 264 H CA -0.757 54.975 56.048 -0.527 0.000 1.127 264 H CB 1.513 30.512 29.762 -1.270 0.000 1.863 264 H HN 0.710 nan 8.280 nan 0.000 0.543 265 Y N 0.530 120.269 120.300 -0.936 0.000 2.399 265 Y HA 0.546 5.096 4.550 0.000 0.000 0.327 265 Y C -1.654 173.917 175.900 -0.548 0.000 1.111 265 Y CA -0.505 57.055 58.100 -0.900 0.000 1.047 265 Y CB 1.696 39.137 38.460 -1.699 0.000 1.259 265 Y HN 1.027 nan 8.280 nan 0.000 0.434 266 A N 5.571 128.242 122.820 -0.249 0.000 2.252 266 A HA 0.635 4.955 4.320 0.000 0.000 0.309 266 A C -1.047 176.551 177.584 0.024 0.000 1.285 266 A CA -0.605 51.401 52.037 -0.052 0.000 0.900 266 A CB 0.160 19.143 19.000 -0.028 0.000 1.157 266 A HN 0.564 nan 8.150 nan 0.000 0.536 267 V N 3.125 123.157 119.914 0.196 0.000 2.479 267 V HA 0.047 4.167 4.120 0.000 0.000 0.281 267 V C 0.375 176.608 176.094 0.232 0.000 1.031 267 V CA 0.173 62.627 62.300 0.256 0.000 1.038 267 V CB 0.968 32.907 31.823 0.194 0.000 0.981 267 V HN 0.880 nan 8.190 nan 0.000 0.478 268 D N 4.018 124.485 120.400 0.113 0.000 2.781 268 D HA 0.152 4.792 4.640 0.000 0.000 0.254 268 D C 0.453 176.699 176.300 -0.090 0.000 1.213 268 D CA -0.467 53.511 54.000 -0.037 0.000 0.994 268 D CB 0.317 41.034 40.800 -0.138 0.000 1.019 268 D HN 0.718 nan 8.370 nan 0.000 0.514 269 D N 0.014 120.437 120.400 0.038 0.000 2.479 269 D HA -0.042 4.598 4.640 0.000 0.000 0.218 269 D C 0.709 177.043 176.300 0.057 0.000 1.177 269 D CA -0.260 53.758 54.000 0.030 0.000 0.830 269 D CB -0.940 39.911 40.800 0.086 0.000 1.014 269 D HN 0.527 nan 8.370 nan 0.000 0.503 270 Y N -1.665 118.640 120.300 0.009 0.000 2.467 270 Y HA 0.543 5.093 4.550 0.000 0.000 0.250 270 Y C 1.435 177.336 175.900 0.002 0.000 1.155 270 Y CA -0.539 57.566 58.100 0.008 0.000 1.249 270 Y CB 0.194 38.663 38.460 0.014 0.000 1.146 270 Y HN 0.042 nan 8.280 nan 0.000 0.524 271 G N 1.847 110.489 108.800 -0.264 0.000 2.591 271 G HA2 -0.438 3.522 3.960 0.000 0.000 0.298 271 G HA3 -0.438 3.522 3.960 0.000 0.000 0.298 271 G C 0.959 175.797 174.900 -0.103 0.000 1.195 271 G CA 1.371 46.376 45.100 -0.157 0.000 0.989 271 G HN 0.859 nan 8.290 nan 0.000 0.551 272 T N -0.795 113.757 114.554 -0.003 0.000 3.122 272 T HA 0.397 4.747 4.350 0.000 0.000 0.250 272 T C 0.935 175.693 174.700 0.096 0.000 1.067 272 T CA 1.104 63.223 62.100 0.032 0.000 0.966 272 T CB 0.113 68.989 68.868 0.015 0.000 1.002 272 T HN 0.707 nan 8.240 nan 0.000 0.542 273 Q N 2.790 122.686 119.800 0.159 0.000 2.274 273 Q HA 0.196 4.536 4.340 0.000 0.000 0.280 273 Q C -2.482 173.623 176.000 0.175 0.000 1.047 273 Q CA -1.539 54.358 55.803 0.157 0.000 0.907 273 Q CB 0.154 28.994 28.738 0.169 0.000 1.171 273 Q HN 0.268 nan 8.270 nan 0.000 0.381 274 P HA 0.038 nan 4.420 nan 0.000 0.268 274 P C -0.981 176.308 177.300 -0.019 0.000 1.204 274 P CA 0.181 63.311 63.100 0.050 0.000 0.768 274 P CB 0.559 32.273 31.700 0.023 0.000 0.842 275 R N 3.621 124.095 120.500 -0.044 0.000 2.502 275 R HA 0.574 4.914 4.340 0.000 0.000 0.298 275 R C -1.453 174.777 176.300 -0.117 0.000 1.018 275 R CA -0.489 55.505 56.100 -0.177 0.000 0.899 275 R CB 0.774 30.818 30.300 -0.425 0.000 1.181 275 R HN 0.441 nan 8.270 nan 0.000 0.444 276 I N 5.798 126.291 120.570 -0.127 0.000 2.478 276 I HA 0.371 4.541 4.170 0.000 0.000 0.287 276 I C -0.472 175.564 176.117 -0.134 0.000 1.042 276 I CA -1.079 60.164 61.300 -0.094 0.000 1.067 276 I CB 2.080 40.050 38.000 -0.050 0.000 1.233 276 I HN 0.365 nan 8.210 nan 0.000 0.431 277 V N 2.877 122.713 119.914 -0.130 0.000 2.962 277 V HA 0.707 4.827 4.120 0.000 0.000 0.313 277 V C -0.699 175.361 176.094 -0.056 0.000 1.099 277 V CA -0.844 61.364 62.300 -0.153 0.000 0.971 277 V CB 2.286 33.948 31.823 -0.269 0.000 1.028 277 V HN 0.730 nan 8.190 nan 0.000 0.430 278 R N 1.519 122.004 120.500 -0.025 0.000 2.621 278 R HA 0.712 5.052 4.340 0.000 0.000 0.292 278 R C -0.878 175.452 176.300 0.051 0.000 0.969 278 R CA -0.739 55.372 56.100 0.019 0.000 0.887 278 R CB 2.672 32.982 30.300 0.017 0.000 1.180 278 R HN 0.899 nan 8.270 nan 0.000 0.450 279 R N 2.295 122.834 120.500 0.065 0.000 2.561 279 R HA 0.490 4.830 4.340 0.000 0.000 0.297 279 R C -1.468 174.865 176.300 0.056 0.000 0.969 279 R CA -0.571 55.575 56.100 0.077 0.000 0.879 279 R CB 1.746 32.114 30.300 0.113 0.000 1.178 279 R HN 0.336 nan 8.270 nan 0.000 0.445 280 V N 3.165 123.092 119.914 0.021 0.000 2.495 280 V HA 0.437 4.557 4.120 0.000 0.000 0.298 280 V C -0.281 175.766 176.094 -0.079 0.000 1.031 280 V CA -0.640 61.657 62.300 -0.004 0.000 0.871 280 V CB 2.023 33.840 31.823 -0.011 0.000 0.988 280 V HN 0.824 nan 8.190 nan 0.000 0.432 281 T N 6.142 120.654 114.554 -0.070 0.000 2.824 281 T HA 0.675 5.025 4.350 0.000 0.000 0.280 281 T C -0.406 174.206 174.700 -0.146 0.000 0.995 281 T CA -0.315 61.722 62.100 -0.106 0.000 1.009 281 T CB 0.978 69.828 68.868 -0.029 0.000 0.955 281 T HN 0.365 nan 8.240 nan 0.000 0.452 282 L N 2.306 123.425 121.223 -0.174 0.000 2.317 282 L HA 0.684 5.024 4.340 0.000 0.000 0.281 282 L C 0.706 177.485 176.870 -0.151 0.000 1.024 282 L CA -1.310 53.418 54.840 -0.187 0.000 0.810 282 L CB 1.239 43.174 42.059 -0.207 0.000 1.240 282 L HN 0.670 nan 8.230 nan 0.000 0.427 283 A N 1.998 124.726 122.820 -0.152 0.000 2.511 283 A HA 0.541 4.861 4.320 0.000 0.000 0.242 283 A C 0.502 178.001 177.584 -0.141 0.000 1.069 283 A CA 0.465 52.424 52.037 -0.130 0.000 0.763 283 A CB 0.146 19.073 19.000 -0.121 0.000 1.001 283 A HN 0.849 nan 8.150 nan 0.000 0.498 284 G N 1.160 109.867 108.800 -0.156 0.000 2.887 284 G HA2 0.608 4.568 3.960 0.000 0.000 0.277 284 G HA3 0.608 4.568 3.960 0.000 0.000 0.277 284 G C -0.769 174.000 174.900 -0.217 0.000 1.346 284 G CA -0.604 44.372 45.100 -0.206 0.000 1.058 284 G HN 0.711 nan 8.290 nan 0.000 0.535 285 E N -1.262 118.782 120.200 -0.260 0.000 2.243 285 E HA 0.496 4.846 4.350 0.000 0.000 0.260 285 E C -0.369 176.085 176.600 -0.244 0.000 0.985 285 E CA -0.754 55.520 56.400 -0.211 0.000 0.858 285 E CB 1.789 31.378 29.700 -0.185 0.000 1.210 285 E HN 0.199 nan 8.360 nan 0.000 0.411 286 V N 2.983 122.806 119.914 -0.151 0.000 2.529 286 V HA 0.132 4.252 4.120 0.000 0.000 0.292 286 V C -2.059 173.969 176.094 -0.111 0.000 1.028 286 V CA -1.253 60.984 62.300 -0.105 0.000 1.074 286 V CB 0.110 31.913 31.823 -0.034 0.000 0.958 286 V HN 0.556 nan 8.190 nan 0.000 0.481 287 P HA 0.150 nan 4.420 nan 0.000 0.268 287 P C -0.738 176.547 177.300 -0.026 0.000 1.205 287 P CA 0.048 63.096 63.100 -0.087 0.000 0.771 287 P CB 0.502 32.192 31.700 -0.017 0.000 0.858 288 V N 3.144 123.031 119.914 -0.045 0.000 2.459 288 V HA 0.574 4.694 4.120 0.000 0.000 0.295 288 V C 0.997 177.075 176.094 -0.028 0.000 1.029 288 V CA -0.442 61.852 62.300 -0.009 0.000 0.874 288 V CB 1.360 33.176 31.823 -0.012 0.000 0.985 288 V HN 0.723 nan 8.190 nan 0.000 0.438 289 G N 2.314 111.116 108.800 0.002 0.000 2.588 289 G HA2 0.371 4.331 3.960 0.000 0.000 0.278 289 G HA3 0.371 4.331 3.960 0.000 0.000 0.278 289 G C 1.025 175.930 174.900 0.009 0.000 1.307 289 G CA -0.287 44.799 45.100 -0.023 0.000 1.016 289 G HN 0.497 nan 8.290 nan 0.000 0.503 290 V N 0.797 120.715 119.914 0.007 0.000 2.515 290 V HA -0.103 4.017 4.120 0.000 0.000 0.250 290 V C 2.287 178.411 176.094 0.050 0.000 1.058 290 V CA 2.302 64.611 62.300 0.015 0.000 1.064 290 V CB -0.436 31.399 31.823 0.021 0.000 0.675 290 V HN 0.859 nan 8.190 nan 0.000 0.461 291 D N -0.609 119.843 120.400 0.086 0.000 2.339 291 D HA 0.190 4.830 4.640 0.000 0.000 0.217 291 D C 1.530 177.882 176.300 0.086 0.000 1.050 291 D CA 0.888 54.942 54.000 0.091 0.000 0.856 291 D CB 0.369 41.240 40.800 0.118 0.000 0.922 291 D HN 0.432 nan 8.370 nan 0.000 0.518 292 G N -0.100 108.750 108.800 0.083 0.000 2.176 292 G HA2 -0.279 3.681 3.960 0.000 0.000 0.232 292 G HA3 -0.279 3.681 3.960 0.000 0.000 0.232 292 G C 0.124 175.085 174.900 0.101 0.000 0.986 292 G CA -0.114 45.029 45.100 0.071 0.000 0.643 292 G HN 0.433 nan 8.290 nan 0.000 0.522 293 Q N 0.014 119.914 119.800 0.167 0.000 2.392 293 Q HA 0.556 4.896 4.340 0.000 0.000 0.262 293 Q C 0.483 176.649 176.000 0.277 0.000 1.003 293 Q CA 0.196 56.142 55.803 0.238 0.000 0.888 293 Q CB 0.869 29.838 28.738 0.385 0.000 1.260 293 Q HN 0.489 nan 8.270 nan 0.000 0.435 294 L N 0.978 122.353 121.223 0.252 0.000 2.334 294 L HA 0.352 4.692 4.340 0.000 0.000 0.275 294 L C 0.285 177.366 176.870 0.351 0.000 1.036 294 L CA -0.748 54.223 54.840 0.217 0.000 0.807 294 L CB 1.642 43.770 42.059 0.114 0.000 1.231 294 L HN 0.594 nan 8.230 nan 0.000 0.438 295 S N 1.563 117.419 115.700 0.261 0.000 2.576 295 S HA 0.305 4.775 4.470 0.000 0.000 0.272 295 S C -0.146 174.543 174.600 0.147 0.000 1.352 295 S CA -0.396 57.952 58.200 0.247 0.000 1.021 295 S CB 0.392 63.658 63.200 0.109 0.000 0.887 295 S HN 0.671 nan 8.310 nan 0.000 0.542 296 R N -0.221 120.340 120.500 0.102 0.000 2.535 296 R HA 0.392 4.732 4.340 0.000 0.000 0.274 296 R C -1.537 174.781 176.300 0.029 0.000 1.090 296 R CA -0.665 55.467 56.100 0.052 0.000 0.930 296 R CB 0.469 30.801 30.300 0.053 0.000 1.223 296 R HN 0.420 nan 8.270 nan 0.000 0.441 297 T N 2.357 116.936 114.554 0.042 0.000 2.870 297 T HA 0.090 4.440 4.350 0.000 0.000 0.300 297 T C 1.147 175.886 174.700 0.066 0.000 0.989 297 T CA 0.554 62.702 62.100 0.079 0.000 1.139 297 T CB 1.090 70.039 68.868 0.136 0.000 0.920 297 T HN 0.735 nan 8.240 nan 0.000 0.537 298 T N 1.169 115.766 114.554 0.072 0.000 2.985 298 T HA 0.311 4.661 4.350 0.000 0.000 0.254 298 T C 0.623 175.345 174.700 0.037 0.000 1.021 298 T CA -0.316 61.813 62.100 0.049 0.000 0.957 298 T CB 0.526 69.425 68.868 0.051 0.000 1.047 298 T HN 0.368 nan 8.240 nan 0.000 0.511 299 R N 1.136 121.662 120.500 0.044 0.000 2.522 299 R HA 0.494 4.834 4.340 0.000 0.000 0.283 299 R C -0.964 175.301 176.300 -0.059 0.000 1.074 299 R CA -0.648 55.453 56.100 0.002 0.000 0.925 299 R CB 1.918 32.225 30.300 0.012 0.000 1.205 299 R HN 0.225 nan 8.270 nan 0.000 0.436 300 K N 0.000 120.327 120.400 -0.121 0.000 2.780 300 K HA 0.000 4.320 4.320 0.000 0.000 0.191 300 K CA 0.000 56.133 56.287 -0.257 0.000 0.838 300 K CB 0.000 32.261 32.500 -0.399 0.000 1.064 300 K HN 0.000 nan 8.250 nan 0.000 0.543