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 3n3g_1_B DATA FIRST_RESID 1 DATA SEQUENCE LPDSVDWREK GCVTEVKYQG ScGACWAFSA VGALEAQLKL KTGKLVSLSA DATA SEQUENCE QNLVDcSTEK YGNKGcNGGF MTTAFQYIID NKGIDSDASY PYKAMDQKcQ DATA SEQUENCE YDSKYRAATC SKYTELPYGR EDVLKEAVAN KGPVSVGVDA RHPSFFLYRS DATA SEQUENCE GVYYEPScTQ NVNHGVLVVG YGDLNGKEYW LVKNSWGHNF GEEGYIRMAR DATA SEQUENCE NKGNHcGIAS FPSYPEI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.903 176.870 0.056 0.000 1.165 1 L CA 0.000 54.870 54.840 0.050 0.000 0.813 1 L CB 0.000 42.097 42.059 0.064 0.000 0.961 2 P HA 0.107 nan 4.420 nan 0.000 0.267 2 P C -0.352 177.008 177.300 0.101 0.000 1.200 2 P CA -0.136 62.984 63.100 0.035 0.000 0.772 2 P CB 0.724 32.404 31.700 -0.034 0.000 0.855 3 D N -0.555 119.867 120.400 0.037 0.000 2.224 3 D HA -0.043 4.593 4.640 -0.007 0.000 0.205 3 D C 0.693 177.035 176.300 0.070 0.000 0.965 3 D CA 1.140 55.172 54.000 0.054 0.000 0.852 3 D CB 0.142 40.935 40.800 -0.011 0.000 0.947 3 D HN 0.522 nan 8.370 nan 0.000 0.494 4 S N -1.042 114.589 115.700 -0.114 0.000 2.564 4 S HA 0.666 5.132 4.470 -0.007 0.000 0.274 4 S C -0.851 173.371 174.600 -0.630 0.000 1.124 4 S CA -0.858 57.104 58.200 -0.397 0.000 0.869 4 S CB 2.718 65.771 63.200 -0.246 0.000 1.105 4 S HN -0.178 nan 8.310 nan 0.000 0.472 5 V N 1.407 120.754 119.914 -0.945 0.000 2.841 5 V HA 0.719 4.835 4.120 -0.007 0.000 0.310 5 V C -1.602 174.203 176.094 -0.481 0.000 1.090 5 V CA -0.488 61.365 62.300 -0.745 0.000 0.930 5 V CB 2.133 33.452 31.823 -0.839 0.000 1.014 5 V HN 1.058 nan 8.190 nan 0.000 0.425 6 D N 1.893 122.048 120.400 -0.408 0.000 2.375 6 D HA 0.255 4.891 4.640 -0.007 0.000 0.241 6 D C -0.084 176.095 176.300 -0.201 0.000 1.361 6 D CA -0.423 53.457 54.000 -0.200 0.000 0.995 6 D CB 1.096 41.822 40.800 -0.124 0.000 1.312 6 D HN 0.485 nan 8.370 nan 0.000 0.576 7 W N 2.574 123.867 121.300 -0.011 0.000 2.525 7 W HA 0.050 4.707 4.660 -0.006 0.000 0.259 7 W C 2.168 178.696 176.519 0.014 0.000 1.253 7 W CA 0.028 57.378 57.345 0.008 0.000 1.262 7 W CB 0.230 29.712 29.460 0.035 0.000 1.122 7 W HN 0.299 nan 8.180 nan 0.000 0.607 8 R N 0.402 121.009 120.500 0.179 0.000 2.127 8 R HA -0.165 4.171 4.340 -0.007 0.000 0.238 8 R C 1.627 177.960 176.300 0.056 0.000 1.134 8 R CA 1.556 57.718 56.100 0.103 0.000 0.975 8 R CB -0.416 29.894 30.300 0.016 0.000 0.865 8 R HN 0.341 nan 8.270 nan 0.000 0.447 9 E N 0.460 120.660 120.200 0.001 0.000 2.268 9 E HA -0.147 4.199 4.350 -0.007 0.000 0.195 9 E C 1.038 177.635 176.600 -0.004 0.000 0.995 9 E CA 0.926 57.309 56.400 -0.027 0.000 0.836 9 E CB 0.182 29.831 29.700 -0.085 0.000 0.763 9 E HN 0.172 nan 8.360 nan 0.000 0.491 10 K N -0.590 119.833 120.400 0.037 0.000 2.387 10 K HA 0.150 4.466 4.320 -0.007 0.000 0.198 10 K C 0.689 177.374 176.600 0.141 0.000 1.022 10 K CA 0.474 56.816 56.287 0.091 0.000 1.128 10 K CB 0.878 33.467 32.500 0.149 0.000 0.853 10 K HN 0.149 nan 8.250 nan 0.000 0.523 11 G N 0.196 109.071 108.800 0.125 0.000 2.198 11 G HA2 -0.297 3.659 3.960 -0.007 0.000 0.260 11 G HA3 -0.297 3.659 3.960 -0.007 0.000 0.260 11 G C 0.671 175.651 174.900 0.134 0.000 1.025 11 G CA 0.379 45.547 45.100 0.114 0.000 0.769 11 G HN 0.438 nan 8.290 nan 0.000 0.507 12 C N -0.296 119.116 119.300 0.187 0.000 2.906 12 C HA 0.515 4.971 4.460 -0.007 0.000 0.274 12 C C 1.079 176.141 174.990 0.119 0.000 1.257 12 C CA 0.063 59.172 59.018 0.152 0.000 1.695 12 C CB -0.461 27.397 27.740 0.197 0.000 1.958 12 C HN 0.426 nan 8.230 nan 0.000 0.619 13 V N 1.724 121.728 119.914 0.149 0.000 2.487 13 V HA 0.417 4.533 4.120 -0.007 0.000 0.298 13 V C 0.500 176.678 176.094 0.141 0.000 1.028 13 V CA -0.297 62.095 62.300 0.153 0.000 0.860 13 V CB 1.728 33.684 31.823 0.222 0.000 0.991 13 V HN 0.437 nan 8.190 nan 0.000 0.427 14 T N 1.312 115.936 114.554 0.117 0.000 2.788 14 T HA 0.392 4.738 4.350 -0.007 0.000 0.287 14 T C 0.104 174.880 174.700 0.128 0.000 1.007 14 T CA -0.705 61.460 62.100 0.108 0.000 1.005 14 T CB 0.789 69.708 68.868 0.085 0.000 1.012 14 T HN 0.555 nan 8.240 nan 0.000 0.530 15 E N 0.555 120.833 120.200 0.130 0.000 2.418 15 E HA 0.158 4.504 4.350 -0.007 0.000 0.261 15 E C 0.078 176.715 176.600 0.062 0.000 1.070 15 E CA -0.227 56.271 56.400 0.163 0.000 0.931 15 E CB 0.490 30.313 29.700 0.205 0.000 0.954 15 E HN 0.492 nan 8.360 nan 0.000 0.439 16 V N 3.861 123.753 119.914 -0.037 0.000 2.673 16 V HA -0.065 4.051 4.120 -0.007 0.000 0.303 16 V C 0.801 176.734 176.094 -0.269 0.000 1.046 16 V CA 0.415 62.544 62.300 -0.285 0.000 1.126 16 V CB 0.314 31.813 31.823 -0.540 0.000 0.934 16 V HN 0.419 nan 8.190 nan 0.000 0.487 17 K N 3.414 123.633 120.400 -0.302 0.000 2.139 17 K HA 0.436 4.752 4.320 -0.007 0.000 0.243 17 K C -0.922 175.472 176.600 -0.343 0.000 0.983 17 K CA -0.713 55.381 56.287 -0.323 0.000 0.890 17 K CB 1.629 33.805 32.500 -0.541 0.000 1.090 17 K HN 0.618 nan 8.250 nan 0.000 0.445 18 Y N 1.993 122.080 120.300 -0.355 0.000 2.376 18 Y HA 0.068 4.614 4.550 -0.006 0.000 0.326 18 Y C 1.296 177.095 175.900 -0.167 0.000 0.970 18 Y CA -0.264 57.719 58.100 -0.194 0.000 1.248 18 Y CB 1.093 39.543 38.460 -0.017 0.000 1.117 18 Y HN 0.619 nan 8.280 nan 0.000 0.476 19 Q N 4.540 124.011 119.800 -0.549 0.000 2.311 19 Q HA 0.276 4.612 4.340 -0.007 0.000 0.203 19 Q C 1.106 177.124 176.000 0.029 0.000 0.954 19 Q CA 0.799 56.493 55.803 -0.182 0.000 0.885 19 Q CB 0.193 28.878 28.738 -0.089 0.000 0.963 19 Q HN 0.936 nan 8.270 nan 0.000 0.471 20 G N 1.019 109.499 108.800 -0.534 0.000 2.539 20 G HA2 -0.308 3.648 3.960 -0.007 0.000 0.256 20 G HA3 -0.308 3.648 3.960 -0.007 0.000 0.256 20 G C 0.050 174.861 174.900 -0.147 0.000 1.233 20 G CA 0.050 44.981 45.100 -0.282 0.000 0.936 20 G HN 0.325 nan 8.290 nan 0.000 0.571 21 S N -0.244 115.436 115.700 -0.033 0.000 2.768 21 S HA 0.370 4.836 4.470 -0.007 0.000 0.246 21 S C 0.292 174.898 174.600 0.009 0.000 1.006 21 S CA 0.586 58.765 58.200 -0.034 0.000 1.075 21 S CB -0.543 62.643 63.200 -0.024 0.000 0.786 21 S HN 1.130 nan 8.310 nan 0.000 0.468 22 c N 1.353 119.991 118.600 0.063 0.000 2.345 22 c HA 0.722 5.288 4.570 -0.007 0.000 0.323 22 c C 1.158 175.345 174.090 0.162 0.000 1.276 22 c CA -0.777 55.618 56.329 0.111 0.000 1.543 22 c CB -0.107 42.486 42.510 0.139 0.000 2.211 22 c HN 0.506 nan 8.230 nan 0.000 0.493 23 G N 4.413 113.303 108.800 0.149 0.000 3.197 23 G HA2 0.432 4.388 3.960 -0.007 0.000 0.257 23 G HA3 0.432 4.388 3.960 -0.007 0.000 0.257 23 G C 0.722 175.789 174.900 0.278 0.000 0.835 23 G CA 0.457 45.673 45.100 0.194 0.000 2.001 23 G HN 1.362 nan 8.290 nan 0.000 0.625 24 A N 0.220 123.164 122.820 0.206 0.000 2.507 24 A HA 0.232 4.548 4.320 -0.007 0.000 0.270 24 A C 2.168 179.641 177.584 -0.184 0.000 1.318 24 A CA 0.507 52.489 52.037 -0.091 0.000 0.924 24 A CB -0.793 18.165 19.000 -0.070 0.000 1.061 24 A HN 0.893 nan 8.150 nan 0.000 0.516 25 C N -1.147 118.199 119.300 0.077 0.000 2.413 25 C HA -0.177 4.279 4.460 -0.007 0.000 0.276 25 C C 2.516 177.424 174.990 -0.135 0.000 1.248 25 C CA 0.856 59.873 59.018 -0.001 0.000 1.742 25 C CB -1.942 25.736 27.740 -0.103 0.000 2.017 25 C HN 0.874 nan 8.230 nan 0.000 0.481 26 W N 2.716 123.918 121.300 -0.163 0.000 2.342 26 W HA -0.021 4.636 4.660 -0.005 0.000 0.297 26 W C 2.176 178.551 176.519 -0.240 0.000 1.213 26 W CA 1.532 58.745 57.345 -0.220 0.000 1.251 26 W CB -1.517 27.793 29.460 -0.251 0.000 1.136 26 W HN 0.486 nan 8.180 nan 0.000 0.526 27 A N 0.752 122.818 122.820 -1.257 0.000 1.897 27 A HA -0.024 4.292 4.320 -0.007 0.000 0.215 27 A C 1.940 179.061 177.584 -0.772 0.000 1.181 27 A CA 1.248 52.531 52.037 -1.258 0.000 0.620 27 A CB -1.404 16.589 19.000 -1.680 0.000 0.821 27 A HN 0.217 nan 8.150 nan 0.000 0.443 28 F N 0.092 119.726 119.950 -0.527 0.000 2.134 28 F HA -0.178 4.345 4.527 -0.006 0.000 0.299 28 F C 3.008 178.648 175.800 -0.267 0.000 1.097 28 F CA 1.571 59.347 58.000 -0.373 0.000 1.264 28 F CB -0.284 38.489 39.000 -0.378 0.000 1.001 28 F HN 0.272 nan 8.300 nan 0.000 0.479 29 S N -0.045 115.597 115.700 -0.096 0.000 2.356 29 S HA -0.215 4.251 4.470 -0.007 0.000 0.223 29 S C 2.279 176.856 174.600 -0.038 0.000 1.032 29 S CA 1.248 59.401 58.200 -0.077 0.000 1.005 29 S CB -0.585 62.555 63.200 -0.099 0.000 0.867 29 S HN 0.311 nan 8.310 nan 0.000 0.449 30 A N 1.261 124.003 122.820 -0.130 0.000 1.877 30 A HA -0.043 4.273 4.320 -0.007 0.000 0.216 30 A C 2.461 180.114 177.584 0.115 0.000 1.186 30 A CA 2.092 54.074 52.037 -0.093 0.000 0.620 30 A CB -1.271 17.482 19.000 -0.411 0.000 0.822 30 A HN 0.932 nan 8.150 nan 0.000 0.443 31 V N -1.678 118.213 119.914 -0.037 0.000 2.427 31 V HA -0.013 4.103 4.120 -0.007 0.000 0.248 31 V C 2.391 178.505 176.094 0.033 0.000 1.051 31 V CA 1.902 64.196 62.300 -0.010 0.000 1.048 31 V CB -1.897 29.864 31.823 -0.103 0.000 0.666 31 V HN 0.423 nan 8.190 nan 0.000 0.456 32 G N 0.437 109.255 108.800 0.030 0.000 2.476 32 G HA2 -0.262 3.694 3.960 -0.007 0.000 0.218 32 G HA3 -0.262 3.694 3.960 -0.007 0.000 0.218 32 G C 1.755 176.682 174.900 0.046 0.000 1.164 32 G CA 1.751 46.876 45.100 0.041 0.000 0.768 32 G HN 0.939 nan 8.290 nan 0.000 0.560 33 A N 0.039 122.913 122.820 0.089 0.000 1.902 33 A HA 0.095 4.411 4.320 -0.007 0.000 0.217 33 A C 2.361 179.950 177.584 0.009 0.000 1.181 33 A CA 1.682 53.761 52.037 0.071 0.000 0.623 33 A CB -0.403 18.714 19.000 0.195 0.000 0.818 33 A HN 0.408 nan 8.150 nan 0.000 0.443 34 L N -0.035 121.219 121.223 0.053 0.000 2.156 34 L HA -0.050 4.286 4.340 -0.007 0.000 0.208 34 L C 2.109 178.976 176.870 -0.005 0.000 1.095 34 L CA 1.973 56.816 54.840 0.005 0.000 0.770 34 L CB -0.632 41.459 42.059 0.053 0.000 0.914 34 L HN 0.503 nan 8.230 nan 0.000 0.439 35 E N -0.594 119.612 120.200 0.011 0.000 2.085 35 E HA -0.252 4.094 4.350 -0.007 0.000 0.194 35 E C 2.201 178.793 176.600 -0.012 0.000 0.994 35 E CA 1.309 57.716 56.400 0.011 0.000 0.801 35 E CB -0.274 29.443 29.700 0.028 0.000 0.743 35 E HN 0.628 nan 8.360 nan 0.000 0.453 36 A N 1.027 123.816 122.820 -0.051 0.000 1.877 36 A HA -0.223 4.093 4.320 -0.007 0.000 0.216 36 A C 2.107 179.610 177.584 -0.136 0.000 1.186 36 A CA 1.205 53.170 52.037 -0.120 0.000 0.620 36 A CB -0.318 18.531 19.000 -0.251 0.000 0.822 36 A HN 0.105 nan 8.150 nan 0.000 0.443 37 Q N -0.799 118.927 119.800 -0.123 0.000 2.084 37 Q HA -0.153 4.183 4.340 -0.007 0.000 0.202 37 Q C 2.098 178.069 176.000 -0.049 0.000 0.978 37 Q CA 1.370 57.115 55.803 -0.097 0.000 0.844 37 Q CB -0.784 27.904 28.738 -0.083 0.000 0.898 37 Q HN 0.581 nan 8.270 nan 0.000 0.426 38 L N 1.415 122.621 121.223 -0.028 0.000 2.012 38 L HA -0.226 4.110 4.340 -0.007 0.000 0.210 38 L C 2.332 179.205 176.870 0.004 0.000 1.073 38 L CA 2.038 56.876 54.840 -0.004 0.000 0.748 38 L CB -0.537 41.528 42.059 0.011 0.000 0.891 38 L HN 0.059 nan 8.230 nan 0.000 0.431 39 K N -0.333 120.070 120.400 0.004 0.000 2.026 39 K HA -0.156 4.160 4.320 -0.007 0.000 0.208 39 K C 1.996 178.610 176.600 0.023 0.000 1.048 39 K CA 1.930 58.230 56.287 0.022 0.000 0.929 39 K CB -0.643 31.878 32.500 0.034 0.000 0.713 39 K HN 0.420 nan 8.250 nan 0.000 0.439 40 L N 0.309 121.533 121.223 0.002 0.000 2.079 40 L HA -0.184 4.152 4.340 -0.007 0.000 0.210 40 L C 2.430 179.310 176.870 0.017 0.000 1.081 40 L CA 1.607 56.455 54.840 0.014 0.000 0.752 40 L CB -0.413 41.631 42.059 -0.025 0.000 0.896 40 L HN 0.219 nan 8.230 nan 0.000 0.433 41 K N -0.169 120.234 120.400 0.006 0.000 2.166 41 K HA -0.075 4.241 4.320 -0.007 0.000 0.201 41 K C 1.869 178.479 176.600 0.016 0.000 1.052 41 K CA 1.733 58.026 56.287 0.009 0.000 0.969 41 K CB -0.105 32.397 32.500 0.002 0.000 0.761 41 K HN 0.296 nan 8.250 nan 0.000 0.459 42 T N -4.629 109.936 114.554 0.018 0.000 2.971 42 T HA 0.285 4.631 4.350 -0.007 0.000 0.252 42 T C 1.400 176.116 174.700 0.026 0.000 1.022 42 T CA 0.430 62.543 62.100 0.022 0.000 0.980 42 T CB 0.337 69.219 68.868 0.022 0.000 1.044 42 T HN 0.325 nan 8.240 nan 0.000 0.501 43 G N 1.670 110.488 108.800 0.030 0.000 2.176 43 G HA2 -0.224 3.732 3.960 -0.007 0.000 0.253 43 G HA3 -0.224 3.732 3.960 -0.007 0.000 0.253 43 G C -0.111 174.812 174.900 0.038 0.000 0.979 43 G CA 0.199 45.320 45.100 0.036 0.000 0.641 43 G HN 0.689 nan 8.290 nan 0.000 0.530 44 K N -0.082 120.340 120.400 0.036 0.000 2.274 44 K HA 0.625 4.941 4.320 -0.007 0.000 0.262 44 K C -0.664 175.961 176.600 0.042 0.000 0.961 44 K CA -1.013 55.297 56.287 0.039 0.000 0.833 44 K CB 2.353 34.875 32.500 0.037 0.000 1.102 44 K HN 0.077 nan 8.250 nan 0.000 0.436 45 L N 4.272 125.524 121.223 0.048 0.000 2.278 45 L HA 0.247 4.583 4.340 -0.007 0.000 0.287 45 L C -1.165 175.737 176.870 0.054 0.000 1.072 45 L CA -0.149 54.723 54.840 0.053 0.000 0.819 45 L CB 0.933 43.029 42.059 0.062 0.000 1.176 45 L HN 0.341 nan 8.230 nan 0.000 0.435 46 V N 3.973 123.919 119.914 0.052 0.000 2.623 46 V HA 0.379 4.495 4.120 -0.007 0.000 0.304 46 V C 0.177 176.305 176.094 0.056 0.000 1.054 46 V CA -0.736 61.597 62.300 0.056 0.000 0.882 46 V CB 1.799 33.656 31.823 0.055 0.000 1.002 46 V HN 0.754 nan 8.190 nan 0.000 0.424 47 S N 5.259 120.996 115.700 0.062 0.000 2.537 47 S HA 0.468 4.934 4.470 -0.007 0.000 0.286 47 S C -0.115 174.516 174.600 0.052 0.000 1.299 47 S CA -0.115 58.121 58.200 0.060 0.000 1.067 47 S CB 0.057 63.300 63.200 0.072 0.000 0.864 47 S HN 0.458 nan 8.310 nan 0.000 0.494 48 L N 2.063 123.305 121.223 0.032 0.000 2.352 48 L HA 0.468 4.804 4.340 -0.007 0.000 0.269 48 L C 0.669 177.517 176.870 -0.036 0.000 1.034 48 L CA -0.680 54.170 54.840 0.017 0.000 0.806 48 L CB 1.342 43.410 42.059 0.016 0.000 1.244 48 L HN 0.467 nan 8.230 nan 0.000 0.447 49 S N 0.485 116.153 115.700 -0.054 0.000 2.405 49 S HA 0.283 4.749 4.470 -0.007 0.000 0.291 49 S C 0.941 175.359 174.600 -0.305 0.000 1.137 49 S CA -0.146 57.967 58.200 -0.145 0.000 1.061 49 S CB 0.818 63.930 63.200 -0.148 0.000 1.001 49 S HN 0.680 nan 8.310 nan 0.000 0.507 50 A N 4.517 127.079 122.820 -0.430 0.000 1.930 50 A HA -0.088 4.228 4.320 -0.007 0.000 0.217 50 A C 2.055 179.302 177.584 -0.563 0.000 1.175 50 A CA 1.510 53.106 52.037 -0.734 0.000 0.627 50 A CB -0.665 17.411 19.000 -1.541 0.000 0.815 50 A HN 0.754 nan 8.150 nan 0.000 0.443 51 Q N 0.438 120.036 119.800 -0.338 0.000 2.124 51 Q HA -0.181 4.155 4.340 -0.007 0.000 0.202 51 Q C 2.016 177.652 176.000 -0.606 0.000 0.977 51 Q CA 1.861 57.484 55.803 -0.300 0.000 0.850 51 Q CB -0.397 28.260 28.738 -0.135 0.000 0.901 51 Q HN 0.675 nan 8.270 nan 0.000 0.429 52 N N -0.182 117.959 118.700 -0.932 0.000 2.061 52 N HA -0.169 4.567 4.740 -0.007 0.000 0.193 52 N C 1.598 176.857 175.510 -0.419 0.000 1.030 52 N CA 1.577 54.137 53.050 -0.818 0.000 0.856 52 N CB -0.259 37.948 38.487 -0.466 0.000 1.023 52 N HN 0.363 nan 8.380 nan 0.000 0.424 53 L N -0.020 120.954 121.223 -0.416 0.000 2.017 53 L HA -0.135 4.201 4.340 -0.007 0.000 0.208 53 L C 2.473 179.170 176.870 -0.289 0.000 1.073 53 L CA 0.811 55.400 54.840 -0.419 0.000 0.745 53 L CB -0.618 41.134 42.059 -0.512 0.000 0.894 53 L HN -0.019 nan 8.230 nan 0.000 0.432 54 V N 0.076 119.798 119.914 -0.319 0.000 2.324 54 V HA -0.321 3.795 4.120 -0.007 0.000 0.250 54 V C 1.986 178.073 176.094 -0.012 0.000 1.060 54 V CA 2.104 64.360 62.300 -0.074 0.000 1.042 54 V CB -0.511 31.253 31.823 -0.098 0.000 0.650 54 V HN 0.463 nan 8.190 nan 0.000 0.450 55 D N -1.587 118.765 120.400 -0.080 0.000 2.213 55 D HA -0.024 4.612 4.640 -0.007 0.000 0.205 55 D C 1.858 178.143 176.300 -0.025 0.000 0.961 55 D CA 1.246 55.245 54.000 -0.003 0.000 0.853 55 D CB 0.001 40.861 40.800 0.100 0.000 0.967 55 D HN 0.500 nan 8.370 nan 0.000 0.496 56 c N -0.784 117.719 118.600 -0.161 0.000 2.800 56 c HA 0.222 4.788 4.570 -0.007 0.000 0.379 56 c C 1.365 175.126 174.090 -0.547 0.000 1.304 56 c CA -0.504 55.671 56.329 -0.256 0.000 1.960 56 c CB -0.019 42.374 42.510 -0.195 0.000 2.599 56 c HN 0.120 nan 8.230 nan 0.000 0.578 57 S N 2.049 117.304 115.700 -0.741 0.000 3.363 57 S HA 0.346 4.812 4.470 -0.007 0.000 0.267 57 S C 0.672 175.236 174.600 -0.060 0.000 1.288 57 S CA 0.149 58.008 58.200 -0.568 0.000 0.948 57 S CB -0.462 62.376 63.200 -0.603 0.000 1.397 57 S HN 0.710 nan 8.310 nan 0.000 0.493 58 T N 2.122 116.721 114.554 0.074 0.000 2.292 58 T HA 0.407 4.753 4.350 -0.007 0.000 0.205 58 T C 1.093 175.826 174.700 0.056 0.000 0.863 58 T CA -0.307 61.819 62.100 0.045 0.000 1.243 58 T CB -0.438 68.446 68.868 0.027 0.000 3.036 58 T HN 0.306 nan 8.240 nan 0.000 0.446 59 E N 0.914 121.125 120.200 0.018 0.000 2.077 59 E HA -0.035 4.311 4.350 -0.007 0.000 0.193 59 E C 2.092 178.657 176.600 -0.058 0.000 0.989 59 E CA 1.035 57.422 56.400 -0.021 0.000 0.800 59 E CB -0.269 29.417 29.700 -0.025 0.000 0.746 59 E HN 0.609 nan 8.360 nan 0.000 0.452 60 K N -0.237 120.107 120.400 -0.093 0.000 2.218 60 K HA -0.186 4.130 4.320 -0.007 0.000 0.205 60 K C 0.646 176.923 176.600 -0.537 0.000 1.046 60 K CA 1.284 57.383 56.287 -0.313 0.000 0.933 60 K CB -0.031 32.241 32.500 -0.379 0.000 0.728 60 K HN 0.266 nan 8.250 nan 0.000 0.454 61 Y N -0.982 119.308 120.300 -0.017 0.000 2.507 61 Y HA 0.244 4.792 4.550 -0.002 0.000 0.254 61 Y C 1.162 177.042 175.900 -0.034 0.000 1.171 61 Y CA 0.094 58.181 58.100 -0.021 0.000 1.238 61 Y CB 1.189 39.643 38.460 -0.010 0.000 1.148 61 Y HN 0.225 nan 8.280 nan 0.000 0.525 62 G N 0.685 109.503 108.800 0.029 0.000 2.168 62 G HA2 -0.299 3.657 3.960 -0.007 0.000 0.257 62 G HA3 -0.299 3.657 3.960 -0.007 0.000 0.257 62 G C -0.110 174.777 174.900 -0.021 0.000 0.997 62 G CA 0.091 45.215 45.100 0.039 0.000 0.708 62 G HN 0.303 nan 8.290 nan 0.000 0.520 63 N N -0.216 118.402 118.700 -0.136 0.000 2.489 63 N HA 0.591 5.327 4.740 -0.007 0.000 0.284 63 N C 0.613 175.946 175.510 -0.295 0.000 1.158 63 N CA -0.324 52.468 53.050 -0.430 0.000 0.965 63 N CB 1.214 39.305 38.487 -0.660 0.000 1.195 63 N HN 0.262 nan 8.380 nan 0.000 0.506 64 K N 0.316 120.501 120.400 -0.358 0.000 2.792 64 K HA 0.276 4.592 4.320 -0.007 0.000 0.207 64 K C 0.845 177.419 176.600 -0.042 0.000 1.103 64 K CA -0.321 55.867 56.287 -0.166 0.000 1.048 64 K CB 0.519 32.913 32.500 -0.176 0.000 0.777 64 K HN 0.800 nan 8.250 nan 0.000 0.468 65 G N 1.178 110.029 108.800 0.085 0.000 2.660 65 G HA2 -0.418 3.538 3.960 -0.007 0.000 0.321 65 G HA3 -0.418 3.538 3.960 -0.007 0.000 0.321 65 G C 1.134 176.220 174.900 0.311 0.000 1.246 65 G CA 0.617 45.881 45.100 0.275 0.000 1.000 65 G HN 0.383 nan 8.290 nan 0.000 0.550 66 c N 1.159 119.857 118.600 0.164 0.000 2.466 66 c HA 0.146 4.712 4.570 -0.007 0.000 0.283 66 c C 2.069 176.224 174.090 0.108 0.000 1.472 66 c CA 1.219 57.634 56.329 0.143 0.000 1.765 66 c CB -1.800 40.755 42.510 0.075 0.000 1.724 66 c HN 0.565 nan 8.230 nan 0.000 0.560 67 N N 0.221 118.957 118.700 0.061 0.000 2.279 67 N HA 0.407 5.143 4.740 -0.007 0.000 0.226 67 N C 0.421 175.887 175.510 -0.073 0.000 1.126 67 N CA 0.607 53.654 53.050 -0.004 0.000 0.846 67 N CB 0.417 38.883 38.487 -0.035 0.000 1.050 67 N HN 0.526 nan 8.380 nan 0.000 0.502 68 G N -1.289 107.483 108.800 -0.047 0.000 2.555 68 G HA2 0.338 4.294 3.960 -0.007 0.000 0.686 68 G HA3 0.338 4.294 3.960 -0.007 0.000 0.686 68 G C -0.388 173.945 174.900 -0.946 0.000 1.275 68 G CA -0.732 44.190 45.100 -0.297 0.000 0.871 68 G HN 0.486 nan 8.290 nan 0.000 0.603 69 G N -1.530 106.373 108.800 -1.495 0.000 2.340 69 G HA2 0.734 4.690 3.960 -0.007 0.000 0.299 69 G HA3 0.734 4.690 3.960 -0.007 0.000 0.299 69 G C -1.499 172.544 174.900 -1.429 0.000 1.291 69 G CA -0.358 43.575 45.100 -1.945 0.000 0.841 69 G HN 1.208 nan 8.290 nan 0.000 0.500 70 F N -0.159 119.397 119.950 -0.657 0.000 2.508 70 F HA 0.569 5.092 4.527 -0.007 0.000 0.325 70 F C 1.383 177.071 175.800 -0.185 0.000 1.090 70 F CA -0.931 56.884 58.000 -0.308 0.000 0.945 70 F CB 2.338 41.169 39.000 -0.282 0.000 1.156 70 F HN 0.305 nan 8.300 nan 0.000 0.463 71 M N 0.394 119.978 119.600 -0.027 0.000 2.175 71 M HA -0.107 4.369 4.480 -0.007 0.000 0.264 71 M C 2.225 178.074 176.300 -0.751 0.000 1.063 71 M CA 1.941 57.016 55.300 -0.375 0.000 1.119 71 M CB -0.734 31.661 32.600 -0.341 0.000 1.377 71 M HN 0.817 nan 8.290 nan 0.000 0.415 72 T N -2.697 111.613 114.554 -0.408 0.000 2.777 72 T HA -0.131 4.215 4.350 -0.007 0.000 0.266 72 T C 1.900 176.261 174.700 -0.565 0.000 1.040 72 T CA 1.811 63.586 62.100 -0.541 0.000 1.141 72 T CB -1.319 67.392 68.868 -0.262 0.000 0.868 72 T HN 0.534 nan 8.240 nan 0.000 0.444 73 T N 0.254 114.661 114.554 -0.244 0.000 2.951 73 T HA 0.290 4.636 4.350 -0.007 0.000 0.268 73 T C 2.292 176.939 174.700 -0.088 0.000 1.073 73 T CA 0.843 62.907 62.100 -0.059 0.000 1.134 73 T CB -0.708 68.211 68.868 0.085 0.000 0.884 73 T HN 0.493 nan 8.240 nan 0.000 0.479 74 A N 1.171 123.900 122.820 -0.152 0.000 1.902 74 A HA 0.112 4.428 4.320 -0.007 0.000 0.217 74 A C 1.961 179.476 177.584 -0.115 0.000 1.181 74 A CA 1.294 53.259 52.037 -0.121 0.000 0.623 74 A CB -1.057 17.890 19.000 -0.088 0.000 0.818 74 A HN 0.490 nan 8.150 nan 0.000 0.443 75 F N -0.323 119.528 119.950 -0.165 0.000 2.134 75 F HA -0.130 4.393 4.527 -0.007 0.000 0.299 75 F C 2.534 178.271 175.800 -0.106 0.000 1.097 75 F CA 1.508 59.406 58.000 -0.170 0.000 1.264 75 F CB -1.079 37.744 39.000 -0.296 0.000 1.001 75 F HN 0.275 nan 8.300 nan 0.000 0.479 76 Q N -0.419 119.415 119.800 0.056 0.000 2.124 76 Q HA -0.246 4.090 4.340 -0.007 0.000 0.202 76 Q C 2.141 178.167 176.000 0.045 0.000 0.977 76 Q CA 1.628 57.532 55.803 0.168 0.000 0.850 76 Q CB -0.885 28.026 28.738 0.289 0.000 0.901 76 Q HN 0.537 nan 8.270 nan 0.000 0.429 77 Y N -0.005 120.064 120.300 -0.386 0.000 2.165 77 Y HA -0.197 4.348 4.550 -0.008 0.000 0.286 77 Y C 1.617 177.353 175.900 -0.273 0.000 1.155 77 Y CA 1.875 59.566 58.100 -0.683 0.000 1.164 77 Y CB -0.227 37.597 38.460 -1.060 0.000 0.978 77 Y HN 0.168 nan 8.280 nan 0.000 0.513 78 I N -0.120 120.245 120.570 -0.342 0.000 2.226 78 I HA -0.305 3.861 4.170 -0.007 0.000 0.245 78 I C 2.313 178.275 176.117 -0.259 0.000 1.100 78 I CA 1.536 62.627 61.300 -0.348 0.000 1.374 78 I CB -0.440 37.529 38.000 -0.052 0.000 1.057 78 I HN 0.240 nan 8.210 nan 0.000 0.413 79 I N 0.806 121.312 120.570 -0.107 0.000 2.127 79 I HA -0.317 3.849 4.170 -0.007 0.000 0.241 79 I C 2.134 178.200 176.117 -0.084 0.000 1.075 79 I CA 1.525 62.797 61.300 -0.048 0.000 1.334 79 I CB -0.532 37.498 38.000 0.050 0.000 1.040 79 I HN 0.221 nan 8.210 nan 0.000 0.405 80 D N 0.475 120.824 120.400 -0.084 0.000 2.117 80 D HA -0.197 4.438 4.640 -0.007 0.000 0.197 80 D C 1.864 178.075 176.300 -0.148 0.000 0.987 80 D CA 1.332 55.303 54.000 -0.048 0.000 0.829 80 D CB -0.537 40.319 40.800 0.093 0.000 0.961 80 D HN 0.258 nan 8.370 nan 0.000 0.460 81 N N 0.430 118.905 118.700 -0.376 0.000 2.494 81 N HA -0.097 4.639 4.740 -0.007 0.000 0.182 81 N C -0.162 175.155 175.510 -0.322 0.000 1.076 81 N CA 0.351 53.115 53.050 -0.477 0.000 0.908 81 N CB 0.070 37.913 38.487 -1.072 0.000 0.967 81 N HN -0.036 nan 8.380 nan 0.000 0.449 82 K N -2.017 118.250 120.400 -0.222 0.000 3.281 82 K HA -0.142 4.174 4.320 -0.007 0.000 0.295 82 K C -0.097 176.460 176.600 -0.072 0.000 1.233 82 K CA 0.486 56.711 56.287 -0.104 0.000 0.866 82 K CB -1.801 30.677 32.500 -0.037 0.000 1.265 82 K HN 0.443 nan 8.250 nan 0.000 0.482 83 G N -0.049 108.653 108.800 -0.165 0.000 2.340 83 G HA2 0.450 4.406 3.960 -0.007 0.000 0.300 83 G HA3 0.450 4.406 3.960 -0.007 0.000 0.300 83 G C -1.915 172.936 174.900 -0.083 0.000 1.488 83 G CA -0.629 44.453 45.100 -0.030 0.000 0.878 83 G HN 0.143 nan 8.290 nan 0.000 0.618 84 I N 0.243 120.893 120.570 0.134 0.000 2.686 84 I HA 0.491 4.657 4.170 -0.007 0.000 0.295 84 I C -1.086 175.220 176.117 0.316 0.000 1.114 84 I CA -0.996 60.434 61.300 0.217 0.000 1.038 84 I CB 2.033 40.094 38.000 0.102 0.000 1.238 84 I HN 0.468 nan 8.210 nan 0.000 0.420 85 D N 4.377 125.007 120.400 0.384 0.000 2.354 85 D HA 0.225 4.861 4.640 -0.007 0.000 0.247 85 D C -0.060 176.349 176.300 0.182 0.000 1.138 85 D CA 0.057 54.233 54.000 0.293 0.000 0.958 85 D CB 1.460 42.479 40.800 0.365 0.000 1.144 85 D HN 0.578 nan 8.370 nan 0.000 0.458 86 S N -0.233 115.567 115.700 0.166 0.000 2.579 86 S HA -0.034 4.432 4.470 -0.007 0.000 0.275 86 S C 0.897 175.562 174.600 0.108 0.000 1.345 86 S CA -0.471 57.800 58.200 0.118 0.000 1.031 86 S CB 1.196 64.465 63.200 0.115 0.000 0.892 86 S HN 0.425 nan 8.310 nan 0.000 0.529 87 D N 2.049 122.496 120.400 0.079 0.000 2.144 87 D HA -0.084 4.552 4.640 -0.007 0.000 0.199 87 D C 2.067 178.424 176.300 0.095 0.000 0.984 87 D CA 1.681 55.729 54.000 0.080 0.000 0.834 87 D CB -0.500 40.345 40.800 0.075 0.000 0.955 87 D HN 0.720 nan 8.370 nan 0.000 0.465 88 A N 0.058 122.926 122.820 0.080 0.000 1.908 88 A HA -0.203 4.113 4.320 -0.007 0.000 0.218 88 A C 2.341 179.939 177.584 0.024 0.000 1.181 88 A CA 2.630 54.703 52.037 0.060 0.000 0.627 88 A CB -1.020 18.016 19.000 0.060 0.000 0.818 88 A HN 0.401 nan 8.150 nan 0.000 0.445 89 S N -3.489 112.219 115.700 0.014 0.000 2.461 89 S HA 0.017 4.483 4.470 -0.007 0.000 0.228 89 S C 0.471 174.995 174.600 -0.126 0.000 1.005 89 S CA 0.846 58.957 58.200 -0.148 0.000 0.942 89 S CB -0.165 62.940 63.200 -0.159 0.000 0.776 89 S HN 0.554 nan 8.310 nan 0.000 0.514 90 Y N 2.434 122.677 120.300 -0.096 0.000 2.544 90 Y HA 0.540 5.086 4.550 -0.007 0.000 0.347 90 Y C -3.191 172.705 175.900 -0.006 0.000 1.089 90 Y CA -3.522 54.542 58.100 -0.060 0.000 1.230 90 Y CB 0.718 39.168 38.460 -0.017 0.000 1.101 90 Y HN 0.097 nan 8.280 nan 0.000 0.641 91 P HA 0.070 nan 4.420 nan 0.000 0.272 91 P C -1.128 176.299 177.300 0.211 0.000 1.240 91 P CA 0.082 63.291 63.100 0.183 0.000 0.791 91 P CB 0.769 32.538 31.700 0.115 0.000 0.978 92 Y N 1.842 122.189 120.300 0.079 0.000 2.336 92 Y HA 0.197 4.743 4.550 -0.007 0.000 0.335 92 Y C 1.006 176.959 175.900 0.088 0.000 1.046 92 Y CA 0.284 58.422 58.100 0.064 0.000 1.198 92 Y CB 0.775 39.307 38.460 0.120 0.000 1.182 92 Y HN 0.187 nan 8.280 nan 0.000 0.502 93 K N 4.603 124.689 120.400 -0.523 0.000 2.402 93 K HA 0.322 4.638 4.320 -0.007 0.000 0.204 93 K C 0.553 176.843 176.600 -0.515 0.000 1.056 93 K CA 0.453 56.520 56.287 -0.367 0.000 1.069 93 K CB 0.334 32.733 32.500 -0.167 0.000 0.888 93 K HN 0.801 nan 8.250 nan 0.000 0.546 94 A N 2.261 124.413 122.820 -1.114 0.000 2.745 94 A HA -0.220 4.096 4.320 -0.007 0.000 0.296 94 A C 0.254 177.692 177.584 -0.242 0.000 1.500 94 A CA 1.654 53.326 52.037 -0.608 0.000 0.766 94 A CB -2.202 16.674 19.000 -0.207 0.000 1.030 94 A HN 0.534 nan 8.150 nan 0.000 0.489 95 M N -2.882 116.580 119.600 -0.229 0.000 2.682 95 M HA 0.644 5.120 4.480 -0.007 0.000 0.272 95 M C -1.597 174.664 176.300 -0.064 0.000 1.232 95 M CA -1.002 54.239 55.300 -0.099 0.000 0.849 95 M CB 1.140 33.695 32.600 -0.075 0.000 1.695 95 M HN 0.027 nan 8.290 nan 0.000 0.481 96 D N 2.849 123.236 120.400 -0.022 0.000 2.343 96 D HA 0.361 4.997 4.640 -0.007 0.000 0.255 96 D C -0.688 175.615 176.300 0.005 0.000 1.187 96 D CA 0.353 54.354 54.000 0.002 0.000 0.875 96 D CB 1.113 41.920 40.800 0.012 0.000 1.136 96 D HN 0.540 nan 8.370 nan 0.000 0.469 97 Q N 0.689 120.502 119.800 0.023 0.000 2.552 97 Q HA 0.329 4.665 4.340 -0.007 0.000 0.289 97 Q C -0.139 175.895 176.000 0.057 0.000 1.097 97 Q CA -1.040 54.786 55.803 0.037 0.000 0.812 97 Q CB 2.312 31.083 28.738 0.054 0.000 1.460 97 Q HN 0.192 nan 8.270 nan 0.000 0.452 98 K N 0.600 121.032 120.400 0.053 0.000 2.414 98 K HA 0.035 4.351 4.320 -0.007 0.000 0.272 98 K C -0.486 176.179 176.600 0.108 0.000 0.993 98 K CA -0.150 56.174 56.287 0.062 0.000 0.964 98 K CB 0.612 33.136 32.500 0.040 0.000 0.925 98 K HN 0.678 nan 8.250 nan 0.000 0.487 99 c N 4.447 123.121 118.600 0.122 0.000 2.651 99 c HA 0.101 4.667 4.570 -0.007 0.000 0.410 99 c C 0.492 174.695 174.090 0.189 0.000 1.372 99 c CA 0.007 56.452 56.329 0.194 0.000 1.707 99 c CB -0.863 41.753 42.510 0.176 0.000 2.501 99 c HN 0.870 nan 8.230 nan 0.000 0.598 100 Q N 3.543 123.486 119.800 0.238 0.000 2.110 100 Q HA 0.144 4.480 4.340 -0.007 0.000 0.232 100 Q C -0.590 175.450 176.000 0.067 0.000 0.810 100 Q CA -0.328 55.474 55.803 -0.001 0.000 1.083 100 Q CB 0.370 28.907 28.738 -0.335 0.000 1.193 100 Q HN 0.889 nan 8.270 nan 0.000 0.471 101 Y N 1.942 122.414 120.300 0.286 0.000 2.811 101 Y HA -0.019 4.528 4.550 -0.006 0.000 0.334 101 Y C -0.287 175.725 175.900 0.187 0.000 1.247 101 Y CA 0.620 58.908 58.100 0.313 0.000 1.526 101 Y CB 0.470 39.119 38.460 0.315 0.000 1.284 101 Y HN 0.018 nan 8.280 nan 0.000 0.586 102 D N 3.145 123.158 120.400 -0.644 0.000 2.896 102 D HA 0.122 4.758 4.640 -0.007 0.000 0.241 102 D C 0.339 176.180 176.300 -0.764 0.000 1.188 102 D CA 0.075 53.794 54.000 -0.469 0.000 0.879 102 D CB 1.886 42.672 40.800 -0.024 0.000 1.553 102 D HN 0.606 nan 8.370 nan 0.000 0.515 103 S N 3.108 118.506 115.700 -0.503 0.000 2.474 103 S HA -0.192 4.274 4.470 -0.007 0.000 0.235 103 S C 1.504 175.988 174.600 -0.194 0.000 0.997 103 S CA 0.920 58.977 58.200 -0.238 0.000 0.949 103 S CB -0.224 62.987 63.200 0.019 0.000 0.766 103 S HN 0.612 nan 8.310 nan 0.000 0.517 104 K N 0.160 120.378 120.400 -0.304 0.000 2.432 104 K HA 0.003 4.319 4.320 -0.007 0.000 0.196 104 K C 0.535 176.782 176.600 -0.589 0.000 1.038 104 K CA 0.674 56.706 56.287 -0.426 0.000 0.986 104 K CB -0.390 31.802 32.500 -0.513 0.000 0.782 104 K HN 0.547 nan 8.250 nan 0.000 0.485 105 Y N 1.181 121.418 120.300 -0.105 0.000 2.555 105 Y HA 0.247 4.793 4.550 -0.007 0.000 0.259 105 Y C 0.210 176.105 175.900 -0.007 0.000 1.179 105 Y CA -1.008 57.061 58.100 -0.051 0.000 1.230 105 Y CB 0.455 38.884 38.460 -0.051 0.000 1.146 105 Y HN -0.044 nan 8.280 nan 0.000 0.526 106 R N 1.468 122.011 120.500 0.072 0.000 2.484 106 R HA 0.255 4.591 4.340 -0.007 0.000 0.293 106 R C 0.690 177.057 176.300 0.112 0.000 1.023 106 R CA 0.691 56.873 56.100 0.137 0.000 1.037 106 R CB 0.650 31.037 30.300 0.144 0.000 0.951 106 R HN 0.324 nan 8.270 nan 0.000 0.418 107 A N 3.574 126.469 122.820 0.125 0.000 2.324 107 A HA 0.422 4.738 4.320 -0.007 0.000 0.220 107 A C -0.023 177.606 177.584 0.074 0.000 1.209 107 A CA 0.578 52.670 52.037 0.092 0.000 0.918 107 A CB 0.582 19.639 19.000 0.094 0.000 0.959 107 A HN 0.749 nan 8.150 nan 0.000 0.507 108 A N -0.770 122.098 122.820 0.081 0.000 2.606 108 A HA 0.695 5.011 4.320 -0.007 0.000 0.293 108 A C -0.188 177.426 177.584 0.049 0.000 1.082 108 A CA 0.187 52.257 52.037 0.055 0.000 0.685 108 A CB 0.597 19.624 19.000 0.045 0.000 1.284 108 A HN 0.681 nan 8.150 nan 0.000 0.408 109 T N -2.473 112.096 114.554 0.025 0.000 2.927 109 T HA 0.711 5.057 4.350 -0.007 0.000 0.286 109 T C -0.503 174.193 174.700 -0.006 0.000 1.040 109 T CA -0.716 61.388 62.100 0.006 0.000 1.010 109 T CB 1.335 70.206 68.868 0.004 0.000 1.177 109 T HN 1.742 nan 8.240 nan 0.000 0.546 110 C N 1.332 120.622 119.300 -0.016 0.000 2.608 110 C HA 0.725 5.181 4.460 -0.007 0.000 0.325 110 C C 1.349 176.331 174.990 -0.012 0.000 1.147 110 C CA 0.180 59.187 59.018 -0.019 0.000 1.359 110 C CB 0.856 28.595 27.740 -0.002 0.000 1.912 110 C HN 1.131 nan 8.230 nan 0.000 0.466 111 S N 3.124 118.815 115.700 -0.017 0.000 2.506 111 S HA 0.288 4.754 4.470 -0.007 0.000 0.219 111 S C 0.147 174.739 174.600 -0.013 0.000 1.031 111 S CA -0.015 58.177 58.200 -0.013 0.000 0.911 111 S CB -0.053 63.136 63.200 -0.017 0.000 0.812 111 S HN 0.961 nan 8.310 nan 0.000 0.497 112 K N -0.621 119.767 120.400 -0.020 0.000 2.672 112 K HA 0.502 4.818 4.320 -0.007 0.000 0.295 112 K C -1.914 174.663 176.600 -0.037 0.000 1.042 112 K CA -1.143 55.116 56.287 -0.046 0.000 0.869 112 K CB 0.598 33.031 32.500 -0.113 0.000 1.541 112 K HN 0.271 nan 8.250 nan 0.000 0.396 113 Y N -2.092 118.100 120.300 -0.179 0.000 2.597 113 Y HA 0.704 5.249 4.550 -0.008 0.000 0.340 113 Y C -1.600 174.125 175.900 -0.291 0.000 1.097 113 Y CA -0.867 57.055 58.100 -0.297 0.000 1.037 113 Y CB 2.309 40.674 38.460 -0.157 0.000 1.305 113 Y HN 0.585 nan 8.280 nan 0.000 0.463 114 T N 2.131 116.456 114.554 -0.382 0.000 2.879 114 T HA 0.347 4.693 4.350 -0.007 0.000 0.290 114 T C -1.260 173.357 174.700 -0.139 0.000 0.993 114 T CA -0.862 60.996 62.100 -0.403 0.000 0.975 114 T CB 1.370 69.841 68.868 -0.661 0.000 0.981 114 T HN 0.653 nan 8.240 nan 0.000 0.439 115 E N 2.777 122.983 120.200 0.009 0.000 2.174 115 E HA 0.430 4.776 4.350 -0.007 0.000 0.282 115 E C -0.288 176.359 176.600 0.078 0.000 0.992 115 E CA -0.596 55.874 56.400 0.117 0.000 0.803 115 E CB 1.406 31.212 29.700 0.175 0.000 1.090 115 E HN 0.431 nan 8.360 nan 0.000 0.396 116 L N 4.373 125.655 121.223 0.099 0.000 2.418 116 L HA 0.340 4.676 4.340 -0.007 0.000 0.265 116 L C -1.844 175.056 176.870 0.049 0.000 1.143 116 L CA -2.169 52.718 54.840 0.079 0.000 0.809 116 L CB 0.157 42.266 42.059 0.084 0.000 1.124 116 L HN 0.304 nan 8.230 nan 0.000 0.456 117 P HA -0.105 nan 4.420 nan 0.000 0.267 117 P C -0.918 176.383 177.300 0.001 0.000 1.200 117 P CA -0.035 63.088 63.100 0.038 0.000 0.772 117 P CB 0.265 31.988 31.700 0.038 0.000 0.855 118 Y N 2.065 122.307 120.300 -0.098 0.000 2.650 118 Y HA 0.258 4.804 4.550 -0.007 0.000 0.331 118 Y C 1.652 177.475 175.900 -0.128 0.000 1.165 118 Y CA 1.685 59.674 58.100 -0.185 0.000 1.473 118 Y CB -0.423 37.906 38.460 -0.218 0.000 1.224 118 Y HN 0.843 nan 8.280 nan 0.000 0.533 119 G N 4.850 113.160 108.800 -0.817 0.000 2.168 119 G HA2 -0.282 3.674 3.960 -0.007 0.000 0.263 119 G HA3 -0.282 3.674 3.960 -0.007 0.000 0.263 119 G C 0.179 174.958 174.900 -0.203 0.000 0.977 119 G CA -0.061 44.693 45.100 -0.576 0.000 0.659 119 G HN 0.559 nan 8.290 nan 0.000 0.533 120 R N 0.751 121.171 120.500 -0.134 0.000 2.419 120 R HA 0.300 4.636 4.340 -0.007 0.000 0.305 120 R C 1.148 177.447 176.300 -0.001 0.000 1.242 120 R CA -0.176 55.903 56.100 -0.035 0.000 1.105 120 R CB 0.371 30.665 30.300 -0.010 0.000 1.116 120 R HN 0.591 nan 8.270 nan 0.000 0.523 121 E N 0.467 120.701 120.200 0.057 0.000 2.208 121 E HA -0.172 4.174 4.350 -0.007 0.000 0.193 121 E C 0.713 177.441 176.600 0.212 0.000 0.988 121 E CA 0.904 57.424 56.400 0.201 0.000 0.828 121 E CB 0.255 30.140 29.700 0.310 0.000 0.763 121 E HN 0.437 nan 8.360 nan 0.000 0.478 122 D N -0.118 120.336 120.400 0.089 0.000 2.224 122 D HA -0.095 4.541 4.640 -0.007 0.000 0.205 122 D C 1.778 178.107 176.300 0.048 0.000 0.965 122 D CA 0.464 54.488 54.000 0.040 0.000 0.852 122 D CB 0.338 41.142 40.800 0.006 0.000 0.947 122 D HN -0.073 nan 8.370 nan 0.000 0.494 123 V N 0.490 120.434 119.914 0.051 0.000 2.453 123 V HA -0.138 3.978 4.120 -0.007 0.000 0.247 123 V C 2.351 178.485 176.094 0.066 0.000 1.048 123 V CA 0.982 63.312 62.300 0.051 0.000 1.049 123 V CB -0.385 31.462 31.823 0.041 0.000 0.672 123 V HN 0.267 nan 8.190 nan 0.000 0.457 124 L N 0.665 121.924 121.223 0.059 0.000 2.046 124 L HA -0.157 4.179 4.340 -0.007 0.000 0.208 124 L C 2.416 179.390 176.870 0.172 0.000 1.077 124 L CA 2.172 57.027 54.840 0.026 0.000 0.747 124 L CB -0.857 41.080 42.059 -0.204 0.000 0.896 124 L HN 0.271 nan 8.230 nan 0.000 0.432 125 K N -0.478 120.098 120.400 0.293 0.000 2.032 125 K HA -0.280 4.036 4.320 -0.007 0.000 0.209 125 K C 2.163 178.823 176.600 0.100 0.000 1.048 125 K CA 1.993 58.340 56.287 0.100 0.000 0.927 125 K CB -0.274 32.072 32.500 -0.256 0.000 0.712 125 K HN 0.546 nan 8.250 nan 0.000 0.441 126 E N -0.207 120.039 120.200 0.077 0.000 2.058 126 E HA -0.216 4.130 4.350 -0.007 0.000 0.194 126 E C 1.791 178.450 176.600 0.099 0.000 0.997 126 E CA 1.172 57.623 56.400 0.085 0.000 0.801 126 E CB -0.151 29.583 29.700 0.056 0.000 0.746 126 E HN 0.449 nan 8.360 nan 0.000 0.450 127 A N 0.475 123.341 122.820 0.076 0.000 1.902 127 A HA -0.122 4.194 4.320 -0.007 0.000 0.217 127 A C 2.400 180.000 177.584 0.027 0.000 1.181 127 A CA 1.392 53.415 52.037 -0.024 0.000 0.623 127 A CB -0.604 18.381 19.000 -0.025 0.000 0.818 127 A HN 0.227 nan 8.150 nan 0.000 0.443 128 V N -0.140 119.899 119.914 0.208 0.000 2.343 128 V HA -0.246 3.870 4.120 -0.007 0.000 0.247 128 V C 3.039 179.460 176.094 0.546 0.000 1.051 128 V CA 1.968 64.512 62.300 0.407 0.000 1.036 128 V CB -1.233 30.955 31.823 0.608 0.000 0.654 128 V HN 0.615 nan 8.190 nan 0.000 0.451 129 A N 0.361 123.449 122.820 0.445 0.000 1.873 129 A HA -0.178 4.138 4.320 -0.007 0.000 0.215 129 A C 2.018 179.773 177.584 0.286 0.000 1.186 129 A CA 2.046 54.276 52.037 0.323 0.000 0.616 129 A CB -0.489 18.674 19.000 0.273 0.000 0.823 129 A HN 0.587 nan 8.150 nan 0.000 0.442 130 N N -1.088 117.730 118.700 0.197 0.000 2.405 130 N HA 0.035 4.771 4.740 -0.007 0.000 0.175 130 N C 1.313 176.866 175.510 0.071 0.000 1.051 130 N CA 0.761 53.886 53.050 0.126 0.000 0.899 130 N CB 0.168 38.694 38.487 0.064 0.000 1.000 130 N HN 0.360 nan 8.380 nan 0.000 0.451 131 K N -0.412 119.967 120.400 -0.036 0.000 2.344 131 K HA 0.369 4.685 4.320 -0.007 0.000 0.200 131 K C 1.069 177.469 176.600 -0.333 0.000 1.132 131 K CA 0.546 56.677 56.287 -0.260 0.000 0.935 131 K CB 0.929 32.983 32.500 -0.743 0.000 1.089 131 K HN 0.170 nan 8.250 nan 0.000 0.496 132 G N 1.319 109.912 108.800 -0.346 0.000 2.357 132 G HA2 0.013 3.969 3.960 -0.007 0.000 0.289 132 G HA3 0.013 3.969 3.960 -0.007 0.000 0.289 132 G C -3.140 171.439 174.900 -0.535 0.000 1.302 132 G CA -1.164 43.409 45.100 -0.879 0.000 0.936 132 G HN -0.223 nan 8.290 nan 0.000 0.513 133 P HA 0.377 nan 4.420 nan 0.000 0.265 133 P C -0.272 176.999 177.300 -0.050 0.000 1.187 133 P CA -0.088 62.911 63.100 -0.169 0.000 0.766 133 P CB 0.951 32.573 31.700 -0.129 0.000 0.820 134 V N 2.893 122.836 119.914 0.050 0.000 2.588 134 V HA 0.221 4.337 4.120 -0.007 0.000 0.304 134 V C 0.138 176.293 176.094 0.101 0.000 1.042 134 V CA -0.503 61.858 62.300 0.102 0.000 0.877 134 V CB 1.923 33.796 31.823 0.084 0.000 0.996 134 V HN 0.420 nan 8.190 nan 0.000 0.425 135 S N 3.729 119.529 115.700 0.167 0.000 2.531 135 S HA 0.526 4.992 4.470 -0.007 0.000 0.279 135 S C -0.089 174.560 174.600 0.082 0.000 1.305 135 S CA -0.373 57.906 58.200 0.131 0.000 1.058 135 S CB 0.977 64.301 63.200 0.207 0.000 0.899 135 S HN 0.898 nan 8.310 nan 0.000 0.493 136 V N 0.743 120.667 119.914 0.017 0.000 3.078 136 V HA 1.013 5.128 4.120 -0.007 0.000 0.311 136 V C 0.143 176.229 176.094 -0.012 0.000 1.138 136 V CA -1.045 61.256 62.300 0.001 0.000 1.007 136 V CB 1.605 33.385 31.823 -0.072 0.000 1.045 136 V HN 0.792 nan 8.190 nan 0.000 0.432 137 G N 0.709 109.532 108.800 0.038 0.000 2.389 137 G HA2 0.716 4.672 3.960 -0.007 0.000 0.317 137 G HA3 0.716 4.672 3.960 -0.007 0.000 0.317 137 G C -0.528 174.377 174.900 0.009 0.000 1.137 137 G CA -0.180 44.933 45.100 0.022 0.000 0.870 137 G HN 1.849 nan 8.290 nan 0.000 0.496 138 V N -0.866 119.030 119.914 -0.030 0.000 3.040 138 V HA 0.640 4.756 4.120 -0.007 0.000 0.312 138 V C -0.946 175.102 176.094 -0.078 0.000 1.115 138 V CA -1.330 60.946 62.300 -0.039 0.000 0.998 138 V CB 2.243 34.042 31.823 -0.041 0.000 1.042 138 V HN 0.548 nan 8.190 nan 0.000 0.433 139 D N 2.333 122.689 120.400 -0.073 0.000 2.422 139 D HA 0.549 5.185 4.640 -0.007 0.000 0.227 139 D C 0.551 176.688 176.300 -0.271 0.000 1.190 139 D CA 0.325 54.263 54.000 -0.104 0.000 0.905 139 D CB 1.117 41.929 40.800 0.021 0.000 1.034 139 D HN 0.990 nan 8.370 nan 0.000 0.507 140 A N 4.326 126.827 122.820 -0.532 0.000 2.610 140 A HA 0.172 4.488 4.320 -0.007 0.000 0.286 140 A C 1.519 178.679 177.584 -0.707 0.000 1.306 140 A CA -0.391 50.974 52.037 -1.120 0.000 0.942 140 A CB 0.019 17.992 19.000 -1.711 0.000 1.112 140 A HN 0.514 nan 8.150 nan 0.000 0.527 141 R N -0.471 119.739 120.500 -0.484 0.000 2.240 141 R HA 0.074 4.410 4.340 -0.007 0.000 0.203 141 R C -0.360 175.805 176.300 -0.226 0.000 1.011 141 R CA 0.433 56.322 56.100 -0.351 0.000 1.007 141 R CB -0.117 29.919 30.300 -0.441 0.000 0.911 141 R HN 0.644 nan 8.270 nan 0.000 0.468 142 H N 0.497 119.613 119.070 0.077 0.000 2.548 142 H HA 0.115 4.667 4.556 -0.007 0.000 0.331 142 H C -1.674 173.856 175.328 0.338 0.000 1.093 142 H CA -2.088 54.081 56.048 0.203 0.000 1.367 142 H CB 1.032 30.901 29.762 0.180 0.000 1.455 142 H HN -0.207 nan 8.280 nan 0.000 0.519 143 P HA -0.284 nan 4.420 nan 0.000 0.218 143 P C 1.511 179.135 177.300 0.540 0.000 1.152 143 P CA 2.082 65.517 63.100 0.558 0.000 0.857 143 P CB 0.157 32.056 31.700 0.332 0.000 0.787 144 S N -1.874 114.099 115.700 0.455 0.000 2.399 144 S HA -0.210 4.255 4.470 -0.007 0.000 0.231 144 S C 1.881 176.777 174.600 0.492 0.000 1.022 144 S CA 0.833 59.310 58.200 0.462 0.000 0.983 144 S CB -1.749 61.728 63.200 0.461 0.000 0.803 144 S HN 0.069 nan 8.310 nan 0.000 0.480 145 F N 1.964 122.046 119.950 0.221 0.000 2.102 145 F HA 0.035 4.558 4.527 -0.006 0.000 0.298 145 F C 1.719 177.576 175.800 0.096 0.000 1.105 145 F CA 1.304 59.217 58.000 -0.144 0.000 1.239 145 F CB -0.439 38.324 39.000 -0.395 0.000 0.991 145 F HN 0.180 nan 8.300 nan 0.000 0.474 146 F N -0.038 120.258 119.950 0.578 0.000 2.216 146 F HA -0.145 4.378 4.527 -0.007 0.000 0.300 146 F C 1.897 177.911 175.800 0.358 0.000 1.085 146 F CA 0.907 59.235 58.000 0.548 0.000 1.326 146 F CB -0.670 38.531 39.000 0.334 0.000 1.027 146 F HN -0.087 nan 8.300 nan 0.000 0.497 147 L N -1.295 120.179 121.223 0.418 0.000 2.607 147 L HA 0.043 4.379 4.340 -0.007 0.000 0.228 147 L C 0.127 177.077 176.870 0.134 0.000 1.123 147 L CA -0.401 54.589 54.840 0.250 0.000 0.890 147 L CB -0.571 41.629 42.059 0.234 0.000 1.103 147 L HN 0.103 nan 8.230 nan 0.000 0.468 148 Y N 1.115 121.383 120.300 -0.055 0.000 2.620 148 Y HA -0.041 4.506 4.550 -0.006 0.000 0.330 148 Y C 1.201 176.943 175.900 -0.262 0.000 1.186 148 Y CA 0.371 58.365 58.100 -0.177 0.000 1.467 148 Y CB 0.415 38.634 38.460 -0.401 0.000 1.262 148 Y HN -0.002 nan 8.280 nan 0.000 0.550 149 R N 2.582 122.552 120.500 -0.883 0.000 2.302 149 R HA 0.215 4.551 4.340 -0.007 0.000 0.187 149 R C -0.255 175.507 176.300 -0.897 0.000 0.904 149 R CA 0.920 56.605 56.100 -0.691 0.000 1.105 149 R CB -0.209 29.890 30.300 -0.335 0.000 1.239 149 R HN 0.705 nan 8.270 nan 0.000 0.620 150 S N -1.664 113.461 115.700 -0.959 0.000 2.688 150 S HA 0.702 5.168 4.470 -0.007 0.000 0.275 150 S C 0.313 174.747 174.600 -0.276 0.000 1.175 150 S CA -0.105 57.773 58.200 -0.538 0.000 0.818 150 S CB 2.101 65.145 63.200 -0.261 0.000 1.157 150 S HN 0.548 nan 8.310 nan 0.000 0.482 151 G N -0.434 108.331 108.800 -0.059 0.000 2.542 151 G HA2 -0.031 3.925 3.960 -0.007 0.000 0.235 151 G HA3 -0.031 3.925 3.960 -0.007 0.000 0.235 151 G C -0.897 174.108 174.900 0.176 0.000 1.286 151 G CA -0.311 44.816 45.100 0.045 0.000 0.904 151 G HN 1.740 nan 8.290 nan 0.000 0.577 152 V N 0.682 120.704 119.914 0.180 0.000 2.357 152 V HA 0.474 4.590 4.120 -0.007 0.000 0.284 152 V C -0.093 176.176 176.094 0.292 0.000 1.018 152 V CA -0.499 61.928 62.300 0.211 0.000 0.841 152 V CB 1.362 33.278 31.823 0.154 0.000 0.991 152 V HN 0.850 nan 8.190 nan 0.000 0.437 153 Y N 6.213 126.614 120.300 0.167 0.000 2.537 153 Y HA 0.319 4.864 4.550 -0.007 0.000 0.339 153 Y C -0.800 175.236 175.900 0.227 0.000 1.066 153 Y CA -0.183 58.015 58.100 0.163 0.000 1.357 153 Y CB 0.131 38.547 38.460 -0.074 0.000 1.175 153 Y HN 0.634 nan 8.280 nan 0.000 0.525 154 Y N 5.849 125.943 120.300 -0.343 0.000 2.329 154 Y HA 0.404 4.950 4.550 -0.007 0.000 0.328 154 Y C -1.395 174.267 175.900 -0.397 0.000 0.992 154 Y CA -1.035 56.801 58.100 -0.440 0.000 1.151 154 Y CB 1.072 39.333 38.460 -0.332 0.000 1.150 154 Y HN 0.630 nan 8.280 nan 0.000 0.450 155 E N 8.596 128.360 120.200 -0.728 0.000 2.186 155 E HA 0.462 4.807 4.350 -0.007 0.000 0.255 155 E C -2.445 173.878 176.600 -0.462 0.000 0.881 155 E CA -2.937 53.161 56.400 -0.504 0.000 0.752 155 E CB 1.626 31.078 29.700 -0.413 0.000 1.176 155 E HN 0.377 nan 8.360 nan 0.000 0.421 156 P HA -0.194 nan 4.420 nan 0.000 0.217 156 P C 0.834 178.026 177.300 -0.179 0.000 1.148 156 P CA 1.501 64.489 63.100 -0.187 0.000 0.834 156 P CB 0.188 31.874 31.700 -0.023 0.000 0.783 157 S N -3.028 112.524 115.700 -0.246 0.000 2.603 157 S HA 0.000 4.466 4.470 -0.007 0.000 0.220 157 S C 0.913 175.175 174.600 -0.563 0.000 0.967 157 S CA -0.357 57.651 58.200 -0.321 0.000 0.920 157 S CB -1.472 61.544 63.200 -0.307 0.000 0.773 157 S HN 0.057 nan 8.310 nan 0.000 0.529 158 c N 3.381 121.681 118.600 -0.500 0.000 2.676 158 c HA 0.589 5.155 4.570 -0.007 0.000 0.416 158 c C 1.327 175.332 174.090 -0.141 0.000 1.299 158 c CA 0.196 56.299 56.329 -0.377 0.000 2.048 158 c CB 0.122 42.349 42.510 -0.471 0.000 2.713 158 c HN 0.764 nan 8.230 nan 0.000 0.624 159 T N 1.683 116.251 114.554 0.024 0.000 2.910 159 T HA 0.404 4.750 4.350 -0.007 0.000 0.287 159 T C -0.017 174.711 174.700 0.046 0.000 1.050 159 T CA -0.520 61.610 62.100 0.050 0.000 1.011 159 T CB 1.345 70.275 68.868 0.103 0.000 1.195 159 T HN 0.516 nan 8.240 nan 0.000 0.540 160 Q N 0.350 120.197 119.800 0.077 0.000 2.320 160 Q HA 0.318 4.654 4.340 -0.007 0.000 0.201 160 Q C -0.140 175.955 176.000 0.158 0.000 0.910 160 Q CA 0.030 55.897 55.803 0.107 0.000 0.946 160 Q CB 0.027 28.856 28.738 0.153 0.000 1.062 160 Q HN 0.470 nan 8.270 nan 0.000 0.503 161 N N 1.092 119.870 118.700 0.129 0.000 2.439 161 N HA 0.097 4.833 4.740 -0.007 0.000 0.243 161 N C -0.584 174.982 175.510 0.093 0.000 1.088 161 N CA -0.028 53.100 53.050 0.129 0.000 0.940 161 N CB 1.302 39.843 38.487 0.089 0.000 1.180 161 N HN 0.033 nan 8.380 nan 0.000 0.505 162 V N 0.817 120.807 119.914 0.128 0.000 2.607 162 V HA 0.418 4.534 4.120 -0.007 0.000 0.289 162 V C 0.764 176.867 176.094 0.014 0.000 1.053 162 V CA -0.503 61.842 62.300 0.074 0.000 0.996 162 V CB 1.292 33.200 31.823 0.142 0.000 0.995 162 V HN 0.784 nan 8.190 nan 0.000 0.476 163 N N 0.807 119.496 118.700 -0.018 0.000 2.082 163 N HA 0.229 4.965 4.740 -0.007 0.000 0.228 163 N C -0.290 175.237 175.510 0.029 0.000 1.341 163 N CA -0.490 52.544 53.050 -0.027 0.000 0.873 163 N CB 0.354 38.811 38.487 -0.051 0.000 1.137 163 N HN 0.886 nan 8.380 nan 0.000 0.505 164 H N -0.167 118.827 119.070 -0.126 0.000 3.017 164 H HA 0.495 5.047 4.556 -0.007 0.000 0.340 164 H C -0.839 174.414 175.328 -0.124 0.000 1.014 164 H CA -0.599 55.364 56.048 -0.141 0.000 1.341 164 H CB 1.699 31.298 29.762 -0.270 0.000 1.739 164 H HN 0.238 nan 8.280 nan 0.000 0.506 165 G N 3.552 112.095 108.800 -0.428 0.000 2.339 165 G HA2 0.531 4.487 3.960 -0.007 0.000 0.287 165 G HA3 0.531 4.487 3.960 -0.007 0.000 0.287 165 G C -0.461 174.138 174.900 -0.503 0.000 1.163 165 G CA 0.214 45.117 45.100 -0.328 0.000 0.872 165 G HN 0.709 nan 8.290 nan 0.000 0.464 166 V N 0.491 120.219 119.914 -0.310 0.000 3.105 166 V HA 0.855 4.971 4.120 -0.007 0.000 0.311 166 V C -1.181 174.844 176.094 -0.115 0.000 1.287 166 V CA -1.376 60.768 62.300 -0.260 0.000 1.066 166 V CB 1.768 33.450 31.823 -0.236 0.000 1.105 166 V HN 0.681 nan 8.190 nan 0.000 0.462 167 L N 0.829 122.011 121.223 -0.068 0.000 2.404 167 L HA 0.721 5.057 4.340 -0.007 0.000 0.272 167 L C -0.695 176.222 176.870 0.077 0.000 0.980 167 L CA -0.326 54.520 54.840 0.009 0.000 0.836 167 L CB 1.738 43.807 42.059 0.016 0.000 1.238 167 L HN 0.636 nan 8.230 nan 0.000 0.408 168 V N 6.146 126.115 119.914 0.092 0.000 2.405 168 V HA 0.121 4.237 4.120 -0.007 0.000 0.264 168 V C 1.012 177.258 176.094 0.254 0.000 1.048 168 V CA 0.288 62.696 62.300 0.180 0.000 0.966 168 V CB 1.019 32.897 31.823 0.091 0.000 1.015 168 V HN 0.684 nan 8.190 nan 0.000 0.477 169 V N 2.152 122.267 119.914 0.334 0.000 3.578 169 V HA 0.798 4.914 4.120 -0.007 0.000 0.290 169 V C 0.702 177.070 176.094 0.456 0.000 1.376 169 V CA 0.722 63.256 62.300 0.390 0.000 1.083 169 V CB -0.195 31.853 31.823 0.375 0.000 0.911 169 V HN 0.944 nan 8.190 nan 0.000 0.433 170 G N -0.083 108.966 108.800 0.415 0.000 2.321 170 G HA2 0.544 4.500 3.960 -0.007 0.000 0.296 170 G HA3 0.544 4.500 3.960 -0.007 0.000 0.296 170 G C -1.631 173.481 174.900 0.354 0.000 1.287 170 G CA -0.108 45.148 45.100 0.259 0.000 0.846 170 G HN 1.011 nan 8.290 nan 0.000 0.508 171 Y N -2.419 117.899 120.300 0.029 0.000 2.656 171 Y HA 0.885 5.431 4.550 -0.007 0.000 0.334 171 Y C 0.223 175.771 175.900 -0.588 0.000 1.179 171 Y CA -0.553 57.349 58.100 -0.329 0.000 1.050 171 Y CB 1.185 39.375 38.460 -0.450 0.000 1.308 171 Y HN 1.957 nan 8.280 nan 0.000 0.456 172 G N 0.199 108.466 108.800 -0.888 0.000 2.364 172 G HA2 0.441 4.397 3.960 -0.007 0.000 0.286 172 G HA3 0.441 4.397 3.960 -0.007 0.000 0.286 172 G C -2.467 172.038 174.900 -0.657 0.000 1.241 172 G CA -0.397 44.296 45.100 -0.678 0.000 0.887 172 G HN 1.183 nan 8.290 nan 0.000 0.484 173 D N -0.966 119.343 120.400 -0.150 0.000 2.819 173 D HA 0.567 5.203 4.640 -0.007 0.000 0.232 173 D C -1.609 174.855 176.300 0.273 0.000 1.160 173 D CA -0.601 53.447 54.000 0.080 0.000 0.858 173 D CB 2.737 43.533 40.800 -0.006 0.000 1.610 173 D HN 0.737 nan 8.370 nan 0.000 0.481 174 L N 1.344 122.726 121.223 0.264 0.000 2.446 174 L HA 0.377 4.713 4.340 -0.007 0.000 0.268 174 L C -0.638 176.274 176.870 0.070 0.000 0.975 174 L CA -0.031 54.892 54.840 0.138 0.000 0.848 174 L CB 0.581 42.667 42.059 0.046 0.000 1.225 174 L HN 0.675 nan 8.230 nan 0.000 0.410 175 N N 4.133 122.856 118.700 0.038 0.000 2.740 175 N HA -0.183 4.553 4.740 -0.007 0.000 0.248 175 N C 0.887 176.403 175.510 0.011 0.000 1.062 175 N CA 0.824 53.884 53.050 0.016 0.000 0.704 175 N CB -1.009 37.482 38.487 0.007 0.000 0.968 175 N HN 1.332 nan 8.380 nan 0.000 0.547 176 G N -1.267 107.541 108.800 0.013 0.000 2.179 176 G HA2 -0.336 3.620 3.960 -0.007 0.000 0.260 176 G HA3 -0.336 3.620 3.960 -0.007 0.000 0.260 176 G C -0.206 174.691 174.900 -0.006 0.000 0.977 176 G CA 0.464 45.562 45.100 -0.003 0.000 0.641 176 G HN 0.289 nan 8.290 nan 0.000 0.533 177 K N 1.269 121.683 120.400 0.024 0.000 2.307 177 K HA 0.408 4.724 4.320 -0.007 0.000 0.263 177 K C 0.210 176.854 176.600 0.073 0.000 0.973 177 K CA -0.506 55.797 56.287 0.028 0.000 0.846 177 K CB 1.629 34.155 32.500 0.043 0.000 1.100 177 K HN 0.515 nan 8.250 nan 0.000 0.438 178 E N 2.327 122.523 120.200 -0.007 0.000 2.373 178 E HA 0.130 4.476 4.350 -0.007 0.000 0.267 178 E C -0.534 176.052 176.600 -0.022 0.000 1.032 178 E CA -0.109 56.238 56.400 -0.088 0.000 0.889 178 E CB 0.484 30.070 29.700 -0.189 0.000 0.984 178 E HN 0.434 nan 8.360 nan 0.000 0.425 179 Y N -0.740 119.478 120.300 -0.136 0.000 2.588 179 Y HA 0.557 5.103 4.550 -0.007 0.000 0.343 179 Y C -1.638 174.175 175.900 -0.146 0.000 1.065 179 Y CA -1.667 56.393 58.100 -0.067 0.000 1.038 179 Y CB 0.758 39.252 38.460 0.055 0.000 1.297 179 Y HN 0.434 nan 8.280 nan 0.000 0.467 180 W N 3.294 124.781 121.300 0.311 0.000 2.469 180 W HA 0.587 5.243 4.660 -0.006 0.000 0.320 180 W C -1.052 175.734 176.519 0.445 0.000 1.086 180 W CA -0.878 56.641 57.345 0.290 0.000 1.211 180 W CB 1.827 31.419 29.460 0.220 0.000 1.298 180 W HN 0.513 nan 8.180 nan 0.000 0.525 181 L N 5.030 126.653 121.223 0.666 0.000 2.261 181 L HA 0.525 4.861 4.340 -0.007 0.000 0.289 181 L C -0.724 176.417 176.870 0.451 0.000 1.059 181 L CA -0.379 54.779 54.840 0.530 0.000 0.816 181 L CB 0.365 42.692 42.059 0.446 0.000 1.191 181 L HN 0.194 nan 8.230 nan 0.000 0.431 182 V N 5.674 125.824 119.914 0.394 0.000 2.409 182 V HA 0.380 4.496 4.120 -0.007 0.000 0.291 182 V C 0.021 176.232 176.094 0.195 0.000 1.020 182 V CA -0.902 61.557 62.300 0.264 0.000 0.848 182 V CB 1.573 33.504 31.823 0.180 0.000 0.990 182 V HN 0.654 nan 8.190 nan 0.000 0.430 183 K N 4.087 124.514 120.400 0.045 0.000 2.285 183 K HA 0.302 4.618 4.320 -0.007 0.000 0.286 183 K C -0.233 176.177 176.600 -0.316 0.000 1.072 183 K CA -0.307 55.771 56.287 -0.349 0.000 0.913 183 K CB 0.571 32.931 32.500 -0.234 0.000 1.067 183 K HN 0.706 nan 8.250 nan 0.000 0.479 184 N N 0.765 119.225 118.700 -0.400 0.000 2.478 184 N HA 0.177 4.913 4.740 -0.007 0.000 0.275 184 N C -0.563 174.650 175.510 -0.496 0.000 1.221 184 N CA -0.455 52.298 53.050 -0.494 0.000 0.979 184 N CB 1.316 39.351 38.487 -0.753 0.000 1.202 184 N HN 0.489 nan 8.380 nan 0.000 0.564 185 S N -0.369 114.998 115.700 -0.556 0.000 2.592 185 S HA 0.282 4.748 4.470 -0.007 0.000 0.243 185 S C -0.658 173.796 174.600 -0.244 0.000 1.160 185 S CA -0.676 57.213 58.200 -0.518 0.000 1.145 185 S CB -0.524 62.262 63.200 -0.689 0.000 0.909 185 S HN 0.524 nan 8.310 nan 0.000 0.487 186 W N 2.223 123.329 121.300 -0.325 0.000 2.764 186 W HA 0.626 5.282 4.660 -0.007 0.000 0.427 186 W C 1.116 177.686 176.519 0.086 0.000 0.896 186 W CA -0.696 56.519 57.345 -0.217 0.000 2.307 186 W CB -0.563 28.781 29.460 -0.194 0.000 1.192 186 W HN 0.721 nan 8.180 nan 0.000 0.731 187 G N 0.524 109.461 108.800 0.228 0.000 2.782 187 G HA2 -0.333 3.623 3.960 -0.007 0.000 0.228 187 G HA3 -0.333 3.623 3.960 -0.007 0.000 0.228 187 G C 0.303 175.254 174.900 0.085 0.000 1.372 187 G CA 0.106 45.337 45.100 0.219 0.000 0.862 187 G HN 0.406 nan 8.290 nan 0.000 0.547 188 H N 0.164 119.337 119.070 0.171 0.000 2.529 188 H HA 0.076 4.628 4.556 -0.007 0.000 0.277 188 H C 2.373 177.797 175.328 0.159 0.000 0.999 188 H CA 1.008 57.145 56.048 0.148 0.000 1.256 188 H CB 0.172 29.994 29.762 0.101 0.000 1.402 188 H HN 0.454 nan 8.280 nan 0.000 0.566 189 N N 0.626 119.492 118.700 0.277 0.000 2.244 189 N HA -0.150 4.586 4.740 -0.007 0.000 0.183 189 N C 0.274 175.932 175.510 0.247 0.000 1.016 189 N CA 0.095 53.279 53.050 0.223 0.000 0.866 189 N CB -0.029 38.581 38.487 0.205 0.000 0.980 189 N HN 0.181 nan 8.380 nan 0.000 0.430 190 F N 1.792 121.858 119.950 0.194 0.000 2.538 190 F HA 0.287 4.810 4.527 -0.006 0.000 0.371 190 F C 1.330 177.212 175.800 0.135 0.000 1.087 190 F CA 0.775 58.894 58.000 0.198 0.000 1.250 190 F CB 0.262 39.419 39.000 0.260 0.000 1.110 190 F HN 0.330 nan 8.300 nan 0.000 0.570 191 G N 5.405 113.733 108.800 -0.786 0.000 2.614 191 G HA2 -0.330 3.626 3.960 -0.007 0.000 0.303 191 G HA3 -0.330 3.626 3.960 -0.007 0.000 0.303 191 G C -0.252 174.523 174.900 -0.208 0.000 1.270 191 G CA 0.420 45.144 45.100 -0.628 0.000 0.988 191 G HN 0.810 nan 8.290 nan 0.000 0.551 192 E N 2.076 122.259 120.200 -0.029 0.000 1.924 192 E HA 0.357 4.703 4.350 -0.007 0.000 0.261 192 E C -0.013 176.702 176.600 0.193 0.000 1.088 192 E CA 0.026 56.459 56.400 0.056 0.000 0.909 192 E CB 0.238 29.979 29.700 0.069 0.000 1.112 192 E HN 0.431 nan 8.360 nan 0.000 0.425 193 E N 1.221 121.529 120.200 0.179 0.000 2.440 193 E HA -0.272 4.074 4.350 -0.007 0.000 0.246 193 E C 0.760 177.544 176.600 0.308 0.000 1.165 193 E CA 1.022 57.597 56.400 0.292 0.000 0.726 193 E CB -1.675 28.210 29.700 0.308 0.000 1.271 193 E HN 1.041 nan 8.360 nan 0.000 0.397 194 G N -1.447 107.485 108.800 0.219 0.000 2.176 194 G HA2 -0.328 3.628 3.960 -0.007 0.000 0.232 194 G HA3 -0.328 3.628 3.960 -0.007 0.000 0.232 194 G C -0.130 174.765 174.900 -0.008 0.000 0.986 194 G CA 0.255 45.420 45.100 0.107 0.000 0.643 194 G HN 0.240 nan 8.290 nan 0.000 0.522 195 Y N -0.407 120.001 120.300 0.181 0.000 2.457 195 Y HA 0.780 5.326 4.550 -0.006 0.000 0.333 195 Y C 0.427 176.402 175.900 0.126 0.000 1.119 195 Y CA -0.978 57.214 58.100 0.153 0.000 1.143 195 Y CB 1.794 40.318 38.460 0.107 0.000 1.230 195 Y HN 0.240 nan 8.280 nan 0.000 0.469 196 I N 2.781 123.477 120.570 0.209 0.000 2.533 196 I HA 0.471 4.637 4.170 -0.007 0.000 0.290 196 I C -1.113 174.986 176.117 -0.031 0.000 1.056 196 I CA -0.875 60.335 61.300 -0.150 0.000 1.057 196 I CB 1.055 38.742 38.000 -0.522 0.000 1.240 196 I HN 0.600 nan 8.210 nan 0.000 0.423 197 R N 8.114 128.578 120.500 -0.059 0.000 2.216 197 R HA 0.505 4.841 4.340 -0.007 0.000 0.332 197 R C -0.965 175.412 176.300 0.129 0.000 1.056 197 R CA -0.290 55.852 56.100 0.069 0.000 0.901 197 R CB 1.018 31.230 30.300 -0.145 0.000 1.039 197 R HN 0.586 nan 8.270 nan 0.000 0.456 198 M N 1.843 121.634 119.600 0.319 0.000 2.436 198 M HA 0.340 4.816 4.480 -0.007 0.000 0.331 198 M C 0.159 176.737 176.300 0.464 0.000 1.135 198 M CA -0.829 54.721 55.300 0.417 0.000 0.987 198 M CB 2.144 35.011 32.600 0.444 0.000 1.687 198 M HN 0.617 nan 8.290 nan 0.000 0.445 199 A N 3.115 126.175 122.820 0.400 0.000 2.584 199 A HA 0.133 4.449 4.320 -0.007 0.000 0.239 199 A C -0.037 177.730 177.584 0.305 0.000 1.043 199 A CA 0.537 52.726 52.037 0.255 0.000 0.756 199 A CB -0.000 19.051 19.000 0.086 0.000 0.963 199 A HN 0.905 nan 8.150 nan 0.000 0.511 200 R N 2.490 123.045 120.500 0.091 0.000 2.711 200 R HA 0.365 4.701 4.340 -0.007 0.000 0.284 200 R C -0.224 176.056 176.300 -0.033 0.000 0.968 200 R CA -0.568 55.490 56.100 -0.070 0.000 0.924 200 R CB 0.534 30.399 30.300 -0.725 0.000 1.162 200 R HN 0.841 nan 8.270 nan 0.000 0.465 201 N N 2.478 121.208 118.700 0.050 0.000 2.727 201 N HA -0.158 4.578 4.740 -0.007 0.000 0.249 201 N C -1.184 174.357 175.510 0.051 0.000 1.048 201 N CA 0.905 53.977 53.050 0.037 0.000 0.714 201 N CB -0.398 38.061 38.487 -0.047 0.000 0.959 201 N HN 0.602 nan 8.380 nan 0.000 0.544 202 K N 0.093 120.565 120.400 0.121 0.000 3.205 202 K HA 0.332 4.648 4.320 -0.007 0.000 0.202 202 K C 0.891 177.615 176.600 0.206 0.000 1.160 202 K CA 0.210 56.577 56.287 0.132 0.000 0.995 202 K CB 0.090 32.669 32.500 0.132 0.000 1.041 202 K HN 0.406 nan 8.250 nan 0.000 0.507 203 G N 2.685 111.576 108.800 0.151 0.000 2.298 203 G HA2 -0.327 3.629 3.960 -0.007 0.000 0.287 203 G HA3 -0.327 3.629 3.960 -0.007 0.000 0.287 203 G C 0.162 175.152 174.900 0.150 0.000 1.075 203 G CA 0.376 45.560 45.100 0.139 0.000 0.960 203 G HN 0.583 nan 8.290 nan 0.000 0.502 204 N N -0.494 118.293 118.700 0.146 0.000 2.688 204 N HA -0.242 4.494 4.740 -0.007 0.000 0.258 204 N C 0.187 175.783 175.510 0.144 0.000 1.016 204 N CA 1.451 54.562 53.050 0.103 0.000 0.747 204 N CB -1.597 36.875 38.487 -0.025 0.000 0.895 204 N HN 0.969 nan 8.380 nan 0.000 0.543 205 H N 0.994 120.147 119.070 0.139 0.000 2.929 205 H HA 0.134 4.686 4.556 -0.006 0.000 0.317 205 H C 0.904 176.307 175.328 0.125 0.000 1.031 205 H CA 1.302 57.430 56.048 0.134 0.000 1.466 205 H CB 0.300 30.184 29.762 0.203 0.000 1.482 205 H HN 0.623 nan 8.280 nan 0.000 0.561 206 c N 3.208 121.586 118.600 -0.369 0.000 4.297 206 c HA -0.203 4.363 4.570 -0.007 0.000 0.290 206 c C 1.612 175.682 174.090 -0.034 0.000 1.444 206 c CA 0.985 57.204 56.329 -0.184 0.000 1.982 206 c CB -2.454 39.995 42.510 -0.102 0.000 1.276 206 c HN 1.252 nan 8.230 nan 0.000 0.797 207 G N -0.480 108.310 108.800 -0.017 0.000 2.179 207 G HA2 -0.351 3.605 3.960 -0.007 0.000 0.257 207 G HA3 -0.351 3.605 3.960 -0.007 0.000 0.257 207 G C 0.558 175.423 174.900 -0.059 0.000 1.010 207 G CA 0.555 45.642 45.100 -0.021 0.000 0.736 207 G HN 1.025 nan 8.290 nan 0.000 0.513 208 I N -0.132 120.407 120.570 -0.051 0.000 2.264 208 I HA 0.096 4.262 4.170 -0.007 0.000 0.248 208 I C 2.385 178.357 176.117 -0.242 0.000 1.111 208 I CA 2.347 63.577 61.300 -0.117 0.000 1.382 208 I CB 0.049 37.993 38.000 -0.092 0.000 1.060 208 I HN 0.432 nan 8.210 nan 0.000 0.418 209 A N -1.243 121.420 122.820 -0.262 0.000 2.460 209 A HA 0.223 4.539 4.320 -0.007 0.000 0.258 209 A C 1.971 179.287 177.584 -0.446 0.000 1.300 209 A CA 0.253 52.098 52.037 -0.321 0.000 0.913 209 A CB -0.257 18.586 19.000 -0.262 0.000 1.031 209 A HN 0.356 nan 8.150 nan 0.000 0.512 210 S N -0.304 115.104 115.700 -0.487 0.000 2.355 210 S HA 0.050 4.516 4.470 -0.007 0.000 0.222 210 S C 0.023 174.113 174.600 -0.850 0.000 1.031 210 S CA 1.137 58.817 58.200 -0.867 0.000 0.993 210 S CB -0.236 62.725 63.200 -0.397 0.000 0.859 210 S HN 0.556 nan 8.310 nan 0.000 0.453 211 F N 1.494 121.428 119.950 -0.027 0.000 2.584 211 F HA 0.418 4.941 4.527 -0.006 0.000 0.328 211 F C -2.989 172.824 175.800 0.022 0.000 1.407 211 F CA -2.388 55.638 58.000 0.044 0.000 1.145 211 F CB 1.032 40.083 39.000 0.085 0.000 1.440 211 F HN -0.052 nan 8.300 nan 0.000 0.580 212 P HA 0.464 nan 4.420 nan 0.000 0.288 212 P C -0.566 176.837 177.300 0.171 0.000 1.267 212 P CA -0.411 62.744 63.100 0.091 0.000 0.815 212 P CB 1.877 33.577 31.700 0.001 0.000 0.989 213 S N 1.431 117.266 115.700 0.224 0.000 2.550 213 S HA 0.814 5.280 4.470 -0.007 0.000 0.270 213 S C -1.533 173.271 174.600 0.340 0.000 1.145 213 S CA -0.785 57.584 58.200 0.281 0.000 0.852 213 S CB 1.165 64.589 63.200 0.374 0.000 1.119 213 S HN 0.514 nan 8.310 nan 0.000 0.465 214 Y N -1.036 119.333 120.300 0.116 0.000 2.504 214 Y HA 0.887 5.434 4.550 -0.006 0.000 0.344 214 Y C -3.391 172.310 175.900 -0.332 0.000 1.023 214 Y CA -2.522 55.523 58.100 -0.092 0.000 1.020 214 Y CB 1.515 39.934 38.460 -0.067 0.000 1.282 214 Y HN 0.564 nan 8.280 nan 0.000 0.454 215 P HA 0.410 nan 4.420 nan 0.000 0.280 215 P C -1.293 175.891 177.300 -0.193 0.000 1.272 215 P CA -0.345 62.371 63.100 -0.641 0.000 0.819 215 P CB 2.219 33.340 31.700 -0.966 0.000 1.122 216 E N -0.053 120.059 120.200 -0.147 0.000 2.317 216 E HA 0.442 4.788 4.350 -0.007 0.000 0.270 216 E C -0.101 176.465 176.600 -0.056 0.000 0.885 216 E CA -0.925 55.445 56.400 -0.051 0.000 0.760 216 E CB 1.964 31.660 29.700 -0.008 0.000 1.227 216 E HN 0.323 nan 8.360 nan 0.000 0.434 217 I N 0.000 120.549 120.570 -0.035 0.000 2.984 217 I HA 0.000 4.166 4.170 -0.007 0.000 0.288 217 I CA 0.000 61.285 61.300 -0.025 0.000 1.566 217 I CB 0.000 37.990 38.000 -0.016 0.000 1.214 217 I HN 0.000 nan 8.210 nan 0.000 0.494