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 1ff5_1_B DATA FIRST_RESID -1 DATA SEQUENCE MXDWVIPPIS CPENEKGEFP KNLVQIKSNR DKETKVFYSI TGQGADKPPV DATA SEQUENCE GVFIIERETG WLKVTQPLDR EAIAKYILYS HAVSSNGEAV EDPMEIVITV DATA SEQUENCE TDQNDNRPEF TQEVFEGSVA EGAVPGTSVM KVSATDADDD VNTYNAAIAY DATA SEQUENCE TIVSQDPELP HKNMFTVNRD TGVISVLTSG LDRESYPTYT LVVQAADLQG DATA SEQUENCE EGLSTTAKAV ITVKDINDNA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 -1 M C 0.000 176.286 176.300 -0.024 0.000 1.140 -1 M CA 0.000 55.269 55.300 -0.052 0.000 0.988 -1 M CB 0.000 32.562 32.600 -0.063 0.000 1.302 2 W N 1.466 122.750 121.300 -0.027 0.000 2.520 2 W HA 0.338 5.003 4.660 0.008 0.000 0.272 2 W C -0.383 176.124 176.519 -0.020 0.000 0.984 2 W CA 0.188 57.524 57.345 -0.014 0.000 1.314 2 W CB 0.953 30.419 29.460 0.011 0.000 0.945 2 W HN -0.019 nan 8.180 nan 0.000 0.596 3 V N 1.387 121.342 119.914 0.069 0.000 2.509 3 V HA 0.637 4.762 4.120 0.008 0.000 0.284 3 V C -0.718 175.337 176.094 -0.065 0.000 1.047 3 V CA -0.475 61.821 62.300 -0.006 0.000 0.952 3 V CB 1.759 33.600 31.823 0.031 0.000 0.988 3 V HN -0.020 nan 8.190 nan 0.000 0.469 4 I N 4.857 125.367 120.570 -0.101 0.000 2.775 4 I HA 0.725 4.899 4.170 0.008 0.000 0.295 4 I C -2.427 173.633 176.117 -0.095 0.000 1.287 4 I CA -1.532 59.701 61.300 -0.111 0.000 1.029 4 I CB 2.687 40.584 38.000 -0.172 0.000 1.282 4 I HN 0.763 nan 8.210 nan 0.000 0.426 5 P HA 0.494 nan 4.420 nan 0.000 0.276 5 P C -2.756 174.498 177.300 -0.077 0.000 1.252 5 P CA -1.584 61.477 63.100 -0.064 0.000 0.802 5 P CB -0.376 31.297 31.700 -0.046 0.000 1.035 6 P HA 0.079 nan 4.420 nan 0.000 0.264 6 P C -0.178 177.084 177.300 -0.064 0.000 1.193 6 P CA 0.353 63.409 63.100 -0.073 0.000 0.763 6 P CB 0.151 31.818 31.700 -0.055 0.000 0.810 7 I N 1.756 122.278 120.570 -0.080 0.000 2.713 7 I HA 0.253 4.427 4.170 0.008 0.000 0.300 7 I C 0.698 176.796 176.117 -0.031 0.000 1.009 7 I CA 0.077 61.340 61.300 -0.062 0.000 1.305 7 I CB 0.877 38.821 38.000 -0.093 0.000 1.430 7 I HN 0.236 nan 8.210 nan 0.000 0.546 8 S N 2.807 118.504 115.700 -0.006 0.000 2.521 8 S HA 0.500 4.975 4.470 0.008 0.000 0.295 8 S C -1.061 173.563 174.600 0.041 0.000 1.098 8 S CA -0.446 57.766 58.200 0.019 0.000 0.999 8 S CB 1.936 65.144 63.200 0.013 0.000 1.034 8 S HN 0.726 nan 8.310 nan 0.000 0.483 9 C N 4.641 123.983 119.300 0.070 0.000 2.535 9 C HA 0.694 5.159 4.460 0.008 0.000 0.319 9 C C -2.919 172.125 174.990 0.089 0.000 1.171 9 C CA -1.745 57.328 59.018 0.092 0.000 1.394 9 C CB 1.238 29.063 27.740 0.143 0.000 1.990 9 C HN 0.579 nan 8.230 nan 0.000 0.466 10 P HA 0.266 nan 4.420 nan 0.000 0.282 10 P C -0.929 176.416 177.300 0.075 0.000 1.249 10 P CA -0.056 63.082 63.100 0.062 0.000 0.806 10 P CB 0.560 32.288 31.700 0.046 0.000 0.984 11 E N 1.767 122.006 120.200 0.065 0.000 2.392 11 E HA 0.080 4.435 4.350 0.008 0.000 0.259 11 E C -0.490 176.146 176.600 0.060 0.000 1.108 11 E CA -0.467 55.971 56.400 0.065 0.000 0.916 11 E CB -0.334 29.395 29.700 0.049 0.000 0.989 11 E HN 0.365 nan 8.360 nan 0.000 0.432 12 N N -0.072 118.665 118.700 0.062 0.000 2.725 12 N HA -0.234 4.511 4.740 0.008 0.000 0.249 12 N C -0.852 174.708 175.510 0.084 0.000 1.103 12 N CA 0.954 54.043 53.050 0.065 0.000 0.707 12 N CB -0.918 37.595 38.487 0.043 0.000 1.043 12 N HN 0.691 nan 8.380 nan 0.000 0.553 13 E N 1.203 121.476 120.200 0.122 0.000 2.392 13 E HA 0.210 4.565 4.350 0.008 0.000 0.259 13 E C 0.386 177.066 176.600 0.134 0.000 1.108 13 E CA -0.202 56.264 56.400 0.111 0.000 0.916 13 E CB 0.647 30.426 29.700 0.131 0.000 0.989 13 E HN 0.337 nan 8.360 nan 0.000 0.432 14 K N 0.756 121.159 120.400 0.005 0.000 2.261 14 K HA 0.837 5.162 4.320 0.008 0.000 0.242 14 K C -0.151 176.286 176.600 -0.271 0.000 1.083 14 K CA -0.407 55.849 56.287 -0.050 0.000 0.880 14 K CB 1.816 34.306 32.500 -0.017 0.000 1.353 14 K HN 0.678 nan 8.250 nan 0.000 0.486 15 G N -0.025 108.606 108.800 -0.281 0.000 2.362 15 G HA2 -0.036 3.929 3.960 0.008 0.000 0.517 15 G HA3 -0.036 3.929 3.960 0.008 0.000 0.517 15 G C -1.623 173.028 174.900 -0.415 0.000 1.256 15 G CA -0.818 44.085 45.100 -0.328 0.000 1.027 15 G HN 0.507 nan 8.290 nan 0.000 0.491 16 E N 0.083 120.073 120.200 -0.350 0.000 2.223 16 E HA 0.537 4.892 4.350 0.008 0.000 0.282 16 E C -0.729 175.666 176.600 -0.342 0.000 1.046 16 E CA 0.017 56.267 56.400 -0.250 0.000 0.857 16 E CB 0.882 30.493 29.700 -0.148 0.000 1.055 16 E HN 0.248 nan 8.360 nan 0.000 0.409 17 F N 3.555 123.479 119.950 -0.043 0.000 2.432 17 F HA 0.356 4.888 4.527 0.007 0.000 0.329 17 F C -1.325 174.446 175.800 -0.047 0.000 1.076 17 F CA -2.118 55.854 58.000 -0.048 0.000 1.018 17 F CB 0.604 39.576 39.000 -0.047 0.000 1.201 17 F HN 0.249 nan 8.300 nan 0.000 0.489 18 P HA 0.295 nan 4.420 nan 0.000 0.281 18 P C -1.570 175.806 177.300 0.127 0.000 1.249 18 P CA -0.662 62.584 63.100 0.244 0.000 0.810 18 P CB 1.237 33.001 31.700 0.106 0.000 1.008 19 K N 1.893 122.397 120.400 0.174 0.000 2.185 19 K HA 0.288 4.612 4.320 0.008 0.000 0.269 19 K C -0.214 176.377 176.600 -0.015 0.000 0.987 19 K CA -0.742 55.551 56.287 0.010 0.000 0.865 19 K CB 0.775 33.273 32.500 -0.004 0.000 1.090 19 K HN 0.304 nan 8.250 nan 0.000 0.450 20 N N 2.731 121.342 118.700 -0.148 0.000 2.429 20 N HA -0.046 4.699 4.740 0.008 0.000 0.271 20 N C 0.473 175.959 175.510 -0.040 0.000 1.272 20 N CA 0.079 52.992 53.050 -0.228 0.000 0.921 20 N CB 0.420 38.494 38.487 -0.688 0.000 1.128 20 N HN 0.461 nan 8.380 nan 0.000 0.481 21 L N 3.601 124.880 121.223 0.095 0.000 2.042 21 L HA 0.308 4.653 4.340 0.008 0.000 0.204 21 L C 0.299 177.278 176.870 0.181 0.000 1.130 21 L CA 1.073 55.982 54.840 0.116 0.000 0.779 21 L CB -0.062 42.057 42.059 0.101 0.000 0.918 21 L HN 0.347 nan 8.230 nan 0.000 0.450 22 V N -0.725 119.319 119.914 0.218 0.000 2.971 22 V HA 0.371 4.496 4.120 0.008 0.000 0.309 22 V C -1.173 174.970 176.094 0.081 0.000 1.130 22 V CA -0.707 61.709 62.300 0.192 0.000 0.964 22 V CB 1.908 33.738 31.823 0.011 0.000 1.029 22 V HN 0.514 nan 8.190 nan 0.000 0.427 23 Q N 5.226 124.844 119.800 -0.303 0.000 2.303 23 Q HA 0.625 4.969 4.340 0.008 0.000 0.257 23 Q C -0.688 174.997 176.000 -0.525 0.000 0.941 23 Q CA -0.589 54.704 55.803 -0.850 0.000 0.931 23 Q CB 1.370 29.071 28.738 -1.727 0.000 1.215 23 Q HN 0.828 nan 8.270 nan 0.000 0.437 24 I N 0.630 120.899 120.570 -0.502 0.000 2.525 24 I HA 0.648 4.823 4.170 0.008 0.000 0.301 24 I C -0.916 174.943 176.117 -0.430 0.000 0.992 24 I CA -0.954 60.100 61.300 -0.410 0.000 1.162 24 I CB 1.711 39.430 38.000 -0.468 0.000 1.332 24 I HN 0.329 nan 8.210 nan 0.000 0.458 25 K N 3.169 123.503 120.400 -0.110 0.000 2.464 25 K HA 0.459 4.784 4.320 0.008 0.000 0.253 25 K C -1.078 175.785 176.600 0.438 0.000 0.933 25 K CA -0.609 55.722 56.287 0.073 0.000 0.801 25 K CB 2.335 34.833 32.500 -0.004 0.000 1.271 25 K HN 0.826 nan 8.250 nan 0.000 0.430 26 S N 0.711 116.694 115.700 0.470 0.000 2.713 26 S HA 0.307 4.782 4.470 0.008 0.000 0.283 26 S C 0.508 175.120 174.600 0.020 0.000 1.161 26 S CA -0.346 57.905 58.200 0.085 0.000 0.999 26 S CB 0.604 63.715 63.200 -0.148 0.000 1.039 26 S HN 0.506 nan 8.310 nan 0.000 0.548 27 N N 0.732 119.378 118.700 -0.090 0.000 2.282 27 N HA 0.212 4.956 4.740 0.008 0.000 0.185 27 N C 0.844 176.313 175.510 -0.068 0.000 1.099 27 N CA 0.158 53.175 53.050 -0.055 0.000 0.878 27 N CB 0.026 38.483 38.487 -0.050 0.000 0.993 27 N HN 0.349 nan 8.380 nan 0.000 0.481 28 R N 1.072 121.508 120.500 -0.106 0.000 2.310 28 R HA 0.065 4.410 4.340 0.008 0.000 0.202 28 R C 0.658 176.916 176.300 -0.070 0.000 0.933 28 R CA 0.272 56.318 56.100 -0.090 0.000 1.054 28 R CB -0.270 29.961 30.300 -0.115 0.000 0.985 28 R HN 0.315 nan 8.270 nan 0.000 0.489 29 D N 0.786 121.151 120.400 -0.058 0.000 2.378 29 D HA -0.177 4.468 4.640 0.008 0.000 0.227 29 D C 0.763 177.046 176.300 -0.029 0.000 1.012 29 D CA 0.620 54.594 54.000 -0.044 0.000 0.905 29 D CB 0.148 40.940 40.800 -0.014 0.000 0.895 29 D HN 0.399 nan 8.370 nan 0.000 0.532 30 K N 0.904 121.288 120.400 -0.027 0.000 2.262 30 K HA -0.054 4.271 4.320 0.008 0.000 0.200 30 K C 1.921 178.510 176.600 -0.019 0.000 1.049 30 K CA 0.579 56.854 56.287 -0.020 0.000 0.979 30 K CB -0.168 32.321 32.500 -0.018 0.000 0.773 30 K HN 0.241 nan 8.250 nan 0.000 0.474 31 E N 1.584 121.769 120.200 -0.024 0.000 2.102 31 E HA -0.039 4.316 4.350 0.008 0.000 0.190 31 E C 0.646 177.236 176.600 -0.016 0.000 0.971 31 E CA 1.053 57.440 56.400 -0.020 0.000 0.821 31 E CB -0.030 29.655 29.700 -0.025 0.000 0.777 31 E HN 0.322 nan 8.360 nan 0.000 0.460 32 T N -1.158 113.384 114.554 -0.020 0.000 2.804 32 T HA 0.463 4.818 4.350 0.008 0.000 0.290 32 T C -0.812 173.881 174.700 -0.013 0.000 1.099 32 T CA -1.116 60.979 62.100 -0.008 0.000 1.011 32 T CB 2.238 71.103 68.868 -0.005 0.000 1.291 32 T HN 0.050 nan 8.240 nan 0.000 0.523 33 K N 0.590 120.998 120.400 0.013 0.000 2.234 33 K HA 0.599 4.924 4.320 0.008 0.000 0.282 33 K C -1.211 175.381 176.600 -0.013 0.000 1.039 33 K CA -0.542 55.736 56.287 -0.015 0.000 0.928 33 K CB 0.700 33.224 32.500 0.040 0.000 1.039 33 K HN 0.501 nan 8.250 nan 0.000 0.470 34 V N 5.739 125.567 119.914 -0.143 0.000 2.513 34 V HA 0.464 4.589 4.120 0.008 0.000 0.299 34 V C -0.969 174.888 176.094 -0.395 0.000 1.035 34 V CA -0.662 61.518 62.300 -0.200 0.000 0.889 34 V CB 0.974 32.626 31.823 -0.286 0.000 0.988 34 V HN 0.651 nan 8.190 nan 0.000 0.440 35 F N 3.863 123.630 119.950 -0.305 0.000 2.443 35 F HA 0.630 5.162 4.527 0.008 0.000 0.335 35 F C -0.251 175.358 175.800 -0.319 0.000 1.104 35 F CA -0.582 57.292 58.000 -0.211 0.000 1.013 35 F CB 1.399 40.363 39.000 -0.060 0.000 1.136 35 F HN 0.347 nan 8.300 nan 0.000 0.470 36 Y N 0.646 121.092 120.300 0.243 0.000 2.387 36 Y HA 0.670 5.225 4.550 0.008 0.000 0.330 36 Y C 0.130 176.168 175.900 0.231 0.000 1.133 36 Y CA -0.569 57.672 58.100 0.234 0.000 1.152 36 Y CB 1.942 40.504 38.460 0.169 0.000 1.215 36 Y HN 0.450 nan 8.280 nan 0.000 0.466 37 S N 1.934 117.875 115.700 0.400 0.000 2.550 37 S HA 0.728 5.203 4.470 0.008 0.000 0.270 37 S C -1.490 173.291 174.600 0.301 0.000 1.145 37 S CA -0.703 57.687 58.200 0.316 0.000 0.852 37 S CB 1.717 65.090 63.200 0.288 0.000 1.119 37 S HN 0.495 nan 8.310 nan 0.000 0.465 38 I N -0.425 120.286 120.570 0.235 0.000 2.892 38 I HA 0.949 5.123 4.170 0.008 0.000 0.306 38 I C -0.163 176.088 176.117 0.224 0.000 1.078 38 I CA -0.644 60.756 61.300 0.167 0.000 1.032 38 I CB 1.698 39.744 38.000 0.077 0.000 1.229 38 I HN 0.713 nan 8.210 nan 0.000 0.435 39 T N -0.280 114.409 114.554 0.225 0.000 2.843 39 T HA 0.972 5.326 4.350 0.008 0.000 0.302 39 T C -0.183 174.655 174.700 0.230 0.000 1.232 39 T CA -0.329 61.923 62.100 0.254 0.000 1.009 39 T CB 1.250 70.335 68.868 0.363 0.000 1.254 39 T HN 2.314 nan 8.240 nan 0.000 0.504 40 G N 0.564 109.489 108.800 0.208 0.000 2.355 40 G HA2 0.201 4.166 3.960 0.008 0.000 0.619 40 G HA3 0.201 4.166 3.960 0.008 0.000 0.619 40 G C -1.528 173.475 174.900 0.173 0.000 1.337 40 G CA -1.137 44.081 45.100 0.197 0.000 0.993 40 G HN 0.876 nan 8.290 nan 0.000 0.599 41 Q N 0.332 120.234 119.800 0.170 0.000 2.271 41 Q HA 0.411 4.755 4.340 0.008 0.000 0.273 41 Q C 1.315 177.486 176.000 0.286 0.000 1.051 41 Q CA 1.179 57.089 55.803 0.179 0.000 0.901 41 Q CB 1.010 29.832 28.738 0.140 0.000 1.174 41 Q HN 2.381 nan 8.270 nan 0.000 0.385 42 G N 1.524 110.476 108.800 0.253 0.000 2.238 42 G HA2 -0.266 3.698 3.960 0.008 0.000 0.217 42 G HA3 -0.266 3.698 3.960 0.008 0.000 0.217 42 G C 0.505 175.517 174.900 0.187 0.000 0.996 42 G CA 0.323 45.590 45.100 0.278 0.000 0.632 42 G HN 0.730 nan 8.290 nan 0.000 0.503 43 A N 0.705 123.638 122.820 0.187 0.000 2.283 43 A HA 0.550 4.875 4.320 0.008 0.000 0.225 43 A C 1.738 179.389 177.584 0.113 0.000 2.109 43 A CA 1.717 53.847 52.037 0.156 0.000 0.889 43 A CB -0.169 18.928 19.000 0.162 0.000 1.437 43 A HN 0.610 nan 8.150 nan 0.000 0.595 44 D N -0.821 119.649 120.400 0.117 0.000 2.423 44 D HA 0.111 4.755 4.640 0.008 0.000 0.212 44 D C 0.229 176.578 176.300 0.082 0.000 1.060 44 D CA 0.334 54.391 54.000 0.093 0.000 0.872 44 D CB 0.043 40.902 40.800 0.098 0.000 1.012 44 D HN 0.054 nan 8.370 nan 0.000 0.503 45 K N 1.081 121.539 120.400 0.097 0.000 2.098 45 K HA 0.446 4.770 4.320 0.008 0.000 0.258 45 K C -2.606 174.044 176.600 0.083 0.000 0.973 45 K CA -2.473 53.865 56.287 0.084 0.000 0.898 45 K CB 0.893 33.450 32.500 0.094 0.000 1.057 45 K HN -0.072 nan 8.250 nan 0.000 0.447 46 P HA 0.003 nan 4.420 nan 0.000 0.262 46 P C -2.368 174.980 177.300 0.080 0.000 1.182 46 P CA -0.636 62.498 63.100 0.057 0.000 0.761 46 P CB -0.080 31.644 31.700 0.039 0.000 0.795 47 P HA 0.029 nan 4.420 nan 0.000 0.277 47 P C -0.432 176.896 177.300 0.048 0.000 1.354 47 P CA 0.112 63.249 63.100 0.062 0.000 0.891 47 P CB 0.117 31.859 31.700 0.070 0.000 1.058 48 V N 3.418 123.353 119.914 0.034 0.000 2.599 48 V HA 0.261 4.385 4.120 0.008 0.000 0.300 48 V C 1.802 177.892 176.094 -0.006 0.000 1.034 48 V CA 1.685 64.003 62.300 0.029 0.000 1.115 48 V CB -0.232 31.609 31.823 0.029 0.000 0.934 48 V HN 0.957 nan 8.190 nan 0.000 0.485 49 G N 3.307 112.102 108.800 -0.008 0.000 2.194 49 G HA2 -0.256 3.709 3.960 0.008 0.000 0.236 49 G HA3 -0.256 3.709 3.960 0.008 0.000 0.236 49 G C 0.591 175.407 174.900 -0.140 0.000 0.987 49 G CA 0.206 45.278 45.100 -0.047 0.000 0.635 49 G HN 0.622 nan 8.290 nan 0.000 0.520 50 V N -0.139 119.633 119.914 -0.237 0.000 2.282 50 V HA 0.071 4.196 4.120 0.008 0.000 0.249 50 V C 1.381 177.050 176.094 -0.708 0.000 1.057 50 V CA 2.156 64.124 62.300 -0.553 0.000 1.032 50 V CB -0.505 30.827 31.823 -0.819 0.000 0.645 50 V HN 0.337 nan 8.190 nan 0.000 0.447 51 F N -0.467 119.392 119.950 -0.152 0.000 2.492 51 F HA 0.733 5.265 4.527 0.007 0.000 0.327 51 F C -0.150 175.623 175.800 -0.047 0.000 1.079 51 F CA -1.511 56.418 58.000 -0.119 0.000 0.967 51 F CB 1.428 40.333 39.000 -0.158 0.000 1.169 51 F HN -0.028 nan 8.300 nan 0.000 0.472 52 I N 0.546 121.224 120.570 0.179 0.000 3.074 52 I HA 0.743 4.917 4.170 0.008 0.000 0.310 52 I C -1.651 174.551 176.117 0.142 0.000 1.153 52 I CA -1.098 60.281 61.300 0.132 0.000 0.993 52 I CB 2.430 40.485 38.000 0.092 0.000 1.237 52 I HN 0.578 nan 8.210 nan 0.000 0.443 53 I N 1.845 122.500 120.570 0.142 0.000 2.534 53 I HA 0.382 4.557 4.170 0.008 0.000 0.288 53 I C -0.655 175.570 176.117 0.180 0.000 1.077 53 I CA -0.420 60.970 61.300 0.150 0.000 1.051 53 I CB 1.734 39.810 38.000 0.127 0.000 1.234 53 I HN 0.896 nan 8.210 nan 0.000 0.425 54 E N 7.059 127.378 120.200 0.198 0.000 2.292 54 E HA 0.090 4.444 4.350 0.008 0.000 0.265 54 E C 0.799 177.533 176.600 0.224 0.000 1.093 54 E CA -0.073 56.450 56.400 0.204 0.000 0.922 54 E CB 0.673 30.515 29.700 0.237 0.000 1.001 54 E HN 0.592 nan 8.360 nan 0.000 0.444 55 R N 3.530 124.177 120.500 0.245 0.000 2.136 55 R HA -0.252 4.093 4.340 0.008 0.000 0.242 55 R C 1.563 177.977 176.300 0.190 0.000 1.131 55 R CA 2.216 58.500 56.100 0.306 0.000 0.937 55 R CB -0.248 30.297 30.300 0.409 0.000 0.863 55 R HN 0.629 nan 8.270 nan 0.000 0.435 56 E N -0.456 119.770 120.200 0.043 0.000 2.347 56 E HA -0.096 4.259 4.350 0.008 0.000 0.196 56 E C 1.620 178.239 176.600 0.031 0.000 1.008 56 E CA 1.517 57.839 56.400 -0.130 0.000 0.852 56 E CB 0.180 29.806 29.700 -0.123 0.000 0.783 56 E HN 0.581 nan 8.360 nan 0.000 0.505 57 T N -4.540 110.081 114.554 0.111 0.000 2.955 57 T HA 0.280 4.635 4.350 0.008 0.000 0.251 57 T C 1.492 176.061 174.700 -0.220 0.000 1.002 57 T CA 0.427 62.537 62.100 0.017 0.000 0.970 57 T CB 0.912 69.846 68.868 0.110 0.000 1.091 57 T HN 0.167 nan 8.240 nan 0.000 0.495 58 G N 0.893 109.577 108.800 -0.194 0.000 2.143 58 G HA2 -0.235 3.730 3.960 0.008 0.000 0.248 58 G HA3 -0.235 3.730 3.960 0.008 0.000 0.248 58 G C -0.163 174.518 174.900 -0.365 0.000 0.991 58 G CA -0.214 44.526 45.100 -0.600 0.000 0.689 58 G HN 0.636 nan 8.290 nan 0.000 0.522 59 W N -0.059 121.172 121.300 -0.115 0.000 2.481 59 W HA 0.590 5.254 4.660 0.007 0.000 0.320 59 W C 0.616 177.106 176.519 -0.048 0.000 1.209 59 W CA -1.158 56.142 57.345 -0.074 0.000 1.400 59 W CB 0.581 30.022 29.460 -0.032 0.000 1.361 59 W HN 0.219 nan 8.180 nan 0.000 0.456 60 L N 6.316 127.705 121.223 0.276 0.000 2.331 60 L HA 0.349 4.693 4.340 0.008 0.000 0.278 60 L C -0.427 176.562 176.870 0.198 0.000 1.106 60 L CA -0.008 54.925 54.840 0.154 0.000 0.824 60 L CB 0.109 42.178 42.059 0.018 0.000 1.142 60 L HN 0.327 nan 8.230 nan 0.000 0.443 61 K N 3.785 124.291 120.400 0.176 0.000 2.443 61 K HA 0.698 5.023 4.320 0.008 0.000 0.251 61 K C -1.535 175.184 176.600 0.198 0.000 0.972 61 K CA -1.054 55.325 56.287 0.154 0.000 0.833 61 K CB 2.244 34.801 32.500 0.094 0.000 1.317 61 K HN 0.308 nan 8.250 nan 0.000 0.441 62 V N 1.178 121.189 119.914 0.161 0.000 2.435 62 V HA 0.180 4.305 4.120 0.008 0.000 0.290 62 V C 0.956 177.032 176.094 -0.031 0.000 1.030 62 V CA -0.568 61.753 62.300 0.035 0.000 0.881 62 V CB 1.127 33.002 31.823 0.086 0.000 0.983 62 V HN 1.072 nan 8.190 nan 0.000 0.445 63 T N 0.380 114.793 114.554 -0.234 0.000 3.086 63 T HA 0.265 4.620 4.350 0.008 0.000 0.250 63 T C 0.274 174.610 174.700 -0.607 0.000 1.074 63 T CA 0.069 62.019 62.100 -0.251 0.000 0.988 63 T CB -0.129 68.636 68.868 -0.171 0.000 0.988 63 T HN 0.851 nan 8.240 nan 0.000 0.530 64 Q N -0.828 118.430 119.800 -0.903 0.000 2.633 64 Q HA 0.545 4.890 4.340 0.008 0.000 0.289 64 Q C -3.525 171.936 176.000 -0.899 0.000 0.940 64 Q CA -2.342 52.797 55.803 -1.106 0.000 0.785 64 Q CB 0.429 28.841 28.738 -0.543 0.000 1.467 64 Q HN -0.098 nan 8.270 nan 0.000 0.401 65 P HA 0.148 nan 4.420 nan 0.000 0.271 65 P C -0.877 176.356 177.300 -0.112 0.000 1.216 65 P CA 0.098 63.115 63.100 -0.138 0.000 0.771 65 P CB 0.482 32.180 31.700 -0.005 0.000 0.864 66 L N 2.112 123.321 121.223 -0.022 0.000 2.416 66 L HA 0.588 4.933 4.340 0.008 0.000 0.263 66 L C 0.384 177.277 176.870 0.039 0.000 1.065 66 L CA -0.359 54.491 54.840 0.017 0.000 0.798 66 L CB 0.723 42.836 42.059 0.089 0.000 1.267 66 L HN 0.277 nan 8.230 nan 0.000 0.467 67 D N -0.306 120.126 120.400 0.053 0.000 2.323 67 D HA 0.134 4.779 4.640 0.008 0.000 0.242 67 D C 0.546 176.864 176.300 0.029 0.000 1.347 67 D CA -0.477 53.542 54.000 0.032 0.000 0.988 67 D CB 1.046 41.854 40.800 0.014 0.000 1.314 67 D HN 0.400 nan 8.370 nan 0.000 0.564 68 R N 2.049 122.568 120.500 0.032 0.000 2.170 68 R HA -0.184 4.161 4.340 0.008 0.000 0.242 68 R C 0.412 176.708 176.300 -0.006 0.000 1.145 68 R CA 1.502 57.612 56.100 0.017 0.000 0.984 68 R CB 0.369 30.679 30.300 0.017 0.000 0.869 68 R HN 0.312 nan 8.270 nan 0.000 0.455 69 E N -0.662 119.535 120.200 -0.005 0.000 2.427 69 E HA 0.013 4.368 4.350 0.008 0.000 0.196 69 E C 1.286 177.873 176.600 -0.021 0.000 1.028 69 E CA 0.870 57.262 56.400 -0.013 0.000 0.864 69 E CB 0.287 29.982 29.700 -0.008 0.000 0.813 69 E HN 0.439 nan 8.360 nan 0.000 0.514 70 A N 0.043 122.849 122.820 -0.024 0.000 1.884 70 A HA 0.270 4.595 4.320 0.008 0.000 0.212 70 A C 0.376 177.920 177.584 -0.067 0.000 1.265 70 A CA 0.462 52.478 52.037 -0.034 0.000 0.626 70 A CB 0.335 19.322 19.000 -0.022 0.000 0.943 70 A HN 0.117 nan 8.150 nan 0.000 0.466 71 I N -1.299 119.214 120.570 -0.095 0.000 2.468 71 I HA 0.525 4.700 4.170 0.008 0.000 0.285 71 I C 0.775 176.783 176.117 -0.182 0.000 1.039 71 I CA 0.021 61.195 61.300 -0.209 0.000 1.074 71 I CB 1.896 39.648 38.000 -0.413 0.000 1.228 71 I HN 0.213 nan 8.210 nan 0.000 0.436 72 A N 5.162 127.895 122.820 -0.145 0.000 2.030 72 A HA 0.212 4.537 4.320 0.008 0.000 0.215 72 A C 0.922 178.468 177.584 -0.062 0.000 1.164 72 A CA 0.785 52.780 52.037 -0.071 0.000 0.697 72 A CB 0.141 19.111 19.000 -0.050 0.000 0.827 72 A HN 0.603 nan 8.150 nan 0.000 0.457 73 K N -0.845 119.463 120.400 -0.152 0.000 2.513 73 K HA 0.541 4.866 4.320 0.008 0.000 0.251 73 K C -2.014 174.480 176.600 -0.177 0.000 0.939 73 K CA -0.585 55.650 56.287 -0.086 0.000 0.793 73 K CB 1.129 33.598 32.500 -0.051 0.000 1.241 73 K HN 0.161 nan 8.250 nan 0.000 0.431 74 Y N 2.933 123.240 120.300 0.011 0.000 2.457 74 Y HA 0.545 5.100 4.550 0.008 0.000 0.333 74 Y C -0.283 175.560 175.900 -0.096 0.000 1.119 74 Y CA -0.945 57.160 58.100 0.009 0.000 1.143 74 Y CB 1.501 40.025 38.460 0.106 0.000 1.230 74 Y HN 0.353 nan 8.280 nan 0.000 0.469 75 I N 3.545 124.144 120.570 0.048 0.000 2.542 75 I HA 0.301 4.475 4.170 0.008 0.000 0.278 75 I C -0.936 175.053 176.117 -0.213 0.000 1.069 75 I CA -0.080 61.140 61.300 -0.132 0.000 1.100 75 I CB 0.614 38.541 38.000 -0.122 0.000 1.204 75 I HN 0.365 nan 8.210 nan 0.000 0.470 76 L N 4.563 125.595 121.223 -0.319 0.000 2.335 76 L HA 0.626 4.970 4.340 0.008 0.000 0.268 76 L C -1.091 175.436 176.870 -0.572 0.000 1.016 76 L CA -1.054 53.613 54.840 -0.288 0.000 0.805 76 L CB 1.213 43.138 42.059 -0.223 0.000 1.311 76 L HN 0.278 nan 8.230 nan 0.000 0.456 77 Y N -0.962 119.268 120.300 -0.116 0.000 2.477 77 Y HA 0.404 4.959 4.550 0.008 0.000 0.347 77 Y C -0.104 175.575 175.900 -0.368 0.000 0.981 77 Y CA -0.849 57.114 58.100 -0.228 0.000 1.033 77 Y CB 2.352 40.697 38.460 -0.191 0.000 1.245 77 Y HN 0.486 nan 8.280 nan 0.000 0.455 78 S N 2.129 117.663 115.700 -0.276 0.000 2.509 78 S HA 0.635 5.109 4.470 0.008 0.000 0.297 78 S C -1.264 173.248 174.600 -0.146 0.000 1.118 78 S CA -0.845 57.215 58.200 -0.233 0.000 1.074 78 S CB 1.179 64.174 63.200 -0.341 0.000 1.038 78 S HN 0.612 nan 8.310 nan 0.000 0.498 79 H N 0.382 119.679 119.070 0.378 0.000 2.667 79 H HA 0.665 5.226 4.556 0.008 0.000 0.353 79 H C -0.803 174.741 175.328 0.359 0.000 1.072 79 H CA -0.647 55.626 56.048 0.374 0.000 1.214 79 H CB 1.902 31.794 29.762 0.216 0.000 1.600 79 H HN 0.900 nan 8.280 nan 0.000 0.527 80 A N 2.994 126.026 122.820 0.353 0.000 2.318 80 A HA 0.590 4.915 4.320 0.008 0.000 0.317 80 A C -0.634 176.933 177.584 -0.029 0.000 1.159 80 A CA -0.611 51.432 52.037 0.011 0.000 0.799 80 A CB 0.938 19.810 19.000 -0.214 0.000 1.194 80 A HN 0.373 nan 8.150 nan 0.000 0.479 81 V N 2.847 122.738 119.914 -0.037 0.000 2.531 81 V HA 0.427 4.551 4.120 0.008 0.000 0.301 81 V C 0.395 176.495 176.094 0.009 0.000 1.034 81 V CA -0.501 61.794 62.300 -0.008 0.000 0.865 81 V CB 1.982 33.813 31.823 0.014 0.000 0.995 81 V HN 1.080 nan 8.190 nan 0.000 0.424 82 S N 3.123 118.815 115.700 -0.013 0.000 2.576 82 S HA 0.174 4.649 4.470 0.008 0.000 0.276 82 S C 1.406 176.031 174.600 0.041 0.000 1.339 82 S CA -0.018 58.188 58.200 0.010 0.000 1.039 82 S CB 1.273 64.461 63.200 -0.020 0.000 0.902 82 S HN 0.704 nan 8.310 nan 0.000 0.516 83 S N 2.659 118.415 115.700 0.093 0.000 2.441 83 S HA -0.267 4.207 4.470 0.008 0.000 0.249 83 S C 0.933 175.533 174.600 -0.000 0.000 1.097 83 S CA 2.360 60.608 58.200 0.081 0.000 1.080 83 S CB -0.841 62.417 63.200 0.097 0.000 0.914 83 S HN 0.889 nan 8.310 nan 0.000 0.464 84 N N 0.912 119.609 118.700 -0.005 0.000 2.466 84 N HA 0.390 5.135 4.740 0.008 0.000 0.251 84 N C 0.449 175.940 175.510 -0.032 0.000 1.164 84 N CA 0.265 53.303 53.050 -0.021 0.000 0.888 84 N CB 0.272 38.750 38.487 -0.015 0.000 1.177 84 N HN 0.402 nan 8.380 nan 0.000 0.498 85 G N 1.413 110.186 108.800 -0.044 0.000 2.352 85 G HA2 -0.290 3.675 3.960 0.008 0.000 0.283 85 G HA3 -0.290 3.675 3.960 0.008 0.000 0.283 85 G C -0.448 174.430 174.900 -0.038 0.000 0.946 85 G CA 0.162 45.232 45.100 -0.050 0.000 1.317 85 G HN 0.471 nan 8.290 nan 0.000 0.478 86 E N 0.013 120.194 120.200 -0.032 0.000 2.307 86 E HA 0.555 4.910 4.350 0.008 0.000 0.280 86 E C 0.147 176.728 176.600 -0.033 0.000 0.900 86 E CA -0.385 55.996 56.400 -0.031 0.000 0.790 86 E CB 1.298 30.980 29.700 -0.030 0.000 1.261 86 E HN 0.991 nan 8.360 nan 0.000 0.405 87 A N 4.030 126.833 122.820 -0.029 0.000 2.505 87 A HA 0.147 4.471 4.320 0.008 0.000 0.271 87 A C 1.270 178.823 177.584 -0.052 0.000 1.112 87 A CA 0.377 52.399 52.037 -0.024 0.000 0.781 87 A CB -0.199 18.800 19.000 -0.000 0.000 1.059 87 A HN 0.609 nan 8.150 nan 0.000 0.508 88 V N 0.346 120.207 119.914 -0.088 0.000 2.788 88 V HA 0.135 4.260 4.120 0.008 0.000 0.251 88 V C 0.527 176.512 176.094 -0.181 0.000 1.068 88 V CA 1.244 63.468 62.300 -0.127 0.000 1.090 88 V CB -0.540 31.193 31.823 -0.150 0.000 0.710 88 V HN 0.731 nan 8.190 nan 0.000 0.467 89 E N 0.414 120.479 120.200 -0.225 0.000 2.317 89 E HA 0.376 4.731 4.350 0.008 0.000 0.270 89 E C -1.388 175.166 176.600 -0.077 0.000 0.885 89 E CA -0.865 55.343 56.400 -0.320 0.000 0.760 89 E CB 1.940 31.104 29.700 -0.892 0.000 1.227 89 E HN 0.279 nan 8.360 nan 0.000 0.434 90 D N 2.616 123.021 120.400 0.007 0.000 2.390 90 D HA 0.064 4.709 4.640 0.008 0.000 0.236 90 D C -2.165 174.374 176.300 0.398 0.000 1.189 90 D CA -0.769 53.335 54.000 0.174 0.000 0.887 90 D CB 0.441 41.334 40.800 0.155 0.000 1.198 90 D HN 0.048 nan 8.370 nan 0.000 0.444 91 P HA 0.041 nan 4.420 nan 0.000 0.276 91 P C -0.640 176.829 177.300 0.282 0.000 1.264 91 P CA -0.148 63.131 63.100 0.299 0.000 0.769 91 P CB 0.452 32.285 31.700 0.222 0.000 0.840 92 M N 3.144 122.859 119.600 0.191 0.000 2.180 92 M HA 0.177 4.661 4.480 0.008 0.000 0.358 92 M C 0.284 176.543 176.300 -0.068 0.000 1.233 92 M CA -0.429 54.843 55.300 -0.047 0.000 1.114 92 M CB 0.732 32.931 32.600 -0.670 0.000 1.594 92 M HN 0.328 nan 8.290 nan 0.000 0.467 93 E N 5.484 125.671 120.200 -0.022 0.000 2.290 93 E HA 0.310 4.665 4.350 0.008 0.000 0.277 93 E C -1.519 174.885 176.600 -0.326 0.000 1.035 93 E CA -0.227 56.003 56.400 -0.283 0.000 0.873 93 E CB 0.663 30.283 29.700 -0.134 0.000 1.029 93 E HN 0.685 nan 8.360 nan 0.000 0.419 94 I N 4.451 124.772 120.570 -0.415 0.000 2.433 94 I HA 0.261 4.435 4.170 0.008 0.000 0.292 94 I C -0.815 175.118 176.117 -0.306 0.000 1.001 94 I CA -1.076 60.023 61.300 -0.334 0.000 1.119 94 I CB 1.991 39.780 38.000 -0.351 0.000 1.289 94 I HN 0.268 nan 8.210 nan 0.000 0.438 95 V N 7.338 127.117 119.914 -0.226 0.000 2.378 95 V HA 0.436 4.561 4.120 0.008 0.000 0.288 95 V C -0.083 175.928 176.094 -0.138 0.000 1.016 95 V CA -0.404 61.796 62.300 -0.166 0.000 0.840 95 V CB 1.646 33.399 31.823 -0.117 0.000 0.994 95 V HN 0.478 nan 8.190 nan 0.000 0.431 96 I N 4.204 124.702 120.570 -0.119 0.000 2.321 96 I HA 0.397 4.572 4.170 0.008 0.000 0.291 96 I C 0.422 176.586 176.117 0.078 0.000 0.998 96 I CA 0.175 61.433 61.300 -0.071 0.000 1.227 96 I CB 1.764 39.642 38.000 -0.203 0.000 1.368 96 I HN 0.513 nan 8.210 nan 0.000 0.466 97 T N 5.662 120.250 114.554 0.055 0.000 2.867 97 T HA 0.457 4.811 4.350 0.008 0.000 0.282 97 T C -0.219 174.543 174.700 0.103 0.000 1.000 97 T CA -0.487 61.654 62.100 0.068 0.000 1.042 97 T CB 1.793 70.674 68.868 0.022 0.000 0.973 97 T HN 0.151 nan 8.240 nan 0.000 0.465 98 V N 4.171 124.152 119.914 0.111 0.000 2.347 98 V HA 0.379 4.504 4.120 0.008 0.000 0.280 98 V C 0.829 176.960 176.094 0.061 0.000 1.021 98 V CA -0.928 61.442 62.300 0.116 0.000 0.847 98 V CB 1.084 32.999 31.823 0.154 0.000 0.990 98 V HN 1.115 nan 8.190 nan 0.000 0.444 99 T N 0.781 115.366 114.554 0.052 0.000 2.910 99 T HA 0.368 4.723 4.350 0.008 0.000 0.293 99 T C -0.168 174.547 174.700 0.026 0.000 1.015 99 T CA -0.660 61.457 62.100 0.029 0.000 1.094 99 T CB 1.373 70.255 68.868 0.022 0.000 0.968 99 T HN 0.572 nan 8.240 nan 0.000 0.521 100 D N 0.534 120.941 120.400 0.011 0.000 2.363 100 D HA 0.268 4.913 4.640 0.008 0.000 0.240 100 D C -0.187 176.121 176.300 0.013 0.000 1.236 100 D CA 0.226 54.231 54.000 0.008 0.000 0.927 100 D CB 0.515 41.312 40.800 -0.005 0.000 1.150 100 D HN 0.425 nan 8.370 nan 0.000 0.458 101 Q N 0.925 120.732 119.800 0.013 0.000 2.353 101 Q HA 0.192 4.536 4.340 0.008 0.000 0.275 101 Q C -1.328 174.679 176.000 0.012 0.000 1.029 101 Q CA -0.723 55.089 55.803 0.015 0.000 0.848 101 Q CB 1.624 30.374 28.738 0.020 0.000 1.390 101 Q HN 0.383 nan 8.270 nan 0.000 0.401 102 N N 2.360 121.068 118.700 0.013 0.000 2.739 102 N HA 0.009 4.754 4.740 0.008 0.000 0.266 102 N C -0.560 174.955 175.510 0.009 0.000 1.168 102 N CA 0.143 53.199 53.050 0.010 0.000 1.055 102 N CB 0.206 38.702 38.487 0.014 0.000 1.393 102 N HN 0.415 nan 8.380 nan 0.000 0.514 103 D N 0.065 120.469 120.400 0.008 0.000 2.571 103 D HA 0.129 4.774 4.640 0.008 0.000 0.239 103 D C -0.702 175.601 176.300 0.005 0.000 1.267 103 D CA -0.271 53.734 54.000 0.008 0.000 0.823 103 D CB -0.358 40.449 40.800 0.011 0.000 1.056 103 D HN 0.119 nan 8.370 nan 0.000 0.494 104 N N 0.821 119.522 118.700 0.001 0.000 2.371 104 N HA 0.257 5.002 4.740 0.008 0.000 0.291 104 N C -0.615 174.891 175.510 -0.006 0.000 1.053 104 N CA -0.474 52.575 53.050 -0.001 0.000 0.870 104 N CB 2.475 40.960 38.487 -0.004 0.000 1.503 104 N HN -0.016 nan 8.380 nan 0.000 0.485 105 R N 1.463 121.961 120.500 -0.003 0.000 2.582 105 R HA 0.371 4.716 4.340 0.008 0.000 0.271 105 R C -2.109 174.176 176.300 -0.024 0.000 1.078 105 R CA -1.222 54.873 56.100 -0.008 0.000 1.127 105 R CB 0.232 30.538 30.300 0.009 0.000 1.038 105 R HN 0.270 nan 8.270 nan 0.000 0.500 106 P HA 0.050 nan 4.420 nan 0.000 0.273 106 P C -1.058 176.189 177.300 -0.088 0.000 1.250 106 P CA -0.032 63.006 63.100 -0.102 0.000 0.793 106 P CB 0.621 32.215 31.700 -0.177 0.000 1.011 107 E N -0.095 120.037 120.200 -0.114 0.000 2.290 107 E HA 0.342 4.697 4.350 0.008 0.000 0.274 107 E C -1.078 175.490 176.600 -0.053 0.000 0.889 107 E CA -0.569 55.814 56.400 -0.029 0.000 0.760 107 E CB 1.085 30.802 29.700 0.030 0.000 1.206 107 E HN 0.232 nan 8.360 nan 0.000 0.419 108 F N 1.177 121.226 119.950 0.165 0.000 2.429 108 F HA 0.031 4.562 4.527 0.006 0.000 0.348 108 F C 2.088 178.029 175.800 0.234 0.000 1.109 108 F CA 0.146 58.312 58.000 0.277 0.000 1.232 108 F CB 1.043 40.278 39.000 0.392 0.000 1.157 108 F HN 0.509 nan 8.300 nan 0.000 0.564 109 T N -0.876 113.967 114.554 0.483 0.000 2.929 109 T HA -0.097 4.258 4.350 0.008 0.000 0.271 109 T C 0.443 175.171 174.700 0.047 0.000 1.085 109 T CA 0.985 63.234 62.100 0.248 0.000 1.125 109 T CB -0.231 68.792 68.868 0.258 0.000 0.874 109 T HN 0.602 nan 8.240 nan 0.000 0.494 110 Q N -0.699 119.016 119.800 -0.141 0.000 2.495 110 Q HA 0.432 4.777 4.340 0.008 0.000 0.287 110 Q C 0.477 176.277 176.000 -0.334 0.000 1.078 110 Q CA -0.645 54.844 55.803 -0.523 0.000 0.793 110 Q CB 2.247 30.257 28.738 -1.214 0.000 1.459 110 Q HN 0.180 nan 8.270 nan 0.000 0.422 111 E N -0.106 119.947 120.200 -0.246 0.000 2.230 111 E HA 0.014 4.369 4.350 0.008 0.000 0.192 111 E C -0.243 176.275 176.600 -0.136 0.000 0.987 111 E CA 0.423 56.755 56.400 -0.113 0.000 0.841 111 E CB 0.740 30.396 29.700 -0.072 0.000 0.783 111 E HN 0.361 nan 8.360 nan 0.000 0.481 112 V N -0.977 118.793 119.914 -0.240 0.000 2.653 112 V HA 0.414 4.538 4.120 0.008 0.000 0.298 112 V C -0.951 175.015 176.094 -0.213 0.000 1.097 112 V CA -1.024 61.194 62.300 -0.136 0.000 0.908 112 V CB 0.439 32.212 31.823 -0.083 0.000 1.024 112 V HN -0.083 nan 8.190 nan 0.000 0.435 113 F N 1.799 121.690 119.950 -0.099 0.000 2.385 113 F HA 0.747 5.281 4.527 0.012 0.000 0.336 113 F C 0.778 176.528 175.800 -0.083 0.000 1.100 113 F CA -0.185 57.767 58.000 -0.080 0.000 1.116 113 F CB 1.515 40.459 39.000 -0.093 0.000 1.166 113 F HN 0.594 nan 8.300 nan 0.000 0.511 114 E N 0.392 120.647 120.200 0.093 0.000 2.288 114 E HA 0.734 5.089 4.350 0.008 0.000 0.268 114 E C -0.236 176.379 176.600 0.025 0.000 0.885 114 E CA -0.817 55.602 56.400 0.032 0.000 0.767 114 E CB 2.439 32.141 29.700 0.004 0.000 1.220 114 E HN 0.802 nan 8.360 nan 0.000 0.427 115 G N 0.346 109.144 108.800 -0.003 0.000 2.749 115 G HA2 0.644 4.608 3.960 0.008 0.000 0.300 115 G HA3 0.644 4.608 3.960 0.008 0.000 0.300 115 G C -1.251 173.650 174.900 0.001 0.000 1.352 115 G CA -0.527 44.569 45.100 -0.007 0.000 0.789 115 G HN 0.377 nan 8.290 nan 0.000 0.509 116 S N -1.679 114.029 115.700 0.014 0.000 2.533 116 S HA 0.660 5.134 4.470 0.008 0.000 0.271 116 S C -1.492 173.147 174.600 0.065 0.000 1.143 116 S CA -0.516 57.710 58.200 0.044 0.000 0.891 116 S CB 1.790 65.014 63.200 0.040 0.000 1.105 116 S HN 1.305 nan 8.310 nan 0.000 0.468 117 V N 1.814 121.793 119.914 0.108 0.000 2.709 117 V HA 0.865 4.990 4.120 0.008 0.000 0.308 117 V C -0.264 175.894 176.094 0.106 0.000 1.062 117 V CA -0.704 61.673 62.300 0.128 0.000 0.901 117 V CB 1.495 33.457 31.823 0.231 0.000 1.003 117 V HN 1.197 nan 8.190 nan 0.000 0.425 118 A N 4.706 127.571 122.820 0.075 0.000 2.401 118 A HA 0.434 4.758 4.320 0.008 0.000 0.259 118 A C 0.271 177.890 177.584 0.058 0.000 1.103 118 A CA -0.157 51.916 52.037 0.059 0.000 0.789 118 A CB 0.219 19.243 19.000 0.041 0.000 1.035 118 A HN 0.999 nan 8.150 nan 0.000 0.491 119 E N 1.612 121.846 120.200 0.058 0.000 2.351 119 E HA 0.362 4.716 4.350 0.008 0.000 0.266 119 E C 1.038 177.658 176.600 0.033 0.000 1.031 119 E CA 0.752 57.184 56.400 0.053 0.000 0.911 119 E CB -0.019 29.715 29.700 0.057 0.000 0.986 119 E HN 1.369 nan 8.360 nan 0.000 0.446 120 G N 2.816 111.629 108.800 0.022 0.000 2.201 120 G HA2 -0.259 3.706 3.960 0.008 0.000 0.212 120 G HA3 -0.259 3.706 3.960 0.008 0.000 0.212 120 G C 0.292 175.196 174.900 0.006 0.000 0.994 120 G CA -0.144 44.964 45.100 0.013 0.000 0.644 120 G HN 0.904 nan 8.290 nan 0.000 0.508 121 A N 0.768 123.593 122.820 0.008 0.000 2.548 121 A HA 0.532 4.856 4.320 0.008 0.000 0.247 121 A C 1.082 178.661 177.584 -0.009 0.000 1.067 121 A CA 0.659 52.700 52.037 0.006 0.000 0.757 121 A CB 0.367 19.377 19.000 0.017 0.000 0.996 121 A HN 1.300 nan 8.150 nan 0.000 0.504 122 V N 5.716 125.627 119.914 -0.005 0.000 2.694 122 V HA 0.045 4.170 4.120 0.008 0.000 0.306 122 V C -1.822 174.260 176.094 -0.018 0.000 1.054 122 V CA -0.503 61.790 62.300 -0.011 0.000 1.161 122 V CB 0.380 32.201 31.823 -0.004 0.000 0.916 122 V HN 0.782 nan 8.190 nan 0.000 0.490 123 P HA 0.268 nan 4.420 nan 0.000 0.265 123 P C 0.878 178.167 177.300 -0.018 0.000 1.193 123 P CA 1.371 64.450 63.100 -0.035 0.000 0.765 123 P CB 0.635 32.314 31.700 -0.036 0.000 0.823 124 G N 1.364 110.156 108.800 -0.014 0.000 2.238 124 G HA2 -0.199 3.766 3.960 0.008 0.000 0.217 124 G HA3 -0.199 3.766 3.960 0.008 0.000 0.217 124 G C 0.279 175.184 174.900 0.009 0.000 0.996 124 G CA 0.098 45.198 45.100 -0.001 0.000 0.632 124 G HN 0.775 nan 8.290 nan 0.000 0.503 125 T N 0.632 115.192 114.554 0.009 0.000 2.916 125 T HA 0.528 4.883 4.350 0.008 0.000 0.303 125 T C 0.537 175.258 174.700 0.035 0.000 1.025 125 T CA 0.616 62.728 62.100 0.020 0.000 1.142 125 T CB 1.533 70.414 68.868 0.021 0.000 0.947 125 T HN 0.609 nan 8.240 nan 0.000 0.544 126 S N 2.422 118.140 115.700 0.029 0.000 2.505 126 S HA 0.239 4.714 4.470 0.008 0.000 0.276 126 S C 1.273 175.896 174.600 0.037 0.000 1.274 126 S CA -0.995 57.222 58.200 0.029 0.000 1.053 126 S CB 1.169 64.377 63.200 0.014 0.000 0.919 126 S HN 0.624 nan 8.310 nan 0.000 0.490 127 V N 3.484 123.424 119.914 0.043 0.000 2.391 127 V HA 0.234 4.359 4.120 0.008 0.000 0.237 127 V C 0.598 176.688 176.094 -0.007 0.000 1.046 127 V CA 1.062 63.384 62.300 0.037 0.000 1.053 127 V CB -0.363 31.491 31.823 0.052 0.000 0.704 127 V HN 0.915 nan 8.190 nan 0.000 0.475 128 M N -1.011 118.564 119.600 -0.043 0.000 3.008 128 M HA 0.583 5.068 4.480 0.008 0.000 0.271 128 M C -1.261 174.981 176.300 -0.095 0.000 1.265 128 M CA -0.847 54.419 55.300 -0.057 0.000 0.817 128 M CB 2.405 34.964 32.600 -0.068 0.000 1.638 128 M HN -0.065 nan 8.290 nan 0.000 0.479 129 K N 1.349 121.685 120.400 -0.107 0.000 2.371 129 K HA 0.764 5.088 4.320 0.008 0.000 0.251 129 K C -1.417 175.000 176.600 -0.306 0.000 0.934 129 K CA -0.785 55.395 56.287 -0.177 0.000 0.798 129 K CB 2.583 35.017 32.500 -0.111 0.000 1.204 129 K HN 0.738 nan 8.250 nan 0.000 0.427 130 V N -0.595 119.008 119.914 -0.517 0.000 2.881 130 V HA 0.790 4.914 4.120 0.008 0.000 0.316 130 V C -0.799 174.919 176.094 -0.627 0.000 1.070 130 V CA -0.526 61.219 62.300 -0.924 0.000 0.976 130 V CB 1.720 33.000 31.823 -0.905 0.000 1.038 130 V HN 0.747 nan 8.190 nan 0.000 0.446 131 S N 0.896 116.363 115.700 -0.389 0.000 2.536 131 S HA 0.946 5.421 4.470 0.008 0.000 0.271 131 S C -0.441 174.272 174.600 0.189 0.000 1.134 131 S CA -0.129 58.075 58.200 0.008 0.000 0.897 131 S CB 1.636 64.919 63.200 0.138 0.000 1.094 131 S HN 1.711 nan 8.310 nan 0.000 0.473 132 A N 1.635 124.532 122.820 0.130 0.000 2.572 132 A HA 0.937 5.261 4.320 0.008 0.000 0.295 132 A C -0.472 177.096 177.584 -0.027 0.000 1.072 132 A CA -0.853 51.133 52.037 -0.084 0.000 0.691 132 A CB 1.504 20.230 19.000 -0.457 0.000 1.291 132 A HN 0.892 nan 8.150 nan 0.000 0.404 133 T N -1.179 113.345 114.554 -0.051 0.000 2.916 133 T HA 0.764 5.119 4.350 0.008 0.000 0.292 133 T C -1.458 173.210 174.700 -0.054 0.000 1.055 133 T CA -0.626 61.456 62.100 -0.031 0.000 1.009 133 T CB 2.122 70.992 68.868 0.003 0.000 1.118 133 T HN 0.574 nan 8.240 nan 0.000 0.497 134 D N -0.064 120.310 120.400 -0.044 0.000 2.896 134 D HA 0.498 5.142 4.640 0.008 0.000 0.241 134 D C 0.606 176.891 176.300 -0.025 0.000 1.188 134 D CA -0.726 53.249 54.000 -0.042 0.000 0.879 134 D CB 2.189 42.958 40.800 -0.053 0.000 1.553 134 D HN 0.686 nan 8.370 nan 0.000 0.515 135 A N 3.511 126.321 122.820 -0.018 0.000 2.239 135 A HA 0.020 4.345 4.320 0.008 0.000 0.209 135 A C 0.710 178.285 177.584 -0.014 0.000 1.171 135 A CA 0.512 52.541 52.037 -0.013 0.000 0.768 135 A CB -0.037 18.958 19.000 -0.008 0.000 0.790 135 A HN 0.506 nan 8.150 nan 0.000 0.478 136 D N 0.047 120.437 120.400 -0.016 0.000 2.447 136 D HA 0.151 4.796 4.640 0.008 0.000 0.265 136 D C -0.430 175.857 176.300 -0.022 0.000 1.250 136 D CA -0.350 53.641 54.000 -0.015 0.000 1.046 136 D CB 0.206 40.999 40.800 -0.012 0.000 1.095 136 D HN 0.058 nan 8.370 nan 0.000 0.555 137 D N 0.367 120.752 120.400 -0.026 0.000 2.342 137 D HA -0.006 4.639 4.640 0.008 0.000 0.260 137 D C 0.207 176.475 176.300 -0.054 0.000 1.278 137 D CA 0.019 53.997 54.000 -0.037 0.000 0.910 137 D CB 0.482 41.258 40.800 -0.039 0.000 1.079 137 D HN 0.129 nan 8.370 nan 0.000 0.496 138 D N 2.384 122.754 120.400 -0.050 0.000 2.348 138 D HA -0.040 4.605 4.640 0.008 0.000 0.211 138 D C 1.753 178.005 176.300 -0.079 0.000 0.998 138 D CA 0.245 54.209 54.000 -0.061 0.000 0.873 138 D CB 0.608 41.385 40.800 -0.039 0.000 0.925 138 D HN 0.214 nan 8.370 nan 0.000 0.524 139 V N 1.314 121.185 119.914 -0.070 0.000 2.323 139 V HA -0.086 4.039 4.120 0.008 0.000 0.244 139 V C 1.323 177.356 176.094 -0.101 0.000 1.041 139 V CA 1.630 63.887 62.300 -0.071 0.000 1.025 139 V CB -0.365 31.427 31.823 -0.052 0.000 0.656 139 V HN 0.412 nan 8.190 nan 0.000 0.451 140 N N 0.132 118.765 118.700 -0.111 0.000 2.451 140 N HA 0.118 4.863 4.740 0.008 0.000 0.271 140 N C 0.001 175.399 175.510 -0.187 0.000 1.410 140 N CA 0.529 53.495 53.050 -0.139 0.000 0.884 140 N CB 1.283 39.716 38.487 -0.091 0.000 1.332 140 N HN 0.587 nan 8.380 nan 0.000 0.498 141 T N -3.840 110.566 114.554 -0.246 0.000 2.711 141 T HA 0.360 4.714 4.350 0.008 0.000 0.302 141 T C -0.775 173.704 174.700 -0.367 0.000 1.373 141 T CA -0.541 61.397 62.100 -0.271 0.000 1.000 141 T CB 0.804 69.612 68.868 -0.100 0.000 1.483 141 T HN -0.055 nan 8.240 nan 0.000 0.499 142 Y N 0.234 120.522 120.300 -0.020 0.000 2.458 142 Y HA 0.382 4.936 4.550 0.006 0.000 0.256 142 Y C 1.992 177.872 175.900 -0.033 0.000 1.159 142 Y CA -0.591 57.492 58.100 -0.028 0.000 1.261 142 Y CB -0.524 37.920 38.460 -0.027 0.000 1.119 142 Y HN 0.655 nan 8.280 nan 0.000 0.524 143 N N 0.483 119.223 118.700 0.067 0.000 2.651 143 N HA -0.047 4.698 4.740 0.008 0.000 0.193 143 N C 1.002 176.517 175.510 0.009 0.000 1.149 143 N CA 0.689 53.758 53.050 0.033 0.000 0.933 143 N CB 0.088 38.582 38.487 0.012 0.000 0.974 143 N HN 0.265 nan 8.380 nan 0.000 0.448 144 A N -0.064 122.761 122.820 0.007 0.000 2.524 144 A HA 0.487 4.812 4.320 0.008 0.000 0.267 144 A C 0.002 177.574 177.584 -0.021 0.000 0.881 144 A CA -0.422 51.603 52.037 -0.019 0.000 1.077 144 A CB 0.389 19.373 19.000 -0.026 0.000 1.220 144 A HN 0.152 nan 8.150 nan 0.000 0.488 145 A N 1.327 124.155 122.820 0.014 0.000 2.343 145 A HA 0.607 4.932 4.320 0.008 0.000 0.305 145 A C -0.147 177.394 177.584 -0.071 0.000 1.308 145 A CA -0.094 51.952 52.037 0.015 0.000 0.949 145 A CB -0.257 18.822 19.000 0.131 0.000 1.148 145 A HN 0.271 nan 8.150 nan 0.000 0.545 146 I N 1.826 122.308 120.570 -0.148 0.000 2.440 146 I HA 0.536 4.710 4.170 0.008 0.000 0.294 146 I C 0.607 176.489 176.117 -0.391 0.000 0.995 146 I CA -0.345 60.774 61.300 -0.302 0.000 1.306 146 I CB 1.293 39.050 38.000 -0.405 0.000 1.407 146 I HN 0.664 nan 8.210 nan 0.000 0.501 147 A N 6.818 129.384 122.820 -0.423 0.000 2.353 147 A HA 0.686 5.010 4.320 0.008 0.000 0.299 147 A C -1.408 175.966 177.584 -0.349 0.000 1.089 147 A CA -0.486 51.352 52.037 -0.331 0.000 0.736 147 A CB 0.637 19.548 19.000 -0.147 0.000 1.195 147 A HN 0.493 nan 8.150 nan 0.000 0.447 148 Y N 1.122 121.424 120.300 0.003 0.000 2.320 148 Y HA 0.662 5.214 4.550 0.002 0.000 0.324 148 Y C 1.169 177.089 175.900 0.033 0.000 1.190 148 Y CA 0.152 58.273 58.100 0.034 0.000 1.215 148 Y CB 1.914 40.395 38.460 0.035 0.000 1.221 148 Y HN 0.768 nan 8.280 nan 0.000 0.486 149 T N -0.400 114.288 114.554 0.223 0.000 2.853 149 T HA 0.588 4.942 4.350 0.008 0.000 0.311 149 T C -1.286 173.477 174.700 0.105 0.000 1.307 149 T CA -0.900 61.276 62.100 0.127 0.000 1.019 149 T CB 1.341 70.259 68.868 0.083 0.000 1.264 149 T HN 0.399 nan 8.240 nan 0.000 0.497 150 I N 3.231 123.840 120.570 0.066 0.000 2.307 150 I HA 0.216 4.390 4.170 0.008 0.000 0.289 150 I C 1.301 177.442 176.117 0.039 0.000 1.021 150 I CA -0.509 60.815 61.300 0.040 0.000 1.224 150 I CB 1.587 39.606 38.000 0.031 0.000 1.376 150 I HN 0.619 nan 8.210 nan 0.000 0.470 151 V N 4.904 124.839 119.914 0.035 0.000 2.591 151 V HA -0.071 4.053 4.120 0.008 0.000 0.249 151 V C 0.920 177.029 176.094 0.026 0.000 1.053 151 V CA 1.149 63.468 62.300 0.033 0.000 1.068 151 V CB -0.385 31.458 31.823 0.034 0.000 0.689 151 V HN 0.921 nan 8.190 nan 0.000 0.462 152 S N -1.632 114.081 115.700 0.022 0.000 2.595 152 S HA 0.509 4.983 4.470 0.008 0.000 0.270 152 S C -1.229 173.390 174.600 0.032 0.000 1.145 152 S CA -0.788 57.427 58.200 0.025 0.000 0.825 152 S CB 2.457 65.669 63.200 0.021 0.000 1.107 152 S HN 0.235 nan 8.310 nan 0.000 0.461 153 Q N 0.074 119.902 119.800 0.046 0.000 2.375 153 Q HA 0.650 4.995 4.340 0.008 0.000 0.271 153 Q C -2.258 173.793 176.000 0.084 0.000 1.074 153 Q CA -0.399 55.455 55.803 0.085 0.000 0.808 153 Q CB 2.021 30.817 28.738 0.096 0.000 1.327 153 Q HN 0.783 nan 8.270 nan 0.000 0.441 154 D N 4.077 124.546 120.400 0.114 0.000 2.764 154 D HA 0.354 4.999 4.640 0.008 0.000 0.227 154 D C -2.689 173.633 176.300 0.037 0.000 1.347 154 D CA -1.295 52.739 54.000 0.057 0.000 0.953 154 D CB 2.032 42.847 40.800 0.025 0.000 1.476 154 D HN 0.212 nan 8.370 nan 0.000 0.585 155 P HA 0.164 nan 4.420 nan 0.000 0.275 155 P C -0.296 177.006 177.300 0.003 0.000 1.228 155 P CA -0.183 62.872 63.100 -0.075 0.000 0.786 155 P CB 0.950 32.528 31.700 -0.203 0.000 0.927 156 E N 1.042 121.225 120.200 -0.029 0.000 2.321 156 E HA 0.110 4.465 4.350 0.008 0.000 0.189 156 E C -0.284 176.275 176.600 -0.068 0.000 1.125 156 E CA -0.014 56.376 56.400 -0.015 0.000 1.005 156 E CB -0.206 29.489 29.700 -0.009 0.000 1.140 156 E HN 0.273 nan 8.360 nan 0.000 0.457 157 L N 0.020 121.150 121.223 -0.154 0.000 2.365 157 L HA 0.269 4.614 4.340 0.008 0.000 0.273 157 L C -1.844 174.917 176.870 -0.182 0.000 1.000 157 L CA -2.237 52.431 54.840 -0.286 0.000 0.819 157 L CB 1.861 43.506 42.059 -0.690 0.000 1.284 157 L HN -0.211 nan 8.230 nan 0.000 0.418 158 P HA -0.081 nan 4.420 nan 0.000 0.221 158 P C -1.168 176.226 177.300 0.157 0.000 1.145 158 P CA 1.130 64.271 63.100 0.067 0.000 0.795 158 P CB 0.050 31.879 31.700 0.215 0.000 0.775 159 H N -5.837 113.213 119.070 -0.033 0.000 2.921 159 H HA 0.240 4.800 4.556 0.006 0.000 0.287 159 H C 0.553 175.875 175.328 -0.011 0.000 1.434 159 H CA -1.070 54.962 56.048 -0.028 0.000 1.178 159 H CB 0.277 30.019 29.762 -0.034 0.000 1.836 159 H HN -0.275 nan 8.280 nan 0.000 0.495 160 K N 0.260 120.659 120.400 -0.001 0.000 2.362 160 K HA 0.010 4.334 4.320 0.008 0.000 0.200 160 K C -0.401 176.167 176.600 -0.054 0.000 1.046 160 K CA 1.469 57.741 56.287 -0.025 0.000 0.952 160 K CB -0.182 32.337 32.500 0.032 0.000 0.753 160 K HN 0.439 nan 8.250 nan 0.000 0.466 161 N N 0.664 119.352 118.700 -0.020 0.000 2.839 161 N HA 0.155 4.899 4.740 0.008 0.000 0.314 161 N C 0.249 175.670 175.510 -0.148 0.000 1.449 161 N CA -0.218 52.839 53.050 0.011 0.000 1.050 161 N CB 0.705 39.281 38.487 0.148 0.000 1.364 161 N HN 0.085 nan 8.380 nan 0.000 0.512 162 M N -0.420 118.905 119.600 -0.458 0.000 2.123 162 M HA 0.082 4.566 4.480 0.008 0.000 0.263 162 M C 0.040 175.949 176.300 -0.651 0.000 1.069 162 M CA 1.303 56.189 55.300 -0.689 0.000 1.133 162 M CB -0.425 31.555 32.600 -1.034 0.000 1.356 162 M HN 0.124 nan 8.290 nan 0.000 0.415 163 F N -1.235 118.596 119.950 -0.197 0.000 2.557 163 F HA 0.542 5.071 4.527 0.004 0.000 0.336 163 F C 0.441 176.196 175.800 -0.074 0.000 1.058 163 F CA -0.814 57.109 58.000 -0.129 0.000 0.988 163 F CB 1.445 40.359 39.000 -0.143 0.000 1.275 163 F HN -0.236 nan 8.300 nan 0.000 0.488 164 T N 0.406 115.061 114.554 0.168 0.000 2.932 164 T HA 0.550 4.905 4.350 0.008 0.000 0.318 164 T C -2.058 172.679 174.700 0.062 0.000 1.265 164 T CA -0.571 61.580 62.100 0.086 0.000 1.036 164 T CB 1.593 70.493 68.868 0.053 0.000 1.209 164 T HN 0.546 nan 8.240 nan 0.000 0.484 165 V N 4.866 124.805 119.914 0.041 0.000 2.495 165 V HA 0.572 4.697 4.120 0.008 0.000 0.298 165 V C -0.061 176.058 176.094 0.043 0.000 1.031 165 V CA -0.976 61.335 62.300 0.019 0.000 0.871 165 V CB 1.684 33.506 31.823 -0.001 0.000 0.988 165 V HN 0.935 nan 8.190 nan 0.000 0.432 166 N N 5.278 123.998 118.700 0.033 0.000 2.427 166 N HA 0.051 4.795 4.740 0.008 0.000 0.269 166 N C 1.204 176.781 175.510 0.110 0.000 1.235 166 N CA 0.493 53.575 53.050 0.053 0.000 0.934 166 N CB 0.466 38.975 38.487 0.036 0.000 1.121 166 N HN 0.805 nan 8.380 nan 0.000 0.480 167 R N 3.166 123.728 120.500 0.103 0.000 2.174 167 R HA -0.196 4.149 4.340 0.008 0.000 0.253 167 R C 0.311 176.702 176.300 0.152 0.000 1.165 167 R CA 1.990 58.163 56.100 0.122 0.000 0.984 167 R CB 0.241 30.574 30.300 0.055 0.000 0.873 167 R HN 0.637 nan 8.270 nan 0.000 0.456 168 D N -1.487 118.992 120.400 0.132 0.000 2.355 168 D HA -0.070 4.575 4.640 0.008 0.000 0.233 168 D C 1.892 178.330 176.300 0.230 0.000 0.997 168 D CA 1.832 55.908 54.000 0.126 0.000 0.920 168 D CB -0.596 40.244 40.800 0.066 0.000 1.063 168 D HN 0.346 nan 8.370 nan 0.000 0.465 169 T N -1.484 113.159 114.554 0.148 0.000 2.833 169 T HA 0.054 4.409 4.350 0.008 0.000 0.269 169 T C 1.744 176.456 174.700 0.020 0.000 1.054 169 T CA 1.631 63.791 62.100 0.100 0.000 1.135 169 T CB -0.290 68.600 68.868 0.037 0.000 0.869 169 T HN 0.334 nan 8.240 nan 0.000 0.466 170 G N 0.340 109.116 108.800 -0.041 0.000 2.136 170 G HA2 -0.184 3.780 3.960 0.008 0.000 0.242 170 G HA3 -0.184 3.780 3.960 0.008 0.000 0.242 170 G C 0.003 174.709 174.900 -0.324 0.000 0.989 170 G CA -0.066 44.727 45.100 -0.511 0.000 0.682 170 G HN 0.756 nan 8.290 nan 0.000 0.522 171 V N 1.237 121.063 119.914 -0.147 0.000 2.461 171 V HA 0.522 4.646 4.120 0.008 0.000 0.275 171 V C 0.666 176.712 176.094 -0.080 0.000 1.047 171 V CA -0.517 61.718 62.300 -0.108 0.000 0.955 171 V CB 1.278 33.070 31.823 -0.051 0.000 0.988 171 V HN 0.284 nan 8.190 nan 0.000 0.471 172 I N 4.817 125.331 120.570 -0.094 0.000 2.312 172 I HA 0.340 4.514 4.170 0.008 0.000 0.291 172 I C 0.583 176.713 176.117 0.022 0.000 1.031 172 I CA 1.020 62.286 61.300 -0.056 0.000 1.293 172 I CB 1.176 39.091 38.000 -0.142 0.000 1.403 172 I HN 0.540 nan 8.210 nan 0.000 0.484 173 S N 4.068 119.816 115.700 0.080 0.000 2.648 173 S HA 0.535 5.010 4.470 0.008 0.000 0.305 173 S C -0.697 174.015 174.600 0.185 0.000 1.094 173 S CA -0.701 57.564 58.200 0.108 0.000 0.983 173 S CB 2.346 65.577 63.200 0.052 0.000 1.101 173 S HN 0.398 nan 8.310 nan 0.000 0.514 174 V N 3.477 123.460 119.914 0.115 0.000 2.427 174 V HA 0.202 4.327 4.120 0.008 0.000 0.268 174 V C 0.673 176.710 176.094 -0.095 0.000 1.046 174 V CA -0.077 62.182 62.300 -0.069 0.000 0.970 174 V CB 0.698 32.443 31.823 -0.130 0.000 1.001 174 V HN 0.835 nan 8.190 nan 0.000 0.476 175 L N 6.286 127.427 121.223 -0.137 0.000 2.102 175 L HA 0.228 4.573 4.340 0.008 0.000 0.202 175 L C 1.269 178.097 176.870 -0.070 0.000 1.076 175 L CA 2.120 56.918 54.840 -0.070 0.000 0.761 175 L CB -0.111 41.926 42.059 -0.037 0.000 0.921 175 L HN 0.871 nan 8.230 nan 0.000 0.444 176 T N -2.685 111.809 114.554 -0.100 0.000 2.926 176 T HA 0.629 4.984 4.350 0.008 0.000 0.289 176 T C -0.057 174.598 174.700 -0.075 0.000 1.054 176 T CA -0.236 61.840 62.100 -0.041 0.000 1.015 176 T CB 1.304 70.224 68.868 0.086 0.000 1.167 176 T HN 0.309 nan 8.240 nan 0.000 0.526 177 S N -0.971 114.708 115.700 -0.034 0.000 2.646 177 S HA 0.720 5.194 4.470 0.008 0.000 0.276 177 S C 0.949 175.551 174.600 0.003 0.000 1.222 177 S CA -0.184 57.996 58.200 -0.032 0.000 1.014 177 S CB 0.807 63.994 63.200 -0.021 0.000 0.991 177 S HN 2.181 nan 8.310 nan 0.000 0.533 178 G N 0.165 108.968 108.800 0.006 0.000 2.148 178 G HA2 -0.112 3.853 3.960 0.008 0.000 0.120 178 G HA3 -0.112 3.853 3.960 0.008 0.000 0.120 178 G C -0.309 174.633 174.900 0.071 0.000 1.034 178 G CA -0.702 44.427 45.100 0.049 0.000 0.710 178 G HN 0.695 nan 8.290 nan 0.000 0.495 179 L N 2.081 123.327 121.223 0.038 0.000 2.536 179 L HA 0.254 4.598 4.340 0.008 0.000 0.282 179 L C -0.131 176.818 176.870 0.133 0.000 1.174 179 L CA 0.009 54.903 54.840 0.089 0.000 0.989 179 L CB 0.325 42.406 42.059 0.037 0.000 1.311 179 L HN 0.109 nan 8.230 nan 0.000 0.455 180 D N 4.053 124.568 120.400 0.191 0.000 2.456 180 D HA 0.038 4.682 4.640 0.008 0.000 0.219 180 D C 1.258 177.615 176.300 0.096 0.000 1.126 180 D CA -0.176 53.902 54.000 0.129 0.000 0.890 180 D CB 0.924 41.797 40.800 0.122 0.000 1.025 180 D HN 0.492 nan 8.370 nan 0.000 0.511 181 R N 3.028 123.570 120.500 0.069 0.000 2.152 181 R HA -0.135 4.209 4.340 0.008 0.000 0.232 181 R C 0.868 177.144 176.300 -0.039 0.000 1.117 181 R CA 1.128 57.252 56.100 0.041 0.000 0.981 181 R CB 0.052 30.380 30.300 0.047 0.000 0.870 181 R HN 0.377 nan 8.270 nan 0.000 0.451 182 E N 0.755 120.915 120.200 -0.068 0.000 2.012 182 E HA -0.154 4.201 4.350 0.008 0.000 0.197 182 E C 2.106 178.577 176.600 -0.214 0.000 1.007 182 E CA 2.053 58.386 56.400 -0.112 0.000 0.816 182 E CB -0.057 29.586 29.700 -0.096 0.000 0.762 182 E HN 0.348 nan 8.360 nan 0.000 0.451 183 S N -0.427 115.035 115.700 -0.397 0.000 2.371 183 S HA -0.036 4.439 4.470 0.008 0.000 0.221 183 S C 0.058 174.150 174.600 -0.846 0.000 1.036 183 S CA 0.751 58.493 58.200 -0.763 0.000 0.965 183 S CB 0.060 62.479 63.200 -1.302 0.000 0.845 183 S HN 0.201 nan 8.310 nan 0.000 0.475 184 Y N 0.935 121.196 120.300 -0.066 0.000 2.749 184 Y HA 0.412 4.966 4.550 0.008 0.000 0.343 184 Y C -2.392 173.410 175.900 -0.162 0.000 1.015 184 Y CA -2.636 55.359 58.100 -0.175 0.000 1.270 184 Y CB 0.806 39.117 38.460 -0.249 0.000 1.097 184 Y HN 0.105 nan 8.280 nan 0.000 0.571 185 P HA 0.156 nan 4.420 nan 0.000 0.267 185 P C -0.119 177.194 177.300 0.022 0.000 1.289 185 P CA 0.243 63.352 63.100 0.016 0.000 0.866 185 P CB 1.036 32.733 31.700 -0.006 0.000 1.309 186 T N 0.122 114.619 114.554 -0.095 0.000 2.971 186 T HA 0.478 4.833 4.350 0.008 0.000 0.304 186 T C -1.714 172.854 174.700 -0.219 0.000 1.038 186 T CA -0.118 61.948 62.100 -0.056 0.000 1.007 186 T CB 1.148 69.993 68.868 -0.038 0.000 1.055 186 T HN -0.224 nan 8.240 nan 0.000 0.451 187 Y N 1.112 121.447 120.300 0.059 0.000 2.391 187 Y HA 0.482 5.038 4.550 0.011 0.000 0.341 187 Y C 0.532 176.415 175.900 -0.028 0.000 0.965 187 Y CA -0.790 57.339 58.100 0.049 0.000 1.067 187 Y CB 2.218 40.766 38.460 0.146 0.000 1.199 187 Y HN 0.442 nan 8.280 nan 0.000 0.450 188 T N 5.502 120.123 114.554 0.111 0.000 2.963 188 T HA 0.462 4.816 4.350 0.008 0.000 0.343 188 T C -0.346 174.369 174.700 0.025 0.000 1.146 188 T CA -0.519 61.600 62.100 0.033 0.000 1.016 188 T CB -0.217 68.657 68.868 0.010 0.000 1.046 188 T HN 0.339 nan 8.240 nan 0.000 0.496 189 L N 2.761 123.969 121.223 -0.024 0.000 2.334 189 L HA 0.566 4.911 4.340 0.008 0.000 0.277 189 L C -0.049 176.786 176.870 -0.058 0.000 1.075 189 L CA -0.955 53.859 54.840 -0.043 0.000 0.804 189 L CB 1.298 43.288 42.059 -0.115 0.000 1.174 189 L HN 0.268 nan 8.230 nan 0.000 0.438 190 V N 4.080 123.969 119.914 -0.041 0.000 2.275 190 V HA 0.187 4.312 4.120 0.008 0.000 0.272 190 V C 0.175 176.239 176.094 -0.051 0.000 1.028 190 V CA -0.650 61.619 62.300 -0.052 0.000 0.810 190 V CB 1.346 33.157 31.823 -0.020 0.000 1.043 190 V HN 0.523 nan 8.190 nan 0.000 0.453 191 V N 2.674 122.519 119.914 -0.114 0.000 2.785 191 V HA 0.652 4.777 4.120 0.008 0.000 0.300 191 V C -0.251 175.882 176.094 0.065 0.000 1.062 191 V CA -0.406 61.864 62.300 -0.051 0.000 1.029 191 V CB 1.523 33.280 31.823 -0.111 0.000 1.024 191 V HN 0.860 nan 8.190 nan 0.000 0.477 192 Q N 1.844 121.799 119.800 0.259 0.000 2.413 192 Q HA 0.778 5.123 4.340 0.008 0.000 0.276 192 Q C -1.118 175.145 176.000 0.439 0.000 1.099 192 Q CA -0.821 55.202 55.803 0.365 0.000 0.814 192 Q CB 2.300 31.148 28.738 0.184 0.000 1.379 192 Q HN 1.259 nan 8.270 nan 0.000 0.436 193 A N 1.524 124.517 122.820 0.288 0.000 2.356 193 A HA 0.879 5.203 4.320 0.008 0.000 0.310 193 A C -1.515 176.012 177.584 -0.094 0.000 1.075 193 A CA -0.196 51.805 52.037 -0.060 0.000 0.746 193 A CB 1.663 20.420 19.000 -0.406 0.000 1.221 193 A HN 0.710 nan 8.150 nan 0.000 0.443 194 A N 2.839 125.574 122.820 -0.142 0.000 2.374 194 A HA 0.695 5.020 4.320 0.008 0.000 0.305 194 A C -0.373 177.136 177.584 -0.125 0.000 1.053 194 A CA -0.509 51.471 52.037 -0.095 0.000 0.726 194 A CB 0.739 19.710 19.000 -0.049 0.000 1.229 194 A HN 0.992 nan 8.150 nan 0.000 0.431 195 D N 0.878 121.223 120.400 -0.092 0.000 2.356 195 D HA 0.301 4.946 4.640 0.008 0.000 0.258 195 D C 0.499 176.770 176.300 -0.048 0.000 1.279 195 D CA -0.443 53.513 54.000 -0.074 0.000 1.016 195 D CB 0.104 40.876 40.800 -0.047 0.000 1.107 195 D HN 0.732 nan 8.370 nan 0.000 0.544 196 L N -1.628 119.589 121.223 -0.011 0.000 3.843 196 L HA -0.252 4.093 4.340 0.008 0.000 0.411 196 L C -0.048 176.783 176.870 -0.064 0.000 1.205 196 L CA 1.452 56.288 54.840 -0.006 0.000 0.945 196 L CB -2.263 39.789 42.059 -0.011 0.000 1.929 196 L HN 0.718 nan 8.230 nan 0.000 0.934 197 Q N -1.493 118.267 119.800 -0.066 0.000 2.463 197 Q HA -0.200 4.144 4.340 0.008 0.000 0.299 197 Q C 1.332 177.279 176.000 -0.088 0.000 1.353 197 Q CA 1.175 56.923 55.803 -0.093 0.000 0.828 197 Q CB -1.677 26.981 28.738 -0.133 0.000 1.157 197 Q HN 1.201 nan 8.270 nan 0.000 0.436 198 G N -1.130 107.619 108.800 -0.086 0.000 2.199 198 G HA2 -0.312 3.653 3.960 0.008 0.000 0.254 198 G HA3 -0.312 3.653 3.960 0.008 0.000 0.254 198 G C 0.599 175.470 174.900 -0.047 0.000 0.982 198 G CA 0.415 45.475 45.100 -0.067 0.000 0.632 198 G HN 0.388 nan 8.290 nan 0.000 0.529 199 E N 0.432 120.602 120.200 -0.050 0.000 2.251 199 E HA 0.196 4.551 4.350 0.008 0.000 0.194 199 E C 2.007 178.592 176.600 -0.025 0.000 0.964 199 E CA 0.883 57.261 56.400 -0.037 0.000 0.868 199 E CB -0.171 29.502 29.700 -0.045 0.000 0.828 199 E HN 0.570 nan 8.360 nan 0.000 0.481 200 G N 1.283 110.068 108.800 -0.025 0.000 2.783 200 G HA2 0.370 4.335 3.960 0.008 0.000 0.182 200 G HA3 0.370 4.335 3.960 0.008 0.000 0.182 200 G C 0.172 175.064 174.900 -0.012 0.000 1.516 200 G CA -0.667 44.424 45.100 -0.015 0.000 1.079 200 G HN 0.013 nan 8.290 nan 0.000 0.573 201 L N 0.843 122.060 121.223 -0.009 0.000 2.506 201 L HA 0.313 4.658 4.340 0.008 0.000 0.281 201 L C 0.749 177.614 176.870 -0.009 0.000 1.228 201 L CA -0.078 54.760 54.840 -0.004 0.000 0.850 201 L CB 0.415 42.473 42.059 -0.002 0.000 1.110 201 L HN 0.585 nan 8.230 nan 0.000 0.496 202 S N 0.826 116.530 115.700 0.008 0.000 2.704 202 S HA 0.852 5.327 4.470 0.008 0.000 0.296 202 S C -0.514 174.118 174.600 0.053 0.000 1.138 202 S CA -0.747 57.465 58.200 0.020 0.000 0.875 202 S CB 2.487 65.707 63.200 0.035 0.000 1.151 202 S HN 0.585 nan 8.310 nan 0.000 0.500 203 T N 1.086 115.702 114.554 0.103 0.000 2.840 203 T HA 0.753 5.108 4.350 0.008 0.000 0.317 203 T C -1.288 173.630 174.700 0.363 0.000 1.401 203 T CA -0.679 61.530 62.100 0.182 0.000 1.028 203 T CB 1.854 70.818 68.868 0.159 0.000 1.317 203 T HN 1.057 nan 8.240 nan 0.000 0.495 204 T N -0.648 114.099 114.554 0.321 0.000 2.906 204 T HA 0.938 5.292 4.350 0.008 0.000 0.295 204 T C -0.869 173.861 174.700 0.050 0.000 1.061 204 T CA -0.982 61.257 62.100 0.231 0.000 1.000 204 T CB 2.043 70.967 68.868 0.092 0.000 1.103 204 T HN 0.983 nan 8.240 nan 0.000 0.486 205 A N 1.791 124.399 122.820 -0.355 0.000 2.587 205 A HA 0.784 5.109 4.320 0.008 0.000 0.293 205 A C -1.115 176.284 177.584 -0.309 0.000 1.087 205 A CA -1.166 50.653 52.037 -0.364 0.000 0.692 205 A CB 1.482 20.128 19.000 -0.589 0.000 1.291 205 A HN 0.833 nan 8.150 nan 0.000 0.407 206 K N 0.552 120.870 120.400 -0.137 0.000 2.123 206 K HA 0.817 5.142 4.320 0.008 0.000 0.248 206 K C -0.457 176.123 176.600 -0.032 0.000 0.969 206 K CA -0.315 55.917 56.287 -0.092 0.000 0.882 206 K CB 1.775 34.243 32.500 -0.053 0.000 1.080 206 K HN 1.118 nan 8.250 nan 0.000 0.441 207 A N 1.438 124.221 122.820 -0.061 0.000 2.335 207 A HA 0.485 4.810 4.320 0.008 0.000 0.304 207 A C -0.909 176.635 177.584 -0.067 0.000 1.118 207 A CA -0.835 51.173 52.037 -0.048 0.000 0.757 207 A CB 1.038 19.949 19.000 -0.147 0.000 1.188 207 A HN 0.366 nan 8.150 nan 0.000 0.460 208 V N 4.367 124.259 119.914 -0.036 0.000 2.328 208 V HA 0.307 4.432 4.120 0.008 0.000 0.278 208 V C -0.588 175.482 176.094 -0.040 0.000 1.021 208 V CA -0.124 62.157 62.300 -0.031 0.000 0.838 208 V CB 0.579 32.394 31.823 -0.014 0.000 0.999 208 V HN 0.708 nan 8.190 nan 0.000 0.447 209 I N 3.987 124.526 120.570 -0.052 0.000 2.353 209 I HA 0.421 4.595 4.170 0.008 0.000 0.293 209 I C 0.606 176.775 176.117 0.087 0.000 0.992 209 I CA 0.319 61.594 61.300 -0.042 0.000 1.268 209 I CB 1.785 39.642 38.000 -0.239 0.000 1.387 209 I HN 0.438 nan 8.210 nan 0.000 0.478 210 T N 5.681 120.284 114.554 0.081 0.000 2.893 210 T HA 0.400 4.755 4.350 0.008 0.000 0.324 210 T C -0.039 174.734 174.700 0.122 0.000 1.082 210 T CA -0.467 61.691 62.100 0.097 0.000 0.983 210 T CB 0.541 69.438 68.868 0.049 0.000 1.005 210 T HN 0.219 nan 8.240 nan 0.000 0.475 211 V N 5.080 125.105 119.914 0.185 0.000 2.843 211 V HA 0.419 4.544 4.120 0.008 0.000 0.305 211 V C 0.489 176.646 176.094 0.106 0.000 1.065 211 V CA -0.032 62.375 62.300 0.179 0.000 1.116 211 V CB 0.272 32.241 31.823 0.244 0.000 0.968 211 V HN 0.916 nan 8.190 nan 0.000 0.487 212 K N 1.257 121.707 120.400 0.083 0.000 2.544 212 K HA 0.480 4.804 4.320 0.008 0.000 0.282 212 K C -1.650 174.977 176.600 0.044 0.000 1.020 212 K CA -1.006 55.313 56.287 0.053 0.000 0.830 212 K CB 1.268 33.794 32.500 0.043 0.000 1.521 212 K HN 0.355 nan 8.250 nan 0.000 0.376 213 D N 1.165 121.584 120.400 0.030 0.000 2.396 213 D HA 0.198 4.842 4.640 0.008 0.000 0.225 213 D C 0.895 177.209 176.300 0.023 0.000 1.121 213 D CA -0.598 53.417 54.000 0.025 0.000 0.853 213 D CB 0.840 41.650 40.800 0.017 0.000 1.043 213 D HN 0.677 nan 8.370 nan 0.000 0.500 214 I N 3.610 124.195 120.570 0.025 0.000 2.103 214 I HA -0.300 3.875 4.170 0.008 0.000 0.241 214 I C 0.412 176.539 176.117 0.017 0.000 1.036 214 I CA 1.161 62.474 61.300 0.023 0.000 1.300 214 I CB 0.066 38.079 38.000 0.022 0.000 1.010 214 I HN 0.327 nan 8.210 nan 0.000 0.406 215 N N 2.987 121.696 118.700 0.015 0.000 2.416 215 N HA -0.005 4.739 4.740 0.008 0.000 0.265 215 N C -0.942 174.575 175.510 0.011 0.000 1.195 215 N CA 0.197 53.254 53.050 0.011 0.000 0.943 215 N CB 0.182 38.675 38.487 0.010 0.000 1.115 215 N HN 0.327 nan 8.380 nan 0.000 0.481 216 D N 1.388 121.795 120.400 0.010 0.000 3.167 216 D HA -0.174 4.471 4.640 0.008 0.000 0.232 216 D C -0.181 176.123 176.300 0.007 0.000 1.231 216 D CA 0.763 54.769 54.000 0.009 0.000 0.845 216 D CB -0.476 40.329 40.800 0.008 0.000 1.157 216 D HN 0.263 nan 8.370 nan 0.000 0.576 217 N N 1.913 120.617 118.700 0.008 0.000 2.469 217 N HA 0.376 5.121 4.740 0.008 0.000 0.239 217 N C 0.169 175.682 175.510 0.004 0.000 1.053 217 N CA 0.136 53.190 53.050 0.006 0.000 0.937 217 N CB 0.790 39.280 38.487 0.006 0.000 1.163 217 N HN 0.738 nan 8.380 nan 0.000 0.509 218 A N 0.000 122.822 122.820 0.003 0.000 2.254 218 A HA 0.000 4.325 4.320 0.008 0.000 0.244 218 A CA 0.000 52.038 52.037 0.002 0.000 0.836 218 A CB 0.000 19.000 19.000 0.000 0.000 0.831 218 A HN 0.000 nan 8.150 nan 0.000 0.486