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 2g4r_1_A DATA FIRST_RESID 3 DATA SEQUENCE TRSARIVVVS SRAAAGVYTD DCGPIIAGWL EQHGFSSVQP QVVADGNPVG DATA SEQUENCE EALHDAVNAG VDVIITSGGT GISPTDTTPE HTVAVLDYVI PGLADAIRRS DATA SEQUENCE GLPKVPTSVL SRGVCGVAGR TLIINLPGSP GGVRDGLGVL ADVLDHALEQ DATA SEQUENCE IAG 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.325 174.700 -0.625 0.000 1.109 3 T CA 0.000 61.867 62.100 -0.389 0.000 1.349 3 T CB 0.000 68.699 68.868 -0.281 0.000 0.612 4 R N 1.554 121.564 120.500 -0.817 0.000 3.080 4 R HA 0.142 4.419 4.340 -0.105 0.000 0.058 4 R C -0.634 175.584 176.300 -0.136 0.000 0.799 4 R CA 0.587 56.399 56.100 -0.480 0.000 2.610 4 R CB -0.147 30.035 30.300 -0.196 0.000 1.404 4 R HN 0.636 nan 8.270 nan 0.000 0.489 5 S N 0.867 116.663 115.700 0.160 0.000 2.500 5 S HA 0.903 5.311 4.470 -0.105 0.000 0.301 5 S C -0.671 174.169 174.600 0.400 0.000 1.092 5 S CA -0.090 58.294 58.200 0.305 0.000 1.030 5 S CB 2.452 65.737 63.200 0.141 0.000 1.031 5 S HN 0.521 nan 8.310 nan 0.000 0.483 6 A N 2.773 125.751 122.820 0.263 0.000 2.606 6 A HA 0.883 5.140 4.320 -0.105 0.000 0.293 6 A C -0.878 176.720 177.584 0.024 0.000 1.082 6 A CA -1.080 50.998 52.037 0.068 0.000 0.685 6 A CB 1.503 20.350 19.000 -0.255 0.000 1.284 6 A HN 0.863 nan 8.150 nan 0.000 0.408 7 R N -0.231 120.259 120.500 -0.017 0.000 2.854 7 R HA 0.749 5.026 4.340 -0.105 0.000 0.271 7 R C -1.453 174.818 176.300 -0.048 0.000 0.994 7 R CA -0.714 55.373 56.100 -0.021 0.000 0.945 7 R CB 2.128 32.423 30.300 -0.009 0.000 1.194 7 R HN 0.623 nan 8.270 nan 0.000 0.476 8 I N 1.575 122.122 120.570 -0.037 0.000 2.436 8 I HA 0.350 4.457 4.170 -0.105 0.000 0.289 8 I C -0.801 175.296 176.117 -0.035 0.000 1.010 8 I CA -0.968 60.305 61.300 -0.044 0.000 1.098 8 I CB 2.220 40.200 38.000 -0.034 0.000 1.266 8 I HN 0.147 nan 8.210 nan 0.000 0.434 9 V N 7.067 126.956 119.914 -0.042 0.000 2.409 9 V HA 0.334 4.392 4.120 -0.105 0.000 0.290 9 V C -0.138 175.933 176.094 -0.038 0.000 1.017 9 V CA -0.686 61.592 62.300 -0.037 0.000 0.841 9 V CB 1.903 33.701 31.823 -0.042 0.000 1.003 9 V HN 0.392 nan 8.190 nan 0.000 0.426 10 V N 5.771 125.667 119.914 -0.029 0.000 2.383 10 V HA 0.380 4.437 4.120 -0.105 0.000 0.275 10 V C 0.043 176.123 176.094 -0.023 0.000 1.036 10 V CA -0.548 61.738 62.300 -0.024 0.000 0.889 10 V CB 1.790 33.606 31.823 -0.011 0.000 0.985 10 V HN 0.609 nan 8.190 nan 0.000 0.459 11 V N 4.398 124.295 119.914 -0.028 0.000 2.318 11 V HA 0.635 4.693 4.120 -0.105 0.000 0.271 11 V C 0.180 176.258 176.094 -0.027 0.000 1.030 11 V CA 0.055 62.335 62.300 -0.033 0.000 0.844 11 V CB 0.962 32.761 31.823 -0.040 0.000 1.015 11 V HN 0.909 nan 8.190 nan 0.000 0.460 12 S N 2.874 118.560 115.700 -0.024 0.000 2.616 12 S HA 0.290 4.697 4.470 -0.105 0.000 0.276 12 S C 0.719 175.304 174.600 -0.026 0.000 1.159 12 S CA -0.205 57.978 58.200 -0.027 0.000 1.000 12 S CB 1.999 65.196 63.200 -0.005 0.000 1.117 12 S HN 0.560 nan 8.310 nan 0.000 0.464 13 S N 3.925 119.601 115.700 -0.040 0.000 2.368 13 S HA -0.059 4.349 4.470 -0.105 0.000 0.224 13 S C 1.910 176.496 174.600 -0.023 0.000 1.029 13 S CA 1.048 59.228 58.200 -0.032 0.000 0.988 13 S CB -0.183 62.995 63.200 -0.037 0.000 0.838 13 S HN 0.760 nan 8.310 nan 0.000 0.462 14 R N 1.340 121.814 120.500 -0.043 0.000 2.073 14 R HA -0.010 4.268 4.340 -0.105 0.000 0.234 14 R C 2.599 178.938 176.300 0.065 0.000 1.134 14 R CA 1.385 57.477 56.100 -0.013 0.000 0.952 14 R CB -0.547 29.689 30.300 -0.107 0.000 0.850 14 R HN 0.398 nan 8.270 nan 0.000 0.433 15 A N 1.093 123.963 122.820 0.083 0.000 1.933 15 A HA -0.075 4.183 4.320 -0.105 0.000 0.218 15 A C 2.331 179.949 177.584 0.057 0.000 1.175 15 A CA 1.590 53.697 52.037 0.117 0.000 0.628 15 A CB -0.598 18.476 19.000 0.123 0.000 0.814 15 A HN 0.407 nan 8.150 nan 0.000 0.444 16 A N -0.304 122.533 122.820 0.029 0.000 1.969 16 A HA 0.248 4.505 4.320 -0.105 0.000 0.218 16 A C 2.267 179.859 177.584 0.014 0.000 1.169 16 A CA 1.646 53.691 52.037 0.013 0.000 0.635 16 A CB -0.704 18.294 19.000 -0.002 0.000 0.810 16 A HN 1.050 nan 8.150 nan 0.000 0.445 17 A N -1.595 121.236 122.820 0.019 0.000 2.235 17 A HA 0.397 4.654 4.320 -0.105 0.000 0.208 17 A C 1.756 179.356 177.584 0.026 0.000 1.172 17 A CA 1.174 53.222 52.037 0.018 0.000 0.786 17 A CB -1.004 18.006 19.000 0.015 0.000 0.804 17 A HN 1.868 nan 8.150 nan 0.000 0.479 18 G N -1.309 107.512 108.800 0.035 0.000 2.147 18 G HA2 -0.205 3.693 3.960 -0.105 0.000 0.244 18 G HA3 -0.205 3.693 3.960 -0.105 0.000 0.244 18 G C 0.690 175.616 174.900 0.043 0.000 1.005 18 G CA 0.838 45.957 45.100 0.033 0.000 0.713 18 G HN 1.682 nan 8.290 nan 0.000 0.515 19 V N -4.177 115.781 119.914 0.073 0.000 3.176 19 V HA 0.763 4.821 4.120 -0.105 0.000 0.332 19 V C 0.002 176.208 176.094 0.188 0.000 1.414 19 V CA -0.416 61.940 62.300 0.094 0.000 1.133 19 V CB -0.306 31.566 31.823 0.080 0.000 1.088 19 V HN 0.675 nan 8.190 nan 0.000 0.473 20 Y N 0.697 120.993 120.300 -0.006 0.000 2.581 20 Y HA 0.602 5.089 4.550 -0.105 0.000 0.337 20 Y C 0.321 176.217 175.900 -0.007 0.000 1.108 20 Y CA -0.367 57.729 58.100 -0.007 0.000 1.033 20 Y CB 2.011 40.467 38.460 -0.008 0.000 1.318 20 Y HN 0.254 nan 8.280 nan 0.000 0.459 21 T N 0.200 114.503 114.554 -0.419 0.000 2.901 21 T HA 0.192 4.479 4.350 -0.105 0.000 0.301 21 T C -0.478 174.214 174.700 -0.013 0.000 1.012 21 T CA -0.474 61.497 62.100 -0.216 0.000 1.135 21 T CB 0.775 69.447 68.868 -0.326 0.000 0.936 21 T HN 0.539 nan 8.240 nan 0.000 0.539 22 D N 2.001 122.403 120.400 0.003 0.000 2.467 22 D HA 0.213 4.790 4.640 -0.105 0.000 0.220 22 D C 0.425 176.728 176.300 0.006 0.000 1.103 22 D CA -0.923 53.093 54.000 0.028 0.000 0.886 22 D CB 0.665 41.479 40.800 0.023 0.000 1.025 22 D HN 0.630 nan 8.370 nan 0.000 0.514 23 D N 1.332 121.738 120.400 0.010 0.000 2.346 23 D HA -0.043 4.534 4.640 -0.105 0.000 0.206 23 D C 1.512 177.813 176.300 0.003 0.000 1.001 23 D CA 0.102 54.103 54.000 0.001 0.000 0.871 23 D CB -0.489 40.309 40.800 -0.003 0.000 0.943 23 D HN 0.335 nan 8.370 nan 0.000 0.518 24 C N 0.754 120.056 119.300 0.004 0.000 2.486 24 C HA 0.212 4.610 4.460 -0.105 0.000 0.279 24 C C 2.887 177.869 174.990 -0.014 0.000 1.302 24 C CA 0.814 59.826 59.018 -0.010 0.000 1.720 24 C CB -1.057 26.673 27.740 -0.016 0.000 2.030 24 C HN 0.536 nan 8.230 nan 0.000 0.490 25 G N 2.169 110.965 108.800 -0.008 0.000 2.491 25 G HA2 -0.218 3.679 3.960 -0.105 0.000 0.218 25 G HA3 -0.218 3.679 3.960 -0.105 0.000 0.218 25 G C -0.453 174.451 174.900 0.006 0.000 1.180 25 G CA 1.341 46.437 45.100 -0.006 0.000 0.774 25 G HN 0.404 nan 8.290 nan 0.000 0.562 26 P HA -0.062 nan 4.420 nan 0.000 0.216 26 P C 1.922 179.245 177.300 0.038 0.000 1.150 26 P CA 0.783 63.897 63.100 0.024 0.000 0.837 26 P CB -0.103 31.608 31.700 0.018 0.000 0.786 27 I N -1.157 119.430 120.570 0.029 0.000 2.163 27 I HA -0.248 3.859 4.170 -0.105 0.000 0.243 27 I C 2.308 178.465 176.117 0.067 0.000 1.085 27 I CA 1.561 62.886 61.300 0.042 0.000 1.347 27 I CB -0.648 37.359 38.000 0.011 0.000 1.044 27 I HN -0.130 nan 8.210 nan 0.000 0.408 28 I N 0.731 121.314 120.570 0.021 0.000 2.252 28 I HA -0.260 3.847 4.170 -0.105 0.000 0.245 28 I C 2.808 178.991 176.117 0.111 0.000 1.102 28 I CA 1.267 62.579 61.300 0.019 0.000 1.385 28 I CB -0.555 37.410 38.000 -0.058 0.000 1.064 28 I HN 0.177 nan 8.210 nan 0.000 0.414 29 A N 1.033 123.899 122.820 0.077 0.000 1.933 29 A HA -0.130 4.127 4.320 -0.105 0.000 0.218 29 A C 2.432 180.091 177.584 0.124 0.000 1.175 29 A CA 1.986 54.074 52.037 0.084 0.000 0.628 29 A CB -1.378 17.655 19.000 0.054 0.000 0.814 29 A HN 0.470 nan 8.150 nan 0.000 0.444 30 G N -1.923 106.958 108.800 0.136 0.000 2.394 30 G HA2 -0.236 3.661 3.960 -0.105 0.000 0.215 30 G HA3 -0.236 3.661 3.960 -0.105 0.000 0.215 30 G C 1.421 176.447 174.900 0.211 0.000 1.165 30 G CA 0.909 46.094 45.100 0.141 0.000 0.784 30 G HN 0.702 nan 8.290 nan 0.000 0.535 31 W N 1.120 122.458 121.300 0.063 0.000 2.358 31 W HA 0.025 4.621 4.660 -0.107 0.000 0.303 31 W C 2.227 178.864 176.519 0.197 0.000 1.208 31 W CA 0.964 58.383 57.345 0.123 0.000 1.274 31 W CB -0.136 29.349 29.460 0.042 0.000 1.138 31 W HN 0.102 nan 8.180 nan 0.000 0.515 32 L N 0.504 121.963 121.223 0.394 0.000 2.083 32 L HA -0.234 4.043 4.340 -0.105 0.000 0.209 32 L C 2.584 179.591 176.870 0.229 0.000 1.083 32 L CA 1.996 56.958 54.840 0.203 0.000 0.752 32 L CB -0.899 41.197 42.059 0.062 0.000 0.899 32 L HN 0.148 nan 8.230 nan 0.000 0.433 33 E N -0.019 120.275 120.200 0.157 0.000 2.106 33 E HA -0.241 4.046 4.350 -0.105 0.000 0.192 33 E C 2.012 178.628 176.600 0.027 0.000 0.984 33 E CA 0.957 57.420 56.400 0.104 0.000 0.806 33 E CB 0.078 29.824 29.700 0.076 0.000 0.750 33 E HN 0.557 nan 8.360 nan 0.000 0.458 34 Q N -0.791 118.991 119.800 -0.030 0.000 2.369 34 Q HA -0.108 4.170 4.340 -0.105 0.000 0.206 34 Q C 0.430 176.179 176.000 -0.418 0.000 0.963 34 Q CA 0.835 56.516 55.803 -0.204 0.000 0.894 34 Q CB 0.098 28.695 28.738 -0.235 0.000 0.965 34 Q HN 0.470 nan 8.270 nan 0.000 0.475 35 H N -1.380 117.554 119.070 -0.227 0.000 2.475 35 H HA 0.275 4.769 4.556 -0.104 0.000 0.276 35 H C 0.636 175.923 175.328 -0.068 0.000 1.126 35 H CA 0.403 56.331 56.048 -0.201 0.000 1.023 35 H CB 0.944 30.440 29.762 -0.444 0.000 1.669 35 H HN 0.330 nan 8.280 nan 0.000 0.573 36 G N -0.388 108.397 108.800 -0.026 0.000 2.157 36 G HA2 -0.281 3.616 3.960 -0.105 0.000 0.248 36 G HA3 -0.281 3.616 3.960 -0.105 0.000 0.248 36 G C -0.113 174.605 174.900 -0.303 0.000 0.979 36 G CA -0.119 44.873 45.100 -0.181 0.000 0.650 36 G HN 0.230 nan 8.290 nan 0.000 0.529 37 F N 1.134 121.083 119.950 -0.003 0.000 2.377 37 F HA 0.821 5.284 4.527 -0.107 0.000 0.335 37 F C 1.030 176.837 175.800 0.011 0.000 1.099 37 F CA -0.027 57.983 58.000 0.017 0.000 1.072 37 F CB 1.706 40.734 39.000 0.046 0.000 1.417 37 F HN 0.725 nan 8.300 nan 0.000 0.495 38 S N -1.498 114.336 115.700 0.224 0.000 2.727 38 S HA 0.374 4.781 4.470 -0.105 0.000 0.275 38 S C -1.606 173.057 174.600 0.105 0.000 0.995 38 S CA -1.248 57.031 58.200 0.133 0.000 0.893 38 S CB 0.214 63.458 63.200 0.074 0.000 1.135 38 S HN 0.771 nan 8.310 nan 0.000 0.460 39 S N 0.540 116.286 115.700 0.076 0.000 2.457 39 S HA 0.729 5.136 4.470 -0.105 0.000 0.289 39 S C -0.235 174.406 174.600 0.067 0.000 1.163 39 S CA -0.753 57.490 58.200 0.071 0.000 1.078 39 S CB 1.067 64.296 63.200 0.049 0.000 0.987 39 S HN 1.009 nan 8.310 nan 0.000 0.482 40 V N 3.495 123.450 119.914 0.069 0.000 2.483 40 V HA 0.429 4.487 4.120 -0.105 0.000 0.295 40 V C -0.434 175.681 176.094 0.035 0.000 1.035 40 V CA -0.761 61.570 62.300 0.051 0.000 0.896 40 V CB 1.519 33.367 31.823 0.042 0.000 0.986 40 V HN 0.814 nan 8.190 nan 0.000 0.447 41 Q N 3.985 123.800 119.800 0.026 0.000 2.282 41 Q HA 0.477 4.754 4.340 -0.105 0.000 0.260 41 Q C -2.577 173.429 176.000 0.010 0.000 0.964 41 Q CA -2.538 53.277 55.803 0.019 0.000 0.880 41 Q CB 1.307 30.055 28.738 0.017 0.000 1.286 41 Q HN 0.434 nan 8.270 nan 0.000 0.445 42 P HA -0.000 nan 4.420 nan 0.000 0.265 42 P C -0.825 176.475 177.300 -0.001 0.000 1.193 42 P CA 0.195 63.294 63.100 -0.001 0.000 0.765 42 P CB 0.414 32.114 31.700 -0.000 0.000 0.823 43 Q N 1.088 120.885 119.800 -0.006 0.000 2.303 43 Q HA 0.452 4.729 4.340 -0.105 0.000 0.257 43 Q C -0.776 175.218 176.000 -0.010 0.000 0.941 43 Q CA -0.847 54.952 55.803 -0.007 0.000 0.931 43 Q CB 1.225 29.957 28.738 -0.009 0.000 1.215 43 Q HN 0.171 nan 8.270 nan 0.000 0.437 44 V N 3.649 123.559 119.914 -0.006 0.000 2.398 44 V HA 0.539 4.596 4.120 -0.105 0.000 0.286 44 V C -0.007 176.081 176.094 -0.010 0.000 1.026 44 V CA -0.682 61.615 62.300 -0.005 0.000 0.868 44 V CB 1.242 33.069 31.823 0.006 0.000 0.982 44 V HN 0.640 nan 8.190 nan 0.000 0.443 45 V N 2.055 121.957 119.914 -0.020 0.000 3.078 45 V HA 1.022 5.079 4.120 -0.105 0.000 0.311 45 V C 0.121 176.194 176.094 -0.036 0.000 1.138 45 V CA -0.875 61.408 62.300 -0.029 0.000 1.007 45 V CB 1.753 33.551 31.823 -0.042 0.000 1.045 45 V HN 1.035 nan 8.190 nan 0.000 0.432 46 A N 1.297 124.093 122.820 -0.040 0.000 2.346 46 A HA 0.456 4.713 4.320 -0.105 0.000 0.252 46 A C 0.164 177.710 177.584 -0.064 0.000 1.089 46 A CA -0.287 51.724 52.037 -0.044 0.000 0.797 46 A CB -0.181 18.797 19.000 -0.037 0.000 1.047 46 A HN 0.978 nan 8.150 nan 0.000 0.494 47 D N -0.008 120.360 120.400 -0.054 0.000 2.423 47 D HA 0.420 4.997 4.640 -0.105 0.000 0.238 47 D C 0.981 177.234 176.300 -0.078 0.000 1.142 47 D CA 2.027 55.994 54.000 -0.056 0.000 0.884 47 D CB 0.887 41.670 40.800 -0.028 0.000 1.199 47 D HN 1.097 nan 8.370 nan 0.000 0.438 48 G N 2.391 111.115 108.800 -0.126 0.000 2.464 48 G HA2 -0.278 3.619 3.960 -0.105 0.000 0.216 48 G HA3 -0.278 3.619 3.960 -0.105 0.000 0.216 48 G C 0.960 175.553 174.900 -0.512 0.000 1.186 48 G CA -0.025 44.990 45.100 -0.141 0.000 1.010 48 G HN 0.438 nan 8.290 nan 0.000 0.585 49 N N 1.649 120.225 118.700 -0.208 0.000 2.091 49 N HA -0.078 4.600 4.740 -0.105 0.000 0.193 49 N C -0.399 174.991 175.510 -0.200 0.000 1.021 49 N CA 2.153 55.108 53.050 -0.158 0.000 0.862 49 N CB -1.237 37.254 38.487 0.006 0.000 1.018 49 N HN 0.367 nan 8.380 nan 0.000 0.429 50 P HA -0.071 nan 4.420 nan 0.000 0.219 50 P C 1.578 178.796 177.300 -0.137 0.000 1.146 50 P CA 0.611 63.646 63.100 -0.109 0.000 0.808 50 P CB 0.114 31.765 31.700 -0.082 0.000 0.779 51 V N -0.061 119.704 119.914 -0.249 0.000 2.270 51 V HA -0.158 3.899 4.120 -0.105 0.000 0.245 51 V C 2.661 178.661 176.094 -0.156 0.000 1.043 51 V CA 2.478 64.645 62.300 -0.222 0.000 1.014 51 V CB -1.971 29.690 31.823 -0.270 0.000 0.645 51 V HN 0.145 nan 8.190 nan 0.000 0.447 52 G N -0.438 108.235 108.800 -0.211 0.000 2.476 52 G HA2 -0.360 3.537 3.960 -0.105 0.000 0.218 52 G HA3 -0.360 3.537 3.960 -0.105 0.000 0.218 52 G C 1.539 176.519 174.900 0.134 0.000 1.164 52 G CA 1.234 46.390 45.100 0.093 0.000 0.768 52 G HN 0.596 nan 8.290 nan 0.000 0.560 53 E N 0.508 120.749 120.200 0.068 0.000 2.058 53 E HA -0.092 4.196 4.350 -0.105 0.000 0.194 53 E C 2.808 179.440 176.600 0.053 0.000 0.997 53 E CA 1.168 57.612 56.400 0.073 0.000 0.801 53 E CB -0.315 29.396 29.700 0.019 0.000 0.746 53 E HN 0.343 nan 8.360 nan 0.000 0.450 54 A N 1.017 123.839 122.820 0.004 0.000 1.902 54 A HA -0.148 4.109 4.320 -0.105 0.000 0.217 54 A C 2.232 179.812 177.584 -0.007 0.000 1.181 54 A CA 1.232 53.266 52.037 -0.005 0.000 0.623 54 A CB -0.600 18.384 19.000 -0.027 0.000 0.818 54 A HN 0.321 nan 8.150 nan 0.000 0.443 55 L N -1.732 119.471 121.223 -0.033 0.000 2.044 55 L HA -0.140 4.137 4.340 -0.105 0.000 0.205 55 L C 2.695 179.521 176.870 -0.073 0.000 1.075 55 L CA 1.207 55.999 54.840 -0.080 0.000 0.747 55 L CB -0.835 41.140 42.059 -0.140 0.000 0.903 55 L HN 0.452 nan 8.230 nan 0.000 0.435 56 H N 0.189 119.259 119.070 0.000 0.000 2.319 56 H HA -0.172 4.320 4.556 -0.106 0.000 0.299 56 H C 1.877 177.205 175.328 -0.001 0.000 1.092 56 H CA 1.743 57.792 56.048 0.002 0.000 1.302 56 H CB -0.128 29.638 29.762 0.007 0.000 1.373 56 H HN 0.336 nan 8.280 nan 0.000 0.497 57 D N 0.275 120.748 120.400 0.122 0.000 2.149 57 D HA -0.088 4.489 4.640 -0.105 0.000 0.198 57 D C 2.198 178.523 176.300 0.041 0.000 0.990 57 D CA 1.169 55.209 54.000 0.066 0.000 0.839 57 D CB -0.223 40.604 40.800 0.044 0.000 0.948 57 D HN 0.364 nan 8.370 nan 0.000 0.460 58 A N 0.144 122.978 122.820 0.025 0.000 1.930 58 A HA -0.033 4.224 4.320 -0.105 0.000 0.215 58 A C 2.438 180.030 177.584 0.013 0.000 1.176 58 A CA 0.595 52.640 52.037 0.012 0.000 0.632 58 A CB -0.441 18.557 19.000 -0.004 0.000 0.819 58 A HN 0.124 nan 8.150 nan 0.000 0.445 59 V N 1.171 121.091 119.914 0.009 0.000 2.358 59 V HA -0.220 3.837 4.120 -0.105 0.000 0.246 59 V C 2.036 178.147 176.094 0.028 0.000 1.047 59 V CA 2.147 64.452 62.300 0.008 0.000 1.035 59 V CB -0.888 30.932 31.823 -0.006 0.000 0.658 59 V HN 0.557 nan 8.190 nan 0.000 0.452 60 N N 0.676 119.402 118.700 0.044 0.000 2.396 60 N HA -0.010 4.668 4.740 -0.105 0.000 0.180 60 N C 1.684 177.213 175.510 0.030 0.000 1.028 60 N CA 1.210 54.285 53.050 0.042 0.000 0.893 60 N CB -0.442 38.076 38.487 0.052 0.000 0.967 60 N HN 0.470 nan 8.380 nan 0.000 0.440 61 A N 0.313 123.150 122.820 0.029 0.000 2.121 61 A HA 0.250 4.507 4.320 -0.105 0.000 0.218 61 A C 1.576 179.176 177.584 0.026 0.000 1.154 61 A CA 1.043 53.096 52.037 0.026 0.000 0.679 61 A CB -0.715 18.301 19.000 0.026 0.000 0.795 61 A HN 0.322 nan 8.150 nan 0.000 0.458 62 G N -1.092 107.724 108.800 0.025 0.000 2.198 62 G HA2 -0.139 3.759 3.960 -0.105 0.000 0.257 62 G HA3 -0.139 3.759 3.960 -0.105 0.000 0.257 62 G C 0.322 175.242 174.900 0.034 0.000 1.042 62 G CA 0.362 45.477 45.100 0.025 0.000 0.791 62 G HN 1.289 nan 8.290 nan 0.000 0.502 63 V N -0.074 119.862 119.914 0.038 0.000 2.843 63 V HA 0.237 4.295 4.120 -0.105 0.000 0.305 63 V C 1.541 177.675 176.094 0.067 0.000 1.065 63 V CA 0.843 63.177 62.300 0.057 0.000 1.116 63 V CB 0.740 32.594 31.823 0.051 0.000 0.968 63 V HN 0.361 nan 8.190 nan 0.000 0.487 64 D N 3.290 123.756 120.400 0.111 0.000 2.149 64 D HA 0.015 4.593 4.640 -0.105 0.000 0.201 64 D C 0.146 176.518 176.300 0.120 0.000 0.972 64 D CA 1.283 55.359 54.000 0.126 0.000 0.835 64 D CB 0.220 41.132 40.800 0.188 0.000 0.966 64 D HN 0.381 nan 8.370 nan 0.000 0.476 65 V N 0.997 120.981 119.914 0.116 0.000 2.777 65 V HA 0.362 4.419 4.120 -0.105 0.000 0.306 65 V C -0.535 175.547 176.094 -0.021 0.000 1.112 65 V CA -0.778 61.548 62.300 0.043 0.000 0.917 65 V CB 2.717 34.558 31.823 0.029 0.000 1.018 65 V HN -0.141 nan 8.190 nan 0.000 0.426 66 I N 4.928 125.474 120.570 -0.041 0.000 2.406 66 I HA 0.545 4.652 4.170 -0.105 0.000 0.290 66 I C -0.733 175.334 176.117 -0.083 0.000 0.999 66 I CA -0.394 60.870 61.300 -0.060 0.000 1.124 66 I CB 1.927 39.897 38.000 -0.051 0.000 1.289 66 I HN 0.425 nan 8.210 nan 0.000 0.441 67 I N 5.501 126.011 120.570 -0.100 0.000 2.362 67 I HA 0.312 4.419 4.170 -0.105 0.000 0.289 67 I C 0.262 176.321 176.117 -0.097 0.000 0.994 67 I CA -0.364 60.864 61.300 -0.120 0.000 1.158 67 I CB 1.845 39.744 38.000 -0.167 0.000 1.315 67 I HN 0.588 nan 8.210 nan 0.000 0.451 68 T N 1.861 116.360 114.554 -0.091 0.000 2.895 68 T HA 0.580 4.867 4.350 -0.105 0.000 0.283 68 T C -0.390 174.264 174.700 -0.077 0.000 1.014 68 T CA -0.715 61.341 62.100 -0.073 0.000 1.037 68 T CB 1.945 70.777 68.868 -0.060 0.000 1.006 68 T HN 0.457 nan 8.240 nan 0.000 0.468 69 S N 1.227 116.890 115.700 -0.062 0.000 2.594 69 S HA 0.746 5.153 4.470 -0.105 0.000 0.296 69 S C 0.092 174.668 174.600 -0.040 0.000 1.124 69 S CA 0.536 58.702 58.200 -0.056 0.000 1.011 69 S CB 0.244 63.410 63.200 -0.056 0.000 1.016 69 S HN 2.145 nan 8.310 nan 0.000 0.485 70 G N 2.506 111.284 108.800 -0.037 0.000 2.663 70 G HA2 0.396 4.294 3.960 -0.105 0.000 0.686 70 G HA3 0.396 4.294 3.960 -0.105 0.000 0.686 70 G C 0.708 175.592 174.900 -0.027 0.000 1.288 70 G CA 0.277 45.359 45.100 -0.029 0.000 0.836 70 G HN 2.218 nan 8.290 nan 0.000 0.584 71 G N -1.783 107.002 108.800 -0.025 0.000 2.143 71 G HA2 0.047 3.945 3.960 -0.105 0.000 0.248 71 G HA3 0.047 3.945 3.960 -0.105 0.000 0.248 71 G C 1.343 176.237 174.900 -0.010 0.000 0.991 71 G CA 1.870 46.959 45.100 -0.017 0.000 0.689 71 G HN 2.616 nan 8.290 nan 0.000 0.522 72 T N -2.329 112.215 114.554 -0.016 0.000 3.040 72 T HA 0.531 4.818 4.350 -0.105 0.000 0.250 72 T C 1.650 176.342 174.700 -0.014 0.000 1.058 72 T CA 1.142 63.234 62.100 -0.014 0.000 0.988 72 T CB 0.754 69.609 68.868 -0.021 0.000 0.993 72 T HN 1.200 nan 8.240 nan 0.000 0.519 73 G N 2.165 110.957 108.800 -0.015 0.000 2.504 73 G HA2 0.498 4.396 3.960 -0.105 0.000 0.257 73 G HA3 0.498 4.396 3.960 -0.105 0.000 0.257 73 G C 0.628 175.521 174.900 -0.011 0.000 1.451 73 G CA -0.264 44.827 45.100 -0.014 0.000 1.059 73 G HN 0.707 nan 8.290 nan 0.000 0.550 74 I N -1.291 119.272 120.570 -0.012 0.000 3.856 74 I HA 0.349 4.457 4.170 -0.105 0.000 0.330 74 I C 0.797 176.908 176.117 -0.011 0.000 1.546 74 I CA -0.336 60.958 61.300 -0.010 0.000 1.132 74 I CB 0.364 38.358 38.000 -0.010 0.000 1.157 74 I HN 0.291 nan 8.210 nan 0.000 0.440 75 S N 1.567 117.259 115.700 -0.013 0.000 2.600 75 S HA 0.409 4.817 4.470 -0.105 0.000 0.265 75 S C -1.248 173.345 174.600 -0.011 0.000 1.325 75 S CA -0.588 57.604 58.200 -0.014 0.000 1.002 75 S CB 0.841 64.029 63.200 -0.020 0.000 0.921 75 S HN 0.053 nan 8.310 nan 0.000 0.554 76 P HA -0.071 nan 4.420 nan 0.000 0.216 76 P C 1.380 178.678 177.300 -0.004 0.000 1.153 76 P CA 1.874 64.969 63.100 -0.007 0.000 0.858 76 P CB -0.416 31.278 31.700 -0.009 0.000 0.789 77 T N -4.980 109.569 114.554 -0.008 0.000 3.129 77 T HA 0.050 4.337 4.350 -0.105 0.000 0.251 77 T C 0.364 175.065 174.700 0.001 0.000 1.117 77 T CA -0.047 62.050 62.100 -0.004 0.000 1.034 77 T CB -0.636 68.222 68.868 -0.016 0.000 0.968 77 T HN -0.062 nan 8.240 nan 0.000 0.526 78 D N 3.452 123.852 120.400 -0.000 0.000 2.402 78 D HA 0.196 4.773 4.640 -0.105 0.000 0.235 78 D C 0.885 177.199 176.300 0.022 0.000 1.226 78 D CA 0.249 54.251 54.000 0.004 0.000 0.918 78 D CB 1.165 41.962 40.800 -0.005 0.000 1.043 78 D HN 0.520 nan 8.370 nan 0.000 0.506 79 T N -2.166 112.419 114.554 0.051 0.000 3.200 79 T HA 0.054 4.341 4.350 -0.105 0.000 0.284 79 T C 1.473 176.261 174.700 0.147 0.000 1.009 79 T CA -0.383 61.776 62.100 0.097 0.000 0.907 79 T CB 0.251 69.215 68.868 0.160 0.000 1.120 79 T HN 0.031 nan 8.240 nan 0.000 0.534 80 T N 3.477 118.077 114.554 0.077 0.000 2.684 80 T HA -0.040 4.248 4.350 -0.105 0.000 0.267 80 T C -0.780 173.953 174.700 0.055 0.000 1.036 80 T CA 1.682 63.819 62.100 0.061 0.000 1.148 80 T CB -1.221 67.651 68.868 0.008 0.000 0.863 80 T HN 0.382 nan 8.240 nan 0.000 0.436 81 P HA -0.024 nan 4.420 nan 0.000 0.216 81 P C 1.324 178.620 177.300 -0.007 0.000 1.153 81 P CA 1.087 64.188 63.100 0.002 0.000 0.848 81 P CB -0.007 31.690 31.700 -0.006 0.000 0.787 82 E N -1.416 118.774 120.200 -0.017 0.000 2.038 82 E HA -0.208 4.079 4.350 -0.105 0.000 0.195 82 E C 2.157 178.684 176.600 -0.121 0.000 1.000 82 E CA 1.202 57.553 56.400 -0.083 0.000 0.803 82 E CB -0.996 28.623 29.700 -0.135 0.000 0.750 82 E HN 0.426 nan 8.360 nan 0.000 0.448 83 H N -0.289 118.767 119.070 -0.023 0.000 2.421 83 H HA -0.052 4.442 4.556 -0.105 0.000 0.298 83 H C 1.993 177.283 175.328 -0.063 0.000 1.087 83 H CA 1.747 57.777 56.048 -0.030 0.000 1.330 83 H CB -0.113 29.634 29.762 -0.025 0.000 1.388 83 H HN 0.196 nan 8.280 nan 0.000 0.526 84 T N 0.549 115.126 114.554 0.038 0.000 2.732 84 T HA -0.077 4.210 4.350 -0.105 0.000 0.261 84 T C 2.465 177.135 174.700 -0.050 0.000 1.040 84 T CA 1.084 63.168 62.100 -0.026 0.000 1.145 84 T CB -0.483 68.370 68.868 -0.025 0.000 0.866 84 T HN 0.071 nan 8.240 nan 0.000 0.427 85 V N 1.976 121.868 119.914 -0.037 0.000 2.380 85 V HA -0.222 3.835 4.120 -0.105 0.000 0.251 85 V C 2.898 178.968 176.094 -0.039 0.000 1.063 85 V CA 1.759 64.037 62.300 -0.036 0.000 1.055 85 V CB -1.248 30.558 31.823 -0.028 0.000 0.657 85 V HN 0.548 nan 8.190 nan 0.000 0.455 86 A N -0.424 122.369 122.820 -0.044 0.000 1.902 86 A HA -0.155 4.102 4.320 -0.105 0.000 0.217 86 A C 2.341 179.912 177.584 -0.020 0.000 1.181 86 A CA 2.113 54.138 52.037 -0.022 0.000 0.623 86 A CB -0.564 18.429 19.000 -0.012 0.000 0.818 86 A HN 0.374 nan 8.150 nan 0.000 0.443 87 V N 0.093 119.944 119.914 -0.105 0.000 2.591 87 V HA -0.001 4.056 4.120 -0.105 0.000 0.249 87 V C 1.255 177.278 176.094 -0.117 0.000 1.053 87 V CA 0.454 62.632 62.300 -0.203 0.000 1.068 87 V CB -0.717 30.871 31.823 -0.392 0.000 0.689 87 V HN 0.432 nan 8.190 nan 0.000 0.462 88 L N 0.726 121.888 121.223 -0.102 0.000 2.461 88 L HA 0.089 4.366 4.340 -0.105 0.000 0.272 88 L C 1.397 178.210 176.870 -0.096 0.000 1.197 88 L CA -0.124 54.644 54.840 -0.121 0.000 0.836 88 L CB 0.364 42.355 42.059 -0.114 0.000 1.105 88 L HN 0.206 nan 8.230 nan 0.000 0.477 89 D N 0.853 121.158 120.400 -0.160 0.000 2.103 89 D HA -0.050 4.527 4.640 -0.105 0.000 0.199 89 D C -0.344 175.976 176.300 0.033 0.000 0.978 89 D CA 1.633 55.588 54.000 -0.075 0.000 0.829 89 D CB 0.181 40.923 40.800 -0.095 0.000 0.981 89 D HN 0.480 nan 8.370 nan 0.000 0.464 90 Y N -2.114 118.185 120.300 -0.001 0.000 2.689 90 Y HA 0.472 5.025 4.550 0.005 0.000 0.333 90 Y C -0.621 175.276 175.900 -0.004 0.000 1.208 90 Y CA -1.816 56.282 58.100 -0.002 0.000 1.055 90 Y CB 0.797 39.258 38.460 0.001 0.000 1.304 90 Y HN -0.219 nan 8.280 nan 0.000 0.455 91 V N -0.001 120.054 119.914 0.234 0.000 2.837 91 V HA 0.661 4.718 4.120 -0.105 0.000 0.310 91 V C -0.417 175.797 176.094 0.201 0.000 1.059 91 V CA -0.967 61.417 62.300 0.141 0.000 1.004 91 V CB 1.582 33.448 31.823 0.072 0.000 1.045 91 V HN 0.764 nan 8.190 nan 0.000 0.465 92 I N 4.140 124.783 120.570 0.123 0.000 2.503 92 I HA 0.355 4.462 4.170 -0.105 0.000 0.277 92 I C -1.491 174.661 176.117 0.060 0.000 1.078 92 I CA -1.648 59.719 61.300 0.110 0.000 1.184 92 I CB 1.850 39.915 38.000 0.108 0.000 1.353 92 I HN 0.552 nan 8.210 nan 0.000 0.490 93 P HA -0.121 nan 4.420 nan 0.000 0.217 93 P C 1.591 178.904 177.300 0.022 0.000 1.150 93 P CA 1.264 64.381 63.100 0.029 0.000 0.832 93 P CB 0.304 32.018 31.700 0.023 0.000 0.787 94 G N 0.242 109.057 108.800 0.025 0.000 2.432 94 G HA2 -0.219 3.678 3.960 -0.105 0.000 0.219 94 G HA3 -0.219 3.678 3.960 -0.105 0.000 0.219 94 G C 1.504 176.415 174.900 0.018 0.000 1.135 94 G CA 0.447 45.559 45.100 0.020 0.000 0.767 94 G HN 0.215 nan 8.290 nan 0.000 0.550 95 L N 1.269 122.506 121.223 0.023 0.000 2.044 95 L HA 0.296 4.574 4.340 -0.105 0.000 0.205 95 L C 3.049 179.918 176.870 -0.001 0.000 1.075 95 L CA 1.945 56.794 54.840 0.015 0.000 0.747 95 L CB -0.922 41.151 42.059 0.023 0.000 0.903 95 L HN 0.216 nan 8.230 nan 0.000 0.435 96 A N -0.569 122.250 122.820 -0.001 0.000 1.908 96 A HA -0.238 4.019 4.320 -0.105 0.000 0.218 96 A C 1.966 179.543 177.584 -0.011 0.000 1.181 96 A CA 2.001 54.032 52.037 -0.011 0.000 0.627 96 A CB -0.898 18.098 19.000 -0.007 0.000 0.818 96 A HN 0.525 nan 8.150 nan 0.000 0.445 97 D N 0.092 120.490 120.400 -0.004 0.000 2.097 97 D HA -0.061 4.516 4.640 -0.105 0.000 0.195 97 D C 2.246 178.543 176.300 -0.006 0.000 0.989 97 D CA 1.697 55.694 54.000 -0.004 0.000 0.827 97 D CB -0.559 40.242 40.800 0.001 0.000 0.966 97 D HN 0.429 nan 8.370 nan 0.000 0.456 98 A N 0.597 123.415 122.820 -0.004 0.000 1.902 98 A HA -0.136 4.121 4.320 -0.105 0.000 0.217 98 A C 2.385 179.960 177.584 -0.014 0.000 1.181 98 A CA 0.945 52.979 52.037 -0.005 0.000 0.623 98 A CB -0.784 18.217 19.000 0.001 0.000 0.818 98 A HN 0.199 nan 8.150 nan 0.000 0.443 99 I N -0.871 119.685 120.570 -0.023 0.000 2.163 99 I HA -0.314 3.794 4.170 -0.105 0.000 0.243 99 I C 2.806 178.903 176.117 -0.033 0.000 1.085 99 I CA 1.569 62.846 61.300 -0.038 0.000 1.347 99 I CB -0.346 37.622 38.000 -0.053 0.000 1.044 99 I HN 0.300 nan 8.210 nan 0.000 0.408 100 R N 0.385 120.870 120.500 -0.025 0.000 2.083 100 R HA -0.150 4.128 4.340 -0.105 0.000 0.237 100 R C 2.418 178.708 176.300 -0.017 0.000 1.137 100 R CA 1.468 57.555 56.100 -0.021 0.000 0.951 100 R CB -0.295 29.995 30.300 -0.016 0.000 0.851 100 R HN 0.332 nan 8.270 nan 0.000 0.434 101 R N 0.230 120.723 120.500 -0.013 0.000 2.237 101 R HA -0.061 4.216 4.340 -0.105 0.000 0.219 101 R C 2.434 178.728 176.300 -0.009 0.000 1.080 101 R CA 1.269 57.364 56.100 -0.009 0.000 0.995 101 R CB -0.087 30.210 30.300 -0.005 0.000 0.875 101 R HN 0.282 nan 8.270 nan 0.000 0.462 102 S N -0.472 115.220 115.700 -0.014 0.000 2.382 102 S HA -0.086 4.321 4.470 -0.105 0.000 0.228 102 S C 1.883 176.475 174.600 -0.013 0.000 1.027 102 S CA 1.219 59.410 58.200 -0.014 0.000 0.991 102 S CB -0.099 63.087 63.200 -0.023 0.000 0.823 102 S HN 0.392 nan 8.310 nan 0.000 0.469 103 G N 0.133 108.923 108.800 -0.017 0.000 3.088 103 G HA2 0.320 4.217 3.960 -0.105 0.000 0.217 103 G HA3 0.320 4.217 3.960 -0.105 0.000 0.217 103 G C 1.043 175.937 174.900 -0.010 0.000 1.159 103 G CA 0.106 45.197 45.100 -0.015 0.000 0.760 103 G HN 0.390 nan 8.290 nan 0.000 0.550 104 L N 1.489 122.706 121.223 -0.009 0.000 2.005 104 L HA 0.124 4.401 4.340 -0.105 0.000 0.207 104 L C 0.069 176.936 176.870 -0.004 0.000 1.072 104 L CA 1.659 56.495 54.840 -0.007 0.000 0.744 104 L CB -0.928 41.127 42.059 -0.006 0.000 0.895 104 L HN -0.014 nan 8.230 nan 0.000 0.433 105 P HA -0.320 nan 4.420 nan 0.000 0.235 105 P C 0.785 178.084 177.300 -0.001 0.000 1.116 105 P CA 2.894 65.994 63.100 -0.001 0.000 0.991 105 P CB 0.123 31.824 31.700 0.000 0.000 0.764 106 K N -5.072 115.328 120.400 -0.001 0.000 8.071 106 K HA -0.012 4.245 4.320 -0.105 0.000 0.188 106 K C -1.205 175.393 176.600 -0.003 0.000 1.602 106 K CA 0.670 56.956 56.287 -0.002 0.000 0.929 106 K CB -0.722 31.777 32.500 -0.002 0.000 0.361 106 K HN -0.184 nan 8.250 nan 0.000 0.418 107 V N 3.633 123.544 119.914 -0.004 0.000 2.239 107 V HA 0.301 4.359 4.120 -0.105 0.000 0.267 107 V C -2.059 174.031 176.094 -0.006 0.000 1.056 107 V CA -1.114 61.183 62.300 -0.005 0.000 0.830 107 V CB 1.055 32.874 31.823 -0.007 0.000 1.090 107 V HN 0.415 nan 8.190 nan 0.000 0.459 108 P HA -0.133 nan 4.420 nan 0.000 0.219 108 P C 1.639 178.935 177.300 -0.006 0.000 1.146 108 P CA 1.368 64.465 63.100 -0.005 0.000 0.808 108 P CB 0.016 31.713 31.700 -0.004 0.000 0.779 109 T N -4.991 109.559 114.554 -0.007 0.000 3.160 109 T HA 0.039 4.327 4.350 -0.105 0.000 0.257 109 T C 1.817 176.511 174.700 -0.010 0.000 1.147 109 T CA 0.488 62.584 62.100 -0.008 0.000 1.064 109 T CB -1.048 67.816 68.868 -0.008 0.000 0.949 109 T HN -0.063 nan 8.240 nan 0.000 0.526 110 S N 1.750 117.443 115.700 -0.011 0.000 2.389 110 S HA -0.182 4.226 4.470 -0.105 0.000 0.231 110 S C 2.276 176.868 174.600 -0.013 0.000 1.052 110 S CA 1.688 59.880 58.200 -0.014 0.000 1.053 110 S CB -0.844 62.348 63.200 -0.014 0.000 0.886 110 S HN 0.770 nan 8.310 nan 0.000 0.456 111 V N 0.055 119.963 119.914 -0.011 0.000 2.794 111 V HA -0.086 3.971 4.120 -0.105 0.000 0.260 111 V C 1.522 177.610 176.094 -0.010 0.000 1.103 111 V CA 1.593 63.887 62.300 -0.009 0.000 1.125 111 V CB -0.971 30.847 31.823 -0.007 0.000 0.702 111 V HN 0.501 nan 8.190 nan 0.000 0.494 112 L N 0.510 121.726 121.223 -0.011 0.000 2.529 112 L HA 0.228 4.505 4.340 -0.105 0.000 0.223 112 L C 1.520 178.382 176.870 -0.013 0.000 1.113 112 L CA 0.588 55.422 54.840 -0.011 0.000 0.861 112 L CB -0.083 41.969 42.059 -0.011 0.000 1.012 112 L HN 0.379 nan 8.230 nan 0.000 0.461 113 S N 0.807 116.498 115.700 -0.015 0.000 2.510 113 S HA 0.153 4.560 4.470 -0.105 0.000 0.279 113 S C 0.988 175.578 174.600 -0.016 0.000 1.284 113 S CA -0.419 57.771 58.200 -0.018 0.000 1.059 113 S CB 0.486 63.672 63.200 -0.023 0.000 0.901 113 S HN 0.280 nan 8.310 nan 0.000 0.491 114 R N 3.559 124.050 120.500 -0.015 0.000 2.480 114 R HA 0.189 4.466 4.340 -0.105 0.000 0.277 114 R C 1.159 177.450 176.300 -0.015 0.000 1.008 114 R CA -0.063 56.029 56.100 -0.013 0.000 1.090 114 R CB -0.008 30.285 30.300 -0.011 0.000 1.234 114 R HN 0.686 nan 8.270 nan 0.000 0.549 115 G N 1.179 109.967 108.800 -0.020 0.000 2.414 115 G HA2 0.227 4.124 3.960 -0.105 0.000 0.236 115 G HA3 0.227 4.124 3.960 -0.105 0.000 0.236 115 G C 0.296 175.184 174.900 -0.021 0.000 1.293 115 G CA -0.252 44.833 45.100 -0.024 0.000 0.869 115 G HN 0.097 nan 8.290 nan 0.000 0.556 116 V N -0.697 119.204 119.914 -0.022 0.000 3.103 116 V HA 0.852 4.909 4.120 -0.105 0.000 0.318 116 V C -0.049 176.029 176.094 -0.026 0.000 1.114 116 V CA -1.188 61.101 62.300 -0.018 0.000 1.020 116 V CB 1.408 33.222 31.823 -0.014 0.000 1.085 116 V HN 0.841 nan 8.190 nan 0.000 0.446 117 C N 0.618 119.907 119.300 -0.018 0.000 2.889 117 C HA 1.076 5.473 4.460 -0.105 0.000 0.307 117 C C 0.624 175.603 174.990 -0.018 0.000 1.251 117 C CA 0.337 59.341 59.018 -0.024 0.000 1.593 117 C CB 1.021 28.753 27.740 -0.013 0.000 2.104 117 C HN 1.614 nan 8.230 nan 0.000 0.476 118 G N 0.050 108.821 108.800 -0.047 0.000 2.428 118 G HA2 0.583 4.480 3.960 -0.105 0.000 0.304 118 G HA3 0.583 4.480 3.960 -0.105 0.000 0.304 118 G C -2.108 172.681 174.900 -0.185 0.000 1.303 118 G CA -0.293 44.750 45.100 -0.095 0.000 0.825 118 G HN 0.689 nan 8.290 nan 0.000 0.484 119 V N 0.135 119.786 119.914 -0.439 0.000 2.555 119 V HA 0.806 4.863 4.120 -0.105 0.000 0.302 119 V C 0.140 175.966 176.094 -0.447 0.000 1.038 119 V CA -0.216 61.819 62.300 -0.442 0.000 0.887 119 V CB 1.415 32.948 31.823 -0.483 0.000 0.991 119 V HN 1.597 nan 8.190 nan 0.000 0.434 120 A N 3.166 125.843 122.820 -0.239 0.000 2.375 120 A HA 0.818 5.075 4.320 -0.105 0.000 0.291 120 A C 0.676 178.205 177.584 -0.091 0.000 1.160 120 A CA 0.237 52.178 52.037 -0.159 0.000 0.747 120 A CB 0.894 19.820 19.000 -0.124 0.000 1.170 120 A HN 1.925 nan 8.150 nan 0.000 0.458 121 G N 2.615 111.378 108.800 -0.062 0.000 2.602 121 G HA2 -0.322 3.576 3.960 -0.105 0.000 0.310 121 G HA3 -0.322 3.576 3.960 -0.105 0.000 0.310 121 G C 0.628 175.517 174.900 -0.019 0.000 1.183 121 G CA 0.844 45.931 45.100 -0.021 0.000 0.979 121 G HN 0.958 nan 8.290 nan 0.000 0.545 122 R N 0.719 121.214 120.500 -0.008 0.000 2.613 122 R HA 0.328 4.605 4.340 -0.105 0.000 0.361 122 R C -0.313 175.986 176.300 -0.000 0.000 1.072 122 R CA 0.251 56.352 56.100 0.001 0.000 1.089 122 R CB 0.838 31.146 30.300 0.014 0.000 1.343 122 R HN 0.345 nan 8.270 nan 0.000 0.571 123 T N 1.789 116.331 114.554 -0.020 0.000 2.767 123 T HA 0.269 4.557 4.350 -0.105 0.000 0.284 123 T C -0.650 174.027 174.700 -0.038 0.000 0.973 123 T CA -0.490 61.601 62.100 -0.015 0.000 0.996 123 T CB 1.636 70.493 68.868 -0.020 0.000 0.927 123 T HN 0.000 nan 8.240 nan 0.000 0.456 124 L N 5.423 126.639 121.223 -0.012 0.000 2.276 124 L HA 0.597 4.874 4.340 -0.105 0.000 0.286 124 L C -0.952 175.897 176.870 -0.035 0.000 1.061 124 L CA -0.180 54.647 54.840 -0.022 0.000 0.807 124 L CB 0.146 42.215 42.059 0.018 0.000 1.177 124 L HN 0.582 nan 8.230 nan 0.000 0.429 125 I N 6.221 126.756 120.570 -0.058 0.000 2.433 125 I HA 0.402 4.509 4.170 -0.105 0.000 0.292 125 I C -0.816 175.264 176.117 -0.061 0.000 1.001 125 I CA -0.692 60.569 61.300 -0.064 0.000 1.119 125 I CB 1.784 39.737 38.000 -0.078 0.000 1.289 125 I HN 0.396 nan 8.210 nan 0.000 0.438 126 I N 5.140 125.668 120.570 -0.070 0.000 2.410 126 I HA 0.310 4.417 4.170 -0.105 0.000 0.286 126 I C -0.515 175.552 176.117 -0.085 0.000 1.009 126 I CA -0.663 60.590 61.300 -0.079 0.000 1.111 126 I CB 1.238 39.173 38.000 -0.107 0.000 1.262 126 I HN 0.496 nan 8.210 nan 0.000 0.443 127 N N 7.189 125.847 118.700 -0.070 0.000 2.444 127 N HA 0.549 5.226 4.740 -0.105 0.000 0.271 127 N C -0.466 174.998 175.510 -0.077 0.000 1.069 127 N CA -0.236 52.774 53.050 -0.066 0.000 0.965 127 N CB 1.979 40.438 38.487 -0.047 0.000 1.092 127 N HN 0.476 nan 8.380 nan 0.000 0.476 128 L N 2.971 124.142 121.223 -0.087 0.000 2.319 128 L HA 0.603 4.881 4.340 -0.105 0.000 0.267 128 L C -1.981 174.848 176.870 -0.069 0.000 1.011 128 L CA -2.026 52.758 54.840 -0.092 0.000 0.818 128 L CB 2.153 44.137 42.059 -0.126 0.000 1.316 128 L HN 0.263 nan 8.230 nan 0.000 0.432 129 P HA 0.041 nan 4.420 nan 0.000 0.272 129 P C -0.041 177.233 177.300 -0.042 0.000 1.240 129 P CA -0.272 62.801 63.100 -0.045 0.000 0.791 129 P CB 0.628 32.304 31.700 -0.040 0.000 0.978 130 G N -0.243 108.539 108.800 -0.030 0.000 3.741 130 G HA2 0.354 4.251 3.960 -0.105 0.000 0.263 130 G HA3 0.354 4.251 3.960 -0.105 0.000 0.263 130 G C -0.067 174.827 174.900 -0.010 0.000 1.175 130 G CA -0.145 44.943 45.100 -0.021 0.000 1.642 130 G HN 0.637 nan 8.290 nan 0.000 0.644 131 S N -0.635 115.055 115.700 -0.016 0.000 2.536 131 S HA 0.624 5.032 4.470 -0.105 0.000 0.271 131 S C -1.875 172.715 174.600 -0.016 0.000 1.134 131 S CA -1.209 56.987 58.200 -0.007 0.000 0.897 131 S CB 3.154 66.350 63.200 -0.006 0.000 1.094 131 S HN -0.057 nan 8.310 nan 0.000 0.473 132 P HA -0.054 nan 4.420 nan 0.000 0.216 132 P C 1.618 178.906 177.300 -0.019 0.000 1.153 132 P CA 2.144 65.236 63.100 -0.012 0.000 0.858 132 P CB -0.546 31.153 31.700 -0.002 0.000 0.789 133 G N -0.092 108.700 108.800 -0.014 0.000 2.402 133 G HA2 -0.163 3.734 3.960 -0.105 0.000 0.216 133 G HA3 -0.163 3.734 3.960 -0.105 0.000 0.216 133 G C 1.914 176.796 174.900 -0.029 0.000 1.162 133 G CA 0.913 46.003 45.100 -0.016 0.000 0.777 133 G HN 0.394 nan 8.290 nan 0.000 0.539 134 G N 0.419 109.199 108.800 -0.033 0.000 2.422 134 G HA2 -0.127 3.770 3.960 -0.105 0.000 0.218 134 G HA3 -0.127 3.770 3.960 -0.105 0.000 0.218 134 G C 1.769 176.627 174.900 -0.071 0.000 1.146 134 G CA 1.156 46.229 45.100 -0.045 0.000 0.769 134 G HN 0.310 nan 8.290 nan 0.000 0.547 135 V N 0.382 120.250 119.914 -0.077 0.000 2.261 135 V HA -0.162 3.895 4.120 -0.105 0.000 0.246 135 V C 2.836 178.839 176.094 -0.153 0.000 1.047 135 V CA 2.155 64.383 62.300 -0.119 0.000 1.015 135 V CB -0.478 31.286 31.823 -0.099 0.000 0.642 135 V HN 0.311 nan 8.190 nan 0.000 0.446 136 R N -0.340 120.100 120.500 -0.100 0.000 2.081 136 R HA -0.173 4.104 4.340 -0.105 0.000 0.235 136 R C 2.150 178.400 176.300 -0.084 0.000 1.131 136 R CA 1.895 57.945 56.100 -0.084 0.000 0.960 136 R CB -0.349 29.939 30.300 -0.019 0.000 0.856 136 R HN 0.542 nan 8.270 nan 0.000 0.436 137 D N -0.897 119.465 120.400 -0.064 0.000 2.104 137 D HA -0.118 4.459 4.640 -0.105 0.000 0.194 137 D C 1.721 177.972 176.300 -0.081 0.000 0.994 137 D CA 1.613 55.583 54.000 -0.050 0.000 0.830 137 D CB -0.518 40.260 40.800 -0.036 0.000 0.959 137 D HN 0.437 nan 8.370 nan 0.000 0.452 138 G N 0.556 109.284 108.800 -0.119 0.000 2.408 138 G HA2 -0.162 3.735 3.960 -0.105 0.000 0.217 138 G HA3 -0.162 3.735 3.960 -0.105 0.000 0.217 138 G C 1.799 176.553 174.900 -0.244 0.000 1.150 138 G CA 0.177 45.187 45.100 -0.150 0.000 0.776 138 G HN 0.249 nan 8.290 nan 0.000 0.542 139 L N 0.835 121.825 121.223 -0.387 0.000 2.131 139 L HA 0.036 4.313 4.340 -0.105 0.000 0.210 139 L C 3.102 179.783 176.870 -0.314 0.000 1.092 139 L CA 0.819 55.208 54.840 -0.751 0.000 0.759 139 L CB -0.514 40.765 42.059 -1.300 0.000 0.903 139 L HN 0.310 nan 8.230 nan 0.000 0.435 140 G N -0.411 108.333 108.800 -0.093 0.000 2.422 140 G HA2 -0.173 3.724 3.960 -0.105 0.000 0.218 140 G HA3 -0.173 3.724 3.960 -0.105 0.000 0.218 140 G C 1.598 176.537 174.900 0.065 0.000 1.146 140 G CA 0.787 45.933 45.100 0.076 0.000 0.769 140 G HN 0.174 nan 8.290 nan 0.000 0.547 141 V N 0.681 120.593 119.914 -0.003 0.000 2.307 141 V HA -0.118 3.939 4.120 -0.105 0.000 0.245 141 V C 2.667 178.778 176.094 0.028 0.000 1.045 141 V CA 1.620 63.925 62.300 0.007 0.000 1.024 141 V CB -0.439 31.371 31.823 -0.022 0.000 0.651 141 V HN 0.358 nan 8.190 nan 0.000 0.449 142 L N 0.953 122.164 121.223 -0.020 0.000 2.079 142 L HA -0.099 4.178 4.340 -0.105 0.000 0.210 142 L C 2.403 179.380 176.870 0.179 0.000 1.081 142 L CA 2.278 57.130 54.840 0.021 0.000 0.752 142 L CB -0.887 41.092 42.059 -0.133 0.000 0.896 142 L HN 0.233 nan 8.230 nan 0.000 0.433 143 A N -0.981 122.009 122.820 0.283 0.000 1.972 143 A HA -0.214 4.043 4.320 -0.105 0.000 0.219 143 A C 1.933 179.653 177.584 0.227 0.000 1.169 143 A CA 1.792 54.040 52.037 0.352 0.000 0.635 143 A CB -0.742 18.534 19.000 0.460 0.000 0.810 143 A HN 0.525 nan 8.150 nan 0.000 0.446 144 D N -0.810 119.689 120.400 0.164 0.000 2.264 144 D HA -0.070 4.507 4.640 -0.105 0.000 0.208 144 D C 1.703 178.067 176.300 0.106 0.000 0.966 144 D CA 1.760 55.828 54.000 0.114 0.000 0.864 144 D CB 0.167 41.014 40.800 0.078 0.000 0.933 144 D HN 0.558 nan 8.370 nan 0.000 0.499 145 V N -2.710 117.282 119.914 0.129 0.000 3.411 145 V HA 0.176 4.234 4.120 -0.105 0.000 0.287 145 V C 1.729 177.929 176.094 0.177 0.000 1.543 145 V CA -0.271 62.114 62.300 0.141 0.000 1.028 145 V CB 0.051 31.945 31.823 0.119 0.000 0.840 145 V HN -0.067 nan 8.190 nan 0.000 0.435 146 L N 1.955 123.289 121.223 0.185 0.000 2.013 146 L HA -0.094 4.183 4.340 -0.105 0.000 0.212 146 L C 2.180 179.155 176.870 0.176 0.000 1.073 146 L CA 2.604 57.563 54.840 0.199 0.000 0.753 146 L CB -0.901 41.315 42.059 0.263 0.000 0.890 146 L HN 0.368 nan 8.230 nan 0.000 0.432 147 D N -1.832 118.669 120.400 0.168 0.000 2.097 147 D HA -0.232 4.345 4.640 -0.105 0.000 0.197 147 D C 2.041 178.416 176.300 0.126 0.000 0.984 147 D CA 1.592 55.669 54.000 0.129 0.000 0.826 147 D CB -0.152 40.714 40.800 0.111 0.000 0.973 147 D HN 0.558 nan 8.370 nan 0.000 0.460 148 H N 1.027 120.135 119.070 0.063 0.000 2.319 148 H HA -0.062 4.433 4.556 -0.103 0.000 0.299 148 H C 1.915 177.278 175.328 0.058 0.000 1.092 148 H CA 2.282 58.362 56.048 0.053 0.000 1.302 148 H CB -0.188 29.603 29.762 0.049 0.000 1.373 148 H HN 0.063 nan 8.280 nan 0.000 0.497 149 A N 0.597 123.467 122.820 0.082 0.000 1.883 149 A HA -0.142 4.115 4.320 -0.105 0.000 0.217 149 A C 2.577 180.163 177.584 0.003 0.000 1.186 149 A CA 1.738 53.796 52.037 0.035 0.000 0.624 149 A CB -0.943 18.117 19.000 0.100 0.000 0.822 149 A HN 0.490 nan 8.150 nan 0.000 0.444 150 L N -1.135 120.111 121.223 0.038 0.000 2.093 150 L HA -0.178 4.100 4.340 -0.105 0.000 0.208 150 L C 2.643 179.508 176.870 -0.008 0.000 1.085 150 L CA 1.658 56.519 54.840 0.035 0.000 0.755 150 L CB -0.532 41.568 42.059 0.068 0.000 0.904 150 L HN 0.565 nan 8.230 nan 0.000 0.435 151 E N -0.268 119.908 120.200 -0.039 0.000 2.058 151 E HA -0.248 4.039 4.350 -0.105 0.000 0.194 151 E C 2.295 178.839 176.600 -0.094 0.000 0.997 151 E CA 1.166 57.528 56.400 -0.064 0.000 0.801 151 E CB 0.153 29.808 29.700 -0.076 0.000 0.746 151 E HN 0.416 nan 8.360 nan 0.000 0.450 152 Q N 0.185 119.884 119.800 -0.169 0.000 2.050 152 Q HA -0.158 4.120 4.340 -0.105 0.000 0.202 152 Q C 2.405 178.377 176.000 -0.046 0.000 0.980 152 Q CA 1.130 56.849 55.803 -0.140 0.000 0.840 152 Q CB -0.257 28.356 28.738 -0.208 0.000 0.898 152 Q HN 0.466 nan 8.270 nan 0.000 0.424 153 I N 0.676 121.235 120.570 -0.018 0.000 2.264 153 I HA -0.248 3.859 4.170 -0.105 0.000 0.248 153 I C 2.084 178.209 176.117 0.012 0.000 1.111 153 I CA 1.145 62.456 61.300 0.018 0.000 1.382 153 I CB -0.355 37.662 38.000 0.028 0.000 1.060 153 I HN 0.041 nan 8.210 nan 0.000 0.418 154 A N 0.211 123.031 122.820 -0.001 0.000 2.208 154 A HA 0.410 4.668 4.320 -0.105 0.000 0.209 154 A C 1.062 178.645 177.584 -0.002 0.000 1.161 154 A CA 0.986 53.023 52.037 0.001 0.000 0.782 154 A CB -0.391 18.607 19.000 -0.003 0.000 0.816 154 A HN 0.485 nan 8.150 nan 0.000 0.477 155 G N 0.000 108.796 108.800 -0.007 0.000 5.446 155 G HA2 0.000 3.897 3.960 -0.105 0.000 0.244 155 G HA3 0.000 3.897 3.960 -0.105 0.000 0.244 155 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 155 G HN 0.000 nan 8.290 nan 0.000 0.925