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 2fw1_1_B DATA FIRST_RESID 20 DATA SEQUENCE SAPVVGIIMG SQSDWETMRH ADALLTELEI PHETLIVSAH RTPDRLADYA DATA SEQUENCE RTAAERGLNV IIAGAGGAAH LPGMCAAWTR LPVLGVPVES RALKGMDSLL DATA SEQUENCE SIVQMPGGVP VGTLAIGASG AKNAALLAAS ILALYNPALA ARLETWRALQ DATA SEQUENCE TASVPNSPIT E 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 20 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.591 174.600 -0.015 0.000 1.055 20 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 20 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 21 A N 4.096 126.910 122.820 -0.010 0.000 2.492 21 A HA 0.534 4.854 4.320 -0.000 0.000 0.254 21 A C -2.272 175.312 177.584 0.000 0.000 1.091 21 A CA -0.653 51.380 52.037 -0.007 0.000 0.768 21 A CB -0.322 18.675 19.000 -0.005 0.000 1.028 21 A HN 0.439 nan 8.150 nan 0.000 0.498 22 P HA 0.126 nan 4.420 nan 0.000 0.268 22 P C 0.610 177.933 177.300 0.038 0.000 1.204 22 P CA 0.090 63.207 63.100 0.029 0.000 0.768 22 P CB 1.063 32.784 31.700 0.036 0.000 0.842 23 V N 0.999 120.944 119.914 0.052 0.000 3.645 23 V HA 0.229 4.349 4.120 -0.000 0.000 0.275 23 V C 0.420 176.550 176.094 0.061 0.000 1.356 23 V CA 0.186 62.510 62.300 0.040 0.000 1.051 23 V CB 0.366 32.194 31.823 0.010 0.000 0.828 23 V HN 0.193 nan 8.190 nan 0.000 0.441 24 V N 1.155 121.127 119.914 0.096 0.000 2.638 24 V HA 0.872 4.992 4.120 -0.000 0.000 0.306 24 V C 0.363 176.555 176.094 0.164 0.000 1.052 24 V CA 0.050 62.415 62.300 0.108 0.000 0.885 24 V CB 1.529 33.395 31.823 0.073 0.000 0.999 24 V HN 0.389 nan 8.190 nan 0.000 0.424 25 G N 4.218 113.120 108.800 0.171 0.000 2.417 25 G HA2 0.733 4.693 3.960 -0.000 0.000 0.320 25 G HA3 0.733 4.693 3.960 -0.000 0.000 0.320 25 G C -0.910 174.101 174.900 0.185 0.000 1.204 25 G CA -0.471 44.772 45.100 0.238 0.000 0.923 25 G HN 0.606 nan 8.290 nan 0.000 0.466 26 I N 3.555 124.223 120.570 0.163 0.000 2.339 26 I HA 0.417 4.587 4.170 -0.000 0.000 0.290 26 I C 0.058 176.210 176.117 0.058 0.000 0.994 26 I CA -0.675 60.695 61.300 0.116 0.000 1.191 26 I CB 1.446 39.540 38.000 0.157 0.000 1.343 26 I HN 0.438 nan 8.210 nan 0.000 0.458 27 I N 5.324 125.899 120.570 0.007 0.000 2.689 27 I HA 0.740 4.910 4.170 -0.000 0.000 0.299 27 I C -0.741 175.364 176.117 -0.020 0.000 1.059 27 I CA -0.831 60.422 61.300 -0.079 0.000 1.055 27 I CB 2.318 40.180 38.000 -0.230 0.000 1.243 27 I HN 0.593 nan 8.210 nan 0.000 0.425 28 M N 2.448 122.035 119.600 -0.023 0.000 2.569 28 M HA 0.560 5.040 4.480 -0.000 0.000 0.279 28 M C 0.126 176.416 176.300 -0.018 0.000 1.253 28 M CA -0.616 54.688 55.300 0.008 0.000 0.867 28 M CB 1.935 34.577 32.600 0.071 0.000 1.727 28 M HN 0.691 nan 8.290 nan 0.000 0.467 29 G N 1.109 109.899 108.800 -0.017 0.000 2.443 29 G HA2 0.151 4.111 3.960 -0.000 0.000 0.219 29 G HA3 0.151 4.111 3.960 -0.000 0.000 0.219 29 G C 0.363 175.254 174.900 -0.015 0.000 1.131 29 G CA 1.037 46.117 45.100 -0.033 0.000 0.775 29 G HN 1.082 nan 8.290 nan 0.000 0.547 30 S N -2.635 113.071 115.700 0.010 0.000 2.636 30 S HA 0.349 4.819 4.470 -0.000 0.000 0.268 30 S C 0.386 175.014 174.600 0.046 0.000 1.159 30 S CA 0.003 58.213 58.200 0.016 0.000 0.815 30 S CB 1.440 64.650 63.200 0.017 0.000 1.130 30 S HN -0.037 nan 8.310 nan 0.000 0.471 31 Q N 1.742 121.564 119.800 0.036 0.000 2.135 31 Q HA -0.080 4.260 4.340 -0.000 0.000 0.204 31 Q C 2.002 178.075 176.000 0.122 0.000 0.981 31 Q CA 2.843 58.683 55.803 0.063 0.000 0.856 31 Q CB -0.842 27.909 28.738 0.022 0.000 0.902 31 Q HN 0.900 nan 8.270 nan 0.000 0.425 32 S N -0.496 115.253 115.700 0.083 0.000 2.440 32 S HA -0.145 4.325 4.470 -0.000 0.000 0.238 32 S C 1.194 175.849 174.600 0.092 0.000 1.010 32 S CA 1.258 59.506 58.200 0.080 0.000 0.972 32 S CB -0.290 62.940 63.200 0.049 0.000 0.774 32 S HN 0.405 nan 8.310 nan 0.000 0.501 33 D N 0.205 120.666 120.400 0.102 0.000 2.317 33 D HA -0.020 4.620 4.640 -0.000 0.000 0.211 33 D C 1.374 177.753 176.300 0.132 0.000 0.966 33 D CA 0.328 54.384 54.000 0.092 0.000 0.876 33 D CB -0.416 40.430 40.800 0.077 0.000 0.927 33 D HN 0.622 nan 8.370 nan 0.000 0.519 34 W N 2.220 123.514 121.300 -0.009 0.000 2.342 34 W HA -0.245 4.415 4.660 -0.000 0.000 0.297 34 W C 1.837 178.342 176.519 -0.023 0.000 1.213 34 W CA 1.302 58.636 57.345 -0.018 0.000 1.251 34 W CB 0.212 29.658 29.460 -0.023 0.000 1.136 34 W HN -0.075 nan 8.180 nan 0.000 0.526 35 E N 0.270 120.410 120.200 -0.099 0.000 2.171 35 E HA -0.201 4.149 4.350 -0.000 0.000 0.197 35 E C 1.893 178.366 176.600 -0.211 0.000 0.997 35 E CA 2.717 59.001 56.400 -0.193 0.000 0.810 35 E CB -0.554 29.131 29.700 -0.026 0.000 0.738 35 E HN 0.094 nan 8.360 nan 0.000 0.467 36 T N -0.017 114.467 114.554 -0.116 0.000 2.901 36 T HA 0.027 4.377 4.350 -0.000 0.000 0.252 36 T C 1.515 176.171 174.700 -0.074 0.000 1.035 36 T CA 1.072 63.166 62.100 -0.010 0.000 1.142 36 T CB -0.049 68.822 68.868 0.006 0.000 0.869 36 T HN 0.114 nan 8.240 nan 0.000 0.442 37 M N 2.252 121.751 119.600 -0.169 0.000 2.460 37 M HA 0.035 4.515 4.480 -0.000 0.000 0.263 37 M C 2.214 178.234 176.300 -0.468 0.000 1.071 37 M CA 0.969 56.163 55.300 -0.177 0.000 1.096 37 M CB -1.136 31.469 32.600 0.008 0.000 1.408 37 M HN 0.373 nan 8.290 nan 0.000 0.463 38 R N -0.504 119.349 120.500 -1.078 0.000 2.159 38 R HA -0.161 4.179 4.340 -0.000 0.000 0.237 38 R C 1.596 177.485 176.300 -0.686 0.000 1.131 38 R CA 1.332 56.573 56.100 -1.431 0.000 0.982 38 R CB -0.964 28.290 30.300 -1.743 0.000 0.868 38 R HN 0.433 nan 8.270 nan 0.000 0.453 39 H N 0.809 119.670 119.070 -0.348 0.000 2.423 39 H HA 0.073 4.629 4.556 -0.000 0.000 0.297 39 H C 2.181 177.418 175.328 -0.152 0.000 1.075 39 H CA 1.500 57.433 56.048 -0.193 0.000 1.342 39 H CB 0.029 29.703 29.762 -0.147 0.000 1.395 39 H HN 0.470 nan 8.280 nan 0.000 0.530 40 A N 0.988 123.768 122.820 -0.067 0.000 1.897 40 A HA -0.159 4.161 4.320 -0.000 0.000 0.215 40 A C 2.215 179.717 177.584 -0.137 0.000 1.181 40 A CA 1.578 53.563 52.037 -0.087 0.000 0.620 40 A CB -0.411 18.549 19.000 -0.067 0.000 0.821 40 A HN 0.397 nan 8.150 nan 0.000 0.443 41 D N 0.033 120.372 120.400 -0.101 0.000 2.092 41 D HA -0.095 4.545 4.640 -0.000 0.000 0.193 41 D C 1.996 178.283 176.300 -0.022 0.000 0.994 41 D CA 1.918 55.907 54.000 -0.018 0.000 0.828 41 D CB -0.197 40.756 40.800 0.255 0.000 0.963 41 D HN 0.322 nan 8.370 nan 0.000 0.450 42 A N -0.260 122.544 122.820 -0.026 0.000 1.933 42 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 42 A C 2.173 179.751 177.584 -0.009 0.000 1.175 42 A CA 1.301 53.341 52.037 0.006 0.000 0.628 42 A CB -0.866 18.125 19.000 -0.015 0.000 0.814 42 A HN 0.399 nan 8.150 nan 0.000 0.444 43 L N -0.380 120.808 121.223 -0.058 0.000 2.109 43 L HA -0.013 4.327 4.340 -0.000 0.000 0.207 43 L C 2.297 179.076 176.870 -0.151 0.000 1.086 43 L CA 1.358 56.138 54.840 -0.100 0.000 0.760 43 L CB -0.391 41.578 42.059 -0.149 0.000 0.910 43 L HN 0.401 nan 8.230 nan 0.000 0.437 44 L N -1.476 119.622 121.223 -0.209 0.000 2.046 44 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 44 L C 2.299 179.122 176.870 -0.079 0.000 1.077 44 L CA 1.667 56.361 54.840 -0.244 0.000 0.747 44 L CB -1.022 40.692 42.059 -0.575 0.000 0.896 44 L HN 0.257 nan 8.230 nan 0.000 0.432 45 T N -1.022 113.542 114.554 0.016 0.000 2.746 45 T HA -0.236 4.114 4.350 -0.000 0.000 0.267 45 T C 1.776 176.513 174.700 0.062 0.000 1.039 45 T CA 1.411 63.586 62.100 0.125 0.000 1.142 45 T CB -0.128 68.838 68.868 0.164 0.000 0.866 45 T HN 0.359 nan 8.240 nan 0.000 0.444 46 E N 0.623 120.846 120.200 0.038 0.000 2.085 46 E HA -0.101 4.249 4.350 -0.000 0.000 0.194 46 E C 1.599 178.223 176.600 0.039 0.000 0.994 46 E CA 0.888 57.321 56.400 0.056 0.000 0.801 46 E CB -0.146 29.605 29.700 0.085 0.000 0.743 46 E HN 0.440 nan 8.360 nan 0.000 0.453 47 L N 0.472 121.680 121.223 -0.026 0.000 2.612 47 L HA 0.094 4.434 4.340 -0.000 0.000 0.230 47 L C -0.081 176.781 176.870 -0.014 0.000 1.140 47 L CA 0.194 55.009 54.840 -0.042 0.000 0.896 47 L CB -0.114 41.862 42.059 -0.137 0.000 1.065 47 L HN 0.119 nan 8.230 nan 0.000 0.447 48 E N 0.607 120.815 120.200 0.014 0.000 2.340 48 E HA -0.208 4.142 4.350 -0.000 0.000 0.240 48 E C -0.305 176.310 176.600 0.024 0.000 1.154 48 E CA 0.229 56.646 56.400 0.028 0.000 0.717 48 E CB -1.332 28.380 29.700 0.021 0.000 1.250 48 E HN 0.440 nan 8.360 nan 0.000 0.386 49 I N 0.894 121.488 120.570 0.039 0.000 2.328 49 I HA 0.264 4.434 4.170 -0.000 0.000 0.287 49 I C -2.158 174.059 176.117 0.168 0.000 1.012 49 I CA -2.333 58.993 61.300 0.044 0.000 1.195 49 I CB 1.046 39.035 38.000 -0.018 0.000 1.350 49 I HN -0.185 nan 8.210 nan 0.000 0.464 50 P HA 0.058 nan 4.420 nan 0.000 0.264 50 P C -1.003 176.398 177.300 0.167 0.000 1.193 50 P CA 0.545 63.704 63.100 0.097 0.000 0.763 50 P CB 0.305 32.022 31.700 0.029 0.000 0.810 51 H N 0.793 119.874 119.070 0.018 0.000 3.014 51 H HA 0.491 5.047 4.556 -0.000 0.000 0.337 51 H C -1.257 174.098 175.328 0.044 0.000 1.320 51 H CA -1.065 55.004 56.048 0.034 0.000 1.128 51 H CB 1.473 31.258 29.762 0.038 0.000 1.862 51 H HN 0.448 nan 8.280 nan 0.000 0.536 52 E N 0.919 121.169 120.200 0.085 0.000 2.227 52 E HA 0.580 4.930 4.350 -0.000 0.000 0.268 52 E C -1.161 175.515 176.600 0.126 0.000 0.907 52 E CA -1.181 55.240 56.400 0.036 0.000 0.786 52 E CB 2.401 32.146 29.700 0.076 0.000 1.191 52 E HN 0.502 nan 8.360 nan 0.000 0.411 53 T N 2.908 117.502 114.554 0.067 0.000 2.847 53 T HA 0.479 4.829 4.350 -0.000 0.000 0.291 53 T C -0.503 174.188 174.700 -0.015 0.000 0.998 53 T CA -0.554 61.597 62.100 0.086 0.000 0.967 53 T CB 0.293 69.240 68.868 0.132 0.000 0.954 53 T HN 0.367 nan 8.240 nan 0.000 0.441 54 L N 2.526 123.724 121.223 -0.042 0.000 2.359 54 L HA 0.684 5.024 4.340 -0.000 0.000 0.256 54 L C -0.765 176.036 176.870 -0.115 0.000 1.026 54 L CA -1.299 53.478 54.840 -0.105 0.000 0.828 54 L CB 2.144 44.110 42.059 -0.155 0.000 1.406 54 L HN 0.480 nan 8.230 nan 0.000 0.413 55 I N 1.637 122.138 120.570 -0.115 0.000 2.339 55 I HA 0.446 4.616 4.170 -0.000 0.000 0.290 55 I C -1.038 175.008 176.117 -0.119 0.000 0.994 55 I CA -0.656 60.588 61.300 -0.093 0.000 1.191 55 I CB 1.824 39.783 38.000 -0.068 0.000 1.343 55 I HN 0.144 nan 8.210 nan 0.000 0.458 56 V N 5.092 124.931 119.914 -0.125 0.000 2.488 56 V HA 0.213 4.333 4.120 -0.000 0.000 0.293 56 V C -0.142 175.905 176.094 -0.078 0.000 1.027 56 V CA -0.540 61.686 62.300 -0.123 0.000 0.862 56 V CB 1.821 33.521 31.823 -0.205 0.000 1.008 56 V HN 0.746 nan 8.190 nan 0.000 0.428 57 S N 3.475 119.144 115.700 -0.053 0.000 2.430 57 S HA 0.569 5.039 4.470 -0.000 0.000 0.289 57 S C 1.289 175.864 174.600 -0.041 0.000 1.143 57 S CA 0.174 58.345 58.200 -0.048 0.000 1.067 57 S CB 1.488 64.676 63.200 -0.019 0.000 0.964 57 S HN 1.001 nan 8.310 nan 0.000 0.485 58 A N 4.256 127.011 122.820 -0.108 0.000 1.972 58 A HA -0.056 4.264 4.320 -0.000 0.000 0.219 58 A C 1.546 179.133 177.584 0.005 0.000 1.169 58 A CA 1.590 53.581 52.037 -0.078 0.000 0.635 58 A CB -0.781 18.106 19.000 -0.188 0.000 0.810 58 A HN 1.016 nan 8.150 nan 0.000 0.446 59 H N -1.989 117.111 119.070 0.050 0.000 2.486 59 H HA 0.173 4.729 4.556 -0.000 0.000 0.287 59 H C 2.209 177.557 175.328 0.033 0.000 1.010 59 H CA 0.525 56.598 56.048 0.042 0.000 1.324 59 H CB 0.254 30.020 29.762 0.006 0.000 1.446 59 H HN 0.343 nan 8.280 nan 0.000 0.537 60 R N 0.448 121.023 120.500 0.126 0.000 2.223 60 R HA 0.041 4.381 4.340 -0.000 0.000 0.198 60 R C 0.416 176.744 176.300 0.047 0.000 0.984 60 R CA 1.311 57.455 56.100 0.073 0.000 1.018 60 R CB 0.611 30.939 30.300 0.047 0.000 0.945 60 R HN 0.186 nan 8.270 nan 0.000 0.479 61 T N -1.840 112.737 114.554 0.038 0.000 3.732 61 T HA 0.233 4.583 4.350 -0.000 0.000 0.234 61 T C -2.076 172.639 174.700 0.025 0.000 1.146 61 T CA -1.460 60.651 62.100 0.019 0.000 1.454 61 T CB 1.235 70.099 68.868 -0.006 0.000 0.910 61 T HN -0.128 nan 8.240 nan 0.000 0.640 62 P HA -0.106 nan 4.420 nan 0.000 0.216 62 P C 0.779 178.080 177.300 0.003 0.000 1.150 62 P CA 1.153 64.309 63.100 0.093 0.000 0.837 62 P CB 0.298 32.088 31.700 0.150 0.000 0.786 63 D N -0.469 119.918 120.400 -0.023 0.000 2.183 63 D HA -0.115 4.525 4.640 -0.000 0.000 0.203 63 D C 2.235 178.458 176.300 -0.128 0.000 0.969 63 D CA 0.708 54.653 54.000 -0.091 0.000 0.842 63 D CB -0.381 40.390 40.800 -0.048 0.000 0.957 63 D HN 0.223 nan 8.370 nan 0.000 0.484 64 R N 0.467 120.924 120.500 -0.072 0.000 2.092 64 R HA -0.127 4.213 4.340 -0.000 0.000 0.231 64 R C 2.208 178.472 176.300 -0.059 0.000 1.119 64 R CA 0.681 56.749 56.100 -0.054 0.000 0.970 64 R CB -0.269 30.011 30.300 -0.032 0.000 0.864 64 R HN 0.074 nan 8.270 nan 0.000 0.440 65 L N 0.922 122.101 121.223 -0.073 0.000 2.017 65 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 65 L C 2.308 179.031 176.870 -0.245 0.000 1.073 65 L CA 2.115 56.930 54.840 -0.042 0.000 0.745 65 L CB -0.955 41.141 42.059 0.061 0.000 0.894 65 L HN 0.246 nan 8.230 nan 0.000 0.432 66 A N -0.596 121.810 122.820 -0.690 0.000 1.873 66 A HA -0.337 3.983 4.320 -0.000 0.000 0.218 66 A C 2.145 179.280 177.584 -0.748 0.000 1.193 66 A CA 2.201 53.342 52.037 -1.492 0.000 0.629 66 A CB -1.223 16.939 19.000 -1.397 0.000 0.826 66 A HN 0.586 nan 8.150 nan 0.000 0.447 67 D N -2.310 117.852 120.400 -0.396 0.000 2.117 67 D HA -0.214 4.426 4.640 -0.000 0.000 0.197 67 D C 1.764 177.987 176.300 -0.128 0.000 0.987 67 D CA 1.642 55.511 54.000 -0.218 0.000 0.829 67 D CB -0.280 40.444 40.800 -0.126 0.000 0.961 67 D HN 0.521 nan 8.370 nan 0.000 0.460 68 Y N 0.705 120.912 120.300 -0.157 0.000 2.097 68 Y HA -0.185 4.365 4.550 -0.000 0.000 0.282 68 Y C 2.218 178.088 175.900 -0.050 0.000 1.152 68 Y CA 2.251 60.303 58.100 -0.080 0.000 1.136 68 Y CB -0.705 37.725 38.460 -0.051 0.000 0.975 68 Y HN 0.051 nan 8.280 nan 0.000 0.498 69 A N 0.471 123.332 122.820 0.068 0.000 1.902 69 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 69 A C 2.379 179.964 177.584 0.001 0.000 1.181 69 A CA 1.752 53.841 52.037 0.086 0.000 0.623 69 A CB -0.857 18.319 19.000 0.293 0.000 0.818 69 A HN 0.559 nan 8.150 nan 0.000 0.443 70 R N -0.216 120.245 120.500 -0.066 0.000 2.091 70 R HA -0.143 4.197 4.340 -0.000 0.000 0.238 70 R C 2.024 178.283 176.300 -0.068 0.000 1.136 70 R CA 2.173 58.245 56.100 -0.047 0.000 0.959 70 R CB -0.438 29.780 30.300 -0.137 0.000 0.856 70 R HN 0.623 nan 8.270 nan 0.000 0.437 71 T N -2.952 111.524 114.554 -0.130 0.000 3.107 71 T HA 0.287 4.636 4.350 -0.000 0.000 0.249 71 T C 1.743 176.340 174.700 -0.173 0.000 1.096 71 T CA 0.377 62.398 62.100 -0.131 0.000 1.012 71 T CB 0.426 69.215 68.868 -0.132 0.000 0.977 71 T HN 0.281 nan 8.240 nan 0.000 0.527 72 A N 2.174 124.850 122.820 -0.240 0.000 1.884 72 A HA 0.100 4.420 4.320 -0.000 0.000 0.219 72 A C 2.805 180.314 177.584 -0.125 0.000 1.197 72 A CA 2.203 54.081 52.037 -0.265 0.000 0.637 72 A CB -1.554 17.295 19.000 -0.251 0.000 0.827 72 A HN 0.791 nan 8.150 nan 0.000 0.450 73 A N 0.637 123.415 122.820 -0.070 0.000 1.865 73 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 73 A C 1.980 179.544 177.584 -0.033 0.000 1.191 73 A CA 1.934 53.952 52.037 -0.032 0.000 0.623 73 A CB -0.837 18.156 19.000 -0.012 0.000 0.826 73 A HN 0.802 nan 8.150 nan 0.000 0.444 74 E N -0.299 119.876 120.200 -0.041 0.000 2.204 74 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 74 E C 1.810 178.386 176.600 -0.040 0.000 0.990 74 E CA 1.071 57.450 56.400 -0.034 0.000 0.821 74 E CB -0.331 29.348 29.700 -0.035 0.000 0.750 74 E HN 0.590 nan 8.360 nan 0.000 0.477 75 R N 0.109 120.573 120.500 -0.061 0.000 2.323 75 R HA 0.056 4.396 4.340 -0.000 0.000 0.198 75 R C 1.066 177.343 176.300 -0.038 0.000 0.988 75 R CA 0.557 56.621 56.100 -0.059 0.000 1.041 75 R CB 0.246 30.488 30.300 -0.096 0.000 0.926 75 R HN 0.478 nan 8.270 nan 0.000 0.476 76 G N 0.533 109.316 108.800 -0.027 0.000 2.176 76 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.232 76 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.232 76 G C 0.136 175.038 174.900 0.003 0.000 0.986 76 G CA -0.474 44.622 45.100 -0.007 0.000 0.643 76 G HN 0.138 nan 8.290 nan 0.000 0.522 77 L N 0.383 121.600 121.223 -0.011 0.000 2.456 77 L HA 0.338 4.678 4.340 -0.000 0.000 0.272 77 L C 1.359 178.248 176.870 0.031 0.000 1.189 77 L CA -0.161 54.685 54.840 0.010 0.000 0.846 77 L CB 0.646 42.697 42.059 -0.013 0.000 1.111 77 L HN 0.096 nan 8.230 nan 0.000 0.475 78 N N 0.535 119.269 118.700 0.057 0.000 2.463 78 N HA 0.158 4.898 4.740 -0.000 0.000 0.183 78 N C -0.709 174.850 175.510 0.082 0.000 1.064 78 N CA 0.318 53.419 53.050 0.086 0.000 0.879 78 N CB 0.853 39.418 38.487 0.130 0.000 1.148 78 N HN 0.261 nan 8.380 nan 0.000 0.451 79 V N 1.104 121.062 119.914 0.074 0.000 2.925 79 V HA 0.485 4.605 4.120 -0.000 0.000 0.311 79 V C -0.935 175.209 176.094 0.083 0.000 1.104 79 V CA -0.817 61.526 62.300 0.071 0.000 0.954 79 V CB 2.852 34.711 31.823 0.060 0.000 1.022 79 V HN -0.066 nan 8.190 nan 0.000 0.427 80 I N 4.265 124.889 120.570 0.091 0.000 2.465 80 I HA 0.528 4.698 4.170 -0.000 0.000 0.291 80 I C -0.909 175.262 176.117 0.091 0.000 1.014 80 I CA -0.471 60.903 61.300 0.123 0.000 1.093 80 I CB 2.027 40.128 38.000 0.168 0.000 1.267 80 I HN 0.412 nan 8.210 nan 0.000 0.431 81 I N 5.634 126.254 120.570 0.084 0.000 2.355 81 I HA 0.552 4.722 4.170 -0.000 0.000 0.288 81 I C -0.022 176.128 176.117 0.056 0.000 0.999 81 I CA -0.348 60.984 61.300 0.053 0.000 1.163 81 I CB 1.685 39.703 38.000 0.029 0.000 1.316 81 I HN 0.595 nan 8.210 nan 0.000 0.454 82 A N 4.866 127.715 122.820 0.047 0.000 2.343 82 A HA 0.871 5.191 4.320 -0.000 0.000 0.316 82 A C -0.192 177.409 177.584 0.029 0.000 1.104 82 A CA -0.524 51.536 52.037 0.038 0.000 0.768 82 A CB 1.449 20.479 19.000 0.049 0.000 1.213 82 A HN 0.777 nan 8.150 nan 0.000 0.456 83 G N 0.118 108.932 108.800 0.023 0.000 2.495 83 G HA2 0.847 4.807 3.960 -0.000 0.000 0.318 83 G HA3 0.847 4.807 3.960 -0.000 0.000 0.318 83 G C -0.577 174.330 174.900 0.012 0.000 1.257 83 G CA -0.003 45.109 45.100 0.020 0.000 0.962 83 G HN 1.885 nan 8.290 nan 0.000 0.483 84 A N 0.175 123.000 122.820 0.009 0.000 2.597 84 A HA 0.928 5.248 4.320 -0.000 0.000 0.292 84 A C -0.218 177.368 177.584 0.003 0.000 1.057 84 A CA -0.022 52.013 52.037 -0.003 0.000 0.674 84 A CB 1.326 20.312 19.000 -0.024 0.000 1.278 84 A HN 1.860 nan 8.150 nan 0.000 0.416 85 G N -0.991 107.808 108.800 -0.001 0.000 2.630 85 G HA2 0.824 4.784 3.960 -0.000 0.000 0.296 85 G HA3 0.824 4.784 3.960 -0.000 0.000 0.296 85 G C 0.691 175.593 174.900 0.004 0.000 1.285 85 G CA 0.311 45.415 45.100 0.007 0.000 0.958 85 G HN 2.478 nan 8.290 nan 0.000 0.479 86 G N -0.054 108.753 108.800 0.012 0.000 2.561 86 G HA2 0.203 4.163 3.960 -0.000 0.000 0.289 86 G HA3 0.203 4.163 3.960 -0.000 0.000 0.289 86 G C 0.907 175.818 174.900 0.018 0.000 1.169 86 G CA 0.689 45.797 45.100 0.013 0.000 0.980 86 G HN 2.133 nan 8.290 nan 0.000 0.550 87 A N 0.810 123.627 122.820 -0.005 0.000 2.915 87 A HA 0.709 5.029 4.320 -0.000 0.000 0.292 87 A C 0.846 178.339 177.584 -0.152 0.000 1.632 87 A CA 1.393 53.415 52.037 -0.025 0.000 1.337 87 A CB -0.817 18.131 19.000 -0.088 0.000 1.111 87 A HN 2.321 nan 8.150 nan 0.000 0.569 88 A N 2.015 124.853 122.820 0.029 0.000 2.539 88 A HA 0.418 4.738 4.320 -0.000 0.000 0.306 88 A C 0.507 178.214 177.584 0.205 0.000 1.392 88 A CA -0.230 51.828 52.037 0.035 0.000 1.060 88 A CB -0.646 18.381 19.000 0.045 0.000 1.134 88 A HN 0.906 nan 8.150 nan 0.000 0.542 89 H N 2.149 121.207 119.070 -0.019 0.000 2.705 89 H HA 0.031 4.587 4.556 -0.000 0.000 0.269 89 H C 1.633 176.942 175.328 -0.032 0.000 0.998 89 H CA -0.071 55.972 56.048 -0.008 0.000 1.193 89 H CB 0.447 30.242 29.762 0.056 0.000 1.485 89 H HN 0.629 nan 8.280 nan 0.000 0.521 90 L N 2.586 123.832 121.223 0.038 0.000 1.989 90 L HA -0.071 4.269 4.340 -0.000 0.000 0.211 90 L C -0.967 175.946 176.870 0.071 0.000 1.071 90 L CA 1.862 56.720 54.840 0.031 0.000 0.749 90 L CB -0.842 41.207 42.059 -0.017 0.000 0.890 90 L HN 0.072 nan 8.230 nan 0.000 0.431 91 P HA -0.089 nan 4.420 nan 0.000 0.215 91 P C 1.645 178.984 177.300 0.064 0.000 1.157 91 P CA 1.830 64.968 63.100 0.064 0.000 0.863 91 P CB -0.422 31.307 31.700 0.049 0.000 0.787 92 G N -0.540 108.290 108.800 0.050 0.000 2.421 92 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.216 92 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.216 92 G C 1.426 176.325 174.900 -0.001 0.000 1.171 92 G CA 0.986 46.095 45.100 0.015 0.000 0.775 92 G HN 0.094 nan 8.290 nan 0.000 0.543 93 M N 0.220 119.838 119.600 0.029 0.000 2.229 93 M HA 0.021 4.501 4.480 -0.000 0.000 0.264 93 M C 2.642 179.036 176.300 0.157 0.000 1.063 93 M CA 0.318 55.621 55.300 0.005 0.000 1.114 93 M CB -1.495 31.172 32.600 0.111 0.000 1.387 93 M HN 0.407 nan 8.290 nan 0.000 0.420 94 C N 0.641 120.071 119.300 0.216 0.000 2.453 94 C HA -0.029 4.431 4.460 -0.000 0.000 0.277 94 C C 2.923 178.044 174.990 0.218 0.000 1.262 94 C CA 1.338 60.531 59.018 0.291 0.000 1.718 94 C CB -1.111 26.759 27.740 0.218 0.000 2.031 94 C HN 0.586 nan 8.230 nan 0.000 0.480 95 A N 0.175 123.062 122.820 0.113 0.000 2.019 95 A HA 0.133 4.453 4.320 -0.000 0.000 0.219 95 A C 2.400 179.996 177.584 0.021 0.000 1.164 95 A CA 1.974 54.050 52.037 0.065 0.000 0.644 95 A CB -0.932 18.087 19.000 0.030 0.000 0.805 95 A HN 0.868 nan 8.150 nan 0.000 0.449 96 A N -1.940 120.846 122.820 -0.056 0.000 2.015 96 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 96 A C 1.827 179.300 177.584 -0.185 0.000 1.163 96 A CA 1.066 52.976 52.037 -0.212 0.000 0.646 96 A CB -0.495 18.230 19.000 -0.459 0.000 0.806 96 A HN 0.773 nan 8.150 nan 0.000 0.448 97 W N -0.822 120.493 121.300 0.025 0.000 3.177 97 W HA 0.262 4.922 4.660 -0.000 0.000 0.309 97 W C 0.582 177.109 176.519 0.013 0.000 1.224 97 W CA 0.521 57.879 57.345 0.021 0.000 1.718 97 W CB -0.125 29.354 29.460 0.031 0.000 1.078 97 W HN 0.211 nan 8.180 nan 0.000 0.618 98 T N 0.245 114.924 114.554 0.209 0.000 2.907 98 T HA 0.356 4.706 4.350 -0.000 0.000 0.292 98 T C 0.894 175.640 174.700 0.075 0.000 1.043 98 T CA -0.430 61.744 62.100 0.124 0.000 1.003 98 T CB 1.610 70.541 68.868 0.106 0.000 1.084 98 T HN -0.263 nan 8.240 nan 0.000 0.483 99 R N 2.446 122.977 120.500 0.051 0.000 2.280 99 R HA 0.306 4.646 4.340 -0.000 0.000 0.195 99 R C 0.644 176.961 176.300 0.028 0.000 0.935 99 R CA 0.016 56.136 56.100 0.032 0.000 1.033 99 R CB -0.841 29.473 30.300 0.022 0.000 0.964 99 R HN 0.540 nan 8.270 nan 0.000 0.489 100 L N 3.579 124.823 121.223 0.036 0.000 2.473 100 L HA 0.146 4.486 4.340 -0.000 0.000 0.268 100 L C -1.700 175.195 176.870 0.040 0.000 1.215 100 L CA -1.614 53.248 54.840 0.037 0.000 0.823 100 L CB 0.004 42.088 42.059 0.042 0.000 1.099 100 L HN -0.136 nan 8.230 nan 0.000 0.483 101 P HA 0.124 nan 4.420 nan 0.000 0.276 101 P C -0.969 176.360 177.300 0.047 0.000 1.235 101 P CA -0.154 62.968 63.100 0.036 0.000 0.772 101 P CB 1.302 33.020 31.700 0.031 0.000 0.871 102 V N 5.121 125.063 119.914 0.046 0.000 2.417 102 V HA 0.322 4.442 4.120 -0.000 0.000 0.291 102 V C 0.453 176.572 176.094 0.042 0.000 1.024 102 V CA -0.667 61.666 62.300 0.056 0.000 0.861 102 V CB 1.477 33.340 31.823 0.067 0.000 0.985 102 V HN 0.387 nan 8.190 nan 0.000 0.436 103 L N 4.346 125.593 121.223 0.040 0.000 2.307 103 L HA 0.789 5.129 4.340 -0.000 0.000 0.284 103 L C 0.660 177.547 176.870 0.029 0.000 1.023 103 L CA -0.352 54.504 54.840 0.027 0.000 0.810 103 L CB 1.678 43.748 42.059 0.018 0.000 1.231 103 L HN 0.741 nan 8.230 nan 0.000 0.423 104 G N 2.216 111.029 108.800 0.023 0.000 2.415 104 G HA2 0.579 4.539 3.960 -0.000 0.000 0.327 104 G HA3 0.579 4.539 3.960 -0.000 0.000 0.327 104 G C -1.009 173.900 174.900 0.016 0.000 1.182 104 G CA -0.351 44.763 45.100 0.024 0.000 0.924 104 G HN 0.291 nan 8.290 nan 0.000 0.470 105 V N 4.002 123.925 119.914 0.015 0.000 2.334 105 V HA 0.310 4.430 4.120 -0.000 0.000 0.281 105 V C -2.191 173.909 176.094 0.011 0.000 1.016 105 V CA -1.644 60.661 62.300 0.008 0.000 0.832 105 V CB 2.047 33.873 31.823 0.005 0.000 0.999 105 V HN 0.570 nan 8.190 nan 0.000 0.439 106 P HA 0.194 nan 4.420 nan 0.000 0.280 106 P C -0.351 176.954 177.300 0.007 0.000 1.300 106 P CA -0.030 63.077 63.100 0.012 0.000 0.785 106 P CB 0.738 32.445 31.700 0.011 0.000 0.874 107 V N 3.974 123.894 119.914 0.010 0.000 2.530 107 V HA 0.056 4.176 4.120 -0.000 0.000 0.282 107 V C 0.994 177.093 176.094 0.008 0.000 1.048 107 V CA -0.343 61.963 62.300 0.009 0.000 0.997 107 V CB 0.461 32.292 31.823 0.013 0.000 0.987 107 V HN 0.547 nan 8.190 nan 0.000 0.477 108 E N 3.190 123.393 120.200 0.005 0.000 2.415 108 E HA 0.126 4.476 4.350 -0.000 0.000 0.263 108 E C 0.151 176.756 176.600 0.009 0.000 0.995 108 E CA -0.197 56.206 56.400 0.005 0.000 0.915 108 E CB 0.585 30.285 29.700 0.001 0.000 0.951 108 E HN 0.871 nan 8.360 nan 0.000 0.449 109 S N 3.813 119.518 115.700 0.009 0.000 2.651 109 S HA 0.266 4.736 4.470 -0.000 0.000 0.291 109 S C 0.924 175.530 174.600 0.009 0.000 1.141 109 S CA -0.886 57.321 58.200 0.010 0.000 1.027 109 S CB 2.115 65.322 63.200 0.011 0.000 1.043 109 S HN 0.749 nan 8.310 nan 0.000 0.530 110 R N 1.031 121.537 120.500 0.010 0.000 2.096 110 R HA -0.134 4.206 4.340 -0.000 0.000 0.229 110 R C 2.213 178.518 176.300 0.007 0.000 1.134 110 R CA 1.845 57.950 56.100 0.009 0.000 0.917 110 R CB -1.180 29.125 30.300 0.009 0.000 0.832 110 R HN 0.839 nan 8.270 nan 0.000 0.430 111 A N 1.063 123.888 122.820 0.008 0.000 1.841 111 A HA -0.042 4.278 4.320 -0.000 0.000 0.214 111 A C 2.110 179.698 177.584 0.007 0.000 1.195 111 A CA 1.230 53.272 52.037 0.007 0.000 0.611 111 A CB -0.463 18.542 19.000 0.007 0.000 0.835 111 A HN 0.410 nan 8.150 nan 0.000 0.443 112 L N -0.839 120.389 121.223 0.008 0.000 2.629 112 L HA 0.064 4.404 4.340 -0.000 0.000 0.230 112 L C -0.014 176.860 176.870 0.008 0.000 1.151 112 L CA -0.118 54.727 54.840 0.009 0.000 0.924 112 L CB -0.107 41.958 42.059 0.011 0.000 1.137 112 L HN 0.258 nan 8.230 nan 0.000 0.457 113 K N 0.451 120.855 120.400 0.007 0.000 3.016 113 K HA -0.251 4.069 4.320 -0.000 0.000 0.262 113 K C 1.090 177.693 176.600 0.005 0.000 1.043 113 K CA 0.779 57.069 56.287 0.005 0.000 0.761 113 K CB -2.301 30.200 32.500 0.003 0.000 1.230 113 K HN 0.668 nan 8.250 nan 0.000 0.485 114 G N -0.592 108.213 108.800 0.008 0.000 2.176 114 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.253 114 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.253 114 G C 0.905 175.812 174.900 0.012 0.000 0.979 114 G CA 0.483 45.588 45.100 0.009 0.000 0.641 114 G HN 0.221 nan 8.290 nan 0.000 0.530 115 M N 1.297 120.904 119.600 0.011 0.000 2.175 115 M HA 0.013 4.493 4.480 -0.000 0.000 0.264 115 M C 2.326 178.637 176.300 0.019 0.000 1.063 115 M CA 2.332 57.640 55.300 0.013 0.000 1.119 115 M CB -0.912 31.694 32.600 0.011 0.000 1.377 115 M HN 0.538 nan 8.290 nan 0.000 0.415 116 D N -0.768 119.645 120.400 0.022 0.000 2.144 116 D HA -0.072 4.568 4.640 -0.000 0.000 0.200 116 D C 1.763 178.086 176.300 0.039 0.000 0.978 116 D CA 1.339 55.358 54.000 0.031 0.000 0.833 116 D CB -0.797 40.021 40.800 0.030 0.000 0.961 116 D HN 0.173 nan 8.370 nan 0.000 0.470 117 S N 0.323 116.041 115.700 0.031 0.000 2.356 117 S HA -0.105 4.365 4.470 -0.000 0.000 0.223 117 S C 1.769 176.390 174.600 0.034 0.000 1.032 117 S CA 0.830 59.050 58.200 0.033 0.000 1.005 117 S CB -0.477 62.736 63.200 0.021 0.000 0.867 117 S HN 0.250 nan 8.310 nan 0.000 0.449 118 L N 2.095 123.333 121.223 0.025 0.000 1.976 118 L HA -0.011 4.329 4.340 -0.000 0.000 0.209 118 L C 2.029 178.915 176.870 0.025 0.000 1.071 118 L CA 1.704 56.557 54.840 0.021 0.000 0.746 118 L CB -0.796 41.272 42.059 0.014 0.000 0.890 118 L HN 0.276 nan 8.230 nan 0.000 0.432 119 L N -1.041 120.198 121.223 0.027 0.000 2.083 119 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 119 L C 2.421 179.313 176.870 0.037 0.000 1.083 119 L CA 1.319 56.175 54.840 0.027 0.000 0.752 119 L CB -0.750 41.324 42.059 0.025 0.000 0.899 119 L HN 0.254 nan 8.230 nan 0.000 0.433 120 S N -0.251 115.484 115.700 0.059 0.000 2.442 120 S HA -0.038 4.432 4.470 -0.000 0.000 0.236 120 S C 1.839 176.486 174.600 0.079 0.000 1.007 120 S CA 1.040 59.297 58.200 0.094 0.000 0.965 120 S CB -0.048 63.245 63.200 0.156 0.000 0.773 120 S HN 0.327 nan 8.310 nan 0.000 0.504 121 I N -0.734 119.869 120.570 0.055 0.000 2.899 121 I HA 0.060 4.230 4.170 -0.000 0.000 0.257 121 I C 2.166 178.297 176.117 0.024 0.000 1.115 121 I CA 0.352 61.677 61.300 0.042 0.000 1.451 121 I CB -0.290 37.733 38.000 0.038 0.000 1.251 121 I HN 0.103 nan 8.210 nan 0.000 0.456 122 V N 0.969 120.895 119.914 0.019 0.000 2.515 122 V HA -0.162 3.958 4.120 -0.000 0.000 0.250 122 V C 1.684 177.781 176.094 0.005 0.000 1.058 122 V CA 1.520 63.827 62.300 0.011 0.000 1.064 122 V CB -0.364 31.464 31.823 0.010 0.000 0.675 122 V HN 0.401 nan 8.190 nan 0.000 0.461 123 Q N 0.389 120.193 119.800 0.006 0.000 2.283 123 Q HA 0.138 4.478 4.340 -0.000 0.000 0.223 123 Q C 0.175 176.169 176.000 -0.010 0.000 0.918 123 Q CA 0.086 55.888 55.803 -0.001 0.000 0.952 123 Q CB -0.328 28.410 28.738 0.001 0.000 1.030 123 Q HN 0.480 nan 8.270 nan 0.000 0.452 124 M N 1.552 121.145 119.600 -0.011 0.000 2.252 124 M HA 0.133 4.613 4.480 -0.000 0.000 0.348 124 M C -1.825 174.461 176.300 -0.023 0.000 1.334 124 M CA -1.509 53.778 55.300 -0.021 0.000 1.071 124 M CB -0.544 32.045 32.600 -0.018 0.000 1.763 124 M HN -0.068 nan 8.290 nan 0.000 0.452 125 P HA 0.154 nan 4.420 nan 0.000 0.270 125 P C 0.196 177.480 177.300 -0.027 0.000 1.223 125 P CA -0.212 62.871 63.100 -0.028 0.000 0.785 125 P CB 0.417 32.096 31.700 -0.035 0.000 0.923 126 G N 0.323 109.110 108.800 -0.022 0.000 2.265 126 G HA2 0.330 4.290 3.960 -0.000 0.000 0.240 126 G HA3 0.330 4.290 3.960 -0.000 0.000 0.240 126 G C 0.913 175.799 174.900 -0.024 0.000 1.270 126 G CA 0.342 45.430 45.100 -0.020 0.000 0.901 126 G HN 0.849 nan 8.290 nan 0.000 0.507 127 G N -0.067 108.719 108.800 -0.023 0.000 2.481 127 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.200 127 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.200 127 G C 0.013 174.895 174.900 -0.029 0.000 1.012 127 G CA 0.172 45.257 45.100 -0.026 0.000 0.676 127 G HN 1.553 nan 8.290 nan 0.000 0.488 128 V N 2.954 122.849 119.914 -0.031 0.000 2.439 128 V HA 0.499 4.619 4.120 -0.000 0.000 0.277 128 V C -2.370 173.711 176.094 -0.021 0.000 1.008 128 V CA -1.193 61.087 62.300 -0.032 0.000 0.846 128 V CB 1.824 33.615 31.823 -0.054 0.000 1.031 128 V HN 0.218 nan 8.190 nan 0.000 0.441 129 P HA 0.566 nan 4.420 nan 0.000 0.279 129 P C -1.003 176.300 177.300 0.005 0.000 1.252 129 P CA -0.492 62.605 63.100 -0.004 0.000 0.811 129 P CB 1.512 33.211 31.700 -0.001 0.000 1.035 130 V N 1.103 121.021 119.914 0.007 0.000 2.577 130 V HA 0.424 4.544 4.120 -0.000 0.000 0.294 130 V C 0.353 176.454 176.094 0.012 0.000 1.052 130 V CA -0.694 61.615 62.300 0.015 0.000 0.891 130 V CB 1.742 33.576 31.823 0.017 0.000 1.017 130 V HN 0.771 nan 8.190 nan 0.000 0.436 131 G N 2.990 111.798 108.800 0.014 0.000 2.389 131 G HA2 0.426 4.385 3.960 -0.000 0.000 0.287 131 G HA3 0.426 4.385 3.960 -0.000 0.000 0.287 131 G C 0.157 175.063 174.900 0.010 0.000 1.126 131 G CA 0.096 45.202 45.100 0.010 0.000 1.073 131 G HN 0.581 nan 8.290 nan 0.000 0.429 132 T N 3.795 118.354 114.554 0.008 0.000 2.882 132 T HA 0.495 4.845 4.350 -0.000 0.000 0.287 132 T C 0.309 175.011 174.700 0.004 0.000 0.992 132 T CA -0.544 61.561 62.100 0.008 0.000 1.076 132 T CB 1.569 70.442 68.868 0.009 0.000 0.961 132 T HN 0.098 nan 8.240 nan 0.000 0.490 133 L N 1.316 122.540 121.223 0.001 0.000 2.299 133 L HA 0.739 5.079 4.340 -0.000 0.000 0.268 133 L C 0.927 177.794 176.870 -0.004 0.000 1.012 133 L CA -1.147 53.691 54.840 -0.004 0.000 0.816 133 L CB 0.623 42.676 42.059 -0.009 0.000 1.355 133 L HN 0.771 nan 8.230 nan 0.000 0.457 134 A N 0.379 123.193 122.820 -0.009 0.000 2.448 134 A HA 0.277 4.597 4.320 -0.000 0.000 0.239 134 A C 0.270 177.846 177.584 -0.012 0.000 1.080 134 A CA -0.186 51.845 52.037 -0.010 0.000 0.779 134 A CB -0.274 18.717 19.000 -0.015 0.000 1.026 134 A HN 0.550 nan 8.150 nan 0.000 0.499 135 I N 1.600 122.164 120.570 -0.011 0.000 2.683 135 I HA 0.364 4.534 4.170 -0.000 0.000 0.286 135 I C 1.299 177.404 176.117 -0.020 0.000 1.175 135 I CA 1.661 62.956 61.300 -0.010 0.000 1.429 135 I CB -0.374 37.622 38.000 -0.006 0.000 1.371 135 I HN 1.175 nan 8.210 nan 0.000 0.569 136 G N 4.178 112.966 108.800 -0.019 0.000 2.632 136 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.224 136 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.224 136 G C 0.707 175.575 174.900 -0.054 0.000 1.341 136 G CA 0.040 45.121 45.100 -0.031 0.000 0.880 136 G HN 0.914 nan 8.290 nan 0.000 0.566 137 A N -0.959 121.800 122.820 -0.102 0.000 1.927 137 A HA -0.012 4.308 4.320 -0.000 0.000 0.220 137 A C 2.828 180.284 177.584 -0.214 0.000 1.185 137 A CA 3.497 55.391 52.037 -0.239 0.000 0.639 137 A CB -0.993 17.696 19.000 -0.518 0.000 0.820 137 A HN 1.658 nan 8.150 nan 0.000 0.451 138 S N -0.678 114.932 115.700 -0.149 0.000 2.383 138 S HA -0.074 4.396 4.470 -0.000 0.000 0.229 138 S C 2.031 176.594 174.600 -0.060 0.000 1.030 138 S CA 1.170 59.313 58.200 -0.095 0.000 1.002 138 S CB -0.631 62.532 63.200 -0.063 0.000 0.829 138 S HN 0.814 nan 8.310 nan 0.000 0.467 139 G N 1.126 109.896 108.800 -0.050 0.000 2.408 139 G HA2 0.010 3.970 3.960 -0.000 0.000 0.217 139 G HA3 0.010 3.970 3.960 -0.000 0.000 0.217 139 G C 1.550 176.432 174.900 -0.030 0.000 1.150 139 G CA 0.804 45.886 45.100 -0.031 0.000 0.776 139 G HN 0.565 nan 8.290 nan 0.000 0.542 140 A N 0.787 123.589 122.820 -0.030 0.000 1.877 140 A HA -0.016 4.304 4.320 -0.000 0.000 0.216 140 A C 2.204 179.773 177.584 -0.025 0.000 1.186 140 A CA 2.135 54.162 52.037 -0.016 0.000 0.620 140 A CB -0.432 18.576 19.000 0.013 0.000 0.822 140 A HN 0.395 nan 8.150 nan 0.000 0.443 141 K N -0.548 119.835 120.400 -0.028 0.000 2.026 141 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 141 K C 1.624 178.182 176.600 -0.070 0.000 1.048 141 K CA 1.591 57.855 56.287 -0.038 0.000 0.929 141 K CB -0.211 32.274 32.500 -0.024 0.000 0.713 141 K HN 0.385 nan 8.250 nan 0.000 0.439 142 N N 0.657 119.325 118.700 -0.052 0.000 2.309 142 N HA -0.104 4.636 4.740 -0.000 0.000 0.182 142 N C 1.491 176.965 175.510 -0.060 0.000 1.018 142 N CA 1.119 54.136 53.050 -0.055 0.000 0.876 142 N CB -0.213 38.257 38.487 -0.028 0.000 0.972 142 N HN 0.314 nan 8.380 nan 0.000 0.434 143 A N 0.742 123.532 122.820 -0.050 0.000 1.930 143 A HA 0.065 4.385 4.320 -0.000 0.000 0.217 143 A C 2.330 179.875 177.584 -0.066 0.000 1.175 143 A CA 1.705 53.717 52.037 -0.042 0.000 0.627 143 A CB -0.665 18.319 19.000 -0.026 0.000 0.815 143 A HN 0.289 nan 8.150 nan 0.000 0.443 144 A N -0.337 122.426 122.820 -0.095 0.000 1.898 144 A HA 0.020 4.340 4.320 -0.000 0.000 0.216 144 A C 2.152 179.635 177.584 -0.169 0.000 1.181 144 A CA 1.375 53.330 52.037 -0.137 0.000 0.620 144 A CB -0.552 18.349 19.000 -0.165 0.000 0.819 144 A HN 0.450 nan 8.150 nan 0.000 0.442 145 L N -1.054 120.051 121.223 -0.196 0.000 2.093 145 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 145 L C 2.516 179.300 176.870 -0.142 0.000 1.085 145 L CA 0.943 55.638 54.840 -0.242 0.000 0.755 145 L CB -0.379 41.516 42.059 -0.273 0.000 0.904 145 L HN 0.455 nan 8.230 nan 0.000 0.435 146 L N -0.013 121.157 121.223 -0.090 0.000 2.056 146 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 146 L C 2.605 179.454 176.870 -0.035 0.000 1.078 146 L CA 1.950 56.762 54.840 -0.047 0.000 0.749 146 L CB -0.757 41.285 42.059 -0.027 0.000 0.901 146 L HN 0.130 nan 8.230 nan 0.000 0.433 147 A N -0.441 122.352 122.820 -0.045 0.000 1.933 147 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 147 A C 2.451 180.012 177.584 -0.038 0.000 1.175 147 A CA 1.826 53.847 52.037 -0.027 0.000 0.628 147 A CB -1.118 17.860 19.000 -0.037 0.000 0.814 147 A HN 0.565 nan 8.150 nan 0.000 0.444 148 A N 0.375 123.145 122.820 -0.084 0.000 1.877 148 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 148 A C 2.509 180.059 177.584 -0.057 0.000 1.186 148 A CA 2.354 54.333 52.037 -0.098 0.000 0.620 148 A CB -1.032 17.869 19.000 -0.167 0.000 0.822 148 A HN 1.042 nan 8.150 nan 0.000 0.443 149 S N -0.191 115.483 115.700 -0.043 0.000 2.423 149 S HA -0.071 4.399 4.470 -0.000 0.000 0.231 149 S C 1.827 176.455 174.600 0.047 0.000 1.014 149 S CA 1.303 59.501 58.200 -0.002 0.000 0.965 149 S CB -0.657 62.541 63.200 -0.004 0.000 0.785 149 S HN 0.484 nan 8.310 nan 0.000 0.495 150 I N 1.151 121.758 120.570 0.061 0.000 2.193 150 I HA -0.081 4.089 4.170 -0.000 0.000 0.240 150 I C 2.375 178.676 176.117 0.307 0.000 1.084 150 I CA 1.093 62.477 61.300 0.141 0.000 1.365 150 I CB -0.337 37.730 38.000 0.111 0.000 1.064 150 I HN 0.268 nan 8.210 nan 0.000 0.410 151 L N 0.625 121.922 121.223 0.124 0.000 2.131 151 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 151 L C 2.729 179.434 176.870 -0.274 0.000 1.092 151 L CA 1.088 55.818 54.840 -0.183 0.000 0.759 151 L CB -0.683 41.250 42.059 -0.210 0.000 0.903 151 L HN 0.234 nan 8.230 nan 0.000 0.435 152 A N 0.020 122.814 122.820 -0.044 0.000 2.070 152 A HA -0.117 4.203 4.320 -0.000 0.000 0.220 152 A C 2.206 179.848 177.584 0.096 0.000 1.159 152 A CA 1.033 53.062 52.037 -0.013 0.000 0.656 152 A CB -0.597 18.406 19.000 0.005 0.000 0.800 152 A HN 0.402 nan 8.150 nan 0.000 0.453 153 L N -1.583 119.802 121.223 0.269 0.000 2.265 153 L HA -0.155 4.185 4.340 -0.000 0.000 0.215 153 L C 1.458 178.576 176.870 0.414 0.000 1.117 153 L CA 1.242 56.268 54.840 0.311 0.000 0.782 153 L CB -0.455 41.744 42.059 0.234 0.000 0.914 153 L HN 0.841 nan 8.230 nan 0.000 0.441 154 Y N -3.957 116.344 120.300 0.002 0.000 2.768 154 Y HA 0.421 4.971 4.550 -0.000 0.000 0.249 154 Y C 0.213 176.115 175.900 0.004 0.000 1.146 154 Y CA -0.937 57.165 58.100 0.003 0.000 1.171 154 Y CB 0.052 38.513 38.460 0.002 0.000 1.249 154 Y HN -0.047 nan 8.280 nan 0.000 0.567 155 N N 2.225 120.889 118.700 -0.060 0.000 2.675 155 N HA 0.279 5.019 4.740 -0.000 0.000 0.254 155 N C -2.640 172.847 175.510 -0.039 0.000 1.224 155 N CA -2.059 50.929 53.050 -0.102 0.000 0.777 155 N CB 1.795 40.153 38.487 -0.215 0.000 1.256 155 N HN -0.055 nan 8.380 nan 0.000 0.531 156 P HA -0.137 nan 4.420 nan 0.000 0.216 156 P C 1.100 178.400 177.300 0.000 0.000 1.154 156 P CA 1.633 64.738 63.100 0.007 0.000 0.865 156 P CB 0.385 32.093 31.700 0.014 0.000 0.789 157 A N -0.735 122.080 122.820 -0.008 0.000 1.883 157 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 157 A C 2.151 179.730 177.584 -0.008 0.000 1.186 157 A CA 1.727 53.761 52.037 -0.006 0.000 0.624 157 A CB -1.680 17.314 19.000 -0.010 0.000 0.822 157 A HN 0.183 nan 8.150 nan 0.000 0.444 158 L N -0.208 120.998 121.223 -0.028 0.000 2.046 158 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 158 L C 2.634 179.494 176.870 -0.016 0.000 1.077 158 L CA 2.189 57.009 54.840 -0.034 0.000 0.747 158 L CB -0.935 41.081 42.059 -0.073 0.000 0.896 158 L HN 0.347 nan 8.230 nan 0.000 0.432 159 A N -0.350 122.464 122.820 -0.010 0.000 1.940 159 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 159 A C 2.453 180.052 177.584 0.025 0.000 1.176 159 A CA 2.012 54.056 52.037 0.011 0.000 0.631 159 A CB -1.160 17.852 19.000 0.021 0.000 0.814 159 A HN 0.606 nan 8.150 nan 0.000 0.446 160 A N -0.411 122.423 122.820 0.023 0.000 1.898 160 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 160 A C 2.246 179.858 177.584 0.047 0.000 1.181 160 A CA 1.337 53.393 52.037 0.032 0.000 0.620 160 A CB -0.419 18.596 19.000 0.025 0.000 0.819 160 A HN 0.546 nan 8.150 nan 0.000 0.442 161 R N -1.178 119.348 120.500 0.044 0.000 2.092 161 R HA -0.072 4.268 4.340 -0.000 0.000 0.231 161 R C 2.064 178.430 176.300 0.110 0.000 1.119 161 R CA 1.322 57.463 56.100 0.069 0.000 0.970 161 R CB -0.518 29.810 30.300 0.046 0.000 0.864 161 R HN 0.478 nan 8.270 nan 0.000 0.440 162 L N 1.498 122.763 121.223 0.070 0.000 2.056 162 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 162 L C 2.262 179.226 176.870 0.156 0.000 1.078 162 L CA 1.903 56.794 54.840 0.086 0.000 0.749 162 L CB -0.477 41.591 42.059 0.014 0.000 0.901 162 L HN 0.026 nan 8.230 nan 0.000 0.433 163 E N -0.783 119.481 120.200 0.105 0.000 2.058 163 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 163 E C 1.980 178.646 176.600 0.110 0.000 0.997 163 E CA 2.251 58.709 56.400 0.096 0.000 0.801 163 E CB -0.589 29.148 29.700 0.062 0.000 0.746 163 E HN 0.500 nan 8.360 nan 0.000 0.450 164 T N -0.415 114.205 114.554 0.110 0.000 2.788 164 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 164 T C 1.227 175.998 174.700 0.117 0.000 1.044 164 T CA 1.302 63.456 62.100 0.091 0.000 1.139 164 T CB -0.605 68.312 68.868 0.081 0.000 0.867 164 T HN 0.430 nan 8.240 nan 0.000 0.454 165 W N 2.159 123.459 121.300 0.000 0.000 2.355 165 W HA -0.092 4.568 4.660 -0.000 0.000 0.309 165 W C 2.365 178.883 176.519 -0.001 0.000 1.206 165 W CA 0.788 58.133 57.345 -0.001 0.000 1.284 165 W CB 0.039 29.498 29.460 -0.001 0.000 1.145 165 W HN -0.075 nan 8.180 nan 0.000 0.502 166 R N 0.226 120.955 120.500 0.382 0.000 2.075 166 R HA -0.093 4.247 4.340 -0.000 0.000 0.232 166 R C 2.211 178.531 176.300 0.033 0.000 1.126 166 R CA 1.544 57.790 56.100 0.243 0.000 0.963 166 R CB -1.627 28.812 30.300 0.231 0.000 0.858 166 R HN 0.330 nan 8.270 nan 0.000 0.435 167 A N 1.156 123.992 122.820 0.028 0.000 1.902 167 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 167 A C 2.193 179.734 177.584 -0.072 0.000 1.181 167 A CA 1.112 53.141 52.037 -0.013 0.000 0.623 167 A CB -0.488 18.514 19.000 0.004 0.000 0.818 167 A HN 0.214 nan 8.150 nan 0.000 0.443 168 L N -0.187 120.961 121.223 -0.126 0.000 2.056 168 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 168 L C 2.549 179.270 176.870 -0.248 0.000 1.078 168 L CA 2.586 57.315 54.840 -0.186 0.000 0.749 168 L CB -0.744 41.172 42.059 -0.238 0.000 0.901 168 L HN 0.621 nan 8.230 nan 0.000 0.433 169 Q N -1.255 118.325 119.800 -0.366 0.000 2.061 169 Q HA -0.239 4.101 4.340 -0.000 0.000 0.204 169 Q C 1.912 177.805 176.000 -0.178 0.000 0.984 169 Q CA 2.686 58.273 55.803 -0.361 0.000 0.846 169 Q CB -0.192 28.283 28.738 -0.439 0.000 0.902 169 Q HN 0.553 nan 8.270 nan 0.000 0.421 170 T N 0.451 114.935 114.554 -0.117 0.000 2.708 170 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 170 T C 1.735 176.397 174.700 -0.065 0.000 1.037 170 T CA 1.377 63.437 62.100 -0.066 0.000 1.146 170 T CB -0.402 68.445 68.868 -0.035 0.000 0.865 170 T HN 0.493 nan 8.240 nan 0.000 0.435 171 A N 0.986 123.763 122.820 -0.072 0.000 2.067 171 A HA 0.011 4.331 4.320 -0.000 0.000 0.219 171 A C 2.401 179.944 177.584 -0.067 0.000 1.158 171 A CA 1.304 53.305 52.037 -0.060 0.000 0.661 171 A CB -0.448 18.518 19.000 -0.056 0.000 0.801 171 A HN 0.424 nan 8.150 nan 0.000 0.452 172 S N -0.480 115.165 115.700 -0.092 0.000 2.562 172 S HA 0.109 4.579 4.470 -0.000 0.000 0.221 172 S C 0.512 175.070 174.600 -0.071 0.000 0.975 172 S CA -0.043 58.103 58.200 -0.089 0.000 0.918 172 S CB -0.159 62.966 63.200 -0.126 0.000 0.772 172 S HN 0.253 nan 8.310 nan 0.000 0.531 173 V N 5.388 125.264 119.914 -0.063 0.000 2.470 173 V HA 0.160 4.280 4.120 -0.000 0.000 0.276 173 V C -1.538 174.534 176.094 -0.036 0.000 1.040 173 V CA -1.770 60.501 62.300 -0.047 0.000 1.008 173 V CB -0.008 31.790 31.823 -0.040 0.000 0.990 173 V HN 0.282 nan 8.190 nan 0.000 0.477 174 P HA 0.159 nan 4.420 nan 0.000 0.269 174 P C 0.284 177.572 177.300 -0.021 0.000 1.215 174 P CA -0.314 62.771 63.100 -0.025 0.000 0.780 174 P CB 0.955 32.641 31.700 -0.023 0.000 0.898 175 N N -0.521 118.168 118.700 -0.018 0.000 2.416 175 N HA -0.009 4.731 4.740 -0.000 0.000 0.177 175 N C 0.502 176.004 175.510 -0.013 0.000 1.036 175 N CA 0.625 53.666 53.050 -0.015 0.000 0.901 175 N CB 0.210 38.689 38.487 -0.013 0.000 0.976 175 N HN 0.590 nan 8.380 nan 0.000 0.444 176 S N 0.289 115.982 115.700 -0.012 0.000 2.556 176 S HA 0.585 5.055 4.470 -0.000 0.000 0.271 176 S C -2.921 171.672 174.600 -0.011 0.000 1.135 176 S CA -1.116 57.078 58.200 -0.011 0.000 0.858 176 S CB 2.379 65.573 63.200 -0.009 0.000 1.114 176 S HN -0.089 nan 8.310 nan 0.000 0.468 177 P HA 0.434 nan 4.420 nan 0.000 0.276 177 P C -0.783 176.511 177.300 -0.009 0.000 1.244 177 P CA -0.616 62.478 63.100 -0.010 0.000 0.801 177 P CB 0.490 32.184 31.700 -0.009 0.000 1.006 178 I N 2.012 122.576 120.570 -0.009 0.000 2.293 178 I HA -0.005 4.165 4.170 -0.000 0.000 0.299 178 I C 1.492 177.605 176.117 -0.007 0.000 1.153 178 I CA -0.074 61.221 61.300 -0.008 0.000 1.302 178 I CB 0.074 38.069 38.000 -0.008 0.000 1.460 178 I HN 0.425 nan 8.210 nan 0.000 0.552 179 T N 1.975 116.525 114.554 -0.006 0.000 3.584 179 T HA 0.051 4.401 4.350 -0.000 0.000 0.252 179 T C 0.534 175.231 174.700 -0.005 0.000 1.103 179 T CA -0.198 61.899 62.100 -0.005 0.000 0.977 179 T CB -0.424 68.441 68.868 -0.005 0.000 1.044 179 T HN 0.772 nan 8.240 nan 0.000 0.589 180 E N 0.000 120.197 120.200 -0.005 0.000 2.725 180 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 180 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 180 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 180 E HN 0.000 nan 8.360 nan 0.000 0.440