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 2vvr_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKKIAFGCDH VGFILKHEIV AHLVERGVEV IDKGTWSSER TDYPHYASQV DATA SEQUENCE ALAVAGGEVD GGILICGTGV GISIAANKFA GIRAVVCSEP YSAQLSRQNN DATA SEQUENCE DTNVLAFGSR VVGLELAKMI VDAWLGAQYE GGRHQQRVEA ITAIEQ 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 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.266 55.300 -0.056 0.000 0.988 1 M CB 0.000 32.526 32.600 -0.124 0.000 1.302 2 K N 1.177 121.579 120.400 0.002 0.000 2.242 2 K HA 0.200 4.520 4.320 0.000 0.000 0.200 2 K C 0.577 177.194 176.600 0.029 0.000 1.050 2 K CA 0.796 57.090 56.287 0.012 0.000 0.981 2 K CB 0.870 33.373 32.500 0.005 0.000 0.795 2 K HN 0.644 nan 8.250 nan 0.000 0.477 3 K N 0.481 120.905 120.400 0.039 0.000 2.422 3 K HA 0.469 4.789 4.320 0.000 0.000 0.251 3 K C -0.832 175.815 176.600 0.078 0.000 0.933 3 K CA -0.706 55.614 56.287 0.055 0.000 0.798 3 K CB 2.090 34.617 32.500 0.044 0.000 1.238 3 K HN -0.299 nan 8.250 nan 0.000 0.428 4 I N 1.700 122.330 120.570 0.100 0.000 2.533 4 I HA 0.332 4.502 4.170 0.000 0.000 0.290 4 I C -0.522 175.670 176.117 0.124 0.000 1.056 4 I CA -0.815 60.566 61.300 0.134 0.000 1.057 4 I CB 1.734 39.846 38.000 0.186 0.000 1.240 4 I HN 0.966 nan 8.210 nan 0.000 0.423 5 A N 6.445 129.325 122.820 0.101 0.000 2.320 5 A HA 0.548 4.868 4.320 0.000 0.000 0.287 5 A C -0.963 176.680 177.584 0.098 0.000 1.181 5 A CA -0.208 51.881 52.037 0.088 0.000 0.831 5 A CB 0.187 19.205 19.000 0.029 0.000 1.102 5 A HN 0.514 nan 8.150 nan 0.000 0.513 6 F N 2.650 122.590 119.950 -0.018 0.000 2.443 6 F HA 0.690 5.217 4.527 0.000 0.000 0.335 6 F C 0.424 176.170 175.800 -0.090 0.000 1.104 6 F CA 0.003 57.968 58.000 -0.057 0.000 1.013 6 F CB 1.714 40.687 39.000 -0.046 0.000 1.136 6 F HN 0.692 nan 8.300 nan 0.000 0.470 7 G N 2.911 111.163 108.800 -0.914 0.000 2.696 7 G HA2 0.613 4.573 3.960 0.000 0.000 0.295 7 G HA3 0.613 4.573 3.960 0.000 0.000 0.295 7 G C -1.930 172.453 174.900 -0.862 0.000 1.398 7 G CA -0.554 44.170 45.100 -0.626 0.000 0.920 7 G HN 1.230 nan 8.290 nan 0.000 0.492 8 C N 0.875 119.822 119.300 -0.588 0.000 3.285 8 C HA 0.876 5.336 4.460 0.000 0.000 0.325 8 C C -0.492 174.163 174.990 -0.558 0.000 1.304 8 C CA -0.834 57.899 59.018 -0.475 0.000 1.319 8 C CB 1.468 29.038 27.740 -0.283 0.000 1.640 8 C HN 0.973 nan 8.230 nan 0.000 0.477 9 D N 0.380 120.591 120.400 -0.315 0.000 2.511 9 D HA 0.228 4.868 4.640 0.000 0.000 0.276 9 D C 1.407 177.625 176.300 -0.137 0.000 1.220 9 D CA 0.220 54.089 54.000 -0.219 0.000 1.077 9 D CB -0.034 40.782 40.800 0.027 0.000 1.126 9 D HN 0.863 nan 8.370 nan 0.000 0.583 10 H N -1.253 117.770 119.070 -0.078 0.000 2.421 10 H HA -0.050 4.506 4.556 0.000 0.000 0.298 10 H C 1.719 177.080 175.328 0.054 0.000 1.087 10 H CA 1.272 57.299 56.048 -0.035 0.000 1.330 10 H CB -0.838 28.905 29.762 -0.032 0.000 1.388 10 H HN 0.176 nan 8.280 nan 0.000 0.526 11 V N 1.232 120.900 119.914 -0.410 0.000 2.446 11 V HA -0.020 4.100 4.120 0.000 0.000 0.244 11 V C 3.035 179.063 176.094 -0.110 0.000 1.039 11 V CA 1.370 63.532 62.300 -0.231 0.000 1.045 11 V CB -0.944 30.691 31.823 -0.315 0.000 0.681 11 V HN 0.615 nan 8.190 nan 0.000 0.459 12 G N -0.626 108.090 108.800 -0.140 0.000 2.450 12 G HA2 -0.327 3.633 3.960 0.000 0.000 0.220 12 G HA3 -0.327 3.633 3.960 0.000 0.000 0.220 12 G C 1.574 176.459 174.900 -0.026 0.000 1.130 12 G CA 0.864 45.899 45.100 -0.108 0.000 0.760 12 G HN 0.498 nan 8.290 nan 0.000 0.557 13 F N 2.253 122.119 119.950 -0.140 0.000 2.236 13 F HA -0.185 4.342 4.527 0.000 0.000 0.302 13 F C 2.470 178.191 175.800 -0.132 0.000 1.073 13 F CA 1.544 59.464 58.000 -0.134 0.000 1.336 13 F CB -0.077 38.848 39.000 -0.126 0.000 1.040 13 F HN 0.282 nan 8.300 nan 0.000 0.507 14 I N -1.394 119.108 120.570 -0.114 0.000 2.530 14 I HA -0.246 3.924 4.170 0.000 0.000 0.257 14 I C 1.575 177.559 176.117 -0.221 0.000 1.179 14 I CA 1.623 62.817 61.300 -0.176 0.000 1.440 14 I CB -0.625 37.345 38.000 -0.050 0.000 1.087 14 I HN 0.186 nan 8.210 nan 0.000 0.440 15 L N 0.349 121.474 121.223 -0.164 0.000 2.585 15 L HA 0.127 4.467 4.340 0.000 0.000 0.226 15 L C 2.431 179.213 176.870 -0.147 0.000 1.113 15 L CA 0.153 54.936 54.840 -0.095 0.000 0.876 15 L CB -0.296 41.795 42.059 0.055 0.000 1.072 15 L HN 0.248 nan 8.230 nan 0.000 0.468 16 K N 0.579 120.794 120.400 -0.307 0.000 2.001 16 K HA -0.257 4.063 4.320 0.000 0.000 0.214 16 K C 1.897 178.257 176.600 -0.401 0.000 1.050 16 K CA 2.136 58.194 56.287 -0.382 0.000 0.934 16 K CB -0.173 31.991 32.500 -0.561 0.000 0.718 16 K HN 0.406 nan 8.250 nan 0.000 0.443 17 H N -0.343 118.523 119.070 -0.339 0.000 2.387 17 H HA -0.049 4.507 4.556 0.000 0.000 0.299 17 H C 2.171 177.403 175.328 -0.160 0.000 1.090 17 H CA 1.070 56.976 56.048 -0.236 0.000 1.332 17 H CB 0.228 29.875 29.762 -0.192 0.000 1.386 17 H HN 0.310 nan 8.280 nan 0.000 0.516 18 E N 0.502 120.685 120.200 -0.029 0.000 2.072 18 E HA -0.118 4.232 4.350 0.000 0.000 0.190 18 E C 2.284 178.888 176.600 0.007 0.000 0.982 18 E CA 0.475 56.868 56.400 -0.012 0.000 0.803 18 E CB 0.122 29.805 29.700 -0.029 0.000 0.755 18 E HN 0.439 nan 8.360 nan 0.000 0.453 19 I N 0.915 121.479 120.570 -0.009 0.000 2.202 19 I HA -0.195 3.975 4.170 0.000 0.000 0.242 19 I C 2.560 178.692 176.117 0.026 0.000 1.091 19 I CA 0.742 62.081 61.300 0.065 0.000 1.368 19 I CB -1.181 36.926 38.000 0.179 0.000 1.058 19 I HN -0.072 nan 8.210 nan 0.000 0.410 20 V N 1.597 121.416 119.914 -0.159 0.000 2.282 20 V HA -0.312 3.808 4.120 0.000 0.000 0.249 20 V C 2.872 178.940 176.094 -0.044 0.000 1.057 20 V CA 2.028 64.222 62.300 -0.178 0.000 1.032 20 V CB -1.230 30.422 31.823 -0.285 0.000 0.645 20 V HN 0.474 nan 8.190 nan 0.000 0.447 21 A N -0.604 122.208 122.820 -0.014 0.000 1.908 21 A HA -0.330 3.990 4.320 0.000 0.000 0.218 21 A C 2.105 179.716 177.584 0.045 0.000 1.181 21 A CA 2.451 54.496 52.037 0.013 0.000 0.627 21 A CB -0.893 18.117 19.000 0.018 0.000 0.818 21 A HN 0.773 nan 8.150 nan 0.000 0.445 22 H N -0.185 118.879 119.070 -0.011 0.000 2.353 22 H HA -0.018 4.538 4.556 0.000 0.000 0.300 22 H C 1.737 177.078 175.328 0.022 0.000 1.090 22 H CA 1.927 57.979 56.048 0.006 0.000 1.327 22 H CB -0.251 29.518 29.762 0.011 0.000 1.383 22 H HN 0.384 nan 8.280 nan 0.000 0.508 23 L N -0.748 120.481 121.223 0.010 0.000 2.017 23 L HA -0.173 4.167 4.340 0.000 0.000 0.208 23 L C 2.547 179.389 176.870 -0.047 0.000 1.073 23 L CA 1.178 56.010 54.840 -0.014 0.000 0.745 23 L CB -0.491 41.608 42.059 0.067 0.000 0.894 23 L HN 0.199 nan 8.230 nan 0.000 0.432 24 V N -0.003 119.893 119.914 -0.029 0.000 2.287 24 V HA -0.334 3.786 4.120 0.000 0.000 0.248 24 V C 2.499 178.565 176.094 -0.048 0.000 1.053 24 V CA 2.157 64.441 62.300 -0.027 0.000 1.027 24 V CB -0.608 31.205 31.823 -0.016 0.000 0.646 24 V HN 0.543 nan 8.190 nan 0.000 0.447 25 E N 0.143 120.301 120.200 -0.069 0.000 2.130 25 E HA -0.267 4.083 4.350 0.000 0.000 0.196 25 E C 2.191 178.723 176.600 -0.113 0.000 0.998 25 E CA 1.169 57.519 56.400 -0.083 0.000 0.806 25 E CB 0.002 29.651 29.700 -0.086 0.000 0.738 25 E HN 0.359 nan 8.360 nan 0.000 0.459 26 R N -0.797 119.598 120.500 -0.175 0.000 2.323 26 R HA 0.040 4.380 4.340 0.000 0.000 0.198 26 R C 1.240 177.500 176.300 -0.068 0.000 0.988 26 R CA 0.847 56.861 56.100 -0.144 0.000 1.041 26 R CB 0.042 30.227 30.300 -0.193 0.000 0.926 26 R HN 0.396 nan 8.270 nan 0.000 0.476 27 G N 0.745 109.515 108.800 -0.050 0.000 2.130 27 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 27 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 27 G C 0.080 174.975 174.900 -0.009 0.000 0.999 27 G CA 0.279 45.364 45.100 -0.024 0.000 0.686 27 G HN 0.313 nan 8.290 nan 0.000 0.515 28 V N -1.548 118.365 119.914 -0.002 0.000 2.539 28 V HA 0.801 4.921 4.120 0.000 0.000 0.292 28 V C 0.367 176.477 176.094 0.027 0.000 1.045 28 V CA -0.593 61.720 62.300 0.022 0.000 0.945 28 V CB 1.960 33.813 31.823 0.050 0.000 0.993 28 V HN 0.412 nan 8.190 nan 0.000 0.464 29 E N 3.843 124.063 120.200 0.033 0.000 2.223 29 E HA 0.401 4.751 4.350 0.000 0.000 0.282 29 E C -1.078 175.555 176.600 0.055 0.000 1.046 29 E CA -0.507 55.915 56.400 0.037 0.000 0.857 29 E CB 1.462 31.182 29.700 0.034 0.000 1.055 29 E HN 0.759 nan 8.360 nan 0.000 0.409 30 V N 6.654 126.601 119.914 0.055 0.000 2.383 30 V HA 0.200 4.320 4.120 0.000 0.000 0.275 30 V C 0.090 176.236 176.094 0.087 0.000 1.036 30 V CA -0.703 61.642 62.300 0.075 0.000 0.889 30 V CB 1.186 33.034 31.823 0.043 0.000 0.985 30 V HN 0.634 nan 8.190 nan 0.000 0.459 31 I N 4.059 124.694 120.570 0.108 0.000 2.307 31 I HA 0.297 4.467 4.170 0.000 0.000 0.289 31 I C 0.041 176.254 176.117 0.159 0.000 1.021 31 I CA -0.365 61.006 61.300 0.119 0.000 1.224 31 I CB 1.137 39.195 38.000 0.096 0.000 1.376 31 I HN 0.575 nan 8.210 nan 0.000 0.470 32 D N 7.087 127.599 120.400 0.187 0.000 2.316 32 D HA 0.145 4.785 4.640 0.000 0.000 0.245 32 D C 0.612 177.065 176.300 0.256 0.000 1.171 32 D CA -0.078 54.056 54.000 0.224 0.000 0.856 32 D CB 1.128 42.067 40.800 0.232 0.000 1.090 32 D HN 0.228 nan 8.370 nan 0.000 0.476 33 K N 2.411 122.910 120.400 0.165 0.000 2.358 33 K HA 0.324 4.644 4.320 0.000 0.000 0.197 33 K C 0.963 177.543 176.600 -0.033 0.000 1.025 33 K CA 0.007 56.386 56.287 0.154 0.000 1.104 33 K CB 0.272 32.823 32.500 0.084 0.000 0.855 33 K HN 0.724 nan 8.250 nan 0.000 0.531 34 G N 0.913 109.352 108.800 -0.601 0.000 2.757 34 G HA2 -0.256 3.704 3.960 0.000 0.000 0.638 34 G HA3 -0.256 3.704 3.960 0.000 0.000 0.638 34 G C -0.127 174.307 174.900 -0.777 0.000 1.344 34 G CA -0.248 43.918 45.100 -1.556 0.000 0.855 34 G HN 0.124 nan 8.290 nan 0.000 0.537 35 T N -1.073 112.919 114.554 -0.937 0.000 2.771 35 T HA 0.538 4.888 4.350 0.000 0.000 0.290 35 T C 0.762 175.057 174.700 -0.675 0.000 1.005 35 T CA 0.639 62.283 62.100 -0.759 0.000 0.944 35 T CB 0.396 68.945 68.868 -0.532 0.000 1.147 35 T HN 0.586 nan 8.240 nan 0.000 0.534 36 W N 0.962 122.182 121.300 -0.134 0.000 2.714 36 W HA 0.337 4.997 4.660 0.000 0.000 0.353 36 W C 0.603 176.839 176.519 -0.473 0.000 0.999 36 W CA -0.418 56.869 57.345 -0.096 0.000 1.629 36 W CB -0.271 29.213 29.460 0.041 0.000 1.106 36 W HN 0.777 nan 8.180 nan 0.000 0.545 37 S N -0.945 114.283 115.700 -0.786 0.000 2.672 37 S HA 0.218 4.688 4.470 0.000 0.000 0.271 37 S C 0.536 174.564 174.600 -0.954 0.000 1.171 37 S CA 0.003 57.661 58.200 -0.903 0.000 0.817 37 S CB 1.279 64.333 63.200 -0.242 0.000 1.150 37 S HN -0.047 nan 8.310 nan 0.000 0.478 38 S N -0.808 114.646 115.700 -0.410 0.000 2.650 38 S HA 0.156 4.626 4.470 0.000 0.000 0.219 38 S C 0.336 174.925 174.600 -0.019 0.000 0.960 38 S CA -0.054 58.106 58.200 -0.066 0.000 0.925 38 S CB -0.672 62.596 63.200 0.113 0.000 0.775 38 S HN 0.769 nan 8.310 nan 0.000 0.525 39 E N 2.304 122.449 120.200 -0.092 0.000 2.344 39 E HA 0.083 4.434 4.350 0.000 0.000 0.270 39 E C 0.218 176.707 176.600 -0.186 0.000 1.021 39 E CA -0.578 55.765 56.400 -0.095 0.000 0.887 39 E CB 0.525 30.184 29.700 -0.069 0.000 0.997 39 E HN 0.318 nan 8.360 nan 0.000 0.429 40 R N 2.706 122.998 120.500 -0.347 0.000 2.523 40 R HA -0.040 4.300 4.340 0.000 0.000 0.281 40 R C -0.574 175.511 176.300 -0.358 0.000 0.969 40 R CA 1.012 56.670 56.100 -0.737 0.000 1.093 40 R CB 0.368 30.397 30.300 -0.451 0.000 0.917 40 R HN 0.563 nan 8.270 nan 0.000 0.408 41 T N 2.113 116.521 114.554 -0.244 0.000 2.769 41 T HA 0.195 4.545 4.350 0.000 0.000 0.306 41 T C -1.860 172.999 174.700 0.264 0.000 1.400 41 T CA -0.886 61.279 62.100 0.109 0.000 1.007 41 T CB 1.334 70.344 68.868 0.238 0.000 1.392 41 T HN 0.522 nan 8.240 nan 0.000 0.500 42 D N 2.039 122.579 120.400 0.234 0.000 2.274 42 D HA 0.277 4.917 4.640 0.000 0.000 0.239 42 D C 0.845 177.276 176.300 0.217 0.000 1.104 42 D CA -0.273 53.808 54.000 0.134 0.000 0.840 42 D CB 1.023 41.802 40.800 -0.034 0.000 1.100 42 D HN 0.660 nan 8.370 nan 0.000 0.477 43 Y N 2.466 122.911 120.300 0.241 0.000 2.256 43 Y HA 0.002 4.552 4.550 0.000 0.000 0.288 43 Y C -1.145 174.864 175.900 0.182 0.000 1.155 43 Y CA 0.674 58.909 58.100 0.226 0.000 1.203 43 Y CB -1.920 36.585 38.460 0.076 0.000 0.980 43 Y HN 0.282 nan 8.280 nan 0.000 0.530 44 P HA -0.197 nan 4.420 nan 0.000 0.216 44 P C 1.118 178.410 177.300 -0.014 0.000 1.150 44 P CA 2.377 65.406 63.100 -0.120 0.000 0.837 44 P CB -0.204 31.348 31.700 -0.246 0.000 0.786 45 H N -1.269 117.699 119.070 -0.170 0.000 2.353 45 H HA -0.193 4.363 4.556 0.000 0.000 0.298 45 H C 1.553 176.668 175.328 -0.356 0.000 1.103 45 H CA 1.858 57.728 56.048 -0.297 0.000 1.293 45 H CB -0.828 28.637 29.762 -0.494 0.000 1.372 45 H HN 0.164 nan 8.280 nan 0.000 0.501 46 Y N -0.541 119.705 120.300 -0.089 0.000 2.337 46 Y HA 0.083 4.633 4.550 0.000 0.000 0.293 46 Y C 2.766 178.551 175.900 -0.192 0.000 1.123 46 Y CA 0.571 58.567 58.100 -0.174 0.000 1.201 46 Y CB -0.516 37.886 38.460 -0.097 0.000 1.011 46 Y HN 0.362 nan 8.280 nan 0.000 0.545 47 A N 0.052 122.884 122.820 0.019 0.000 1.892 47 A HA -0.248 4.072 4.320 0.000 0.000 0.218 47 A C 2.394 179.879 177.584 -0.165 0.000 1.188 47 A CA 2.390 54.412 52.037 -0.025 0.000 0.631 47 A CB -1.144 17.921 19.000 0.108 0.000 0.822 47 A HN 0.411 nan 8.150 nan 0.000 0.447 48 S N -0.361 115.247 115.700 -0.154 0.000 2.359 48 S HA -0.200 4.270 4.470 0.000 0.000 0.224 48 S C 2.152 176.493 174.600 -0.433 0.000 1.035 48 S CA 1.419 59.426 58.200 -0.322 0.000 1.018 48 S CB -0.386 62.798 63.200 -0.028 0.000 0.876 48 S HN 0.600 nan 8.310 nan 0.000 0.448 49 Q N 0.647 120.228 119.800 -0.365 0.000 2.061 49 Q HA -0.081 4.259 4.340 0.000 0.000 0.204 49 Q C 2.493 178.365 176.000 -0.213 0.000 0.984 49 Q CA 1.227 56.864 55.803 -0.276 0.000 0.846 49 Q CB -0.873 27.714 28.738 -0.251 0.000 0.902 49 Q HN 0.441 nan 8.270 nan 0.000 0.421 50 V N 1.014 120.805 119.914 -0.206 0.000 2.307 50 V HA -0.222 3.898 4.120 0.000 0.000 0.245 50 V C 2.408 178.369 176.094 -0.221 0.000 1.045 50 V CA 1.640 63.840 62.300 -0.168 0.000 1.024 50 V CB -1.083 30.644 31.823 -0.161 0.000 0.651 50 V HN 0.338 nan 8.190 nan 0.000 0.449 51 A N -0.131 122.471 122.820 -0.363 0.000 1.883 51 A HA -0.196 4.124 4.320 0.000 0.000 0.217 51 A C 2.222 179.530 177.584 -0.460 0.000 1.186 51 A CA 1.959 53.700 52.037 -0.494 0.000 0.624 51 A CB -0.622 17.777 19.000 -1.003 0.000 0.822 51 A HN 0.492 nan 8.150 nan 0.000 0.444 52 L N -0.827 120.094 121.223 -0.503 0.000 2.042 52 L HA -0.234 4.106 4.340 0.000 0.000 0.210 52 L C 3.117 179.902 176.870 -0.143 0.000 1.076 52 L CA 1.181 55.856 54.840 -0.274 0.000 0.749 52 L CB -0.552 41.382 42.059 -0.209 0.000 0.893 52 L HN 0.456 nan 8.230 nan 0.000 0.432 53 A N -0.479 122.265 122.820 -0.127 0.000 1.902 53 A HA -0.142 4.178 4.320 0.000 0.000 0.217 53 A C 2.312 179.869 177.584 -0.045 0.000 1.181 53 A CA 1.831 53.831 52.037 -0.062 0.000 0.623 53 A CB -0.778 18.198 19.000 -0.040 0.000 0.818 53 A HN 0.200 nan 8.150 nan 0.000 0.443 54 V N -0.250 119.628 119.914 -0.059 0.000 2.307 54 V HA -0.198 3.922 4.120 0.000 0.000 0.245 54 V C 3.050 179.130 176.094 -0.023 0.000 1.045 54 V CA 1.917 64.201 62.300 -0.027 0.000 1.024 54 V CB -1.271 30.540 31.823 -0.020 0.000 0.651 54 V HN 0.599 nan 8.190 nan 0.000 0.449 55 A N 0.625 123.420 122.820 -0.041 0.000 1.930 55 A HA -0.051 4.269 4.320 0.000 0.000 0.217 55 A C 2.284 179.865 177.584 -0.005 0.000 1.175 55 A CA 1.740 53.769 52.037 -0.014 0.000 0.627 55 A CB -1.097 17.902 19.000 -0.003 0.000 0.815 55 A HN 0.558 nan 8.150 nan 0.000 0.443 56 G N -1.849 106.942 108.800 -0.015 0.000 2.776 56 G HA2 0.315 4.276 3.960 0.000 0.000 0.209 56 G HA3 0.315 4.276 3.960 0.000 0.000 0.209 56 G C 1.224 176.123 174.900 -0.001 0.000 1.145 56 G CA 0.619 45.716 45.100 -0.005 0.000 0.791 56 G HN 1.665 nan 8.290 nan 0.000 0.530 57 G N 0.624 109.423 108.800 -0.002 0.000 2.162 57 G HA2 -0.327 3.633 3.960 0.000 0.000 0.260 57 G HA3 -0.327 3.633 3.960 0.000 0.000 0.260 57 G C 1.024 175.927 174.900 0.007 0.000 0.976 57 G CA 0.746 45.848 45.100 0.004 0.000 0.655 57 G HN 0.719 nan 8.290 nan 0.000 0.533 58 E N -0.772 119.431 120.200 0.005 0.000 2.482 58 E HA 0.356 4.706 4.350 0.000 0.000 0.196 58 E C 0.691 177.302 176.600 0.018 0.000 1.047 58 E CA 0.759 57.166 56.400 0.011 0.000 0.869 58 E CB 0.447 30.154 29.700 0.010 0.000 0.836 58 E HN 0.503 nan 8.360 nan 0.000 0.520 59 V N 0.910 120.834 119.914 0.017 0.000 3.147 59 V HA 0.034 4.154 4.120 0.000 0.000 0.306 59 V C -0.441 175.671 176.094 0.029 0.000 1.209 59 V CA -0.705 61.612 62.300 0.029 0.000 1.023 59 V CB 2.392 34.235 31.823 0.034 0.000 1.059 59 V HN -0.014 nan 8.190 nan 0.000 0.435 60 D N 1.460 121.882 120.400 0.038 0.000 2.240 60 D HA 0.248 4.888 4.640 0.000 0.000 0.206 60 D C 0.505 176.836 176.300 0.052 0.000 0.963 60 D CA 1.454 55.471 54.000 0.028 0.000 0.863 60 D CB 0.970 41.777 40.800 0.012 0.000 0.973 60 D HN 0.724 nan 8.370 nan 0.000 0.501 61 G N -1.175 107.689 108.800 0.106 0.000 2.600 61 G HA2 0.528 4.488 3.960 0.000 0.000 0.293 61 G HA3 0.528 4.488 3.960 0.000 0.000 0.293 61 G C -1.147 173.867 174.900 0.189 0.000 1.408 61 G CA -0.305 44.922 45.100 0.212 0.000 0.782 61 G HN 0.169 nan 8.290 nan 0.000 0.482 62 G N -0.997 107.919 108.800 0.193 0.000 2.571 62 G HA2 0.645 4.605 3.960 0.000 0.000 0.304 62 G HA3 0.645 4.605 3.960 0.000 0.000 0.304 62 G C -1.331 173.514 174.900 -0.091 0.000 1.314 62 G CA -0.601 44.519 45.100 0.033 0.000 0.975 62 G HN 0.614 nan 8.290 nan 0.000 0.485 63 I N 1.291 121.774 120.570 -0.144 0.000 2.466 63 I HA 0.414 4.584 4.170 0.000 0.000 0.289 63 I C -0.805 175.005 176.117 -0.510 0.000 1.026 63 I CA -0.589 60.540 61.300 -0.285 0.000 1.078 63 I CB 2.179 40.140 38.000 -0.065 0.000 1.249 63 I HN 0.096 nan 8.210 nan 0.000 0.429 64 L N 7.193 128.064 121.223 -0.586 0.000 2.386 64 L HA 0.645 4.985 4.340 0.000 0.000 0.271 64 L C -0.870 175.556 176.870 -0.740 0.000 0.993 64 L CA -0.615 53.845 54.840 -0.632 0.000 0.819 64 L CB 2.444 44.263 42.059 -0.402 0.000 1.294 64 L HN 0.440 nan 8.230 nan 0.000 0.414 65 I N 2.476 122.634 120.570 -0.688 0.000 2.466 65 I HA 0.505 4.675 4.170 0.000 0.000 0.289 65 I C -0.041 175.858 176.117 -0.363 0.000 1.026 65 I CA -0.554 60.401 61.300 -0.576 0.000 1.078 65 I CB 1.809 39.536 38.000 -0.455 0.000 1.249 65 I HN 0.745 nan 8.210 nan 0.000 0.429 66 C N 1.982 121.102 119.300 -0.300 0.000 3.327 66 C HA 0.747 5.207 4.460 0.000 0.000 0.366 66 C C 1.867 176.740 174.990 -0.196 0.000 2.438 66 C CA 0.253 59.127 59.018 -0.240 0.000 1.438 66 C CB 0.767 28.349 27.740 -0.265 0.000 2.876 66 C HN 0.878 nan 8.230 nan 0.000 0.483 67 G N 0.265 108.951 108.800 -0.191 0.000 2.446 67 G HA2 -0.007 3.953 3.960 0.000 0.000 0.217 67 G HA3 -0.007 3.953 3.960 0.000 0.000 0.217 67 G C 1.386 176.223 174.900 -0.106 0.000 1.168 67 G CA 2.370 47.389 45.100 -0.136 0.000 0.771 67 G HN 1.328 nan 8.290 nan 0.000 0.551 68 T N -4.481 109.993 114.554 -0.133 0.000 2.959 68 T HA 0.414 4.764 4.350 0.000 0.000 0.254 68 T C 1.923 176.556 174.700 -0.112 0.000 1.003 68 T CA 0.906 62.945 62.100 -0.101 0.000 0.950 68 T CB 0.500 69.307 68.868 -0.101 0.000 1.090 68 T HN 1.448 nan 8.240 nan 0.000 0.503 69 G N 0.742 109.434 108.800 -0.179 0.000 2.179 69 G HA2 -0.319 3.641 3.960 0.000 0.000 0.260 69 G HA3 -0.319 3.641 3.960 0.000 0.000 0.260 69 G C 0.884 175.671 174.900 -0.189 0.000 0.977 69 G CA 0.456 45.431 45.100 -0.208 0.000 0.641 69 G HN 0.559 nan 8.290 nan 0.000 0.533 70 V N 1.016 120.822 119.914 -0.180 0.000 2.273 70 V HA 0.166 4.286 4.120 0.000 0.000 0.242 70 V C 3.092 179.085 176.094 -0.169 0.000 1.035 70 V CA 2.857 65.071 62.300 -0.142 0.000 1.013 70 V CB -1.132 30.626 31.823 -0.109 0.000 0.652 70 V HN 0.623 nan 8.190 nan 0.000 0.452 71 G N -0.301 108.320 108.800 -0.297 0.000 2.446 71 G HA2 -0.287 3.673 3.960 0.000 0.000 0.217 71 G HA3 -0.287 3.673 3.960 0.000 0.000 0.217 71 G C 1.680 176.459 174.900 -0.202 0.000 1.168 71 G CA 1.198 46.073 45.100 -0.376 0.000 0.771 71 G HN 0.453 nan 8.290 nan 0.000 0.551 72 I N 1.422 121.810 120.570 -0.304 0.000 2.286 72 I HA -0.205 3.965 4.170 0.000 0.000 0.248 72 I C 3.076 179.189 176.117 -0.005 0.000 1.115 72 I CA 1.793 63.090 61.300 -0.005 0.000 1.392 72 I CB 0.006 37.956 38.000 -0.083 0.000 1.065 72 I HN 0.354 nan 8.210 nan 0.000 0.418 73 S N 0.445 116.100 115.700 -0.075 0.000 2.406 73 S HA -0.075 4.395 4.470 0.000 0.000 0.228 73 S C 1.956 176.557 174.600 0.002 0.000 1.020 73 S CA 0.663 58.832 58.200 -0.052 0.000 0.965 73 S CB -0.700 62.448 63.200 -0.086 0.000 0.798 73 S HN 0.474 nan 8.310 nan 0.000 0.488 74 I N 2.359 122.936 120.570 0.011 0.000 2.179 74 I HA -0.168 4.002 4.170 0.000 0.000 0.242 74 I C 3.108 179.271 176.117 0.076 0.000 1.088 74 I CA 1.208 62.530 61.300 0.037 0.000 1.357 74 I CB -0.707 37.314 38.000 0.035 0.000 1.051 74 I HN 0.428 nan 8.210 nan 0.000 0.409 75 A N 0.813 123.711 122.820 0.130 0.000 1.883 75 A HA -0.224 4.096 4.320 0.000 0.000 0.217 75 A C 2.556 180.282 177.584 0.236 0.000 1.186 75 A CA 2.090 54.228 52.037 0.168 0.000 0.624 75 A CB -0.988 18.149 19.000 0.227 0.000 0.822 75 A HN 0.444 nan 8.150 nan 0.000 0.444 76 A N 0.007 122.945 122.820 0.196 0.000 1.908 76 A HA -0.248 4.072 4.320 0.000 0.000 0.218 76 A C 1.893 179.622 177.584 0.241 0.000 1.181 76 A CA 1.895 54.059 52.037 0.211 0.000 0.627 76 A CB -0.920 18.103 19.000 0.040 0.000 0.818 76 A HN 0.714 nan 8.150 nan 0.000 0.445 77 N N -0.649 118.128 118.700 0.129 0.000 2.381 77 N HA -0.092 4.648 4.740 0.000 0.000 0.182 77 N C 1.263 176.819 175.510 0.076 0.000 1.025 77 N CA 0.638 53.742 53.050 0.089 0.000 0.888 77 N CB 0.027 38.541 38.487 0.044 0.000 0.965 77 N HN 0.223 nan 8.380 nan 0.000 0.438 78 K N 0.229 120.661 120.400 0.053 0.000 2.362 78 K HA -0.023 4.297 4.320 0.000 0.000 0.200 78 K C -0.199 176.298 176.600 -0.171 0.000 1.046 78 K CA 0.549 56.789 56.287 -0.079 0.000 0.952 78 K CB -0.251 32.149 32.500 -0.167 0.000 0.753 78 K HN 0.147 nan 8.250 nan 0.000 0.466 79 F N 0.917 120.862 119.950 -0.009 0.000 2.384 79 F HA 0.278 4.805 4.527 0.000 0.000 0.338 79 F C 0.918 176.713 175.800 -0.008 0.000 1.103 79 F CA -1.055 56.939 58.000 -0.010 0.000 1.157 79 F CB 0.589 39.580 39.000 -0.014 0.000 1.167 79 F HN -0.155 nan 8.300 nan 0.000 0.529 80 A N 1.887 124.805 122.820 0.163 0.000 2.440 80 A HA 0.458 4.778 4.320 0.000 0.000 0.251 80 A C 1.174 178.814 177.584 0.094 0.000 1.089 80 A CA 0.391 52.484 52.037 0.093 0.000 0.779 80 A CB -0.542 18.494 19.000 0.061 0.000 1.022 80 A HN 1.513 nan 8.150 nan 0.000 0.492 81 G N 0.898 109.732 108.800 0.058 0.000 2.205 81 G HA2 -0.189 3.771 3.960 0.000 0.000 0.261 81 G HA3 -0.189 3.771 3.960 0.000 0.000 0.261 81 G C 0.106 175.029 174.900 0.038 0.000 0.980 81 G CA 0.335 45.458 45.100 0.038 0.000 0.632 81 G HN 0.685 nan 8.290 nan 0.000 0.533 82 I N 0.717 121.325 120.570 0.063 0.000 2.385 82 I HA 0.512 4.682 4.170 0.000 0.000 0.294 82 I C 0.686 176.830 176.117 0.045 0.000 0.988 82 I CA -0.602 60.731 61.300 0.057 0.000 1.265 82 I CB 1.363 39.414 38.000 0.085 0.000 1.388 82 I HN 0.098 nan 8.210 nan 0.000 0.480 83 R N 4.444 124.967 120.500 0.038 0.000 2.472 83 R HA 0.633 4.973 4.340 0.000 0.000 0.294 83 R C -0.750 175.580 176.300 0.051 0.000 1.243 83 R CA -0.482 55.638 56.100 0.033 0.000 1.023 83 R CB 1.827 32.132 30.300 0.008 0.000 1.157 83 R HN 0.737 nan 8.270 nan 0.000 0.530 84 A N 2.367 125.205 122.820 0.031 0.000 2.292 84 A HA 0.471 4.792 4.320 0.000 0.000 0.319 84 A C -0.493 177.086 177.584 -0.009 0.000 1.206 84 A CA -0.628 51.410 52.037 0.001 0.000 0.835 84 A CB 1.492 20.478 19.000 -0.024 0.000 1.164 84 A HN 0.440 nan 8.150 nan 0.000 0.505 85 V N 4.282 124.178 119.914 -0.030 0.000 2.394 85 V HA 0.617 4.737 4.120 0.000 0.000 0.282 85 V C -0.462 175.582 176.094 -0.083 0.000 1.031 85 V CA -0.413 61.867 62.300 -0.033 0.000 0.881 85 V CB 1.344 33.172 31.823 0.008 0.000 0.982 85 V HN 0.954 nan 8.190 nan 0.000 0.451 86 V N 7.969 127.851 119.914 -0.054 0.000 2.483 86 V HA 0.880 5.000 4.120 0.000 0.000 0.295 86 V C -0.120 175.965 176.094 -0.015 0.000 1.035 86 V CA 0.247 62.516 62.300 -0.052 0.000 0.896 86 V CB 1.163 32.947 31.823 -0.064 0.000 0.986 86 V HN 1.450 nan 8.190 nan 0.000 0.447 87 C N 3.181 122.488 119.300 0.012 0.000 3.306 87 C HA 0.772 5.232 4.460 0.000 0.000 0.335 87 C C 0.499 175.507 174.990 0.029 0.000 1.382 87 C CA 0.096 59.126 59.018 0.020 0.000 1.254 87 C CB 1.062 28.814 27.740 0.019 0.000 1.555 87 C HN 1.118 nan 8.230 nan 0.000 0.463 88 S N -0.944 114.763 115.700 0.012 0.000 2.846 88 S HA 0.527 4.997 4.470 0.000 0.000 0.249 88 S C -0.400 174.188 174.600 -0.020 0.000 1.028 88 S CA 0.081 58.276 58.200 -0.008 0.000 1.043 88 S CB -0.433 62.764 63.200 -0.004 0.000 0.990 88 S HN 1.179 nan 8.310 nan 0.000 0.564 89 E N 0.007 120.206 120.200 -0.002 0.000 2.412 89 E HA 0.534 4.884 4.350 0.000 0.000 0.279 89 E C -2.941 173.679 176.600 0.033 0.000 0.984 89 E CA -1.892 54.515 56.400 0.011 0.000 0.788 89 E CB 0.193 29.916 29.700 0.038 0.000 1.277 89 E HN -0.054 nan 8.360 nan 0.000 0.455 90 P HA -0.028 nan 4.420 nan 0.000 0.227 90 P C 0.778 178.132 177.300 0.089 0.000 1.161 90 P CA 0.533 63.667 63.100 0.056 0.000 0.788 90 P CB 0.000 31.729 31.700 0.048 0.000 0.822 91 Y N 1.587 121.901 120.300 0.023 0.000 2.097 91 Y HA -0.220 4.330 4.550 0.000 0.000 0.282 91 Y C 2.407 178.332 175.900 0.042 0.000 1.152 91 Y CA 2.046 60.163 58.100 0.029 0.000 1.136 91 Y CB -0.899 37.572 38.460 0.018 0.000 0.975 91 Y HN -0.133 nan 8.280 nan 0.000 0.498 92 S N 0.405 116.114 115.700 0.015 0.000 2.374 92 S HA -0.278 4.192 4.470 0.000 0.000 0.227 92 S C 2.253 176.821 174.600 -0.055 0.000 1.037 92 S CA 1.195 59.371 58.200 -0.040 0.000 1.024 92 S CB -0.937 62.294 63.200 0.052 0.000 0.861 92 S HN 0.661 nan 8.310 nan 0.000 0.456 93 A N 1.271 124.100 122.820 0.014 0.000 1.858 93 A HA -0.227 4.093 4.320 0.000 0.000 0.216 93 A C 2.144 179.821 177.584 0.154 0.000 1.190 93 A CA 1.886 54.003 52.037 0.133 0.000 0.617 93 A CB -0.878 18.212 19.000 0.149 0.000 0.827 93 A HN 0.573 nan 8.150 nan 0.000 0.443 94 Q N -1.000 118.807 119.800 0.012 0.000 2.030 94 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 94 Q C 2.030 177.940 176.000 -0.149 0.000 0.986 94 Q CA 1.865 57.634 55.803 -0.057 0.000 0.843 94 Q CB -0.274 28.414 28.738 -0.083 0.000 0.904 94 Q HN 0.498 nan 8.270 nan 0.000 0.420 95 L N 0.815 121.837 121.223 -0.335 0.000 2.131 95 L HA -0.157 4.183 4.340 0.000 0.000 0.210 95 L C 2.500 179.275 176.870 -0.159 0.000 1.092 95 L CA 2.127 56.772 54.840 -0.325 0.000 0.759 95 L CB -0.551 41.178 42.059 -0.550 0.000 0.903 95 L HN 0.413 nan 8.230 nan 0.000 0.435 96 S N -1.315 114.334 115.700 -0.085 0.000 2.402 96 S HA -0.155 4.315 4.470 0.000 0.000 0.229 96 S C 2.154 176.764 174.600 0.018 0.000 1.021 96 S CA 0.445 58.644 58.200 -0.003 0.000 0.974 96 S CB -0.397 62.842 63.200 0.065 0.000 0.800 96 S HN 0.397 nan 8.310 nan 0.000 0.484 97 R N 1.322 121.827 120.500 0.008 0.000 2.062 97 R HA 0.057 4.397 4.340 0.000 0.000 0.231 97 R C 2.695 179.008 176.300 0.023 0.000 1.136 97 R CA 1.703 57.769 56.100 -0.057 0.000 0.948 97 R CB -1.052 29.134 30.300 -0.190 0.000 0.845 97 R HN 0.639 nan 8.270 nan 0.000 0.430 98 Q N 0.257 120.048 119.800 -0.015 0.000 2.096 98 Q HA -0.137 4.203 4.340 0.000 0.000 0.204 98 Q C 1.493 177.478 176.000 -0.025 0.000 0.982 98 Q CA 1.632 57.426 55.803 -0.015 0.000 0.850 98 Q CB -0.057 28.628 28.738 -0.089 0.000 0.901 98 Q HN 0.302 nan 8.270 nan 0.000 0.422 99 N N -0.499 118.114 118.700 -0.145 0.000 2.454 99 N HA 0.007 4.747 4.740 0.000 0.000 0.177 99 N C 0.353 175.873 175.510 0.015 0.000 1.049 99 N CA 0.753 53.589 53.050 -0.357 0.000 0.887 99 N CB 0.296 38.527 38.487 -0.427 0.000 1.095 99 N HN 0.238 nan 8.380 nan 0.000 0.446 100 N N 0.015 118.714 118.700 -0.002 0.000 2.184 100 N HA 0.040 4.780 4.740 0.000 0.000 0.206 100 N C -0.777 174.619 175.510 -0.190 0.000 1.151 100 N CA -0.048 52.976 53.050 -0.043 0.000 0.878 100 N CB 0.756 39.234 38.487 -0.016 0.000 1.014 100 N HN -0.119 nan 8.380 nan 0.000 0.512 101 D N 1.574 121.790 120.400 -0.307 0.000 2.708 101 D HA -0.157 4.483 4.640 0.000 0.000 0.236 101 D C -0.626 175.558 176.300 -0.193 0.000 1.146 101 D CA 0.878 54.592 54.000 -0.477 0.000 0.662 101 D CB -1.346 38.797 40.800 -1.094 0.000 1.059 101 D HN 0.443 nan 8.370 nan 0.000 0.428 102 T N -1.560 112.974 114.554 -0.034 0.000 2.934 102 T HA 0.191 4.541 4.350 0.000 0.000 0.306 102 T C 1.276 176.093 174.700 0.196 0.000 1.042 102 T CA 0.142 62.316 62.100 0.124 0.000 1.145 102 T CB 0.909 69.949 68.868 0.288 0.000 0.982 102 T HN 0.311 nan 8.240 nan 0.000 0.544 103 N N 0.839 119.669 118.700 0.217 0.000 2.184 103 N HA 0.219 4.959 4.740 0.000 0.000 0.206 103 N C -0.574 175.178 175.510 0.403 0.000 1.151 103 N CA -0.414 52.793 53.050 0.262 0.000 0.878 103 N CB 0.472 39.014 38.487 0.092 0.000 1.014 103 N HN 0.479 nan 8.380 nan 0.000 0.512 104 V N 1.145 121.242 119.914 0.305 0.000 2.709 104 V HA 0.506 4.626 4.120 0.000 0.000 0.308 104 V C -1.323 174.613 176.094 -0.264 0.000 1.062 104 V CA -1.006 61.307 62.300 0.021 0.000 0.901 104 V CB 2.197 33.995 31.823 -0.042 0.000 1.003 104 V HN 0.174 nan 8.190 nan 0.000 0.425 105 L N 4.161 124.950 121.223 -0.725 0.000 2.362 105 L HA 1.013 5.353 4.340 0.000 0.000 0.275 105 L C -0.209 176.352 176.870 -0.516 0.000 0.998 105 L CA -0.124 54.207 54.840 -0.849 0.000 0.820 105 L CB 1.553 42.641 42.059 -1.619 0.000 1.270 105 L HN 0.839 nan 8.230 nan 0.000 0.415 106 A N 4.113 126.722 122.820 -0.351 0.000 2.454 106 A HA 0.949 5.269 4.320 0.000 0.000 0.302 106 A C -1.318 176.139 177.584 -0.211 0.000 1.079 106 A CA -0.407 51.391 52.037 -0.397 0.000 0.731 106 A CB 1.109 19.930 19.000 -0.297 0.000 1.299 106 A HN 0.876 nan 8.150 nan 0.000 0.413 107 F N -1.171 118.671 119.950 -0.180 0.000 2.779 107 F HA 0.801 5.328 4.527 0.000 0.000 0.316 107 F C 0.096 175.818 175.800 -0.131 0.000 1.164 107 F CA -0.812 57.104 58.000 -0.140 0.000 0.924 107 F CB 1.134 40.060 39.000 -0.123 0.000 1.348 107 F HN 0.817 nan 8.300 nan 0.000 0.467 108 G N -0.124 108.764 108.800 0.146 0.000 2.417 108 G HA2 0.439 4.399 3.960 0.000 0.000 0.320 108 G HA3 0.439 4.399 3.960 0.000 0.000 0.320 108 G C 0.278 175.219 174.900 0.069 0.000 1.204 108 G CA -0.215 44.898 45.100 0.021 0.000 0.923 108 G HN 1.085 nan 8.290 nan 0.000 0.466 109 S N 2.315 118.026 115.700 0.017 0.000 2.474 109 S HA -0.062 4.408 4.470 0.000 0.000 0.235 109 S C 1.686 176.284 174.600 -0.003 0.000 0.997 109 S CA 0.387 58.600 58.200 0.022 0.000 0.949 109 S CB 0.046 63.238 63.200 -0.014 0.000 0.766 109 S HN 0.398 nan 8.310 nan 0.000 0.517 110 R N 0.407 120.896 120.500 -0.019 0.000 2.334 110 R HA 0.411 4.751 4.340 0.000 0.000 0.216 110 R C 1.278 177.569 176.300 -0.015 0.000 0.905 110 R CA 0.200 56.288 56.100 -0.020 0.000 1.064 110 R CB -0.371 29.910 30.300 -0.031 0.000 1.046 110 R HN 0.471 nan 8.270 nan 0.000 0.508 111 V N -0.171 119.739 119.914 -0.007 0.000 2.854 111 V HA 0.121 4.241 4.120 0.000 0.000 0.236 111 V C 0.865 176.952 176.094 -0.010 0.000 1.157 111 V CA 0.405 62.700 62.300 -0.008 0.000 1.187 111 V CB 0.442 32.263 31.823 -0.003 0.000 0.949 111 V HN 0.004 nan 8.190 nan 0.000 0.488 112 V N -0.285 119.627 119.914 -0.004 0.000 2.547 112 V HA 0.924 5.044 4.120 0.000 0.000 0.299 112 V C 0.408 176.476 176.094 -0.042 0.000 1.040 112 V CA -0.298 61.979 62.300 -0.038 0.000 0.913 112 V CB 0.739 32.510 31.823 -0.087 0.000 0.992 112 V HN 0.253 nan 8.190 nan 0.000 0.449 113 G N 1.879 110.644 108.800 -0.058 0.000 2.616 113 G HA2 0.370 4.330 3.960 0.000 0.000 0.268 113 G HA3 0.370 4.330 3.960 0.000 0.000 0.268 113 G C 0.380 175.225 174.900 -0.092 0.000 1.213 113 G CA -0.132 44.932 45.100 -0.060 0.000 0.926 113 G HN 1.079 nan 8.290 nan 0.000 0.523 114 L N -0.566 120.607 121.223 -0.083 0.000 2.017 114 L HA -0.016 4.324 4.340 0.000 0.000 0.208 114 L C 2.450 179.228 176.870 -0.154 0.000 1.073 114 L CA 2.024 56.801 54.840 -0.105 0.000 0.745 114 L CB -0.435 41.578 42.059 -0.077 0.000 0.894 114 L HN 0.534 nan 8.230 nan 0.000 0.432 115 E N -0.518 119.606 120.200 -0.127 0.000 2.152 115 E HA -0.152 4.198 4.350 0.000 0.000 0.192 115 E C 2.175 178.682 176.600 -0.155 0.000 0.983 115 E CA 1.025 57.342 56.400 -0.137 0.000 0.818 115 E CB -0.470 29.176 29.700 -0.089 0.000 0.758 115 E HN 0.417 nan 8.360 nan 0.000 0.467 116 L N 1.248 122.385 121.223 -0.143 0.000 2.046 116 L HA -0.082 4.258 4.340 0.000 0.000 0.208 116 L C 2.201 178.921 176.870 -0.250 0.000 1.077 116 L CA 2.001 56.748 54.840 -0.155 0.000 0.747 116 L CB -0.878 41.107 42.059 -0.122 0.000 0.896 116 L HN 0.031 nan 8.230 nan 0.000 0.432 117 A N -0.573 122.046 122.820 -0.336 0.000 1.908 117 A HA -0.260 4.060 4.320 0.000 0.000 0.218 117 A C 2.335 179.606 177.584 -0.522 0.000 1.181 117 A CA 2.092 53.761 52.037 -0.614 0.000 0.627 117 A CB -0.545 18.097 19.000 -0.597 0.000 0.818 117 A HN 0.520 nan 8.150 nan 0.000 0.445 118 K N -1.170 118.988 120.400 -0.404 0.000 2.057 118 K HA -0.133 4.187 4.320 0.000 0.000 0.207 118 K C 2.160 178.601 176.600 -0.266 0.000 1.049 118 K CA 1.666 57.650 56.287 -0.506 0.000 0.931 118 K CB -0.282 31.802 32.500 -0.695 0.000 0.714 118 K HN 0.635 nan 8.250 nan 0.000 0.440 119 M N 0.933 120.421 119.600 -0.186 0.000 2.159 119 M HA -0.157 4.324 4.480 0.000 0.000 0.263 119 M C 1.867 178.137 176.300 -0.049 0.000 1.063 119 M CA 1.581 56.834 55.300 -0.078 0.000 1.110 119 M CB -0.030 32.528 32.600 -0.069 0.000 1.374 119 M HN 0.078 nan 8.290 nan 0.000 0.411 120 I N -0.541 119.953 120.570 -0.127 0.000 2.226 120 I HA -0.260 3.910 4.170 0.000 0.000 0.245 120 I C 2.214 178.339 176.117 0.013 0.000 1.100 120 I CA 0.936 62.180 61.300 -0.093 0.000 1.374 120 I CB -0.474 37.386 38.000 -0.234 0.000 1.057 120 I HN 0.133 nan 8.210 nan 0.000 0.413 121 V N 0.873 120.778 119.914 -0.014 0.000 2.287 121 V HA -0.308 3.812 4.120 0.000 0.000 0.248 121 V C 2.098 178.351 176.094 0.266 0.000 1.053 121 V CA 2.096 64.505 62.300 0.180 0.000 1.027 121 V CB -0.698 31.252 31.823 0.212 0.000 0.646 121 V HN 0.405 nan 8.190 nan 0.000 0.447 122 D N 0.437 120.964 120.400 0.212 0.000 2.117 122 D HA -0.133 4.507 4.640 0.000 0.000 0.197 122 D C 2.215 178.599 176.300 0.140 0.000 0.987 122 D CA 1.679 55.789 54.000 0.183 0.000 0.829 122 D CB -0.382 40.511 40.800 0.155 0.000 0.961 122 D HN 0.455 nan 8.370 nan 0.000 0.460 123 A N 0.083 122.981 122.820 0.131 0.000 1.902 123 A HA -0.161 4.159 4.320 0.000 0.000 0.217 123 A C 2.153 179.828 177.584 0.152 0.000 1.181 123 A CA 1.296 53.399 52.037 0.111 0.000 0.623 123 A CB -1.086 17.970 19.000 0.093 0.000 0.818 123 A HN 0.360 nan 8.150 nan 0.000 0.443 124 W N 0.573 121.880 121.300 0.012 0.000 2.378 124 W HA -0.086 4.574 4.660 0.000 0.000 0.313 124 W C 1.833 178.365 176.519 0.022 0.000 1.197 124 W CA 1.792 59.146 57.345 0.015 0.000 1.304 124 W CB -0.401 29.081 29.460 0.037 0.000 1.148 124 W HN 0.233 nan 8.180 nan 0.000 0.494 125 L N 0.147 121.456 121.223 0.144 0.000 2.131 125 L HA -0.084 4.256 4.340 0.000 0.000 0.210 125 L C 2.500 179.318 176.870 -0.086 0.000 1.092 125 L CA 1.389 56.206 54.840 -0.038 0.000 0.759 125 L CB -1.381 40.738 42.059 0.099 0.000 0.903 125 L HN 0.223 nan 8.230 nan 0.000 0.435 126 G N -0.470 108.314 108.800 -0.026 0.000 2.572 126 G HA2 0.172 4.132 3.960 0.000 0.000 0.216 126 G HA3 0.172 4.132 3.960 0.000 0.000 0.216 126 G C 0.664 175.530 174.900 -0.057 0.000 1.133 126 G CA 0.428 45.511 45.100 -0.029 0.000 0.791 126 G HN 0.361 nan 8.290 nan 0.000 0.538 127 A N -0.384 122.378 122.820 -0.095 0.000 2.316 127 A HA 0.702 5.022 4.320 0.000 0.000 0.284 127 A C -0.179 177.336 177.584 -0.116 0.000 1.115 127 A CA -0.418 51.562 52.037 -0.094 0.000 0.812 127 A CB 0.871 19.814 19.000 -0.094 0.000 1.064 127 A HN 0.289 nan 8.150 nan 0.000 0.489 128 Q N 0.611 120.370 119.800 -0.067 0.000 2.337 128 Q HA 0.439 4.779 4.340 0.000 0.000 0.266 128 Q C -1.439 174.569 176.000 0.013 0.000 1.023 128 Q CA -0.718 55.061 55.803 -0.040 0.000 0.829 128 Q CB 1.250 29.968 28.738 -0.034 0.000 1.306 128 Q HN 0.728 nan 8.270 nan 0.000 0.449 129 Y N 2.863 123.108 120.300 -0.092 0.000 2.632 129 Y HA -0.019 4.531 4.550 0.000 0.000 0.329 129 Y C 0.123 176.010 175.900 -0.021 0.000 1.174 129 Y CA 0.792 58.853 58.100 -0.065 0.000 1.469 129 Y CB 0.843 39.270 38.460 -0.056 0.000 1.242 129 Y HN 0.810 nan 8.280 nan 0.000 0.540 130 E N 4.418 124.348 120.200 -0.450 0.000 2.479 130 E HA 0.147 4.497 4.350 0.000 0.000 0.193 130 E C 1.533 177.847 176.600 -0.476 0.000 1.049 130 E CA 0.325 56.529 56.400 -0.328 0.000 0.870 130 E CB 0.001 29.665 29.700 -0.061 0.000 0.944 130 E HN 1.123 nan 8.360 nan 0.000 0.492 131 G N 1.514 109.602 108.800 -1.187 0.000 2.672 131 G HA2 -0.425 3.535 3.960 0.000 0.000 0.324 131 G HA3 -0.425 3.535 3.960 0.000 0.000 0.324 131 G C 0.865 175.626 174.900 -0.232 0.000 1.286 131 G CA 0.325 45.004 45.100 -0.701 0.000 1.004 131 G HN 0.702 nan 8.290 nan 0.000 0.548 132 G N -0.128 108.582 108.800 -0.150 0.000 2.634 132 G HA2 -0.289 3.671 3.960 0.000 0.000 0.309 132 G HA3 -0.289 3.671 3.960 0.000 0.000 0.309 132 G C 1.423 176.242 174.900 -0.134 0.000 1.265 132 G CA 3.041 48.066 45.100 -0.126 0.000 0.998 132 G HN 2.157 nan 8.290 nan 0.000 0.551 133 R N -0.282 120.077 120.500 -0.235 0.000 2.139 133 R HA -0.160 4.180 4.340 0.000 0.000 0.243 133 R C 2.146 178.333 176.300 -0.187 0.000 1.145 133 R CA 2.465 58.422 56.100 -0.238 0.000 0.976 133 R CB -0.758 29.357 30.300 -0.309 0.000 0.866 133 R HN 0.771 nan 8.270 nan 0.000 0.449 134 H N 0.057 119.141 119.070 0.023 0.000 2.457 134 H HA -0.076 4.480 4.556 0.000 0.000 0.294 134 H C 1.915 177.331 175.328 0.147 0.000 1.064 134 H CA 1.495 57.596 56.048 0.089 0.000 1.330 134 H CB -0.107 29.733 29.762 0.130 0.000 1.395 134 H HN 0.334 nan 8.280 nan 0.000 0.541 135 Q N 1.476 121.409 119.800 0.222 0.000 2.084 135 Q HA -0.137 4.204 4.340 0.000 0.000 0.202 135 Q C 2.183 178.260 176.000 0.129 0.000 0.978 135 Q CA 1.411 57.346 55.803 0.219 0.000 0.844 135 Q CB -0.054 28.777 28.738 0.155 0.000 0.898 135 Q HN 0.485 nan 8.270 nan 0.000 0.426 136 Q N -0.532 119.317 119.800 0.082 0.000 2.135 136 Q HA -0.170 4.170 4.340 0.000 0.000 0.204 136 Q C 2.191 178.229 176.000 0.064 0.000 0.981 136 Q CA 1.489 57.326 55.803 0.056 0.000 0.856 136 Q CB -0.075 28.683 28.738 0.032 0.000 0.902 136 Q HN 0.358 nan 8.270 nan 0.000 0.425 137 R N -0.276 120.276 120.500 0.086 0.000 2.066 137 R HA -0.085 4.255 4.340 0.000 0.000 0.232 137 R C 2.369 178.715 176.300 0.076 0.000 1.131 137 R CA 1.186 57.337 56.100 0.085 0.000 0.955 137 R CB -0.280 30.087 30.300 0.112 0.000 0.851 137 R HN 0.061 nan 8.270 nan 0.000 0.432 138 V N 1.436 121.408 119.914 0.095 0.000 2.343 138 V HA -0.244 3.876 4.120 0.000 0.000 0.247 138 V C 1.921 178.038 176.094 0.038 0.000 1.051 138 V CA 1.869 64.201 62.300 0.054 0.000 1.036 138 V CB -0.461 31.385 31.823 0.040 0.000 0.654 138 V HN 0.353 nan 8.190 nan 0.000 0.451 139 E N 0.275 120.505 120.200 0.051 0.000 2.160 139 E HA -0.205 4.145 4.350 0.000 0.000 0.195 139 E C 2.299 178.917 176.600 0.030 0.000 0.991 139 E CA 1.278 57.701 56.400 0.038 0.000 0.810 139 E CB -0.336 29.389 29.700 0.042 0.000 0.742 139 E HN 0.625 nan 8.360 nan 0.000 0.466 140 A N 1.027 123.867 122.820 0.033 0.000 1.930 140 A HA -0.160 4.160 4.320 0.000 0.000 0.217 140 A C 2.130 179.727 177.584 0.023 0.000 1.175 140 A CA 0.915 52.968 52.037 0.027 0.000 0.627 140 A CB -0.480 18.538 19.000 0.030 0.000 0.815 140 A HN 0.143 nan 8.150 nan 0.000 0.443 141 I N -0.411 120.173 120.570 0.024 0.000 2.179 141 I HA -0.238 3.932 4.170 0.000 0.000 0.242 141 I C 2.575 178.700 176.117 0.014 0.000 1.088 141 I CA 1.850 63.161 61.300 0.018 0.000 1.357 141 I CB -0.891 37.118 38.000 0.015 0.000 1.051 141 I HN 0.258 nan 8.210 nan 0.000 0.409 142 T N 1.036 115.598 114.554 0.014 0.000 2.720 142 T HA -0.205 4.145 4.350 0.000 0.000 0.268 142 T C 2.075 176.783 174.700 0.013 0.000 1.037 142 T CA 1.478 63.586 62.100 0.013 0.000 1.144 142 T CB -0.406 68.470 68.868 0.013 0.000 0.864 142 T HN 0.501 nan 8.240 nan 0.000 0.444 143 A N 1.331 124.159 122.820 0.014 0.000 1.917 143 A HA -0.114 4.206 4.320 0.000 0.000 0.219 143 A C 2.287 179.876 177.584 0.009 0.000 1.182 143 A CA 1.540 53.585 52.037 0.012 0.000 0.633 143 A CB -0.912 18.096 19.000 0.014 0.000 0.819 143 A HN 0.556 nan 8.150 nan 0.000 0.448 144 I N -0.329 120.247 120.570 0.010 0.000 2.264 144 I HA -0.285 3.886 4.170 0.000 0.000 0.248 144 I C 2.413 178.532 176.117 0.003 0.000 1.111 144 I CA 1.630 62.933 61.300 0.006 0.000 1.382 144 I CB -0.505 37.499 38.000 0.007 0.000 1.060 144 I HN 0.451 nan 8.210 nan 0.000 0.418 145 E N 0.369 120.572 120.200 0.005 0.000 2.160 145 E HA -0.208 4.142 4.350 0.000 0.000 0.195 145 E C 1.190 177.789 176.600 -0.001 0.000 0.991 145 E CA 0.797 57.198 56.400 0.002 0.000 0.810 145 E CB -0.035 29.670 29.700 0.009 0.000 0.742 145 E HN 0.510 nan 8.360 nan 0.000 0.466 146 Q N 0.000 119.801 119.800 0.002 0.000 2.315 146 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 146 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 146 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 146 Q HN 0.000 nan 8.270 nan 0.000 0.481