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 1ejb_1_E DATA FIRST_RESID 1 DATA SEQUENCE AVKGLGKPDQ VYDGSKIRVG IIHARWNRVI IDALVKGAIE RMASLGVEEN DATA SEQUENCE NIIIETVPGS YELPWGTKRF VDRQAKLGKP LDVVIPIGVL IKGSTMHFEY DATA SEQUENCE ISDSTTHALM NLQEKVDMPV IFGLLTCMTE EQALARAGID EAHSMHNHGE DATA SEQUENCE DWGAAAVEMA VKFGKNAF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.581 177.584 -0.005 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 V N 1.774 121.686 119.914 -0.004 0.000 5.881 2 V HA -0.261 3.859 4.120 -0.000 0.000 0.227 2 V C 1.192 177.280 176.094 -0.009 0.000 0.683 2 V CA 1.712 64.009 62.300 -0.005 0.000 0.747 2 V CB -1.364 30.456 31.823 -0.006 0.000 0.784 2 V HN 0.651 nan 8.190 nan 0.000 0.430 3 K N 1.510 121.904 120.400 -0.011 0.000 2.276 3 K HA 0.370 4.690 4.320 -0.000 0.000 0.198 3 K C 1.385 177.974 176.600 -0.017 0.000 1.052 3 K CA 1.031 57.309 56.287 -0.014 0.000 0.984 3 K CB 0.393 32.884 32.500 -0.015 0.000 0.836 3 K HN 1.407 nan 8.250 nan 0.000 0.490 4 G N 1.084 109.873 108.800 -0.017 0.000 2.553 4 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.242 4 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.242 4 G C 0.336 175.218 174.900 -0.030 0.000 1.277 4 G CA -0.003 45.085 45.100 -0.021 0.000 0.910 4 G HN 0.192 nan 8.290 nan 0.000 0.576 5 L N -2.315 118.888 121.223 -0.032 0.000 1.800 5 L HA -0.054 4.286 4.340 -0.000 0.000 0.501 5 L C 1.650 178.490 176.870 -0.050 0.000 0.731 5 L CA 1.061 55.875 54.840 -0.043 0.000 3.038 5 L CB -1.439 40.586 42.059 -0.056 0.000 0.822 5 L HN 2.001 nan 8.230 nan 0.000 0.719 6 G N 1.882 110.648 108.800 -0.057 0.000 2.370 6 G HA2 0.429 4.389 3.960 -0.000 0.000 0.272 6 G HA3 0.429 4.389 3.960 -0.000 0.000 0.272 6 G C -0.170 174.716 174.900 -0.023 0.000 1.208 6 G CA 0.277 45.341 45.100 -0.060 0.000 0.856 6 G HN 0.356 nan 8.290 nan 0.000 0.500 7 K N 2.656 123.046 120.400 -0.018 0.000 2.521 7 K HA -0.231 4.088 4.320 -0.000 0.000 0.322 7 K C -1.817 174.789 176.600 0.011 0.000 1.604 7 K CA 0.317 56.606 56.287 0.004 0.000 1.293 7 K CB -0.296 32.217 32.500 0.021 0.000 0.723 7 K HN 0.359 nan 8.250 nan 0.000 0.380 8 P HA -0.173 nan 4.420 nan 0.000 0.206 8 P C -0.480 176.830 177.300 0.016 0.000 1.085 8 P CA 0.664 63.765 63.100 0.002 0.000 0.746 8 P CB -0.040 31.659 31.700 -0.002 0.000 0.586 9 D N 0.111 120.523 120.400 0.019 0.000 3.508 9 D HA -0.164 4.476 4.640 -0.000 0.000 0.232 9 D C -0.465 175.814 176.300 -0.035 0.000 1.131 9 D CA 0.769 54.798 54.000 0.048 0.000 1.040 9 D CB -1.252 39.631 40.800 0.138 0.000 0.879 9 D HN 0.359 nan 8.370 nan 0.000 0.407 10 Q N -1.485 118.227 119.800 -0.146 0.000 3.114 10 Q HA -0.236 4.104 4.340 -0.000 0.000 0.161 10 Q C -0.337 175.377 176.000 -0.477 0.000 1.710 10 Q CA 1.259 56.853 55.803 -0.348 0.000 0.260 10 Q CB -0.043 28.372 28.738 -0.539 0.000 1.053 10 Q HN 0.361 nan 8.270 nan 0.000 0.411 11 V N 2.226 121.866 119.914 -0.456 0.000 2.350 11 V HA 0.294 4.414 4.120 -0.000 0.000 0.276 11 V C -0.747 175.079 176.094 -0.447 0.000 1.028 11 V CA -0.244 61.865 62.300 -0.317 0.000 0.860 11 V CB 0.349 32.079 31.823 -0.155 0.000 0.990 11 V HN 0.475 nan 8.190 nan 0.000 0.453 12 Y N 2.267 122.565 120.300 -0.003 0.000 2.308 12 Y HA 0.406 4.955 4.550 -0.000 0.000 0.329 12 Y C 0.443 176.342 175.900 -0.002 0.000 1.111 12 Y CA -0.599 57.497 58.100 -0.006 0.000 1.179 12 Y CB 1.091 39.549 38.460 -0.004 0.000 1.201 12 Y HN 0.583 nan 8.280 nan 0.000 0.483 13 D N 1.921 122.400 120.400 0.131 0.000 2.359 13 D HA 0.205 4.845 4.640 -0.000 0.000 0.230 13 D C 0.635 176.984 176.300 0.083 0.000 1.118 13 D CA -0.355 53.691 54.000 0.076 0.000 0.844 13 D CB 1.199 42.023 40.800 0.040 0.000 1.059 13 D HN 0.805 nan 8.370 nan 0.000 0.493 14 G N 2.091 110.934 108.800 0.071 0.000 3.371 14 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.248 14 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.248 14 G C 1.310 176.231 174.900 0.036 0.000 1.161 14 G CA 0.334 45.466 45.100 0.053 0.000 0.796 14 G HN 0.488 nan 8.290 nan 0.000 0.539 15 S N 0.879 116.597 115.700 0.031 0.000 2.400 15 S HA -0.068 4.402 4.470 -0.000 0.000 0.232 15 S C 1.816 176.426 174.600 0.016 0.000 1.025 15 S CA 0.861 59.074 58.200 0.022 0.000 0.993 15 S CB 0.004 63.215 63.200 0.018 0.000 0.808 15 S HN 0.108 nan 8.310 nan 0.000 0.478 16 K N 1.613 122.022 120.400 0.015 0.000 2.374 16 K HA 0.431 4.751 4.320 -0.000 0.000 0.196 16 K C 0.707 177.307 176.600 0.001 0.000 1.023 16 K CA -0.257 56.034 56.287 0.007 0.000 1.103 16 K CB -0.504 31.999 32.500 0.005 0.000 0.848 16 K HN 0.806 nan 8.250 nan 0.000 0.528 17 I N -2.408 118.165 120.570 0.005 0.000 2.676 17 I HA 0.449 4.619 4.170 -0.000 0.000 0.309 17 I C -0.274 175.841 176.117 -0.003 0.000 0.990 17 I CA -1.181 60.117 61.300 -0.003 0.000 1.168 17 I CB 1.719 39.718 38.000 -0.002 0.000 1.343 17 I HN -0.195 nan 8.210 nan 0.000 0.482 18 R N 3.768 124.259 120.500 -0.015 0.000 2.437 18 R HA 0.715 5.055 4.340 -0.000 0.000 0.310 18 R C -1.898 174.388 176.300 -0.023 0.000 0.955 18 R CA -0.545 55.545 56.100 -0.016 0.000 0.851 18 R CB 1.841 32.121 30.300 -0.033 0.000 1.161 18 R HN 0.697 nan 8.270 nan 0.000 0.446 19 V N 3.172 123.088 119.914 0.002 0.000 2.555 19 V HA 0.601 4.720 4.120 -0.000 0.000 0.302 19 V C 0.419 176.535 176.094 0.037 0.000 1.038 19 V CA -0.789 61.518 62.300 0.012 0.000 0.887 19 V CB 1.862 33.713 31.823 0.046 0.000 0.991 19 V HN 0.934 nan 8.190 nan 0.000 0.434 20 G N 3.677 112.489 108.800 0.020 0.000 2.371 20 G HA2 0.752 4.712 3.960 -0.000 0.000 0.326 20 G HA3 0.752 4.712 3.960 -0.000 0.000 0.326 20 G C -0.965 174.098 174.900 0.272 0.000 1.127 20 G CA -0.526 44.672 45.100 0.162 0.000 0.885 20 G HN 0.606 nan 8.290 nan 0.000 0.477 21 I N 1.982 122.755 120.570 0.338 0.000 2.418 21 I HA 0.388 4.558 4.170 -0.000 0.000 0.287 21 I C -0.680 175.549 176.117 0.188 0.000 1.008 21 I CA -0.599 60.848 61.300 0.245 0.000 1.104 21 I CB 2.018 40.140 38.000 0.205 0.000 1.264 21 I HN 0.322 nan 8.210 nan 0.000 0.438 22 I N 7.273 127.928 120.570 0.142 0.000 2.418 22 I HA 0.445 4.615 4.170 -0.000 0.000 0.287 22 I C -1.046 175.087 176.117 0.025 0.000 1.008 22 I CA -0.234 61.029 61.300 -0.062 0.000 1.104 22 I CB 0.930 38.872 38.000 -0.096 0.000 1.264 22 I HN 0.688 nan 8.210 nan 0.000 0.438 23 H N 5.768 124.821 119.070 -0.029 0.000 2.747 23 H HA 0.868 5.424 4.556 -0.000 0.000 0.371 23 H C -0.757 174.585 175.328 0.023 0.000 1.161 23 H CA -0.688 55.367 56.048 0.012 0.000 1.167 23 H CB 1.289 31.075 29.762 0.039 0.000 1.732 23 H HN 0.634 nan 8.280 nan 0.000 0.544 24 A N 1.827 124.776 122.820 0.215 0.000 2.296 24 A HA 0.396 4.716 4.320 -0.000 0.000 0.264 24 A C 0.700 178.479 177.584 0.325 0.000 1.097 24 A CA -0.686 51.474 52.037 0.206 0.000 0.811 24 A CB 0.354 19.457 19.000 0.171 0.000 1.072 24 A HN 0.912 nan 8.150 nan 0.000 0.495 25 R N -1.258 119.423 120.500 0.302 0.000 2.476 25 R HA 0.066 4.406 4.340 -0.000 0.000 0.276 25 R C -1.061 175.386 176.300 0.244 0.000 0.941 25 R CA -0.277 55.978 56.100 0.259 0.000 1.088 25 R CB 0.356 30.759 30.300 0.171 0.000 1.216 25 R HN 0.733 nan 8.270 nan 0.000 0.533 26 W N 2.342 123.689 121.300 0.078 0.000 2.218 26 W HA 0.157 4.817 4.660 -0.000 0.000 0.326 26 W C 0.561 177.113 176.519 0.054 0.000 1.276 26 W CA 0.214 57.597 57.345 0.064 0.000 1.210 26 W CB 0.382 29.886 29.460 0.072 0.000 1.143 26 W HN 0.116 nan 8.180 nan 0.000 0.563 27 N N 1.556 120.393 118.700 0.228 0.000 2.756 27 N HA -0.241 4.499 4.740 -0.000 0.000 0.248 27 N C 1.143 176.708 175.510 0.091 0.000 1.062 27 N CA 0.805 53.942 53.050 0.146 0.000 0.696 27 N CB -1.016 37.578 38.487 0.177 0.000 0.946 27 N HN 0.417 nan 8.380 nan 0.000 0.548 28 R N 0.735 121.271 120.500 0.060 0.000 2.105 28 R HA 0.024 4.364 4.340 -0.000 0.000 0.239 28 R C 1.848 178.148 176.300 0.000 0.000 1.135 28 R CA 1.698 57.818 56.100 0.032 0.000 0.967 28 R CB -0.420 29.894 30.300 0.023 0.000 0.861 28 R HN 0.294 nan 8.270 nan 0.000 0.442 29 V N 0.435 120.349 119.914 -0.000 0.000 2.407 29 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 29 V C 2.188 178.272 176.094 -0.017 0.000 1.055 29 V CA 1.933 64.226 62.300 -0.012 0.000 1.049 29 V CB -0.374 31.442 31.823 -0.011 0.000 0.662 29 V HN 0.295 nan 8.190 nan 0.000 0.455 30 I N -0.719 119.849 120.570 -0.004 0.000 2.202 30 I HA -0.193 3.977 4.170 -0.000 0.000 0.242 30 I C 2.364 178.474 176.117 -0.013 0.000 1.091 30 I CA 1.175 62.469 61.300 -0.009 0.000 1.368 30 I CB -0.382 37.623 38.000 0.009 0.000 1.058 30 I HN 0.184 nan 8.210 nan 0.000 0.410 31 I N 1.062 121.630 120.570 -0.004 0.000 2.118 31 I HA -0.341 3.829 4.170 -0.000 0.000 0.241 31 I C 2.209 178.254 176.117 -0.119 0.000 1.070 31 I CA 1.930 63.205 61.300 -0.043 0.000 1.327 31 I CB -1.278 36.685 38.000 -0.063 0.000 1.034 31 I HN 0.294 nan 8.210 nan 0.000 0.405 32 D N 0.820 121.144 120.400 -0.126 0.000 2.149 32 D HA -0.133 4.507 4.640 -0.000 0.000 0.198 32 D C 2.222 178.479 176.300 -0.072 0.000 0.990 32 D CA 1.551 55.477 54.000 -0.124 0.000 0.839 32 D CB -0.080 40.673 40.800 -0.077 0.000 0.948 32 D HN 0.365 nan 8.370 nan 0.000 0.460 33 A N 0.403 123.192 122.820 -0.052 0.000 1.898 33 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 33 A C 2.383 179.936 177.584 -0.052 0.000 1.181 33 A CA 0.730 52.742 52.037 -0.042 0.000 0.620 33 A CB -0.669 18.308 19.000 -0.039 0.000 0.819 33 A HN 0.189 nan 8.150 nan 0.000 0.442 34 L N -0.574 120.616 121.223 -0.055 0.000 2.017 34 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 34 L C 2.550 179.420 176.870 0.000 0.000 1.073 34 L CA 1.245 56.049 54.840 -0.060 0.000 0.745 34 L CB -0.683 41.397 42.059 0.034 0.000 0.894 34 L HN 0.236 nan 8.230 nan 0.000 0.432 35 V N 0.097 120.016 119.914 0.009 0.000 2.287 35 V HA -0.343 3.776 4.120 -0.000 0.000 0.248 35 V C 2.579 178.691 176.094 0.030 0.000 1.053 35 V CA 2.086 64.407 62.300 0.034 0.000 1.027 35 V CB -0.574 31.223 31.823 -0.043 0.000 0.646 35 V HN 0.448 nan 8.190 nan 0.000 0.447 36 K N 0.115 120.515 120.400 -0.000 0.000 2.097 36 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 36 K C 2.148 178.754 176.600 0.009 0.000 1.049 36 K CA 1.614 57.906 56.287 0.007 0.000 0.933 36 K CB -0.570 31.928 32.500 -0.004 0.000 0.717 36 K HN 0.505 nan 8.250 nan 0.000 0.442 37 G N 0.310 109.105 108.800 -0.008 0.000 2.418 37 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 37 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 37 G C 1.552 176.456 174.900 0.006 0.000 1.158 37 G CA 0.853 45.943 45.100 -0.016 0.000 0.771 37 G HN 0.430 nan 8.290 nan 0.000 0.545 38 A N 0.749 123.587 122.820 0.030 0.000 1.902 38 A HA 0.047 4.367 4.320 -0.000 0.000 0.217 38 A C 2.403 180.034 177.584 0.077 0.000 1.181 38 A CA 1.299 53.387 52.037 0.084 0.000 0.623 38 A CB -0.359 18.739 19.000 0.164 0.000 0.818 38 A HN 0.372 nan 8.150 nan 0.000 0.443 39 I N -0.404 120.207 120.570 0.068 0.000 2.179 39 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 39 I C 2.535 178.680 176.117 0.047 0.000 1.088 39 I CA 1.700 63.037 61.300 0.061 0.000 1.357 39 I CB -0.499 37.535 38.000 0.056 0.000 1.051 39 I HN 0.427 nan 8.210 nan 0.000 0.409 40 E N 0.333 120.554 120.200 0.035 0.000 2.058 40 E HA -0.307 4.043 4.350 -0.000 0.000 0.194 40 E C 2.236 178.854 176.600 0.030 0.000 0.997 40 E CA 1.328 57.744 56.400 0.027 0.000 0.801 40 E CB -0.168 29.542 29.700 0.017 0.000 0.746 40 E HN 0.233 nan 8.360 nan 0.000 0.450 41 R N 0.947 121.467 120.500 0.034 0.000 2.081 41 R HA -0.059 4.281 4.340 -0.000 0.000 0.235 41 R C 2.103 178.433 176.300 0.049 0.000 1.131 41 R CA 1.504 57.627 56.100 0.038 0.000 0.960 41 R CB -0.248 30.077 30.300 0.041 0.000 0.856 41 R HN 0.162 nan 8.270 nan 0.000 0.436 42 M N -0.517 119.118 119.600 0.057 0.000 2.175 42 M HA -0.046 4.434 4.480 -0.000 0.000 0.264 42 M C 2.228 178.557 176.300 0.048 0.000 1.063 42 M CA 1.739 57.074 55.300 0.059 0.000 1.119 42 M CB -0.317 32.323 32.600 0.066 0.000 1.377 42 M HN 0.318 nan 8.290 nan 0.000 0.415 43 A N 0.457 123.302 122.820 0.042 0.000 1.933 43 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 43 A C 2.273 179.875 177.584 0.030 0.000 1.175 43 A CA 2.124 54.181 52.037 0.034 0.000 0.628 43 A CB -0.881 18.137 19.000 0.030 0.000 0.814 43 A HN 0.592 nan 8.150 nan 0.000 0.444 44 S N -0.371 115.347 115.700 0.029 0.000 2.447 44 S HA 0.030 4.500 4.470 -0.000 0.000 0.233 44 S C 1.381 175.999 174.600 0.029 0.000 1.006 44 S CA 1.158 59.373 58.200 0.024 0.000 0.957 44 S CB -0.483 62.730 63.200 0.021 0.000 0.773 44 S HN 0.427 nan 8.310 nan 0.000 0.507 45 L N 0.945 122.192 121.223 0.041 0.000 2.629 45 L HA 0.404 4.744 4.340 -0.000 0.000 0.230 45 L C 1.759 178.656 176.870 0.045 0.000 1.151 45 L CA 0.288 55.158 54.840 0.050 0.000 0.924 45 L CB -0.283 41.821 42.059 0.075 0.000 1.137 45 L HN 0.589 nan 8.230 nan 0.000 0.457 46 G N -0.403 108.418 108.800 0.035 0.000 2.176 46 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.232 46 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.232 46 G C 0.299 175.217 174.900 0.030 0.000 0.986 46 G CA -0.076 45.042 45.100 0.030 0.000 0.643 46 G HN 0.072 nan 8.290 nan 0.000 0.522 47 V N 2.021 121.956 119.914 0.036 0.000 2.529 47 V HA 0.260 4.380 4.120 -0.000 0.000 0.292 47 V C 0.947 177.059 176.094 0.030 0.000 1.028 47 V CA 0.111 62.431 62.300 0.034 0.000 1.074 47 V CB 0.905 32.752 31.823 0.040 0.000 0.958 47 V HN 0.454 nan 8.190 nan 0.000 0.481 48 E N 3.673 123.888 120.200 0.025 0.000 2.392 48 E HA 0.071 4.421 4.350 -0.000 0.000 0.264 48 E C 0.786 177.402 176.600 0.028 0.000 1.024 48 E CA -0.217 56.197 56.400 0.023 0.000 0.903 48 E CB 0.958 30.670 29.700 0.019 0.000 0.963 48 E HN 0.656 nan 8.360 nan 0.000 0.432 49 E N 1.767 121.984 120.200 0.027 0.000 2.118 49 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 49 E C 1.022 177.641 176.600 0.033 0.000 0.992 49 E CA 0.815 57.234 56.400 0.031 0.000 0.804 49 E CB 0.045 29.761 29.700 0.027 0.000 0.741 49 E HN 0.377 nan 8.360 nan 0.000 0.458 50 N N 0.849 119.565 118.700 0.027 0.000 2.515 50 N HA -0.037 4.703 4.740 -0.000 0.000 0.185 50 N C 0.542 176.070 175.510 0.029 0.000 1.109 50 N CA 0.424 53.491 53.050 0.028 0.000 0.903 50 N CB 0.114 38.614 38.487 0.021 0.000 0.969 50 N HN 0.107 nan 8.380 nan 0.000 0.450 51 N N 0.371 119.088 118.700 0.029 0.000 2.251 51 N HA 0.212 4.952 4.740 -0.000 0.000 0.217 51 N C -0.406 175.126 175.510 0.037 0.000 1.124 51 N CA 0.040 53.105 53.050 0.025 0.000 0.843 51 N CB 0.989 39.486 38.487 0.017 0.000 1.024 51 N HN 0.223 nan 8.380 nan 0.000 0.501 52 I N 2.021 122.622 120.570 0.052 0.000 2.359 52 I HA 0.287 4.457 4.170 -0.000 0.000 0.284 52 I C -0.594 175.581 176.117 0.097 0.000 1.018 52 I CA -0.536 60.808 61.300 0.073 0.000 1.173 52 I CB 1.157 39.200 38.000 0.072 0.000 1.326 52 I HN -0.265 nan 8.210 nan 0.000 0.462 53 I N 6.856 127.508 120.570 0.137 0.000 2.336 53 I HA 0.414 4.584 4.170 -0.000 0.000 0.292 53 I C 0.010 176.283 176.117 0.260 0.000 0.991 53 I CA -0.601 60.819 61.300 0.199 0.000 1.227 53 I CB 1.452 39.603 38.000 0.251 0.000 1.366 53 I HN 0.304 nan 8.210 nan 0.000 0.466 54 I N 4.868 125.520 120.570 0.138 0.000 2.412 54 I HA 0.476 4.646 4.170 -0.000 0.000 0.296 54 I C 0.086 176.094 176.117 -0.181 0.000 0.987 54 I CA -0.562 60.762 61.300 0.040 0.000 1.180 54 I CB 1.589 39.627 38.000 0.064 0.000 1.340 54 I HN 0.566 nan 8.210 nan 0.000 0.455 55 E N 3.587 123.530 120.200 -0.429 0.000 2.393 55 E HA 0.718 5.068 4.350 -0.000 0.000 0.273 55 E C -1.051 175.217 176.600 -0.554 0.000 0.918 55 E CA -0.502 55.523 56.400 -0.626 0.000 0.773 55 E CB 2.107 31.040 29.700 -1.279 0.000 1.275 55 E HN 0.719 nan 8.360 nan 0.000 0.451 56 T N -0.763 113.512 114.554 -0.464 0.000 2.896 56 T HA 0.799 5.148 4.350 -0.000 0.000 0.297 56 T C -0.500 174.059 174.700 -0.234 0.000 1.108 56 T CA -0.289 61.531 62.100 -0.467 0.000 1.004 56 T CB 0.941 69.537 68.868 -0.454 0.000 1.159 56 T HN 0.784 nan 8.240 nan 0.000 0.499 57 V N -1.422 118.414 119.914 -0.130 0.000 3.130 57 V HA 0.725 4.845 4.120 -0.000 0.000 0.310 57 V C -2.460 173.673 176.094 0.065 0.000 1.158 57 V CA -2.500 59.790 62.300 -0.017 0.000 1.029 57 V CB 1.443 33.276 31.823 0.017 0.000 1.057 57 V HN 0.612 nan 8.190 nan 0.000 0.436 58 P HA 0.198 nan 4.420 nan 0.000 0.213 58 P C 0.632 178.130 177.300 0.330 0.000 1.170 58 P CA 1.779 64.999 63.100 0.201 0.000 0.889 58 P CB 0.050 31.867 31.700 0.195 0.000 0.782 59 G N -1.978 106.965 108.800 0.239 0.000 2.658 59 G HA2 0.351 4.310 3.960 -0.000 0.000 0.292 59 G HA3 0.351 4.310 3.960 -0.000 0.000 0.292 59 G C 0.639 175.575 174.900 0.061 0.000 1.320 59 G CA -0.165 45.015 45.100 0.133 0.000 0.933 59 G HN -0.153 nan 8.290 nan 0.000 0.476 60 S N -0.895 114.789 115.700 -0.027 0.000 2.400 60 S HA -0.173 4.297 4.470 -0.000 0.000 0.232 60 S C 1.741 176.355 174.600 0.023 0.000 1.025 60 S CA 1.279 59.473 58.200 -0.010 0.000 0.993 60 S CB -0.426 62.739 63.200 -0.058 0.000 0.808 60 S HN 0.530 nan 8.310 nan 0.000 0.478 61 Y N 2.109 122.356 120.300 -0.089 0.000 2.333 61 Y HA -0.154 4.396 4.550 -0.000 0.000 0.290 61 Y C 1.798 177.701 175.900 0.005 0.000 1.144 61 Y CA 1.363 59.430 58.100 -0.055 0.000 1.228 61 Y CB -0.006 38.405 38.460 -0.083 0.000 0.985 61 Y HN 0.173 nan 8.280 nan 0.000 0.542 62 E N -0.072 120.248 120.200 0.201 0.000 2.511 62 E HA -0.032 4.317 4.350 -0.000 0.000 0.196 62 E C 1.858 178.518 176.600 0.101 0.000 1.066 62 E CA 0.268 56.771 56.400 0.173 0.000 0.871 62 E CB -0.224 29.573 29.700 0.162 0.000 0.863 62 E HN 0.521 nan 8.360 nan 0.000 0.520 63 L N 0.563 121.813 121.223 0.045 0.000 2.017 63 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 63 L C -0.692 176.199 176.870 0.036 0.000 1.073 63 L CA 1.305 56.161 54.840 0.027 0.000 0.745 63 L CB -1.249 40.810 42.059 0.000 0.000 0.894 63 L HN 0.167 nan 8.230 nan 0.000 0.432 64 P HA -0.241 nan 4.420 nan 0.000 0.213 64 P C 1.386 178.769 177.300 0.137 0.000 1.170 64 P CA 1.568 64.700 63.100 0.053 0.000 0.898 64 P CB -0.192 31.513 31.700 0.009 0.000 0.787 65 W N 0.490 121.774 121.300 -0.027 0.000 2.436 65 W HA -0.041 4.619 4.660 -0.000 0.000 0.284 65 W C 2.042 178.577 176.519 0.026 0.000 1.225 65 W CA 1.384 58.731 57.345 0.003 0.000 1.271 65 W CB -0.653 28.814 29.460 0.012 0.000 1.114 65 W HN -0.058 nan 8.180 nan 0.000 0.559 66 G N 0.397 109.241 108.800 0.073 0.000 2.446 66 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 66 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 66 G C 1.395 176.278 174.900 -0.028 0.000 1.168 66 G CA 1.727 46.819 45.100 -0.015 0.000 0.771 66 G HN 0.218 nan 8.290 nan 0.000 0.551 67 T N 0.612 115.176 114.554 0.016 0.000 2.746 67 T HA -0.064 4.286 4.350 -0.000 0.000 0.267 67 T C 2.276 176.954 174.700 -0.037 0.000 1.039 67 T CA 1.351 63.495 62.100 0.073 0.000 1.142 67 T CB -0.142 68.758 68.868 0.054 0.000 0.866 67 T HN 0.179 nan 8.240 nan 0.000 0.444 68 K N 1.183 121.483 120.400 -0.165 0.000 2.044 68 K HA -0.134 4.186 4.320 -0.000 0.000 0.210 68 K C 2.245 178.623 176.600 -0.370 0.000 1.049 68 K CA 1.341 57.444 56.287 -0.306 0.000 0.927 68 K CB -0.113 32.092 32.500 -0.491 0.000 0.713 68 K HN 0.151 nan 8.250 nan 0.000 0.443 69 R N -0.282 119.928 120.500 -0.482 0.000 2.193 69 R HA -0.065 4.275 4.340 -0.000 0.000 0.213 69 R C 2.170 178.420 176.300 -0.083 0.000 1.055 69 R CA 0.454 56.347 56.100 -0.346 0.000 0.995 69 R CB -0.693 29.355 30.300 -0.419 0.000 0.893 69 R HN 0.257 nan 8.270 nan 0.000 0.459 70 F N 1.422 121.256 119.950 -0.193 0.000 2.146 70 F HA -0.101 4.426 4.527 -0.000 0.000 0.298 70 F C 2.027 177.763 175.800 -0.107 0.000 1.096 70 F CA 0.674 58.602 58.000 -0.121 0.000 1.275 70 F CB -0.548 38.394 39.000 -0.097 0.000 1.008 70 F HN -0.306 nan 8.300 nan 0.000 0.480 71 V N 0.715 120.530 119.914 -0.166 0.000 2.343 71 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 71 V C 2.255 178.244 176.094 -0.176 0.000 1.051 71 V CA 2.257 64.398 62.300 -0.265 0.000 1.036 71 V CB -0.675 31.028 31.823 -0.201 0.000 0.654 71 V HN 0.233 nan 8.190 nan 0.000 0.451 72 D N -0.385 119.932 120.400 -0.139 0.000 2.097 72 D HA -0.190 4.450 4.640 -0.000 0.000 0.195 72 D C 2.281 178.538 176.300 -0.072 0.000 0.989 72 D CA 1.466 55.401 54.000 -0.108 0.000 0.827 72 D CB -0.298 40.431 40.800 -0.119 0.000 0.966 72 D HN 0.330 nan 8.370 nan 0.000 0.456 73 R N 0.429 120.904 120.500 -0.043 0.000 2.083 73 R HA -0.148 4.191 4.340 -0.000 0.000 0.237 73 R C 2.142 178.432 176.300 -0.016 0.000 1.137 73 R CA 1.245 57.343 56.100 -0.003 0.000 0.951 73 R CB 0.076 30.410 30.300 0.057 0.000 0.851 73 R HN 0.112 nan 8.270 nan 0.000 0.434 74 Q N -0.155 119.612 119.800 -0.056 0.000 2.124 74 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 74 Q C 2.044 177.995 176.000 -0.082 0.000 0.977 74 Q CA 1.678 57.428 55.803 -0.088 0.000 0.850 74 Q CB -0.258 28.347 28.738 -0.222 0.000 0.901 74 Q HN 0.455 nan 8.270 nan 0.000 0.429 75 A N 1.108 123.872 122.820 -0.092 0.000 1.930 75 A HA -0.173 4.146 4.320 -0.000 0.000 0.217 75 A C 2.111 179.667 177.584 -0.047 0.000 1.175 75 A CA 1.593 53.587 52.037 -0.072 0.000 0.627 75 A CB -0.366 18.589 19.000 -0.076 0.000 0.815 75 A HN 0.253 nan 8.150 nan 0.000 0.443 76 K N -0.466 119.910 120.400 -0.040 0.000 2.211 76 K HA 0.060 4.379 4.320 -0.000 0.000 0.203 76 K C 1.503 178.093 176.600 -0.017 0.000 1.050 76 K CA 0.785 57.057 56.287 -0.025 0.000 0.945 76 K CB -0.213 32.275 32.500 -0.020 0.000 0.732 76 K HN 0.484 nan 8.250 nan 0.000 0.451 77 L N -0.412 120.802 121.223 -0.016 0.000 2.478 77 L HA 0.055 4.395 4.340 -0.000 0.000 0.223 77 L C 1.019 177.881 176.870 -0.013 0.000 1.140 77 L CA 0.632 55.466 54.840 -0.009 0.000 0.842 77 L CB 0.066 42.124 42.059 -0.001 0.000 0.953 77 L HN 0.515 nan 8.230 nan 0.000 0.452 78 G N 0.231 109.018 108.800 -0.022 0.000 2.137 78 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.237 78 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.237 78 G C 0.219 175.103 174.900 -0.025 0.000 1.002 78 G CA -0.124 44.962 45.100 -0.023 0.000 0.702 78 G HN 0.195 nan 8.290 nan 0.000 0.515 79 K N 0.588 120.968 120.400 -0.033 0.000 3.084 79 K HA 0.291 4.611 4.320 -0.000 0.000 0.172 79 K C -2.553 174.007 176.600 -0.066 0.000 1.078 79 K CA -1.527 54.738 56.287 -0.037 0.000 0.875 79 K CB 1.969 34.456 32.500 -0.022 0.000 1.064 79 K HN 0.347 nan 8.250 nan 0.000 0.597 80 P HA 0.060 nan 4.420 nan 0.000 0.269 80 P C 0.112 177.340 177.300 -0.120 0.000 1.209 80 P CA -0.149 62.888 63.100 -0.105 0.000 0.776 80 P CB 0.958 32.606 31.700 -0.086 0.000 0.876 81 L N 2.625 123.744 121.223 -0.173 0.000 2.395 81 L HA 0.182 4.522 4.340 -0.000 0.000 0.269 81 L C 1.486 178.283 176.870 -0.123 0.000 1.133 81 L CA -0.104 54.632 54.840 -0.173 0.000 0.812 81 L CB 0.282 42.175 42.059 -0.276 0.000 1.125 81 L HN 0.320 nan 8.230 nan 0.000 0.452 82 D N 0.826 121.173 120.400 -0.089 0.000 2.346 82 D HA 0.111 4.750 4.640 -0.000 0.000 0.206 82 D C 0.020 176.285 176.300 -0.058 0.000 1.001 82 D CA 0.794 54.753 54.000 -0.069 0.000 0.871 82 D CB 1.402 42.172 40.800 -0.049 0.000 0.943 82 D HN 0.207 nan 8.370 nan 0.000 0.518 83 V N 0.000 119.879 119.914 -0.060 0.000 3.177 83 V HA 0.416 4.536 4.120 -0.000 0.000 0.287 83 V C -1.978 174.093 176.094 -0.039 0.000 1.465 83 V CA -0.797 61.480 62.300 -0.037 0.000 1.020 83 V CB 2.503 34.321 31.823 -0.008 0.000 1.152 83 V HN -0.206 nan 8.190 nan 0.000 0.448 84 V N 6.193 126.095 119.914 -0.020 0.000 2.925 84 V HA 0.685 4.805 4.120 -0.000 0.000 0.311 84 V C -1.049 175.069 176.094 0.040 0.000 1.104 84 V CA -0.506 61.800 62.300 0.009 0.000 0.954 84 V CB 2.182 33.993 31.823 -0.019 0.000 1.022 84 V HN 0.788 nan 8.190 nan 0.000 0.427 85 I N 7.709 128.327 120.570 0.081 0.000 2.502 85 I HA 0.393 4.562 4.170 -0.000 0.000 0.276 85 I C -2.485 173.663 176.117 0.053 0.000 1.057 85 I CA -1.795 59.539 61.300 0.056 0.000 1.163 85 I CB 1.834 39.901 38.000 0.111 0.000 1.288 85 I HN 0.449 nan 8.210 nan 0.000 0.479 86 P HA 0.318 nan 4.420 nan 0.000 0.276 86 P C -0.563 176.676 177.300 -0.101 0.000 1.235 86 P CA 0.124 63.217 63.100 -0.012 0.000 0.772 86 P CB 1.329 33.015 31.700 -0.024 0.000 0.871 87 I N 2.500 123.061 120.570 -0.014 0.000 2.466 87 I HA 0.654 4.823 4.170 -0.000 0.000 0.289 87 I C 0.450 176.585 176.117 0.030 0.000 1.026 87 I CA -0.376 60.911 61.300 -0.020 0.000 1.078 87 I CB 2.411 40.502 38.000 0.152 0.000 1.249 87 I HN 0.420 nan 8.210 nan 0.000 0.429 88 G N 4.524 113.305 108.800 -0.032 0.000 2.704 88 G HA2 0.662 4.622 3.960 -0.000 0.000 0.293 88 G HA3 0.662 4.622 3.960 -0.000 0.000 0.293 88 G C -1.881 173.033 174.900 0.024 0.000 1.421 88 G CA -0.432 44.681 45.100 0.021 0.000 0.870 88 G HN 0.266 nan 8.290 nan 0.000 0.492 89 V N 1.179 121.137 119.914 0.074 0.000 2.409 89 V HA 0.488 4.608 4.120 -0.000 0.000 0.290 89 V C -0.394 175.766 176.094 0.110 0.000 1.017 89 V CA -0.478 61.879 62.300 0.095 0.000 0.841 89 V CB 1.207 33.099 31.823 0.115 0.000 1.003 89 V HN 0.588 nan 8.190 nan 0.000 0.426 90 L N 6.235 127.533 121.223 0.125 0.000 2.313 90 L HA 0.656 4.996 4.340 -0.000 0.000 0.283 90 L C -0.689 176.393 176.870 0.352 0.000 1.013 90 L CA -0.272 54.691 54.840 0.205 0.000 0.816 90 L CB 1.843 43.980 42.059 0.129 0.000 1.236 90 L HN 0.490 nan 8.230 nan 0.000 0.419 91 I N 3.092 123.818 120.570 0.259 0.000 2.466 91 I HA 0.275 4.445 4.170 -0.000 0.000 0.289 91 I C -0.180 175.834 176.117 -0.170 0.000 1.026 91 I CA -1.008 60.312 61.300 0.032 0.000 1.078 91 I CB 1.998 40.023 38.000 0.041 0.000 1.249 91 I HN 0.417 nan 8.210 nan 0.000 0.429 92 K N 4.238 124.172 120.400 -0.777 0.000 2.489 92 K HA 0.295 4.615 4.320 -0.000 0.000 0.278 92 K C 0.168 176.624 176.600 -0.240 0.000 1.000 92 K CA 0.465 56.273 56.287 -0.798 0.000 1.012 92 K CB 0.550 32.480 32.500 -0.950 0.000 0.903 92 K HN 0.731 nan 8.250 nan 0.000 0.485 93 G N 1.164 109.918 108.800 -0.076 0.000 3.175 93 G HA2 0.153 4.112 3.960 -0.000 0.000 0.153 93 G HA3 0.153 4.112 3.960 -0.000 0.000 0.153 93 G C 0.033 174.932 174.900 -0.002 0.000 1.216 93 G CA -0.253 44.846 45.100 -0.002 0.000 0.943 93 G HN 0.561 nan 8.290 nan 0.000 0.611 94 S N -0.554 115.161 115.700 0.025 0.000 2.486 94 S HA 0.127 4.597 4.470 -0.000 0.000 0.220 94 S C 1.435 176.058 174.600 0.038 0.000 1.011 94 S CA 0.973 59.186 58.200 0.021 0.000 0.921 94 S CB -0.061 63.150 63.200 0.019 0.000 0.785 94 S HN 0.918 nan 8.310 nan 0.000 0.517 95 T N -0.662 113.929 114.554 0.062 0.000 2.892 95 T HA 0.404 4.754 4.350 -0.000 0.000 0.280 95 T C 0.765 175.545 174.700 0.134 0.000 1.004 95 T CA -0.655 61.496 62.100 0.086 0.000 0.950 95 T CB 0.411 69.319 68.868 0.068 0.000 1.309 95 T HN -0.142 nan 8.240 nan 0.000 0.592 96 M N 0.015 119.723 119.600 0.179 0.000 2.494 96 M HA 0.168 4.647 4.480 -0.000 0.000 0.232 96 M C 1.686 178.137 176.300 0.251 0.000 1.137 96 M CA 0.276 55.675 55.300 0.165 0.000 1.012 96 M CB -1.804 30.907 32.600 0.186 0.000 1.567 96 M HN 0.767 nan 8.290 nan 0.000 0.486 97 H N -0.560 118.608 119.070 0.164 0.000 2.353 97 H HA -0.237 4.318 4.556 -0.000 0.000 0.298 97 H C 1.923 177.320 175.328 0.115 0.000 1.103 97 H CA 1.809 57.947 56.048 0.150 0.000 1.293 97 H CB 0.044 29.858 29.762 0.087 0.000 1.372 97 H HN 0.359 nan 8.280 nan 0.000 0.501 98 F N 2.111 122.101 119.950 0.066 0.000 2.065 98 F HA -0.237 4.290 4.527 -0.000 0.000 0.298 98 F C 2.142 177.903 175.800 -0.066 0.000 1.112 98 F CA 1.904 59.893 58.000 -0.019 0.000 1.212 98 F CB -0.202 38.793 39.000 -0.008 0.000 0.975 98 F HN 0.070 nan 8.300 nan 0.000 0.476 99 E N -0.374 119.738 120.200 -0.146 0.000 2.051 99 E HA -0.208 4.141 4.350 -0.000 0.000 0.192 99 E C 2.004 178.369 176.600 -0.391 0.000 0.991 99 E CA 2.035 58.209 56.400 -0.377 0.000 0.799 99 E CB -0.723 28.753 29.700 -0.373 0.000 0.748 99 E HN 0.561 nan 8.360 nan 0.000 0.449 100 Y N 0.217 120.478 120.300 -0.065 0.000 2.200 100 Y HA -0.099 4.450 4.550 -0.000 0.000 0.290 100 Y C 2.087 177.933 175.900 -0.091 0.000 1.137 100 Y CA 0.772 58.833 58.100 -0.064 0.000 1.163 100 Y CB -0.430 38.008 38.460 -0.037 0.000 0.988 100 Y HN 0.035 nan 8.280 nan 0.000 0.518 101 I N -1.190 119.356 120.570 -0.040 0.000 2.202 101 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 101 I C 2.348 178.404 176.117 -0.102 0.000 1.091 101 I CA 1.362 62.642 61.300 -0.034 0.000 1.368 101 I CB -0.559 37.368 38.000 -0.122 0.000 1.058 101 I HN 0.045 nan 8.210 nan 0.000 0.410 102 S N 0.401 115.946 115.700 -0.259 0.000 2.359 102 S HA -0.266 4.204 4.470 -0.000 0.000 0.224 102 S C 1.702 176.229 174.600 -0.123 0.000 1.035 102 S CA 1.994 60.032 58.200 -0.270 0.000 1.018 102 S CB -0.402 62.459 63.200 -0.565 0.000 0.876 102 S HN 0.495 nan 8.310 nan 0.000 0.448 103 D N 1.365 121.706 120.400 -0.098 0.000 2.084 103 D HA -0.103 4.536 4.640 -0.000 0.000 0.194 103 D C 2.252 178.620 176.300 0.114 0.000 0.990 103 D CA 1.823 55.842 54.000 0.031 0.000 0.826 103 D CB -0.359 40.460 40.800 0.031 0.000 0.971 103 D HN 0.440 nan 8.370 nan 0.000 0.453 104 S N -1.483 114.248 115.700 0.052 0.000 2.383 104 S HA -0.114 4.356 4.470 -0.000 0.000 0.227 104 S C 2.068 176.638 174.600 -0.049 0.000 1.026 104 S CA 1.526 59.735 58.200 0.015 0.000 0.981 104 S CB -0.826 62.379 63.200 0.009 0.000 0.818 104 S HN 0.226 nan 8.310 nan 0.000 0.472 105 T N 2.279 116.781 114.554 -0.086 0.000 2.777 105 T HA -0.060 4.290 4.350 -0.000 0.000 0.266 105 T C 1.999 176.689 174.700 -0.017 0.000 1.040 105 T CA 1.896 63.934 62.100 -0.102 0.000 1.141 105 T CB -0.994 67.816 68.868 -0.096 0.000 0.868 105 T HN 0.557 nan 8.240 nan 0.000 0.444 106 T N 0.995 115.554 114.554 0.009 0.000 2.708 106 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 106 T C 1.781 176.378 174.700 -0.171 0.000 1.037 106 T CA 1.523 63.591 62.100 -0.054 0.000 1.146 106 T CB -0.463 68.296 68.868 -0.182 0.000 0.865 106 T HN 0.527 nan 8.240 nan 0.000 0.435 107 H N 0.896 119.902 119.070 -0.106 0.000 2.353 107 H HA 0.122 4.678 4.556 -0.000 0.000 0.300 107 H C 2.435 177.714 175.328 -0.082 0.000 1.090 107 H CA 1.407 57.395 56.048 -0.100 0.000 1.327 107 H CB -0.333 29.382 29.762 -0.079 0.000 1.383 107 H HN 0.383 nan 8.280 nan 0.000 0.508 108 A N 0.566 123.410 122.820 0.039 0.000 1.902 108 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 108 A C 2.310 179.890 177.584 -0.007 0.000 1.181 108 A CA 1.309 53.346 52.037 -0.000 0.000 0.623 108 A CB -0.731 18.238 19.000 -0.051 0.000 0.818 108 A HN 0.333 nan 8.150 nan 0.000 0.443 109 L N -1.627 119.587 121.223 -0.014 0.000 2.046 109 L HA -0.203 4.136 4.340 -0.000 0.000 0.208 109 L C 2.756 179.606 176.870 -0.033 0.000 1.077 109 L CA 1.746 56.584 54.840 -0.004 0.000 0.747 109 L CB -0.486 41.600 42.059 0.046 0.000 0.896 109 L HN 0.530 nan 8.230 nan 0.000 0.432 110 M N 0.401 119.951 119.600 -0.083 0.000 2.086 110 M HA -0.190 4.290 4.480 -0.000 0.000 0.261 110 M C 1.794 178.057 176.300 -0.061 0.000 1.067 110 M CA 1.844 57.078 55.300 -0.110 0.000 1.116 110 M CB -0.497 31.990 32.600 -0.188 0.000 1.348 110 M HN 0.107 nan 8.290 nan 0.000 0.407 111 N N 0.145 118.826 118.700 -0.032 0.000 2.494 111 N HA -0.051 4.689 4.740 -0.000 0.000 0.182 111 N C 1.489 176.996 175.510 -0.005 0.000 1.076 111 N CA 0.676 53.719 53.050 -0.011 0.000 0.908 111 N CB -0.380 38.113 38.487 0.010 0.000 0.967 111 N HN 0.354 nan 8.380 nan 0.000 0.449 112 L N 1.517 122.737 121.223 -0.005 0.000 2.217 112 L HA -0.058 4.282 4.340 -0.000 0.000 0.211 112 L C 1.970 178.832 176.870 -0.014 0.000 1.107 112 L CA 1.327 56.169 54.840 0.002 0.000 0.783 112 L CB -0.320 41.742 42.059 0.005 0.000 0.919 112 L HN 0.085 nan 8.230 nan 0.000 0.442 113 Q N -0.549 119.235 119.800 -0.026 0.000 2.096 113 Q HA -0.291 4.049 4.340 -0.000 0.000 0.204 113 Q C 2.055 178.036 176.000 -0.032 0.000 0.982 113 Q CA 1.991 57.774 55.803 -0.034 0.000 0.850 113 Q CB -0.258 28.454 28.738 -0.044 0.000 0.901 113 Q HN 0.662 nan 8.270 nan 0.000 0.422 114 E N 1.034 121.219 120.200 -0.026 0.000 2.106 114 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 114 E C 1.693 178.283 176.600 -0.017 0.000 0.984 114 E CA 0.860 57.247 56.400 -0.021 0.000 0.806 114 E CB 0.225 29.915 29.700 -0.016 0.000 0.750 114 E HN 0.230 nan 8.360 nan 0.000 0.458 115 K N 0.126 120.520 120.400 -0.011 0.000 2.062 115 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 115 K C 2.191 178.775 176.600 -0.026 0.000 1.051 115 K CA 1.476 57.759 56.287 -0.006 0.000 0.941 115 K CB 0.013 32.523 32.500 0.016 0.000 0.719 115 K HN 0.197 nan 8.250 nan 0.000 0.440 116 V N -1.353 118.538 119.914 -0.039 0.000 3.541 116 V HA 0.031 4.151 4.120 -0.000 0.000 0.267 116 V C 0.126 176.184 176.094 -0.060 0.000 1.213 116 V CA 0.534 62.798 62.300 -0.061 0.000 1.149 116 V CB -0.638 31.140 31.823 -0.075 0.000 0.822 116 V HN 0.299 nan 8.190 nan 0.000 0.462 117 D N 0.815 121.186 120.400 -0.048 0.000 2.708 117 D HA -0.204 4.436 4.640 -0.000 0.000 0.236 117 D C -0.093 176.173 176.300 -0.056 0.000 1.146 117 D CA 1.666 55.638 54.000 -0.048 0.000 0.662 117 D CB -1.055 39.716 40.800 -0.049 0.000 1.059 117 D HN 0.970 nan 8.370 nan 0.000 0.428 118 M N -4.133 115.436 119.600 -0.052 0.000 2.773 118 M HA 0.669 5.149 4.480 -0.000 0.000 0.270 118 M C -3.013 173.266 176.300 -0.035 0.000 1.238 118 M CA -1.882 53.390 55.300 -0.047 0.000 0.832 118 M CB 1.816 34.378 32.600 -0.063 0.000 1.672 118 M HN -0.346 nan 8.290 nan 0.000 0.480 119 P HA 0.317 nan 4.420 nan 0.000 0.271 119 P C -1.165 176.126 177.300 -0.015 0.000 1.216 119 P CA -0.354 62.740 63.100 -0.010 0.000 0.776 119 P CB 0.863 32.577 31.700 0.022 0.000 0.881 120 V N 5.108 125.012 119.914 -0.016 0.000 2.349 120 V HA 0.219 4.339 4.120 -0.000 0.000 0.284 120 V C 0.234 176.326 176.094 -0.004 0.000 1.014 120 V CA -0.720 61.574 62.300 -0.011 0.000 0.826 120 V CB 1.062 32.877 31.823 -0.013 0.000 1.009 120 V HN 0.412 nan 8.190 nan 0.000 0.431 121 I N 4.207 124.773 120.570 -0.007 0.000 2.634 121 I HA 0.174 4.344 4.170 -0.000 0.000 0.284 121 I C 0.075 176.140 176.117 -0.086 0.000 1.124 121 I CA -0.145 61.141 61.300 -0.024 0.000 1.417 121 I CB 0.511 38.509 38.000 -0.004 0.000 1.396 121 I HN 0.539 nan 8.210 nan 0.000 0.571 122 F N 5.011 124.775 119.950 -0.309 0.000 2.462 122 F HA 0.482 5.009 4.527 -0.000 0.000 0.354 122 F C 0.951 176.250 175.800 -0.835 0.000 1.192 122 F CA -0.915 56.843 58.000 -0.403 0.000 1.173 122 F CB 0.326 39.172 39.000 -0.257 0.000 1.402 122 F HN 0.476 nan 8.300 nan 0.000 0.595 123 G N 6.298 114.364 108.800 -1.222 0.000 3.820 123 G HA2 0.262 4.222 3.960 -0.000 0.000 0.293 123 G HA3 0.262 4.222 3.960 -0.000 0.000 0.293 123 G C -0.786 173.340 174.900 -1.290 0.000 1.152 123 G CA -0.219 43.654 45.100 -2.045 0.000 0.921 123 G HN 0.478 nan 8.290 nan 0.000 0.544 124 L N 1.236 121.670 121.223 -1.316 0.000 2.265 124 L HA 0.526 4.866 4.340 -0.000 0.000 0.289 124 L C -0.163 176.403 176.870 -0.508 0.000 1.033 124 L CA -0.746 53.625 54.840 -0.781 0.000 0.814 124 L CB 0.948 42.558 42.059 -0.748 0.000 1.203 124 L HN -0.031 nan 8.230 nan 0.000 0.423 125 L N 4.593 125.741 121.223 -0.125 0.000 2.331 125 L HA 0.419 4.759 4.340 -0.000 0.000 0.278 125 L C 0.195 177.104 176.870 0.065 0.000 1.106 125 L CA -0.367 54.492 54.840 0.032 0.000 0.824 125 L CB 1.081 43.200 42.059 0.099 0.000 1.142 125 L HN 0.709 nan 8.230 nan 0.000 0.443 126 T N -0.919 113.717 114.554 0.137 0.000 3.241 126 T HA 0.398 4.748 4.350 -0.000 0.000 0.387 126 T C -0.391 174.544 174.700 0.391 0.000 1.451 126 T CA -0.633 61.629 62.100 0.270 0.000 1.363 126 T CB 0.138 69.082 68.868 0.126 0.000 1.074 126 T HN 0.412 nan 8.240 nan 0.000 0.598 127 C N 3.891 123.379 119.300 0.314 0.000 2.366 127 C HA 0.504 4.963 4.460 -0.000 0.000 0.345 127 C C 1.883 176.795 174.990 -0.131 0.000 1.209 127 C CA -0.936 58.140 59.018 0.097 0.000 2.050 127 C CB 0.866 28.631 27.740 0.042 0.000 2.359 127 C HN 0.811 nan 8.230 nan 0.000 0.527 128 M N 1.366 120.884 119.600 -0.138 0.000 2.447 128 M HA 0.055 4.535 4.480 -0.000 0.000 0.264 128 M C 0.980 177.162 176.300 -0.197 0.000 1.095 128 M CA 0.914 56.061 55.300 -0.255 0.000 1.125 128 M CB -1.438 31.081 32.600 -0.134 0.000 1.389 128 M HN 0.933 nan 8.290 nan 0.000 0.459 129 T N -3.901 110.584 114.554 -0.115 0.000 2.883 129 T HA 0.339 4.689 4.350 -0.000 0.000 0.301 129 T C 0.569 175.239 174.700 -0.049 0.000 1.158 129 T CA -0.752 61.300 62.100 -0.079 0.000 1.007 129 T CB 2.536 71.370 68.868 -0.057 0.000 1.186 129 T HN 0.188 nan 8.240 nan 0.000 0.499 130 E N 0.179 120.359 120.200 -0.034 0.000 2.077 130 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 130 E C 1.637 178.219 176.600 -0.030 0.000 0.989 130 E CA 1.220 57.609 56.400 -0.018 0.000 0.800 130 E CB 0.022 29.717 29.700 -0.008 0.000 0.746 130 E HN 0.665 nan 8.360 nan 0.000 0.452 131 E N 0.521 120.698 120.200 -0.037 0.000 2.118 131 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 131 E C 2.116 178.683 176.600 -0.054 0.000 0.992 131 E CA 1.152 57.524 56.400 -0.047 0.000 0.804 131 E CB -0.103 29.571 29.700 -0.043 0.000 0.741 131 E HN 0.465 nan 8.360 nan 0.000 0.458 132 Q N -0.107 119.664 119.800 -0.048 0.000 2.084 132 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 132 Q C 2.138 178.094 176.000 -0.072 0.000 0.978 132 Q CA 1.528 57.300 55.803 -0.053 0.000 0.844 132 Q CB -0.149 28.569 28.738 -0.035 0.000 0.898 132 Q HN 0.225 nan 8.270 nan 0.000 0.426 133 A N 0.694 123.483 122.820 -0.051 0.000 1.873 133 A HA -0.151 4.168 4.320 -0.000 0.000 0.215 133 A C 2.059 179.595 177.584 -0.080 0.000 1.186 133 A CA 1.035 53.043 52.037 -0.049 0.000 0.616 133 A CB -0.681 18.317 19.000 -0.003 0.000 0.823 133 A HN 0.286 nan 8.150 nan 0.000 0.442 134 L N -0.627 120.554 121.223 -0.071 0.000 2.042 134 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 134 L C 3.100 179.900 176.870 -0.117 0.000 1.076 134 L CA 1.206 55.995 54.840 -0.085 0.000 0.749 134 L CB -0.567 41.444 42.059 -0.080 0.000 0.893 134 L HN 0.440 nan 8.230 nan 0.000 0.432 135 A N 0.116 122.863 122.820 -0.122 0.000 1.933 135 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 135 A C 2.301 179.767 177.584 -0.196 0.000 1.175 135 A CA 1.517 53.477 52.037 -0.129 0.000 0.628 135 A CB -0.474 18.467 19.000 -0.098 0.000 0.814 135 A HN 0.351 nan 8.150 nan 0.000 0.444 136 R N -0.788 119.538 120.500 -0.290 0.000 2.323 136 R HA 0.176 4.516 4.340 -0.000 0.000 0.198 136 R C 1.374 177.396 176.300 -0.463 0.000 0.988 136 R CA 0.606 56.356 56.100 -0.583 0.000 1.041 136 R CB -0.113 29.774 30.300 -0.688 0.000 0.926 136 R HN 0.463 nan 8.270 nan 0.000 0.476 137 A N -0.275 122.393 122.820 -0.254 0.000 2.470 137 A HA 0.346 4.666 4.320 -0.000 0.000 0.251 137 A C 1.175 178.695 177.584 -0.107 0.000 1.245 137 A CA 0.303 52.230 52.037 -0.183 0.000 0.932 137 A CB 0.344 19.273 19.000 -0.118 0.000 1.037 137 A HN 0.290 nan 8.150 nan 0.000 0.522 138 G N 0.495 109.242 108.800 -0.088 0.000 2.160 138 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.251 138 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.251 138 G C 0.545 175.490 174.900 0.074 0.000 1.008 138 G CA 0.680 45.797 45.100 0.029 0.000 0.724 138 G HN 1.392 nan 8.290 nan 0.000 0.514 139 I N -2.091 118.453 120.570 -0.044 0.000 4.102 139 I HA 0.304 4.473 4.170 -0.000 0.000 0.325 139 I C 0.277 176.269 176.117 -0.209 0.000 1.471 139 I CA -0.303 60.948 61.300 -0.082 0.000 1.133 139 I CB 0.182 38.162 38.000 -0.034 0.000 1.184 139 I HN 0.052 nan 8.210 nan 0.000 0.451 140 D N 1.606 121.853 120.400 -0.255 0.000 2.357 140 D HA -0.007 4.633 4.640 -0.000 0.000 0.242 140 D C 0.698 176.761 176.300 -0.396 0.000 1.153 140 D CA -0.094 53.760 54.000 -0.244 0.000 0.918 140 D CB 1.131 41.831 40.800 -0.167 0.000 1.181 140 D HN 0.369 nan 8.370 nan 0.000 0.435 141 E N 0.640 120.697 120.200 -0.239 0.000 2.085 141 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 141 E C 1.777 178.263 176.600 -0.190 0.000 0.994 141 E CA 1.554 57.834 56.400 -0.201 0.000 0.801 141 E CB -0.218 29.426 29.700 -0.093 0.000 0.743 141 E HN 0.617 nan 8.360 nan 0.000 0.453 142 A N 0.804 123.539 122.820 -0.141 0.000 2.167 142 A HA -0.099 4.221 4.320 -0.000 0.000 0.214 142 A C 0.058 177.657 177.584 0.025 0.000 1.151 142 A CA 0.259 52.271 52.037 -0.042 0.000 0.735 142 A CB -0.360 18.624 19.000 -0.026 0.000 0.802 142 A HN 0.325 nan 8.150 nan 0.000 0.467 143 H N -0.065 119.004 119.070 -0.003 0.000 2.604 143 H HA -0.152 4.403 4.556 -0.000 0.000 0.321 143 H C 1.479 176.815 175.328 0.013 0.000 1.132 143 H CA 0.913 56.962 56.048 0.002 0.000 1.129 143 H CB -1.747 28.018 29.762 0.006 0.000 1.526 143 H HN 0.744 nan 8.280 nan 0.000 0.415 144 S N -1.773 113.964 115.700 0.062 0.000 2.489 144 S HA 0.100 4.570 4.470 -0.000 0.000 0.228 144 S C 1.339 175.984 174.600 0.075 0.000 0.995 144 S CA 0.675 58.908 58.200 0.055 0.000 0.934 144 S CB 0.585 63.795 63.200 0.017 0.000 0.771 144 S HN 0.394 nan 8.310 nan 0.000 0.522 145 M N 0.412 120.061 119.600 0.082 0.000 2.307 145 M HA 0.447 4.927 4.480 -0.000 0.000 0.256 145 M C -0.191 176.227 176.300 0.196 0.000 1.685 145 M CA -0.823 54.554 55.300 0.128 0.000 1.764 145 M CB 0.848 33.474 32.600 0.044 0.000 1.565 145 M HN 0.421 nan 8.290 nan 0.000 0.894 146 H N -0.417 118.714 119.070 0.100 0.000 2.981 146 H HA 0.359 4.915 4.556 -0.000 0.000 0.327 146 H C -1.893 173.490 175.328 0.093 0.000 1.342 146 H CA -0.869 55.228 56.048 0.081 0.000 1.123 146 H CB 0.638 30.429 29.762 0.049 0.000 1.851 146 H HN 0.435 nan 8.280 nan 0.000 0.531 147 N N 0.917 119.635 118.700 0.030 0.000 2.399 147 N HA 0.016 4.756 4.740 -0.000 0.000 0.259 147 N C 0.535 175.947 175.510 -0.163 0.000 1.160 147 N CA 0.248 53.237 53.050 -0.102 0.000 0.946 147 N CB -0.281 38.175 38.487 -0.051 0.000 1.156 147 N HN 0.579 nan 8.380 nan 0.000 0.489 148 H N 1.900 120.602 119.070 -0.612 0.000 2.521 148 H HA -0.055 4.501 4.556 -0.000 0.000 0.286 148 H C 1.567 176.109 175.328 -1.310 0.000 1.034 148 H CA 0.585 56.144 56.048 -0.815 0.000 1.278 148 H CB 0.480 29.780 29.762 -0.769 0.000 1.386 148 H HN 0.685 nan 8.280 nan 0.000 0.567 149 G N 1.216 109.454 108.800 -0.936 0.000 2.442 149 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.219 149 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.219 149 G C 1.421 176.154 174.900 -0.278 0.000 1.141 149 G CA 0.733 45.441 45.100 -0.652 0.000 0.763 149 G HN 0.461 nan 8.290 nan 0.000 0.554 150 E N 0.617 120.708 120.200 -0.181 0.000 2.085 150 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 150 E C 2.133 178.719 176.600 -0.024 0.000 0.994 150 E CA 1.165 57.536 56.400 -0.049 0.000 0.801 150 E CB -0.077 29.622 29.700 -0.001 0.000 0.743 150 E HN 0.340 nan 8.360 nan 0.000 0.453 151 D N -0.024 120.325 120.400 -0.085 0.000 2.144 151 D HA -0.164 4.476 4.640 -0.000 0.000 0.199 151 D C 1.686 178.091 176.300 0.175 0.000 0.984 151 D CA 0.810 54.817 54.000 0.011 0.000 0.834 151 D CB -0.255 40.533 40.800 -0.020 0.000 0.955 151 D HN 0.328 nan 8.370 nan 0.000 0.465 152 W N 1.456 122.796 121.300 0.065 0.000 2.388 152 W HA 0.074 4.733 4.660 -0.000 0.000 0.294 152 W C 2.564 179.115 176.519 0.053 0.000 1.212 152 W CA 0.724 58.104 57.345 0.058 0.000 1.271 152 W CB -1.514 27.977 29.460 0.052 0.000 1.126 152 W HN 0.010 nan 8.180 nan 0.000 0.535 153 G N 0.624 109.575 108.800 0.253 0.000 2.446 153 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.217 153 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.217 153 G C 1.828 176.805 174.900 0.128 0.000 1.168 153 G CA 2.110 47.307 45.100 0.161 0.000 0.771 153 G HN 0.256 nan 8.290 nan 0.000 0.551 154 A N 1.183 124.073 122.820 0.118 0.000 1.902 154 A HA 0.228 4.548 4.320 -0.000 0.000 0.217 154 A C 2.825 180.466 177.584 0.095 0.000 1.181 154 A CA 2.401 54.501 52.037 0.105 0.000 0.623 154 A CB -0.835 18.224 19.000 0.099 0.000 0.818 154 A HN 0.849 nan 8.150 nan 0.000 0.443 155 A N -0.262 122.631 122.820 0.122 0.000 1.933 155 A HA 0.183 4.503 4.320 -0.000 0.000 0.218 155 A C 2.480 180.100 177.584 0.060 0.000 1.175 155 A CA 1.982 54.076 52.037 0.095 0.000 0.628 155 A CB -0.940 18.148 19.000 0.147 0.000 0.814 155 A HN 1.048 nan 8.150 nan 0.000 0.444 156 A N -0.480 122.392 122.820 0.087 0.000 1.902 156 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 156 A C 2.232 179.828 177.584 0.020 0.000 1.181 156 A CA 1.843 53.915 52.037 0.059 0.000 0.623 156 A CB -0.927 18.122 19.000 0.081 0.000 0.818 156 A HN 0.384 nan 8.150 nan 0.000 0.443 157 V N 0.023 119.950 119.914 0.022 0.000 2.295 157 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 157 V C 2.551 178.576 176.094 -0.114 0.000 1.049 157 V CA 2.343 64.642 62.300 -0.002 0.000 1.024 157 V CB -0.748 31.108 31.823 0.055 0.000 0.648 157 V HN 0.801 nan 8.190 nan 0.000 0.447 158 E N -0.296 119.762 120.200 -0.236 0.000 2.051 158 E HA -0.249 4.101 4.350 -0.000 0.000 0.192 158 E C 2.302 178.678 176.600 -0.374 0.000 0.991 158 E CA 1.553 57.553 56.400 -0.666 0.000 0.799 158 E CB -0.095 29.198 29.700 -0.678 0.000 0.748 158 E HN 0.354 nan 8.360 nan 0.000 0.449 159 M N 0.392 119.924 119.600 -0.114 0.000 2.159 159 M HA -0.091 4.389 4.480 -0.000 0.000 0.263 159 M C 2.377 178.702 176.300 0.040 0.000 1.063 159 M CA 1.445 56.790 55.300 0.075 0.000 1.110 159 M CB -1.080 31.590 32.600 0.116 0.000 1.374 159 M HN 0.262 nan 8.290 nan 0.000 0.411 160 A N -0.256 122.550 122.820 -0.022 0.000 1.898 160 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 160 A C 2.453 180.008 177.584 -0.048 0.000 1.181 160 A CA 1.475 53.500 52.037 -0.021 0.000 0.620 160 A CB -0.867 18.121 19.000 -0.021 0.000 0.819 160 A HN 0.276 nan 8.150 nan 0.000 0.442 161 V N 0.093 119.956 119.914 -0.085 0.000 2.358 161 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 161 V C 2.532 178.566 176.094 -0.100 0.000 1.047 161 V CA 2.392 64.654 62.300 -0.063 0.000 1.035 161 V CB -0.495 31.324 31.823 -0.007 0.000 0.658 161 V HN 0.673 nan 8.190 nan 0.000 0.452 162 K N -1.184 119.059 120.400 -0.261 0.000 2.211 162 K HA 0.046 4.366 4.320 -0.000 0.000 0.201 162 K C 1.386 177.727 176.600 -0.432 0.000 1.052 162 K CA 1.135 57.143 56.287 -0.465 0.000 0.973 162 K CB 0.163 32.133 32.500 -0.884 0.000 0.766 162 K HN 0.488 nan 8.250 nan 0.000 0.466 163 F N -0.148 119.853 119.950 0.084 0.000 2.781 163 F HA 0.308 4.835 4.527 -0.000 0.000 0.322 163 F C 0.967 176.739 175.800 -0.047 0.000 1.108 163 F CA -0.872 57.203 58.000 0.124 0.000 1.179 163 F CB 0.859 39.909 39.000 0.084 0.000 1.072 163 F HN -0.050 nan 8.300 nan 0.000 0.545 164 G N 0.550 109.375 108.800 0.042 0.000 2.667 164 G HA2 0.031 3.990 3.960 -0.000 0.000 0.250 164 G HA3 0.031 3.990 3.960 -0.000 0.000 0.250 164 G C 0.923 175.714 174.900 -0.182 0.000 1.212 164 G CA -0.184 44.886 45.100 -0.050 0.000 0.874 164 G HN 0.088 nan 8.290 nan 0.000 0.561 165 K N 0.005 120.310 120.400 -0.157 0.000 2.113 165 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 165 K C 1.736 178.191 176.600 -0.242 0.000 1.047 165 K CA 1.851 58.019 56.287 -0.198 0.000 0.928 165 K CB -0.025 32.400 32.500 -0.126 0.000 0.716 165 K HN 0.428 nan 8.250 nan 0.000 0.446 166 N N -0.352 118.240 118.700 -0.179 0.000 2.322 166 N HA 0.095 4.834 4.740 -0.000 0.000 0.194 166 N C 0.775 176.197 175.510 -0.147 0.000 1.126 166 N CA 0.711 53.675 53.050 -0.144 0.000 0.845 166 N CB 0.541 38.977 38.487 -0.084 0.000 0.976 166 N HN 0.277 nan 8.380 nan 0.000 0.475 167 A N 0.302 122.989 122.820 -0.223 0.000 2.014 167 A HA 0.147 4.466 4.320 -0.000 0.000 0.218 167 A C 0.518 178.124 177.584 0.037 0.000 1.163 167 A CA 0.937 52.919 52.037 -0.091 0.000 0.652 167 A CB -0.225 18.756 19.000 -0.032 0.000 0.808 167 A HN 0.313 nan 8.150 nan 0.000 0.449 168 F N 0.000 119.955 119.950 0.008 0.000 2.286 168 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 168 F CA 0.000 58.006 58.000 0.010 0.000 1.383 168 F CB 0.000 39.009 39.000 0.015 0.000 1.145 168 F HN 0.000 nan 8.300 nan 0.000 0.574