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 1h48_1_C DATA FIRST_RESID -1 DATA SEQUENCE LEMRIGHGFD VHAFGGEGPI IIGGVRIPYE KGLLAHSDGD VALHALTDAL DATA SEQUENCE LGAAALGDIG KLFPDTDPAF KGADSRELLR EAWRRIQAKG YTLGNVDVTI DATA SEQUENCE IAQAPKMLPH IPQMRVFIAE DLGCHMDDVN VKATTTEKLG FTGRGEGIAC DATA SEQUENCE EAVALLIKA 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 L HA 0.000 nan 4.340 nan 0.000 0.249 -1 L C 0.000 176.892 176.870 0.036 0.000 1.165 -1 L CA 0.000 54.859 54.840 0.031 0.000 0.813 -1 L CB 0.000 42.074 42.059 0.025 0.000 0.961 0 E N 4.025 124.257 120.200 0.054 0.000 2.304 0 E HA 0.600 4.950 4.350 0.000 0.000 0.277 0 E C -1.602 175.059 176.600 0.103 0.000 0.898 0 E CA -0.616 55.827 56.400 0.073 0.000 0.764 0 E CB 2.002 31.749 29.700 0.078 0.000 1.216 0 E HN 0.400 nan 8.360 nan 0.000 0.419 1 M N 3.069 122.722 119.600 0.088 0.000 2.528 1 M HA 0.565 5.045 4.480 0.000 0.000 0.321 1 M C -0.402 175.943 176.300 0.076 0.000 1.153 1 M CA -0.672 54.681 55.300 0.088 0.000 0.951 1 M CB 2.284 34.922 32.600 0.064 0.000 1.705 1 M HN 0.300 nan 8.290 nan 0.000 0.451 2 R N 1.610 122.143 120.500 0.056 0.000 2.673 2 R HA 0.663 5.003 4.340 0.000 0.000 0.281 2 R C -1.449 174.847 176.300 -0.006 0.000 0.991 2 R CA -0.732 55.375 56.100 0.011 0.000 0.896 2 R CB 3.077 33.347 30.300 -0.050 0.000 1.201 2 R HN 0.708 nan 8.270 nan 0.000 0.457 3 I N 1.002 121.572 120.570 -0.000 0.000 2.525 3 I HA 0.673 4.843 4.170 0.000 0.000 0.301 3 I C -0.382 175.742 176.117 0.011 0.000 0.992 3 I CA -0.234 61.073 61.300 0.012 0.000 1.162 3 I CB 1.757 39.771 38.000 0.023 0.000 1.332 3 I HN 0.762 nan 8.210 nan 0.000 0.458 4 G N 4.813 113.631 108.800 0.030 0.000 2.660 4 G HA2 0.417 4.377 3.960 0.000 0.000 0.294 4 G HA3 0.417 4.377 3.960 0.000 0.000 0.294 4 G C -2.068 172.897 174.900 0.108 0.000 1.369 4 G CA -0.295 44.835 45.100 0.049 0.000 0.912 4 G HN 0.704 nan 8.290 nan 0.000 0.479 5 H N -0.494 118.587 119.070 0.018 0.000 2.865 5 H HA 0.687 5.243 4.556 0.000 0.000 0.362 5 H C -0.843 174.519 175.328 0.057 0.000 1.114 5 H CA -0.199 55.871 56.048 0.037 0.000 1.208 5 H CB 1.997 31.778 29.762 0.032 0.000 1.727 5 H HN 0.934 nan 8.280 nan 0.000 0.534 6 G N 2.722 111.226 108.800 -0.493 0.000 2.612 6 G HA2 0.513 4.473 3.960 0.000 0.000 0.298 6 G HA3 0.513 4.473 3.960 0.000 0.000 0.298 6 G C -2.269 172.481 174.900 -0.249 0.000 1.336 6 G CA -0.646 44.322 45.100 -0.220 0.000 0.953 6 G HN 0.397 nan 8.290 nan 0.000 0.482 7 F N 0.819 120.681 119.950 -0.145 0.000 2.615 7 F HA 0.661 5.188 4.527 0.000 0.000 0.312 7 F C -1.786 174.010 175.800 -0.007 0.000 1.119 7 F CA -0.715 57.251 58.000 -0.056 0.000 0.979 7 F CB 2.683 41.725 39.000 0.070 0.000 1.266 7 F HN 0.568 nan 8.300 nan 0.000 0.444 8 D N 2.875 122.823 120.400 -0.753 0.000 2.599 8 D HA 0.741 5.381 4.640 0.000 0.000 0.252 8 D C -1.898 173.994 176.300 -0.681 0.000 1.232 8 D CA -0.189 53.508 54.000 -0.505 0.000 0.819 8 D CB 2.837 43.531 40.800 -0.177 0.000 1.401 8 D HN 0.393 nan 8.370 nan 0.000 0.429 9 V N 2.386 122.021 119.914 -0.465 0.000 2.777 9 V HA 0.449 4.569 4.120 0.000 0.000 0.306 9 V C -1.008 174.781 176.094 -0.507 0.000 1.112 9 V CA -0.723 61.366 62.300 -0.351 0.000 0.917 9 V CB 2.160 33.857 31.823 -0.210 0.000 1.018 9 V HN 0.599 nan 8.190 nan 0.000 0.426 10 H N 1.883 120.857 119.070 -0.161 0.000 2.690 10 H HA 0.767 5.323 4.556 0.000 0.000 0.368 10 H C -0.054 175.133 175.328 -0.234 0.000 1.150 10 H CA -0.277 55.673 56.048 -0.163 0.000 1.174 10 H CB 2.453 32.125 29.762 -0.151 0.000 1.684 10 H HN 0.820 nan 8.280 nan 0.000 0.538 11 A N 2.424 125.212 122.820 -0.054 0.000 2.304 11 A HA 0.451 4.771 4.320 0.000 0.000 0.301 11 A C -0.583 176.954 177.584 -0.078 0.000 1.132 11 A CA -0.421 51.555 52.037 -0.101 0.000 0.819 11 A CB 0.064 19.049 19.000 -0.024 0.000 1.094 11 A HN 0.401 nan 8.150 nan 0.000 0.492 12 F N 0.860 120.875 119.950 0.109 0.000 2.496 12 F HA 0.510 5.037 4.527 -0.000 0.000 0.344 12 F C 1.251 177.099 175.800 0.079 0.000 1.155 12 F CA 0.969 59.036 58.000 0.112 0.000 1.302 12 F CB 0.916 40.008 39.000 0.153 0.000 1.159 12 F HN 0.879 nan 8.300 nan 0.000 0.595 13 G N -0.152 108.827 108.800 0.299 0.000 2.358 13 G HA2 0.557 4.517 3.960 0.000 0.000 0.301 13 G HA3 0.557 4.517 3.960 0.000 0.000 0.301 13 G C -0.628 174.341 174.900 0.115 0.000 1.539 13 G CA 0.203 45.399 45.100 0.161 0.000 0.893 13 G HN 1.332 nan 8.290 nan 0.000 0.636 14 G N -0.066 108.775 108.800 0.069 0.000 2.698 14 G HA2 0.185 4.145 3.960 0.000 0.000 0.233 14 G HA3 0.185 4.145 3.960 0.000 0.000 0.233 14 G C -0.305 174.615 174.900 0.034 0.000 1.352 14 G CA 0.179 45.306 45.100 0.044 0.000 0.879 14 G HN 1.031 nan 8.290 nan 0.000 0.567 15 E N 0.546 120.759 120.200 0.022 0.000 2.277 15 E HA 0.535 4.885 4.350 0.000 0.000 0.274 15 E C 1.147 177.762 176.600 0.026 0.000 1.022 15 E CA 0.202 56.605 56.400 0.005 0.000 0.853 15 E CB 0.952 30.650 29.700 -0.003 0.000 1.086 15 E HN 1.060 nan 8.360 nan 0.000 0.397 16 G N 2.726 111.537 108.800 0.017 0.000 2.750 16 G HA2 0.170 4.130 3.960 0.000 0.000 0.250 16 G HA3 0.170 4.130 3.960 0.000 0.000 0.250 16 G C -1.958 172.960 174.900 0.030 0.000 1.230 16 G CA -0.500 44.630 45.100 0.051 0.000 0.883 16 G HN 0.328 nan 8.290 nan 0.000 0.573 17 P HA 0.413 nan 4.420 nan 0.000 0.282 17 P C -0.008 177.328 177.300 0.060 0.000 1.287 17 P CA -0.534 62.598 63.100 0.053 0.000 0.792 17 P CB 1.091 32.804 31.700 0.023 0.000 1.163 18 I N -2.698 117.911 120.570 0.066 0.000 2.793 18 I HA 0.613 4.783 4.170 0.000 0.000 0.313 18 I C -0.482 175.617 176.117 -0.031 0.000 0.998 18 I CA -1.276 60.047 61.300 0.039 0.000 1.140 18 I CB 1.220 39.271 38.000 0.086 0.000 1.327 18 I HN 0.057 nan 8.210 nan 0.000 0.491 19 I N 4.875 125.410 120.570 -0.059 0.000 2.439 19 I HA 0.443 4.613 4.170 0.000 0.000 0.285 19 I C -0.817 175.239 176.117 -0.100 0.000 1.021 19 I CA -0.276 60.975 61.300 -0.081 0.000 1.091 19 I CB 1.692 39.638 38.000 -0.091 0.000 1.242 19 I HN 0.393 nan 8.210 nan 0.000 0.439 20 I N 5.198 125.719 120.570 -0.081 0.000 2.512 20 I HA 0.337 4.507 4.170 0.000 0.000 0.287 20 I C 0.905 177.006 176.117 -0.027 0.000 1.069 20 I CA -0.467 60.788 61.300 -0.075 0.000 1.056 20 I CB 1.442 39.398 38.000 -0.073 0.000 1.229 20 I HN 0.830 nan 8.210 nan 0.000 0.429 21 G N 4.462 113.248 108.800 -0.024 0.000 2.225 21 G HA2 -0.139 3.821 3.960 0.000 0.000 0.267 21 G HA3 -0.139 3.821 3.960 0.000 0.000 0.267 21 G C 1.046 176.018 174.900 0.120 0.000 1.024 21 G CA 0.818 45.939 45.100 0.035 0.000 0.784 21 G HN 1.702 nan 8.290 nan 0.000 0.507 22 G N -3.196 105.617 108.800 0.022 0.000 2.225 22 G HA2 -0.070 3.891 3.960 0.000 0.000 0.254 22 G HA3 -0.070 3.891 3.960 0.000 0.000 0.254 22 G C 0.452 175.405 174.900 0.089 0.000 0.988 22 G CA 0.512 45.575 45.100 -0.062 0.000 0.625 22 G HN 1.661 nan 8.290 nan 0.000 0.527 23 V N 1.755 121.771 119.914 0.171 0.000 2.439 23 V HA 0.498 4.618 4.120 0.000 0.000 0.282 23 V C 1.031 177.125 176.094 -0.001 0.000 1.039 23 V CA -0.720 61.678 62.300 0.163 0.000 0.913 23 V CB 1.600 33.486 31.823 0.106 0.000 0.983 23 V HN 0.424 nan 8.190 nan 0.000 0.460 24 R N 4.916 125.420 120.500 0.007 0.000 2.296 24 R HA 0.412 4.752 4.340 0.000 0.000 0.323 24 R C -0.964 175.265 176.300 -0.118 0.000 1.067 24 R CA -0.090 55.986 56.100 -0.040 0.000 0.946 24 R CB 0.127 30.425 30.300 -0.004 0.000 0.991 24 R HN 0.676 nan 8.270 nan 0.000 0.448 25 I N 7.932 128.407 120.570 -0.159 0.000 2.382 25 I HA 0.317 4.487 4.170 0.000 0.000 0.286 25 I C -1.953 174.133 176.117 -0.051 0.000 1.002 25 I CA -2.674 58.474 61.300 -0.252 0.000 1.135 25 I CB 2.059 39.837 38.000 -0.371 0.000 1.288 25 I HN 0.471 nan 8.210 nan 0.000 0.448 26 P HA 0.084 nan 4.420 nan 0.000 0.268 26 P C -1.381 176.022 177.300 0.171 0.000 1.204 26 P CA 0.349 63.493 63.100 0.075 0.000 0.768 26 P CB 0.809 32.552 31.700 0.072 0.000 0.842 27 Y N 0.493 120.774 120.300 -0.032 0.000 2.662 27 Y HA 0.063 4.613 4.550 -0.000 0.000 0.334 27 Y C 1.265 177.124 175.900 -0.068 0.000 1.185 27 Y CA -0.901 57.165 58.100 -0.057 0.000 1.074 27 Y CB 1.217 39.638 38.460 -0.066 0.000 1.330 27 Y HN 0.492 nan 8.280 nan 0.000 0.458 28 E N 1.204 120.954 120.200 -0.749 0.000 2.204 28 E HA 0.002 4.352 4.350 0.000 0.000 0.194 28 E C -0.551 175.802 176.600 -0.411 0.000 0.989 28 E CA 1.020 57.090 56.400 -0.550 0.000 0.824 28 E CB 0.354 29.683 29.700 -0.619 0.000 0.756 28 E HN 0.420 nan 8.360 nan 0.000 0.477 29 K N 0.372 120.496 120.400 -0.460 0.000 2.340 29 K HA 0.514 4.834 4.320 0.000 0.000 0.244 29 K C -0.043 176.653 176.600 0.160 0.000 0.973 29 K CA -0.554 55.669 56.287 -0.106 0.000 0.828 29 K CB 2.083 34.513 32.500 -0.116 0.000 1.226 29 K HN 0.088 nan 8.250 nan 0.000 0.437 30 G N 0.772 109.677 108.800 0.175 0.000 2.532 30 G HA2 0.504 4.464 3.960 0.000 0.000 0.291 30 G HA3 0.504 4.464 3.960 0.000 0.000 0.291 30 G C -0.860 174.226 174.900 0.310 0.000 1.349 30 G CA -0.800 44.423 45.100 0.205 0.000 1.038 30 G HN 0.343 nan 8.290 nan 0.000 0.518 31 L N 0.109 121.432 121.223 0.167 0.000 2.313 31 L HA 0.371 4.711 4.340 0.000 0.000 0.283 31 L C -0.256 176.626 176.870 0.020 0.000 1.013 31 L CA -0.565 54.322 54.840 0.078 0.000 0.816 31 L CB 1.796 43.829 42.059 -0.043 0.000 1.236 31 L HN 0.237 nan 8.230 nan 0.000 0.419 32 L N 4.010 125.263 121.223 0.050 0.000 2.361 32 L HA 0.560 4.900 4.340 0.000 0.000 0.278 32 L C 0.295 177.190 176.870 0.043 0.000 1.113 32 L CA 0.145 55.017 54.840 0.053 0.000 0.849 32 L CB 0.677 42.783 42.059 0.079 0.000 1.155 32 L HN 0.749 nan 8.230 nan 0.000 0.452 33 A N 1.535 124.362 122.820 0.012 0.000 2.602 33 A HA 0.292 4.612 4.320 0.000 0.000 0.290 33 A C 0.280 177.931 177.584 0.113 0.000 1.114 33 A CA -0.586 51.470 52.037 0.031 0.000 0.683 33 A CB 0.951 19.829 19.000 -0.203 0.000 1.281 33 A HN 0.800 nan 8.150 nan 0.000 0.416 34 H N 0.522 119.634 119.070 0.070 0.000 2.307 34 H HA -0.057 4.499 4.556 0.000 0.000 0.303 34 H C 1.592 176.958 175.328 0.063 0.000 1.073 34 H CA 2.136 58.228 56.048 0.074 0.000 1.338 34 H CB 0.279 30.102 29.762 0.102 0.000 1.389 34 H HN 0.793 nan 8.280 nan 0.000 0.503 35 S N 0.597 116.323 115.700 0.043 0.000 2.393 35 S HA -0.072 4.398 4.470 0.000 0.000 0.255 35 S C 1.235 175.800 174.600 -0.058 0.000 1.210 35 S CA 0.023 58.207 58.200 -0.025 0.000 1.013 35 S CB 0.172 63.421 63.200 0.081 0.000 1.055 35 S HN 0.510 nan 8.310 nan 0.000 0.483 36 D N -1.178 119.182 120.400 -0.067 0.000 2.363 36 D HA 0.189 4.829 4.640 0.000 0.000 0.220 36 D C 1.326 177.512 176.300 -0.189 0.000 0.994 36 D CA 0.794 54.729 54.000 -0.108 0.000 0.890 36 D CB -0.892 39.848 40.800 -0.100 0.000 0.906 36 D HN 1.213 nan 8.370 nan 0.000 0.530 37 G N 0.341 108.962 108.800 -0.299 0.000 2.132 37 G HA2 -0.264 3.696 3.960 0.000 0.000 0.234 37 G HA3 -0.264 3.696 3.960 0.000 0.000 0.234 37 G C -0.224 174.298 174.900 -0.629 0.000 0.989 37 G CA 0.040 44.770 45.100 -0.616 0.000 0.676 37 G HN 0.485 nan 8.290 nan 0.000 0.522 38 D N 1.204 121.255 120.400 -0.581 0.000 2.398 38 D HA 0.322 4.962 4.640 0.000 0.000 0.250 38 D C 1.995 177.950 176.300 -0.575 0.000 1.287 38 D CA 0.448 54.173 54.000 -0.458 0.000 0.992 38 D CB 0.673 41.294 40.800 -0.299 0.000 1.071 38 D HN 0.219 nan 8.370 nan 0.000 0.514 39 V N 3.651 123.386 119.914 -0.299 0.000 2.407 39 V HA -0.234 3.886 4.120 0.000 0.000 0.248 39 V C 2.548 178.569 176.094 -0.121 0.000 1.055 39 V CA 1.717 63.942 62.300 -0.124 0.000 1.049 39 V CB -1.056 30.723 31.823 -0.072 0.000 0.662 39 V HN 0.540 nan 8.190 nan 0.000 0.455 40 A N 0.458 123.205 122.820 -0.121 0.000 1.877 40 A HA -0.085 4.235 4.320 0.000 0.000 0.216 40 A C 2.272 179.830 177.584 -0.044 0.000 1.186 40 A CA 1.921 53.912 52.037 -0.077 0.000 0.620 40 A CB -0.566 18.396 19.000 -0.062 0.000 0.822 40 A HN 0.500 nan 8.150 nan 0.000 0.443 41 L N -1.549 119.646 121.223 -0.046 0.000 2.109 41 L HA -0.151 4.189 4.340 0.000 0.000 0.207 41 L C 2.526 179.473 176.870 0.129 0.000 1.086 41 L CA 1.270 56.122 54.840 0.020 0.000 0.760 41 L CB -0.887 41.176 42.059 0.007 0.000 0.910 41 L HN 0.567 nan 8.230 nan 0.000 0.437 42 H N -0.281 118.783 119.070 -0.010 0.000 2.290 42 H HA -0.174 4.382 4.556 0.000 0.000 0.298 42 H C 2.346 177.665 175.328 -0.015 0.000 1.087 42 H CA 0.945 57.000 56.048 0.010 0.000 1.291 42 H CB 0.133 29.922 29.762 0.046 0.000 1.369 42 H HN 0.392 nan 8.280 nan 0.000 0.492 43 A N 1.124 123.994 122.820 0.084 0.000 1.902 43 A HA -0.149 4.171 4.320 0.000 0.000 0.217 43 A C 2.337 179.909 177.584 -0.020 0.000 1.181 43 A CA 1.258 53.287 52.037 -0.013 0.000 0.623 43 A CB -0.599 18.347 19.000 -0.091 0.000 0.818 43 A HN 0.300 nan 8.150 nan 0.000 0.443 44 L N -0.107 121.112 121.223 -0.008 0.000 2.017 44 L HA -0.113 4.227 4.340 0.000 0.000 0.208 44 L C 2.421 179.296 176.870 0.008 0.000 1.073 44 L CA 2.884 57.714 54.840 -0.017 0.000 0.745 44 L CB -1.209 40.836 42.059 -0.024 0.000 0.894 44 L HN 0.367 nan 8.230 nan 0.000 0.432 45 T N -0.439 114.141 114.554 0.043 0.000 2.684 45 T HA -0.187 4.163 4.350 0.000 0.000 0.267 45 T C 1.534 176.267 174.700 0.055 0.000 1.036 45 T CA 1.635 63.778 62.100 0.072 0.000 1.148 45 T CB -0.430 68.501 68.868 0.106 0.000 0.863 45 T HN 0.375 nan 8.240 nan 0.000 0.436 46 D N 1.075 121.496 120.400 0.035 0.000 2.144 46 D HA -0.000 4.640 4.640 0.000 0.000 0.199 46 D C 2.324 178.633 176.300 0.015 0.000 0.984 46 D CA 1.162 55.174 54.000 0.020 0.000 0.834 46 D CB -0.479 40.333 40.800 0.021 0.000 0.955 46 D HN 0.401 nan 8.370 nan 0.000 0.465 47 A N 0.308 123.126 122.820 -0.003 0.000 1.902 47 A HA -0.131 4.189 4.320 0.000 0.000 0.217 47 A C 2.367 179.959 177.584 0.014 0.000 1.181 47 A CA 0.977 53.011 52.037 -0.004 0.000 0.623 47 A CB -0.705 18.276 19.000 -0.033 0.000 0.818 47 A HN 0.224 nan 8.150 nan 0.000 0.443 48 L N -0.822 120.418 121.223 0.030 0.000 2.044 48 L HA -0.122 4.218 4.340 0.000 0.000 0.205 48 L C 2.567 179.466 176.870 0.048 0.000 1.075 48 L CA 0.943 55.823 54.840 0.067 0.000 0.747 48 L CB -0.497 41.641 42.059 0.132 0.000 0.903 48 L HN 0.352 nan 8.230 nan 0.000 0.435 49 L N -0.479 120.771 121.223 0.046 0.000 2.083 49 L HA -0.155 4.185 4.340 0.000 0.000 0.209 49 L C 2.645 179.507 176.870 -0.014 0.000 1.083 49 L CA 1.377 56.226 54.840 0.015 0.000 0.752 49 L CB -1.126 40.936 42.059 0.004 0.000 0.899 49 L HN 0.347 nan 8.230 nan 0.000 0.433 50 G N -0.488 108.310 108.800 -0.003 0.000 2.418 50 G HA2 -0.248 3.712 3.960 0.000 0.000 0.217 50 G HA3 -0.248 3.712 3.960 0.000 0.000 0.217 50 G C 1.755 176.637 174.900 -0.030 0.000 1.158 50 G CA 0.784 45.883 45.100 -0.002 0.000 0.771 50 G HN 0.472 nan 8.290 nan 0.000 0.545 51 A N 0.885 123.673 122.820 -0.052 0.000 1.930 51 A HA 0.377 4.697 4.320 0.000 0.000 0.217 51 A C 2.576 180.015 177.584 -0.242 0.000 1.175 51 A CA 1.973 53.944 52.037 -0.110 0.000 0.627 51 A CB -0.460 18.478 19.000 -0.103 0.000 0.815 51 A HN 0.803 nan 8.150 nan 0.000 0.443 52 A N -1.605 121.056 122.820 -0.266 0.000 2.251 52 A HA 0.502 4.822 4.320 0.000 0.000 0.209 52 A C 1.385 178.925 177.584 -0.074 0.000 1.187 52 A CA 1.056 52.882 52.037 -0.351 0.000 0.823 52 A CB -0.956 17.901 19.000 -0.238 0.000 0.846 52 A HN 1.981 nan 8.150 nan 0.000 0.486 53 A N -1.248 121.542 122.820 -0.050 0.000 2.745 53 A HA -0.163 4.157 4.320 0.000 0.000 0.296 53 A C 0.648 178.232 177.584 -0.001 0.000 1.500 53 A CA 1.201 53.233 52.037 -0.008 0.000 0.766 53 A CB -2.273 16.737 19.000 0.016 0.000 1.030 53 A HN 0.648 nan 8.150 nan 0.000 0.489 54 L N -1.197 120.019 121.223 -0.013 0.000 2.741 54 L HA 0.467 4.807 4.340 0.000 0.000 0.237 54 L C 1.678 178.523 176.870 -0.042 0.000 1.178 54 L CA 0.525 55.353 54.840 -0.019 0.000 0.973 54 L CB -0.295 41.755 42.059 -0.015 0.000 1.255 54 L HN 1.400 nan 8.230 nan 0.000 0.498 55 G N 1.556 110.336 108.800 -0.034 0.000 2.669 55 G HA2 -0.278 3.682 3.960 0.000 0.000 0.250 55 G HA3 -0.278 3.682 3.960 0.000 0.000 0.250 55 G C -0.705 174.169 174.900 -0.044 0.000 1.247 55 G CA 0.120 45.195 45.100 -0.042 0.000 0.958 55 G HN 0.509 nan 8.290 nan 0.000 0.559 56 D N -1.385 118.971 120.400 -0.072 0.000 2.665 56 D HA 0.534 5.174 4.640 0.000 0.000 0.287 56 D C 1.257 177.479 176.300 -0.130 0.000 1.266 56 D CA -0.026 53.933 54.000 -0.068 0.000 0.830 56 D CB 0.097 40.875 40.800 -0.035 0.000 1.356 56 D HN 1.198 nan 8.370 nan 0.000 0.437 57 I N -1.886 118.624 120.570 -0.101 0.000 2.315 57 I HA 0.142 4.312 4.170 0.000 0.000 0.248 57 I C 2.130 178.147 176.117 -0.167 0.000 1.117 57 I CA 1.432 62.659 61.300 -0.122 0.000 1.404 57 I CB -0.725 37.252 38.000 -0.039 0.000 1.071 57 I HN 0.486 nan 8.210 nan 0.000 0.419 58 G N 1.407 110.138 108.800 -0.116 0.000 2.422 58 G HA2 -0.291 3.669 3.960 0.000 0.000 0.218 58 G HA3 -0.291 3.669 3.960 0.000 0.000 0.218 58 G C 1.738 176.567 174.900 -0.120 0.000 1.146 58 G CA 1.118 46.161 45.100 -0.095 0.000 0.769 58 G HN 0.533 nan 8.290 nan 0.000 0.547 59 K N -0.437 119.877 120.400 -0.143 0.000 2.031 59 K HA 0.074 4.394 4.320 0.000 0.000 0.205 59 K C 2.351 178.806 176.600 -0.242 0.000 1.049 59 K CA 0.717 56.917 56.287 -0.146 0.000 0.939 59 K CB -0.233 32.195 32.500 -0.119 0.000 0.717 59 K HN 0.204 nan 8.250 nan 0.000 0.438 60 L N 0.077 121.034 121.223 -0.442 0.000 2.109 60 L HA 0.001 4.341 4.340 0.000 0.000 0.207 60 L C 0.317 176.621 176.870 -0.943 0.000 1.086 60 L CA 1.325 55.684 54.840 -0.800 0.000 0.760 60 L CB 0.002 41.293 42.059 -1.279 0.000 0.910 60 L HN 0.105 nan 8.230 nan 0.000 0.437 61 F N -0.689 119.037 119.950 -0.373 0.000 2.531 61 F HA 0.402 4.929 4.527 0.000 0.000 0.333 61 F C -2.251 173.275 175.800 -0.456 0.000 1.292 61 F CA -3.305 54.163 58.000 -0.887 0.000 1.184 61 F CB -0.502 37.765 39.000 -1.221 0.000 1.426 61 F HN -0.191 nan 8.300 nan 0.000 0.559 62 P HA 0.026 nan 4.420 nan 0.000 0.265 62 P C 0.606 178.003 177.300 0.163 0.000 1.193 62 P CA 0.233 63.391 63.100 0.096 0.000 0.765 62 P CB 0.991 32.767 31.700 0.126 0.000 0.823 63 D N 0.956 121.358 120.400 0.003 0.000 2.384 63 D HA -0.105 4.535 4.640 0.000 0.000 0.222 63 D C 1.593 177.665 176.300 -0.380 0.000 0.976 63 D CA 1.364 55.210 54.000 -0.256 0.000 0.915 63 D CB -0.231 40.451 40.800 -0.197 0.000 0.896 63 D HN 0.455 nan 8.370 nan 0.000 0.523 64 T N -2.975 111.526 114.554 -0.089 0.000 3.035 64 T HA -0.065 4.285 4.350 0.000 0.000 0.259 64 T C 0.889 175.615 174.700 0.044 0.000 1.078 64 T CA -0.158 61.917 62.100 -0.040 0.000 1.132 64 T CB 0.250 69.119 68.868 0.001 0.000 0.900 64 T HN -0.145 nan 8.240 nan 0.000 0.480 65 D N 3.465 123.960 120.400 0.159 0.000 2.343 65 D HA 0.161 4.801 4.640 0.000 0.000 0.255 65 D C -1.394 175.015 176.300 0.182 0.000 1.187 65 D CA -2.235 51.860 54.000 0.159 0.000 0.875 65 D CB 1.867 42.800 40.800 0.222 0.000 1.136 65 D HN 0.088 nan 8.370 nan 0.000 0.469 66 P HA -0.067 nan 4.420 nan 0.000 0.230 66 P C 0.894 178.155 177.300 -0.066 0.000 1.158 66 P CA 0.394 63.540 63.100 0.076 0.000 0.769 66 P CB 0.217 31.932 31.700 0.025 0.000 0.807 67 A N -0.702 121.966 122.820 -0.254 0.000 2.067 67 A HA -0.089 4.231 4.320 0.000 0.000 0.219 67 A C 1.392 178.689 177.584 -0.479 0.000 1.158 67 A CA 1.017 52.780 52.037 -0.458 0.000 0.661 67 A CB -1.349 17.229 19.000 -0.703 0.000 0.801 67 A HN 0.123 nan 8.150 nan 0.000 0.452 68 F N -0.260 119.711 119.950 0.036 0.000 2.664 68 F HA 0.289 4.816 4.527 0.000 0.000 0.303 68 F C 0.867 176.479 175.800 -0.312 0.000 1.092 68 F CA -0.541 57.435 58.000 -0.039 0.000 1.305 68 F CB -0.042 39.028 39.000 0.117 0.000 1.054 68 F HN -0.033 nan 8.300 nan 0.000 0.565 69 K N 0.760 120.973 120.400 -0.312 0.000 2.416 69 K HA 0.272 4.592 4.320 0.000 0.000 0.283 69 K C 1.296 177.753 176.600 -0.238 0.000 1.037 69 K CA 0.872 56.857 56.287 -0.502 0.000 0.995 69 K CB 0.190 32.533 32.500 -0.260 0.000 0.938 69 K HN 0.445 nan 8.250 nan 0.000 0.475 70 G N 2.433 111.103 108.800 -0.216 0.000 2.180 70 G HA2 -0.350 3.611 3.960 0.000 0.000 0.263 70 G HA3 -0.350 3.611 3.960 0.000 0.000 0.263 70 G C 0.234 175.082 174.900 -0.087 0.000 0.989 70 G CA 0.430 45.459 45.100 -0.117 0.000 0.692 70 G HN 0.918 nan 8.290 nan 0.000 0.526 71 A N 0.041 122.816 122.820 -0.075 0.000 2.565 71 A HA 0.390 4.710 4.320 0.000 0.000 0.237 71 A C 0.715 178.266 177.584 -0.056 0.000 1.053 71 A CA 0.714 52.728 52.037 -0.040 0.000 0.755 71 A CB 0.284 19.294 19.000 0.017 0.000 0.980 71 A HN 0.534 nan 8.150 nan 0.000 0.506 72 D N 2.482 122.841 120.400 -0.069 0.000 2.363 72 D HA 0.089 4.729 4.640 0.000 0.000 0.263 72 D C 1.130 177.376 176.300 -0.089 0.000 1.258 72 D CA 0.539 54.487 54.000 -0.087 0.000 0.907 72 D CB 0.585 41.326 40.800 -0.097 0.000 1.107 72 D HN 0.376 nan 8.370 nan 0.000 0.495 73 S N 3.733 119.394 115.700 -0.065 0.000 2.440 73 S HA -0.156 4.314 4.470 0.000 0.000 0.238 73 S C 1.780 176.346 174.600 -0.057 0.000 1.010 73 S CA 0.794 58.983 58.200 -0.019 0.000 0.972 73 S CB 0.091 63.311 63.200 0.034 0.000 0.774 73 S HN 0.542 nan 8.310 nan 0.000 0.501 74 R N 0.782 121.222 120.500 -0.100 0.000 2.115 74 R HA 0.010 4.350 4.340 0.000 0.000 0.226 74 R C 2.202 178.454 176.300 -0.081 0.000 1.100 74 R CA 0.948 56.986 56.100 -0.105 0.000 0.980 74 R CB -0.127 30.065 30.300 -0.180 0.000 0.875 74 R HN 0.501 nan 8.270 nan 0.000 0.445 75 E N 0.748 120.890 120.200 -0.097 0.000 2.072 75 E HA -0.134 4.216 4.350 0.000 0.000 0.191 75 E C 2.021 178.539 176.600 -0.136 0.000 0.985 75 E CA 0.893 57.239 56.400 -0.089 0.000 0.801 75 E CB -0.006 29.640 29.700 -0.090 0.000 0.750 75 E HN 0.260 nan 8.360 nan 0.000 0.452 76 L N 0.614 121.684 121.223 -0.256 0.000 2.042 76 L HA -0.213 4.127 4.340 0.000 0.000 0.210 76 L C 2.623 179.451 176.870 -0.070 0.000 1.076 76 L CA 0.603 55.173 54.840 -0.450 0.000 0.749 76 L CB -0.517 41.194 42.059 -0.579 0.000 0.893 76 L HN 0.215 nan 8.230 nan 0.000 0.432 77 L N 0.091 121.310 121.223 -0.007 0.000 2.017 77 L HA -0.178 4.162 4.340 0.000 0.000 0.208 77 L C 2.754 179.710 176.870 0.144 0.000 1.073 77 L CA 1.704 56.588 54.840 0.075 0.000 0.745 77 L CB -0.524 41.550 42.059 0.024 0.000 0.894 77 L HN 0.073 nan 8.230 nan 0.000 0.432 78 R N -0.631 119.933 120.500 0.108 0.000 2.096 78 R HA -0.185 4.155 4.340 0.000 0.000 0.235 78 R C 2.190 178.617 176.300 0.212 0.000 1.127 78 R CA 1.331 57.538 56.100 0.179 0.000 0.968 78 R CB -0.325 30.041 30.300 0.109 0.000 0.861 78 R HN 0.438 nan 8.270 nan 0.000 0.440 79 E N 1.180 121.479 120.200 0.164 0.000 2.072 79 E HA -0.114 4.236 4.350 0.000 0.000 0.191 79 E C 1.820 178.581 176.600 0.268 0.000 0.985 79 E CA 1.584 58.108 56.400 0.207 0.000 0.801 79 E CB -0.175 29.656 29.700 0.218 0.000 0.750 79 E HN 0.268 nan 8.360 nan 0.000 0.452 80 A N 1.181 124.204 122.820 0.339 0.000 1.908 80 A HA -0.195 4.125 4.320 0.000 0.000 0.218 80 A C 2.306 180.048 177.584 0.263 0.000 1.181 80 A CA 1.528 53.733 52.037 0.279 0.000 0.627 80 A CB -1.495 17.677 19.000 0.287 0.000 0.818 80 A HN 0.703 nan 8.150 nan 0.000 0.445 81 W N 0.568 121.919 121.300 0.086 0.000 2.355 81 W HA -0.193 4.467 4.660 0.000 0.000 0.309 81 W C 2.446 179.009 176.519 0.074 0.000 1.206 81 W CA 1.703 59.090 57.345 0.070 0.000 1.284 81 W CB -0.233 29.262 29.460 0.059 0.000 1.145 81 W HN 0.384 nan 8.180 nan 0.000 0.502 82 R N 0.639 121.147 120.500 0.013 0.000 2.094 82 R HA -0.224 4.116 4.340 0.000 0.000 0.239 82 R C 2.426 178.657 176.300 -0.115 0.000 1.137 82 R CA 2.048 58.092 56.100 -0.094 0.000 0.943 82 R CB -0.509 29.808 30.300 0.028 0.000 0.850 82 R HN 0.164 nan 8.270 nan 0.000 0.433 83 R N -0.099 120.385 120.500 -0.027 0.000 2.096 83 R HA -0.103 4.237 4.340 0.000 0.000 0.235 83 R C 2.347 178.618 176.300 -0.049 0.000 1.127 83 R CA 1.594 57.681 56.100 -0.023 0.000 0.968 83 R CB -0.287 30.023 30.300 0.016 0.000 0.861 83 R HN 0.319 nan 8.270 nan 0.000 0.440 84 I N 0.685 121.208 120.570 -0.077 0.000 2.252 84 I HA -0.265 3.905 4.170 0.000 0.000 0.245 84 I C 2.398 178.424 176.117 -0.153 0.000 1.102 84 I CA 1.305 62.572 61.300 -0.054 0.000 1.385 84 I CB -0.176 37.806 38.000 -0.030 0.000 1.064 84 I HN 0.201 nan 8.210 nan 0.000 0.414 85 Q N 0.417 119.949 119.800 -0.445 0.000 2.167 85 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 85 Q C 2.448 178.313 176.000 -0.225 0.000 0.970 85 Q CA 1.445 56.987 55.803 -0.435 0.000 0.855 85 Q CB -0.193 28.179 28.738 -0.610 0.000 0.911 85 Q HN 0.570 nan 8.270 nan 0.000 0.438 86 A N 1.397 124.117 122.820 -0.166 0.000 2.019 86 A HA -0.158 4.162 4.320 0.000 0.000 0.219 86 A C 1.833 179.357 177.584 -0.101 0.000 1.164 86 A CA 1.126 53.099 52.037 -0.107 0.000 0.644 86 A CB -0.187 18.772 19.000 -0.069 0.000 0.805 86 A HN 0.119 nan 8.150 nan 0.000 0.449 87 K N -1.510 118.836 120.400 -0.090 0.000 2.525 87 K HA 0.139 4.459 4.320 0.000 0.000 0.192 87 K C 0.982 177.396 176.600 -0.310 0.000 1.029 87 K CA 0.526 56.745 56.287 -0.113 0.000 1.029 87 K CB -0.144 32.382 32.500 0.042 0.000 0.814 87 K HN 0.673 nan 8.250 nan 0.000 0.503 88 G N 0.440 109.072 108.800 -0.281 0.000 2.159 88 G HA2 -0.243 3.717 3.960 0.000 0.000 0.227 88 G HA3 -0.243 3.717 3.960 0.000 0.000 0.227 88 G C -0.417 174.259 174.900 -0.374 0.000 0.986 88 G CA -0.352 44.553 45.100 -0.325 0.000 0.651 88 G HN 0.178 nan 8.290 nan 0.000 0.523 89 Y N 0.658 120.892 120.300 -0.111 0.000 2.299 89 Y HA 0.682 5.232 4.550 0.000 0.000 0.326 89 Y C 0.972 176.820 175.900 -0.088 0.000 1.164 89 Y CA 0.304 58.360 58.100 -0.074 0.000 1.234 89 Y CB 1.736 40.164 38.460 -0.052 0.000 1.219 89 Y HN 0.114 nan 8.280 nan 0.000 0.497 90 T N 2.621 117.311 114.554 0.227 0.000 2.926 90 T HA 0.532 4.882 4.350 0.000 0.000 0.289 90 T C -1.425 173.517 174.700 0.403 0.000 1.054 90 T CA -0.807 61.453 62.100 0.267 0.000 1.015 90 T CB 0.771 69.742 68.868 0.173 0.000 1.167 90 T HN 0.481 nan 8.240 nan 0.000 0.526 91 L N 3.071 124.573 121.223 0.466 0.000 2.290 91 L HA 0.616 4.956 4.340 0.000 0.000 0.284 91 L C 1.110 178.079 176.870 0.165 0.000 1.078 91 L CA 0.485 55.511 54.840 0.310 0.000 0.815 91 L CB 0.713 42.849 42.059 0.128 0.000 1.162 91 L HN 0.857 nan 8.230 nan 0.000 0.435 92 G N 4.311 113.185 108.800 0.124 0.000 2.624 92 G HA2 0.020 3.981 3.960 0.000 0.000 0.216 92 G HA3 0.020 3.981 3.960 0.000 0.000 0.216 92 G C 0.080 175.008 174.900 0.047 0.000 1.274 92 G CA 0.629 45.777 45.100 0.081 0.000 0.856 92 G HN 0.789 nan 8.290 nan 0.000 0.555 93 N N -1.637 117.079 118.700 0.026 0.000 3.127 93 N HA 0.357 5.097 4.740 0.000 0.000 0.239 93 N C -1.360 174.141 175.510 -0.016 0.000 1.407 93 N CA -0.098 52.951 53.050 -0.002 0.000 0.891 93 N CB 2.003 40.493 38.487 0.004 0.000 1.447 93 N HN 0.775 nan 8.380 nan 0.000 0.507 94 V N -2.258 117.634 119.914 -0.036 0.000 2.914 94 V HA 0.795 4.915 4.120 0.000 0.000 0.314 94 V C -1.348 174.728 176.094 -0.030 0.000 1.084 94 V CA -0.572 61.705 62.300 -0.038 0.000 0.963 94 V CB 1.779 33.562 31.823 -0.068 0.000 1.025 94 V HN 0.872 nan 8.190 nan 0.000 0.432 95 D N 1.534 121.921 120.400 -0.021 0.000 2.936 95 D HA 0.666 5.306 4.640 0.000 0.000 0.238 95 D C -1.389 174.901 176.300 -0.016 0.000 1.248 95 D CA -0.137 53.854 54.000 -0.015 0.000 0.903 95 D CB 2.212 43.011 40.800 -0.002 0.000 1.544 95 D HN 0.636 nan 8.370 nan 0.000 0.543 96 V N 2.811 122.713 119.914 -0.020 0.000 2.604 96 V HA 0.612 4.732 4.120 0.000 0.000 0.305 96 V C -0.087 175.999 176.094 -0.015 0.000 1.043 96 V CA -0.599 61.687 62.300 -0.024 0.000 0.888 96 V CB 2.136 33.940 31.823 -0.031 0.000 0.995 96 V HN 0.660 nan 8.190 nan 0.000 0.429 97 T N 5.748 120.296 114.554 -0.010 0.000 2.833 97 T HA 0.584 4.934 4.350 0.000 0.000 0.297 97 T C -0.272 174.420 174.700 -0.013 0.000 1.015 97 T CA -0.128 61.971 62.100 -0.001 0.000 0.963 97 T CB 0.684 69.565 68.868 0.022 0.000 0.955 97 T HN 0.380 nan 8.240 nan 0.000 0.449 98 I N 4.021 124.579 120.570 -0.020 0.000 2.371 98 I HA 0.362 4.532 4.170 0.000 0.000 0.290 98 I C -0.055 176.046 176.117 -0.027 0.000 1.028 98 I CA -0.466 60.814 61.300 -0.033 0.000 1.345 98 I CB 0.796 38.777 38.000 -0.032 0.000 1.407 98 I HN 0.496 nan 8.210 nan 0.000 0.501 99 I N 6.913 127.461 120.570 -0.038 0.000 2.371 99 I HA 0.617 4.787 4.170 0.000 0.000 0.282 99 I C -0.009 176.078 176.117 -0.051 0.000 1.031 99 I CA -0.092 61.185 61.300 -0.038 0.000 1.180 99 I CB 0.958 38.939 38.000 -0.032 0.000 1.336 99 I HN 0.644 nan 8.210 nan 0.000 0.467 100 A N 4.391 127.192 122.820 -0.032 0.000 2.547 100 A HA 0.497 4.817 4.320 0.000 0.000 0.297 100 A C -0.033 177.555 177.584 0.007 0.000 1.056 100 A CA -0.479 51.554 52.037 -0.006 0.000 0.688 100 A CB 2.031 21.029 19.000 -0.003 0.000 1.282 100 A HN 0.507 nan 8.150 nan 0.000 0.400 101 Q N 0.545 120.369 119.800 0.040 0.000 2.096 101 Q HA 0.447 4.787 4.340 0.000 0.000 0.197 101 Q C 0.513 176.529 176.000 0.027 0.000 0.964 101 Q CA 2.123 57.949 55.803 0.039 0.000 0.838 101 Q CB 0.168 28.947 28.738 0.067 0.000 0.906 101 Q HN 1.537 nan 8.270 nan 0.000 0.444 102 A N -0.565 122.261 122.820 0.009 0.000 2.601 102 A HA 0.627 4.947 4.320 0.000 0.000 0.291 102 A C -2.756 174.613 177.584 -0.358 0.000 1.075 102 A CA -1.268 50.717 52.037 -0.086 0.000 0.671 102 A CB 0.769 19.787 19.000 0.029 0.000 1.277 102 A HN 0.055 nan 8.150 nan 0.000 0.417 103 P HA 0.293 nan 4.420 nan 0.000 0.275 103 P C -0.699 176.554 177.300 -0.078 0.000 1.266 103 P CA -0.307 62.633 63.100 -0.268 0.000 0.793 103 P CB 0.462 32.013 31.700 -0.248 0.000 1.074 104 K N 0.624 121.030 120.400 0.010 0.000 2.416 104 K HA 0.091 4.411 4.320 0.000 0.000 0.283 104 K C 1.292 177.947 176.600 0.092 0.000 1.037 104 K CA 0.318 56.626 56.287 0.035 0.000 0.995 104 K CB -0.012 32.509 32.500 0.034 0.000 0.938 104 K HN 0.261 nan 8.250 nan 0.000 0.475 105 M N 3.756 123.395 119.600 0.065 0.000 2.466 105 M HA -0.017 4.463 4.480 0.000 0.000 0.265 105 M C 1.451 177.796 176.300 0.075 0.000 1.122 105 M CA 0.517 55.878 55.300 0.102 0.000 1.157 105 M CB -0.884 31.739 32.600 0.038 0.000 1.352 105 M HN 0.667 nan 8.290 nan 0.000 0.464 106 L N 2.119 123.346 121.223 0.007 0.000 2.021 106 L HA -0.154 4.186 4.340 0.000 0.000 0.215 106 L C -0.782 176.031 176.870 -0.097 0.000 1.074 106 L CA 2.542 57.360 54.840 -0.036 0.000 0.760 106 L CB -1.931 40.104 42.059 -0.040 0.000 0.889 106 L HN 0.119 nan 8.230 nan 0.000 0.433 107 P HA -0.126 nan 4.420 nan 0.000 0.225 107 P C 0.885 177.961 177.300 -0.374 0.000 1.148 107 P CA 1.501 64.396 63.100 -0.342 0.000 0.779 107 P CB -0.166 31.227 31.700 -0.511 0.000 0.780 108 H N -2.203 116.846 119.070 -0.034 0.000 2.648 108 H HA 0.259 4.815 4.556 0.000 0.000 0.265 108 H C 1.976 177.273 175.328 -0.052 0.000 0.961 108 H CA 0.048 56.073 56.048 -0.039 0.000 1.185 108 H CB 0.045 29.795 29.762 -0.021 0.000 1.449 108 H HN 0.170 nan 8.280 nan 0.000 0.523 109 I N 1.451 122.043 120.570 0.036 0.000 2.226 109 I HA -0.154 4.016 4.170 0.000 0.000 0.245 109 I C -0.570 175.523 176.117 -0.040 0.000 1.100 109 I CA 0.937 62.237 61.300 0.001 0.000 1.374 109 I CB -1.056 36.936 38.000 -0.013 0.000 1.057 109 I HN 0.142 nan 8.210 nan 0.000 0.413 110 P HA -0.236 nan 4.420 nan 0.000 0.215 110 P C 1.527 178.747 177.300 -0.133 0.000 1.157 110 P CA 1.404 64.450 63.100 -0.090 0.000 0.874 110 P CB -0.002 31.645 31.700 -0.088 0.000 0.790 111 Q N -0.818 118.891 119.800 -0.153 0.000 2.170 111 Q HA -0.121 4.219 4.340 0.000 0.000 0.203 111 Q C 2.056 177.845 176.000 -0.352 0.000 0.976 111 Q CA 1.755 57.375 55.803 -0.305 0.000 0.858 111 Q CB -0.935 27.642 28.738 -0.269 0.000 0.907 111 Q HN 0.201 nan 8.270 nan 0.000 0.433 112 M N -0.694 118.842 119.600 -0.107 0.000 2.086 112 M HA -0.178 4.302 4.480 0.000 0.000 0.261 112 M C 2.137 178.435 176.300 -0.004 0.000 1.067 112 M CA 1.774 57.085 55.300 0.019 0.000 1.116 112 M CB -0.283 32.340 32.600 0.038 0.000 1.348 112 M HN 0.123 nan 8.290 nan 0.000 0.407 113 R N -0.191 120.273 120.500 -0.059 0.000 2.096 113 R HA -0.093 4.247 4.340 0.000 0.000 0.235 113 R C 2.185 178.437 176.300 -0.079 0.000 1.127 113 R CA 1.183 57.242 56.100 -0.068 0.000 0.968 113 R CB -0.652 29.595 30.300 -0.088 0.000 0.861 113 R HN 0.241 nan 8.270 nan 0.000 0.440 114 V N 0.621 120.454 119.914 -0.135 0.000 2.295 114 V HA -0.239 3.881 4.120 0.000 0.000 0.246 114 V C 2.015 178.100 176.094 -0.016 0.000 1.049 114 V CA 1.699 63.919 62.300 -0.134 0.000 1.024 114 V CB -0.505 31.170 31.823 -0.247 0.000 0.648 114 V HN 0.120 nan 8.190 nan 0.000 0.447 115 F N -0.048 119.881 119.950 -0.034 0.000 2.075 115 F HA -0.114 4.413 4.527 0.000 0.000 0.297 115 F C 2.206 177.974 175.800 -0.053 0.000 1.113 115 F CA 1.189 59.167 58.000 -0.035 0.000 1.218 115 F CB -0.986 37.993 39.000 -0.034 0.000 0.984 115 F HN 0.072 nan 8.300 nan 0.000 0.472 116 I N -0.243 120.412 120.570 0.141 0.000 2.226 116 I HA -0.302 3.868 4.170 0.000 0.000 0.245 116 I C 2.568 178.657 176.117 -0.047 0.000 1.100 116 I CA 1.278 62.584 61.300 0.011 0.000 1.374 116 I CB -0.742 37.244 38.000 -0.024 0.000 1.057 116 I HN 0.073 nan 8.210 nan 0.000 0.413 117 A N 0.075 122.876 122.820 -0.031 0.000 1.902 117 A HA -0.268 4.052 4.320 0.000 0.000 0.217 117 A C 2.341 179.919 177.584 -0.010 0.000 1.181 117 A CA 1.961 53.972 52.037 -0.044 0.000 0.623 117 A CB -0.622 18.351 19.000 -0.046 0.000 0.818 117 A HN 0.512 nan 8.150 nan 0.000 0.443 118 E N -0.287 119.935 120.200 0.037 0.000 2.047 118 E HA -0.227 4.123 4.350 0.000 0.000 0.191 118 E C 1.187 177.808 176.600 0.035 0.000 0.987 118 E CA 1.319 57.756 56.400 0.062 0.000 0.799 118 E CB -0.142 29.627 29.700 0.115 0.000 0.752 118 E HN 0.500 nan 8.360 nan 0.000 0.449 119 D N 0.330 120.734 120.400 0.006 0.000 2.178 119 D HA -0.112 4.528 4.640 0.000 0.000 0.201 119 D C 1.539 177.766 176.300 -0.121 0.000 0.980 119 D CA 0.831 54.817 54.000 -0.023 0.000 0.842 119 D CB 0.052 40.829 40.800 -0.039 0.000 0.948 119 D HN 0.284 nan 8.370 nan 0.000 0.472 120 L N -0.467 120.593 121.223 -0.271 0.000 2.653 120 L HA 0.256 4.596 4.340 0.000 0.000 0.231 120 L C 1.187 177.951 176.870 -0.176 0.000 1.153 120 L CA -0.101 54.345 54.840 -0.657 0.000 0.933 120 L CB -0.096 41.462 42.059 -0.835 0.000 1.175 120 L HN -0.010 nan 8.230 nan 0.000 0.473 121 G N 0.420 109.244 108.800 0.041 0.000 2.379 121 G HA2 -0.323 3.637 3.960 0.000 0.000 0.297 121 G HA3 -0.323 3.637 3.960 0.000 0.000 0.297 121 G C 0.113 175.076 174.900 0.105 0.000 1.004 121 G CA 0.576 45.753 45.100 0.128 0.000 0.921 121 G HN 0.452 nan 8.290 nan 0.000 0.511 122 C N -1.466 117.859 119.300 0.040 0.000 2.710 122 C HA 0.794 5.254 4.460 0.000 0.000 0.367 122 C C 0.810 175.866 174.990 0.111 0.000 1.315 122 C CA -1.082 57.973 59.018 0.061 0.000 1.764 122 C CB 1.440 29.179 27.740 -0.003 0.000 2.182 122 C HN 0.622 nan 8.230 nan 0.000 0.491 123 H N 0.803 119.874 119.070 0.001 0.000 2.551 123 H HA 0.306 4.862 4.556 0.000 0.000 0.358 123 H C 0.971 176.289 175.328 -0.017 0.000 1.151 123 H CA 0.383 56.429 56.048 -0.004 0.000 1.374 123 H CB 0.727 30.491 29.762 0.003 0.000 1.473 123 H HN 0.642 nan 8.280 nan 0.000 0.574 124 M N 1.385 120.645 119.600 -0.567 0.000 2.202 124 M HA -0.190 4.290 4.480 0.000 0.000 0.262 124 M C 0.881 177.001 176.300 -0.300 0.000 1.063 124 M CA 1.490 56.542 55.300 -0.414 0.000 1.097 124 M CB -0.001 32.321 32.600 -0.462 0.000 1.382 124 M HN 0.638 nan 8.290 nan 0.000 0.413 125 D N 0.436 120.637 120.400 -0.332 0.000 2.265 125 D HA -0.148 4.492 4.640 0.000 0.000 0.208 125 D C 1.022 177.291 176.300 -0.051 0.000 0.977 125 D CA 1.111 55.045 54.000 -0.109 0.000 0.871 125 D CB -0.276 40.539 40.800 0.026 0.000 0.925 125 D HN 0.342 nan 8.370 nan 0.000 0.485 126 D N -0.549 119.822 120.400 -0.048 0.000 2.349 126 D HA 0.062 4.702 4.640 0.000 0.000 0.214 126 D C -0.303 175.966 176.300 -0.051 0.000 1.063 126 D CA 0.116 54.100 54.000 -0.026 0.000 0.847 126 D CB 1.084 41.883 40.800 -0.001 0.000 0.933 126 D HN -0.016 nan 8.370 nan 0.000 0.513 127 V N 1.386 121.257 119.914 -0.072 0.000 2.407 127 V HA 0.307 4.427 4.120 0.000 0.000 0.291 127 V C -0.363 175.693 176.094 -0.063 0.000 1.018 127 V CA -0.980 61.277 62.300 -0.073 0.000 0.842 127 V CB 1.819 33.591 31.823 -0.086 0.000 0.996 127 V HN -0.112 nan 8.190 nan 0.000 0.426 128 N N 3.242 121.914 118.700 -0.047 0.000 2.342 128 N HA 0.739 5.479 4.740 0.000 0.000 0.293 128 N C -1.291 174.199 175.510 -0.033 0.000 1.026 128 N CA -0.297 52.730 53.050 -0.038 0.000 0.857 128 N CB 2.020 40.491 38.487 -0.027 0.000 1.256 128 N HN 0.414 nan 8.380 nan 0.000 0.484 129 V N 3.136 123.031 119.914 -0.031 0.000 2.638 129 V HA 0.550 4.670 4.120 0.000 0.000 0.306 129 V C -0.484 175.599 176.094 -0.019 0.000 1.052 129 V CA -0.792 61.493 62.300 -0.024 0.000 0.885 129 V CB 1.597 33.406 31.823 -0.023 0.000 0.999 129 V HN 0.774 nan 8.190 nan 0.000 0.424 130 K N 3.071 123.463 120.400 -0.014 0.000 2.480 130 K HA 0.985 5.305 4.320 0.000 0.000 0.258 130 K C -1.112 175.483 176.600 -0.009 0.000 0.990 130 K CA -0.881 55.399 56.287 -0.011 0.000 0.857 130 K CB 2.907 35.401 32.500 -0.009 0.000 1.384 130 K HN 0.781 nan 8.250 nan 0.000 0.446 131 A N 0.616 123.431 122.820 -0.008 0.000 2.435 131 A HA 0.732 5.052 4.320 0.000 0.000 0.304 131 A C -1.100 176.479 177.584 -0.007 0.000 1.064 131 A CA -0.638 51.394 52.037 -0.008 0.000 0.727 131 A CB 2.174 21.171 19.000 -0.005 0.000 1.284 131 A HN 0.730 nan 8.150 nan 0.000 0.415 132 T N -0.100 114.448 114.554 -0.009 0.000 2.843 132 T HA 0.721 5.071 4.350 0.000 0.000 0.302 132 T C -0.101 174.591 174.700 -0.014 0.000 1.232 132 T CA 0.325 62.420 62.100 -0.009 0.000 1.009 132 T CB 1.498 70.363 68.868 -0.006 0.000 1.254 132 T HN 1.496 nan 8.240 nan 0.000 0.504 133 T N -0.771 113.775 114.554 -0.013 0.000 2.923 133 T HA 0.566 4.916 4.350 0.000 0.000 0.281 133 T C 0.827 175.512 174.700 -0.026 0.000 0.995 133 T CA -0.018 62.071 62.100 -0.018 0.000 0.985 133 T CB 1.104 69.967 68.868 -0.009 0.000 1.114 133 T HN 0.736 nan 8.240 nan 0.000 0.548 134 T N -1.632 112.900 114.554 -0.037 0.000 3.269 134 T HA 0.282 4.632 4.350 0.000 0.000 0.269 134 T C -0.128 174.556 174.700 -0.027 0.000 0.993 134 T CA -0.604 61.471 62.100 -0.042 0.000 0.909 134 T CB -0.583 68.238 68.868 -0.079 0.000 1.115 134 T HN 0.717 nan 8.240 nan 0.000 0.543 135 E N 2.135 122.326 120.200 -0.015 0.000 2.297 135 E HA -0.198 4.152 4.350 0.000 0.000 0.228 135 E C 0.269 176.867 176.600 -0.003 0.000 1.213 135 E CA 0.620 57.016 56.400 -0.007 0.000 0.712 135 E CB -1.575 28.122 29.700 -0.006 0.000 1.202 135 E HN 0.703 nan 8.360 nan 0.000 0.376 136 K N -2.660 117.740 120.400 -0.000 0.000 3.407 136 K HA -0.215 4.105 4.320 0.000 0.000 0.312 136 K C 0.614 177.216 176.600 0.004 0.000 1.302 136 K CA 1.176 57.468 56.287 0.008 0.000 0.931 136 K CB -1.698 30.811 32.500 0.015 0.000 1.257 136 K HN 0.392 nan 8.250 nan 0.000 0.454 137 L N 0.482 121.698 121.223 -0.013 0.000 2.379 137 L HA 0.509 4.849 4.340 0.000 0.000 0.269 137 L C 1.514 178.358 176.870 -0.043 0.000 1.084 137 L CA 0.448 55.278 54.840 -0.016 0.000 0.802 137 L CB 1.135 43.183 42.059 -0.018 0.000 1.175 137 L HN 0.384 nan 8.230 nan 0.000 0.448 138 G N 1.325 110.114 108.800 -0.018 0.000 2.682 138 G HA2 -0.366 3.594 3.960 0.000 0.000 0.256 138 G HA3 -0.366 3.594 3.960 0.000 0.000 0.256 138 G C 0.217 175.114 174.900 -0.006 0.000 1.333 138 G CA 0.634 45.723 45.100 -0.018 0.000 0.904 138 G HN 0.877 nan 8.290 nan 0.000 0.569 139 F N -0.665 119.315 119.950 0.049 0.000 2.234 139 F HA 0.035 4.562 4.527 0.000 0.000 0.299 139 F C 2.724 178.563 175.800 0.064 0.000 1.087 139 F CA 2.103 60.135 58.000 0.053 0.000 1.340 139 F CB -1.146 37.879 39.000 0.042 0.000 1.031 139 F HN 0.717 nan 8.300 nan 0.000 0.500 140 T N -2.131 112.158 114.554 -0.442 0.000 2.857 140 T HA 0.083 4.433 4.350 0.000 0.000 0.266 140 T C 2.196 176.880 174.700 -0.027 0.000 1.048 140 T CA 0.864 62.852 62.100 -0.186 0.000 1.139 140 T CB -1.271 67.408 68.868 -0.315 0.000 0.874 140 T HN 0.397 nan 8.240 nan 0.000 0.455 141 G N 1.527 110.292 108.800 -0.057 0.000 2.408 141 G HA2 -0.110 3.851 3.960 0.000 0.000 0.217 141 G HA3 -0.110 3.851 3.960 0.000 0.000 0.217 141 G C 1.770 176.700 174.900 0.052 0.000 1.150 141 G CA -0.063 45.036 45.100 -0.000 0.000 0.776 141 G HN 0.508 nan 8.290 nan 0.000 0.542 142 R N 0.284 120.831 120.500 0.078 0.000 2.323 142 R HA 0.185 4.525 4.340 0.000 0.000 0.198 142 R C 1.591 177.983 176.300 0.152 0.000 0.988 142 R CA 0.389 56.553 56.100 0.106 0.000 1.041 142 R CB -0.063 30.306 30.300 0.114 0.000 0.926 142 R HN 0.352 nan 8.270 nan 0.000 0.476 143 G N 1.604 110.523 108.800 0.198 0.000 2.221 143 G HA2 -0.304 3.656 3.960 0.000 0.000 0.265 143 G HA3 -0.304 3.656 3.960 0.000 0.000 0.265 143 G C 0.391 175.575 174.900 0.474 0.000 1.041 143 G CA 0.489 45.779 45.100 0.317 0.000 0.807 143 G HN 0.473 nan 8.290 nan 0.000 0.502 144 E N -0.851 119.589 120.200 0.399 0.000 2.250 144 E HA 0.387 4.737 4.350 0.000 0.000 0.192 144 E C 1.605 178.377 176.600 0.286 0.000 0.986 144 E CA 0.714 57.337 56.400 0.372 0.000 0.849 144 E CB 0.367 30.233 29.700 0.275 0.000 0.797 144 E HN 0.829 nan 8.360 nan 0.000 0.482 145 G N 0.036 108.913 108.800 0.127 0.000 2.490 145 G HA2 0.528 4.488 3.960 0.000 0.000 0.308 145 G HA3 0.528 4.488 3.960 0.000 0.000 0.308 145 G C -1.672 173.040 174.900 -0.313 0.000 1.286 145 G CA -0.900 43.940 45.100 -0.432 0.000 0.825 145 G HN -0.020 nan 8.290 nan 0.000 0.479 146 I N 0.594 120.972 120.570 -0.320 0.000 2.545 146 I HA 0.655 4.825 4.170 0.000 0.000 0.292 146 I C 0.265 176.339 176.117 -0.072 0.000 1.040 146 I CA -0.938 60.264 61.300 -0.163 0.000 1.068 146 I CB 2.165 40.041 38.000 -0.207 0.000 1.251 146 I HN 0.750 nan 8.210 nan 0.000 0.424 147 A N 4.609 127.387 122.820 -0.070 0.000 2.330 147 A HA 0.874 5.194 4.320 0.000 0.000 0.329 147 A C -1.215 176.252 177.584 -0.195 0.000 1.135 147 A CA -0.386 51.558 52.037 -0.154 0.000 0.817 147 A CB 1.538 20.512 19.000 -0.043 0.000 1.269 147 A HN 0.777 nan 8.150 nan 0.000 0.469 148 C N 0.663 119.764 119.300 -0.332 0.000 2.782 148 C HA 0.603 5.063 4.460 0.000 0.000 0.328 148 C C -0.551 174.326 174.990 -0.188 0.000 1.145 148 C CA -0.639 58.264 59.018 -0.192 0.000 1.358 148 C CB 1.400 29.046 27.740 -0.156 0.000 1.841 148 C HN 0.929 nan 8.230 nan 0.000 0.477 149 E N 1.226 121.412 120.200 -0.024 0.000 2.263 149 E HA 0.815 5.165 4.350 0.000 0.000 0.264 149 E C -0.708 175.853 176.600 -0.066 0.000 0.923 149 E CA -0.605 55.801 56.400 0.011 0.000 0.802 149 E CB 2.466 32.258 29.700 0.152 0.000 1.228 149 E HN 0.788 nan 8.360 nan 0.000 0.417 150 A N 0.902 123.626 122.820 -0.161 0.000 2.547 150 A HA 0.588 4.908 4.320 0.000 0.000 0.297 150 A C -0.856 176.663 177.584 -0.108 0.000 1.056 150 A CA -0.733 51.242 52.037 -0.102 0.000 0.688 150 A CB 1.399 20.348 19.000 -0.085 0.000 1.282 150 A HN 0.385 nan 8.150 nan 0.000 0.400 151 V N -1.501 118.401 119.914 -0.021 0.000 2.960 151 V HA 1.033 5.153 4.120 0.000 0.000 0.315 151 V C -0.027 176.071 176.094 0.007 0.000 1.087 151 V CA -0.370 61.944 62.300 0.024 0.000 0.982 151 V CB 1.338 33.203 31.823 0.070 0.000 1.039 151 V HN 2.304 nan 8.190 nan 0.000 0.437 152 A N 2.986 125.816 122.820 0.017 0.000 2.486 152 A HA 0.868 5.188 4.320 0.000 0.000 0.300 152 A C -1.648 175.947 177.584 0.018 0.000 1.048 152 A CA -0.571 51.471 52.037 0.007 0.000 0.696 152 A CB 1.812 20.813 19.000 0.001 0.000 1.278 152 A HN 1.158 nan 8.150 nan 0.000 0.405 153 L N 2.111 123.348 121.223 0.022 0.000 2.333 153 L HA 0.687 5.027 4.340 0.000 0.000 0.280 153 L C -0.866 176.037 176.870 0.055 0.000 1.004 153 L CA -0.266 54.594 54.840 0.033 0.000 0.820 153 L CB 1.230 43.311 42.059 0.036 0.000 1.247 153 L HN 0.674 nan 8.230 nan 0.000 0.416 154 L N 5.287 126.541 121.223 0.052 0.000 2.334 154 L HA 0.608 4.948 4.340 0.000 0.000 0.273 154 L C -0.697 176.262 176.870 0.149 0.000 1.013 154 L CA -0.744 54.157 54.840 0.102 0.000 0.816 154 L CB 2.080 44.125 42.059 -0.023 0.000 1.278 154 L HN 0.465 nan 8.230 nan 0.000 0.431 155 I N 1.658 122.359 120.570 0.218 0.000 2.474 155 I HA 0.313 4.483 4.170 0.000 0.000 0.294 155 I C 0.216 176.486 176.117 0.255 0.000 1.005 155 I CA -0.211 61.207 61.300 0.197 0.000 1.113 155 I CB 2.284 40.366 38.000 0.137 0.000 1.289 155 I HN 0.647 nan 8.210 nan 0.000 0.436 156 K N 4.845 125.360 120.400 0.192 0.000 3.533 156 K HA 0.828 5.148 4.320 0.000 0.000 0.215 156 K C -0.150 176.453 176.600 0.006 0.000 1.143 156 K CA 0.163 56.469 56.287 0.031 0.000 1.479 156 K CB 0.783 33.238 32.500 -0.075 0.000 2.075 156 K HN 0.723 nan 8.250 nan 0.000 0.476 157 A N 0.000 122.820 122.820 -0.001 0.000 2.254 157 A HA 0.000 4.320 4.320 0.000 0.000 0.244 157 A CA 0.000 nan 52.037 nan 0.000 0.836 157 A CB 0.000 19.000 19.000 0.000 0.000 0.831 157 A HN 0.000 nan 8.150 nan 0.000 0.486