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 3lyp_1_A DATA FIRST_RESID 8 DATA SEQUENCE RLACYSDPAD HYSHRVRIVL AEKGVSAEII SVEXXXQPPK LIEVNPYGSL DATA SEQUENCE PTLVDRXLAL WESTVVXEYL DERYPHPPLL PVYPVARANS RLLIHRIQRD DATA SEQUENCE WCGQVDLILD PRTKEAARVQ ARKELRESLT GVSPLFADKP FFLSEEQSLV DATA SEQUENCE DCCLLPILWR LPVLGIELPR QAKPLLDYXE RQFAREAFQA SLSGVERDXR 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.327 176.300 0.044 0.000 0.893 8 R CA 0.000 56.123 56.100 0.039 0.000 0.921 8 R CB 0.000 30.320 30.300 0.033 0.000 0.687 9 L N 1.772 123.028 121.223 0.055 0.000 2.410 9 L HA 0.547 4.894 4.340 0.011 0.000 0.273 9 L C -0.847 176.035 176.870 0.021 0.000 1.144 9 L CA 0.779 55.660 54.840 0.069 0.000 0.863 9 L CB 0.774 42.893 42.059 0.100 0.000 1.140 9 L HN 0.593 nan 8.230 nan 0.000 0.463 10 A N 4.452 127.282 122.820 0.015 0.000 2.515 10 A HA 0.712 5.038 4.320 0.011 0.000 0.296 10 A C -1.439 176.119 177.584 -0.043 0.000 1.094 10 A CA -0.566 51.434 52.037 -0.063 0.000 0.718 10 A CB 1.583 20.496 19.000 -0.145 0.000 1.307 10 A HN 0.762 nan 8.150 nan 0.000 0.408 11 C N 1.462 120.701 119.300 -0.101 0.000 2.381 11 C HA 0.686 5.152 4.460 0.011 0.000 0.328 11 C C -1.324 173.606 174.990 -0.100 0.000 1.190 11 C CA -0.790 58.216 59.018 -0.020 0.000 1.369 11 C CB -0.911 26.843 27.740 0.024 0.000 2.029 11 C HN 0.679 nan 8.230 nan 0.000 0.448 12 Y N 3.888 124.216 120.300 0.046 0.000 2.436 12 Y HA 0.418 4.973 4.550 0.008 0.000 0.336 12 Y C 0.984 176.907 175.900 0.038 0.000 1.049 12 Y CA 0.840 58.960 58.100 0.033 0.000 1.294 12 Y CB 0.906 39.381 38.460 0.026 0.000 1.179 12 Y HN 0.697 nan 8.280 nan 0.000 0.520 13 S N 2.654 118.437 115.700 0.138 0.000 2.547 13 S HA 0.237 4.713 4.470 0.011 0.000 0.281 13 S C -1.498 173.148 174.600 0.077 0.000 1.118 13 S CA -1.030 57.226 58.200 0.093 0.000 0.947 13 S CB 1.053 64.279 63.200 0.042 0.000 1.053 13 S HN 0.642 nan 8.310 nan 0.000 0.482 14 D N 4.809 125.255 120.400 0.076 0.000 2.336 14 D HA 0.318 4.965 4.640 0.011 0.000 0.249 14 D C -1.234 175.087 176.300 0.035 0.000 1.213 14 D CA -2.103 51.932 54.000 0.059 0.000 0.870 14 D CB 1.651 42.495 40.800 0.073 0.000 1.076 14 D HN 0.339 nan 8.370 nan 0.000 0.483 15 P HA -0.080 nan 4.420 nan 0.000 0.225 15 P C 0.682 177.965 177.300 -0.028 0.000 1.148 15 P CA 0.571 63.654 63.100 -0.029 0.000 0.779 15 P CB 0.326 32.007 31.700 -0.031 0.000 0.780 16 A N -0.756 122.074 122.820 0.017 0.000 2.147 16 A HA 0.067 4.393 4.320 0.011 0.000 0.211 16 A C 0.777 178.412 177.584 0.085 0.000 1.160 16 A CA 0.228 52.290 52.037 0.043 0.000 0.781 16 A CB -0.651 18.381 19.000 0.052 0.000 0.842 16 A HN 0.153 nan 8.150 nan 0.000 0.475 17 D N -1.760 118.696 120.400 0.093 0.000 2.168 17 D HA 0.370 5.016 4.640 0.011 0.000 0.246 17 D C 1.075 177.466 176.300 0.151 0.000 1.050 17 D CA -0.371 53.710 54.000 0.135 0.000 0.857 17 D CB 0.836 41.714 40.800 0.130 0.000 1.169 17 D HN 0.471 nan 8.370 nan 0.000 0.453 18 H N 1.612 120.724 119.070 0.070 0.000 2.457 18 H HA -0.109 4.453 4.556 0.009 0.000 0.294 18 H C 0.768 176.081 175.328 -0.026 0.000 1.064 18 H CA 1.322 57.388 56.048 0.030 0.000 1.330 18 H CB -0.249 29.473 29.762 -0.067 0.000 1.395 18 H HN 0.462 nan 8.280 nan 0.000 0.541 19 Y N 1.011 121.145 120.300 -0.277 0.000 2.263 19 Y HA -0.066 4.489 4.550 0.009 0.000 0.292 19 Y C 2.781 178.696 175.900 0.025 0.000 1.130 19 Y CA 1.192 59.209 58.100 -0.137 0.000 1.179 19 Y CB -0.161 38.194 38.460 -0.175 0.000 0.998 19 Y HN 0.265 nan 8.280 nan 0.000 0.532 20 S N -1.431 114.380 115.700 0.186 0.000 2.383 20 S HA -0.208 4.269 4.470 0.011 0.000 0.227 20 S C 1.839 176.543 174.600 0.172 0.000 1.026 20 S CA 1.061 59.355 58.200 0.157 0.000 0.981 20 S CB -0.479 62.791 63.200 0.117 0.000 0.818 20 S HN 0.617 nan 8.310 nan 0.000 0.472 21 H N 1.266 120.366 119.070 0.050 0.000 2.387 21 H HA -0.038 4.525 4.556 0.011 0.000 0.299 21 H C 2.369 177.729 175.328 0.053 0.000 1.099 21 H CA 1.117 57.176 56.048 0.019 0.000 1.315 21 H CB 0.116 29.898 29.762 0.033 0.000 1.380 21 H HN 0.246 nan 8.280 nan 0.000 0.513 22 R N -0.173 120.421 120.500 0.156 0.000 2.094 22 R HA -0.147 4.200 4.340 0.011 0.000 0.239 22 R C 2.444 178.812 176.300 0.114 0.000 1.137 22 R CA 1.712 57.878 56.100 0.110 0.000 0.943 22 R CB -0.387 30.002 30.300 0.148 0.000 0.850 22 R HN 0.188 nan 8.270 nan 0.000 0.433 23 V N 0.869 120.862 119.914 0.132 0.000 2.427 23 V HA -0.191 3.935 4.120 0.011 0.000 0.248 23 V C 2.259 178.407 176.094 0.089 0.000 1.051 23 V CA 1.584 63.954 62.300 0.116 0.000 1.048 23 V CB -0.475 31.425 31.823 0.128 0.000 0.666 23 V HN 0.290 nan 8.190 nan 0.000 0.456 24 R N -0.387 120.169 120.500 0.093 0.000 2.120 24 R HA -0.059 4.287 4.340 0.011 0.000 0.234 24 R C 2.197 178.519 176.300 0.037 0.000 1.123 24 R CA 1.371 57.502 56.100 0.052 0.000 0.975 24 R CB -0.339 29.980 30.300 0.033 0.000 0.866 24 R HN 0.458 nan 8.270 nan 0.000 0.446 25 I N -0.006 120.601 120.570 0.062 0.000 2.163 25 I HA -0.259 3.917 4.170 0.011 0.000 0.240 25 I C 2.210 178.352 176.117 0.042 0.000 1.081 25 I CA 1.154 62.481 61.300 0.045 0.000 1.353 25 I CB -0.299 37.743 38.000 0.070 0.000 1.054 25 I HN -0.047 nan 8.210 nan 0.000 0.407 26 V N 1.183 121.128 119.914 0.052 0.000 2.332 26 V HA -0.287 3.839 4.120 0.011 0.000 0.248 26 V C 2.418 178.521 176.094 0.016 0.000 1.055 26 V CA 1.780 64.105 62.300 0.041 0.000 1.038 26 V CB -0.597 31.264 31.823 0.063 0.000 0.651 26 V HN 0.369 nan 8.190 nan 0.000 0.450 27 L N 0.014 121.245 121.223 0.014 0.000 2.046 27 L HA -0.167 4.179 4.340 0.011 0.000 0.208 27 L C 2.707 179.547 176.870 -0.049 0.000 1.077 27 L CA 1.599 56.423 54.840 -0.025 0.000 0.747 27 L CB -0.764 41.285 42.059 -0.017 0.000 0.896 27 L HN 0.367 nan 8.230 nan 0.000 0.432 28 A N -0.559 122.242 122.820 -0.031 0.000 1.898 28 A HA -0.161 4.165 4.320 0.011 0.000 0.216 28 A C 2.212 179.781 177.584 -0.025 0.000 1.181 28 A CA 1.213 53.229 52.037 -0.035 0.000 0.620 28 A CB -0.299 18.680 19.000 -0.035 0.000 0.819 28 A HN 0.335 nan 8.150 nan 0.000 0.442 29 E N 0.249 120.441 120.200 -0.014 0.000 2.077 29 E HA -0.160 4.196 4.350 0.011 0.000 0.193 29 E C 1.541 178.117 176.600 -0.040 0.000 0.989 29 E CA 1.010 57.398 56.400 -0.020 0.000 0.800 29 E CB -0.197 29.492 29.700 -0.019 0.000 0.746 29 E HN 0.400 nan 8.360 nan 0.000 0.452 30 K N -0.403 119.967 120.400 -0.050 0.000 2.418 30 K HA 0.029 4.355 4.320 0.011 0.000 0.195 30 K C 0.980 177.527 176.600 -0.088 0.000 1.035 30 K CA 0.671 56.919 56.287 -0.064 0.000 1.003 30 K CB 0.048 32.498 32.500 -0.083 0.000 0.793 30 K HN 0.252 nan 8.250 nan 0.000 0.494 31 G N 2.076 110.825 108.800 -0.085 0.000 2.314 31 G HA2 -0.236 3.730 3.960 0.011 0.000 0.292 31 G HA3 -0.236 3.730 3.960 0.011 0.000 0.292 31 G C 0.562 175.375 174.900 -0.146 0.000 1.059 31 G CA 0.509 45.559 45.100 -0.082 0.000 0.982 31 G HN 0.230 nan 8.290 nan 0.000 0.505 32 V N -3.189 116.590 119.914 -0.224 0.000 3.596 32 V HA 0.509 4.635 4.120 0.011 0.000 0.289 32 V C 1.453 177.418 176.094 -0.216 0.000 1.336 32 V CA 0.802 62.888 62.300 -0.356 0.000 1.137 32 V CB -0.286 31.085 31.823 -0.753 0.000 0.966 32 V HN 1.368 nan 8.190 nan 0.000 0.428 33 S N -0.170 115.452 115.700 -0.131 0.000 3.635 33 S HA -0.164 4.312 4.470 0.011 0.000 0.328 33 S C 0.721 175.279 174.600 -0.071 0.000 1.135 33 S CA 0.538 58.688 58.200 -0.083 0.000 0.942 33 S CB -2.065 61.097 63.200 -0.064 0.000 0.930 33 S HN 1.771 nan 8.310 nan 0.000 0.512 34 A N 0.936 123.710 122.820 -0.077 0.000 2.425 34 A HA 0.456 4.783 4.320 0.011 0.000 0.249 34 A C 0.595 178.147 177.584 -0.053 0.000 1.084 34 A CA -0.100 51.907 52.037 -0.051 0.000 0.781 34 A CB 0.316 19.294 19.000 -0.036 0.000 1.019 34 A HN 0.316 nan 8.150 nan 0.000 0.490 35 E N 1.619 121.786 120.200 -0.056 0.000 2.257 35 E HA 0.158 4.514 4.350 0.011 0.000 0.278 35 E C -0.394 176.145 176.600 -0.102 0.000 1.049 35 E CA 0.006 56.360 56.400 -0.077 0.000 0.876 35 E CB 0.663 30.311 29.700 -0.087 0.000 1.035 35 E HN 0.366 nan 8.360 nan 0.000 0.419 36 I N 5.083 125.597 120.570 -0.094 0.000 2.304 36 I HA 0.259 4.435 4.170 0.011 0.000 0.291 36 I C 0.491 176.535 176.117 -0.122 0.000 1.018 36 I CA -0.572 60.669 61.300 -0.098 0.000 1.260 36 I CB 0.396 38.353 38.000 -0.072 0.000 1.390 36 I HN 0.318 nan 8.210 nan 0.000 0.475 37 I N 5.156 125.619 120.570 -0.178 0.000 2.330 37 I HA 0.183 4.359 4.170 0.011 0.000 0.286 37 I C 0.612 176.694 176.117 -0.060 0.000 1.025 37 I CA -0.281 60.909 61.300 -0.183 0.000 1.197 37 I CB 1.001 38.735 38.000 -0.443 0.000 1.358 37 I HN 0.438 nan 8.210 nan 0.000 0.467 38 S N 4.940 120.627 115.700 -0.022 0.000 2.533 38 S HA 0.283 4.759 4.470 0.011 0.000 0.282 38 S C -0.012 174.622 174.600 0.057 0.000 1.304 38 S CA -0.343 57.866 58.200 0.015 0.000 1.063 38 S CB 0.719 63.917 63.200 -0.003 0.000 0.881 38 S HN 0.349 nan 8.310 nan 0.000 0.493 39 V N 4.060 124.018 119.914 0.074 0.000 2.409 39 V HA 0.466 4.592 4.120 0.011 0.000 0.290 39 V C -0.005 176.119 176.094 0.050 0.000 1.017 39 V CA -0.672 61.676 62.300 0.080 0.000 0.841 39 V CB 1.463 33.355 31.823 0.115 0.000 1.003 39 V HN 0.856 nan 8.190 nan 0.000 0.426 45 P HA 0.048 nan 4.420 nan 0.000 0.264 45 P C -1.837 175.403 177.300 -0.101 0.000 1.183 45 P CA -0.634 62.438 63.100 -0.046 0.000 0.763 45 P CB 0.302 32.018 31.700 0.026 0.000 0.807 46 P HA -0.166 nan 4.420 nan 0.000 0.218 46 P C 1.331 178.581 177.300 -0.083 0.000 1.149 46 P CA 1.310 64.370 63.100 -0.067 0.000 0.817 46 P CB 0.142 31.822 31.700 -0.034 0.000 0.785 47 K N 0.200 120.566 120.400 -0.057 0.000 2.148 47 K HA -0.124 4.202 4.320 0.011 0.000 0.204 47 K C 1.795 178.286 176.600 -0.182 0.000 1.050 47 K CA 1.160 57.423 56.287 -0.039 0.000 0.942 47 K CB -1.390 31.165 32.500 0.093 0.000 0.724 47 K HN 0.016 nan 8.250 nan 0.000 0.446 48 L N 0.359 121.327 121.223 -0.424 0.000 2.005 48 L HA -0.014 4.333 4.340 0.011 0.000 0.207 48 L C 1.927 178.581 176.870 -0.361 0.000 1.072 48 L CA 1.533 55.979 54.840 -0.658 0.000 0.744 48 L CB -0.454 41.052 42.059 -0.922 0.000 0.895 48 L HN 0.151 nan 8.230 nan 0.000 0.433 49 I N 0.146 120.555 120.570 -0.268 0.000 2.361 49 I HA -0.260 3.917 4.170 0.011 0.000 0.251 49 I C 2.518 178.531 176.117 -0.173 0.000 1.133 49 I CA 1.449 62.621 61.300 -0.213 0.000 1.413 49 I CB -1.396 36.506 38.000 -0.162 0.000 1.073 49 I HN 0.576 nan 8.210 nan 0.000 0.424 50 E N 1.294 121.415 120.200 -0.133 0.000 2.085 50 E HA -0.203 4.153 4.350 0.011 0.000 0.194 50 E C 2.124 178.684 176.600 -0.067 0.000 0.994 50 E CA 2.360 58.710 56.400 -0.083 0.000 0.801 50 E CB 0.199 29.870 29.700 -0.049 0.000 0.743 50 E HN 0.416 nan 8.360 nan 0.000 0.453 51 V N -1.500 118.370 119.914 -0.074 0.000 3.125 51 V HA 0.154 4.280 4.120 0.011 0.000 0.249 51 V C 0.599 176.676 176.094 -0.029 0.000 1.113 51 V CA 0.558 62.858 62.300 -0.000 0.000 1.106 51 V CB 0.101 31.959 31.823 0.059 0.000 0.768 51 V HN 0.094 nan 8.190 nan 0.000 0.468 52 N N 1.829 120.383 118.700 -0.243 0.000 2.664 52 N HA 0.411 5.157 4.740 0.011 0.000 0.257 52 N C -1.913 173.294 175.510 -0.504 0.000 1.108 52 N CA -2.123 50.551 53.050 -0.628 0.000 0.822 52 N CB 1.873 39.873 38.487 -0.811 0.000 1.199 52 N HN 0.124 nan 8.380 nan 0.000 0.529 53 P HA -0.075 nan 4.420 nan 0.000 0.230 53 P C 0.466 177.494 177.300 -0.453 0.000 1.158 53 P CA 0.860 63.725 63.100 -0.392 0.000 0.769 53 P CB 0.074 31.552 31.700 -0.369 0.000 0.807 54 Y N 0.241 120.291 120.300 -0.416 0.000 2.457 54 Y HA 0.231 4.799 4.550 0.030 0.000 0.292 54 Y C 2.133 177.848 175.900 -0.307 0.000 1.125 54 Y CA 0.838 58.741 58.100 -0.329 0.000 1.254 54 Y CB -1.024 37.218 38.460 -0.364 0.000 1.012 54 Y HN 0.036 nan 8.280 nan 0.000 0.555 55 G N 1.063 109.717 108.800 -0.244 0.000 2.225 55 G HA2 -0.317 3.650 3.960 0.011 0.000 0.267 55 G HA3 -0.317 3.650 3.960 0.011 0.000 0.267 55 G C 0.180 174.983 174.900 -0.161 0.000 1.024 55 G CA 0.385 45.358 45.100 -0.212 0.000 0.784 55 G HN 0.469 nan 8.290 nan 0.000 0.507 56 S N -1.157 114.424 115.700 -0.198 0.000 2.652 56 S HA 0.841 5.317 4.470 0.011 0.000 0.270 56 S C -0.022 174.550 174.600 -0.048 0.000 1.243 56 S CA -0.842 57.294 58.200 -0.106 0.000 0.999 56 S CB 2.377 65.515 63.200 -0.104 0.000 0.973 56 S HN 0.658 nan 8.310 nan 0.000 0.544 57 L N 1.568 122.801 121.223 0.017 0.000 2.386 57 L HA 0.582 4.928 4.340 0.011 0.000 0.271 57 L C -2.404 174.527 176.870 0.101 0.000 0.993 57 L CA -2.218 52.667 54.840 0.077 0.000 0.819 57 L CB 2.487 44.594 42.059 0.079 0.000 1.294 57 L HN 0.550 nan 8.230 nan 0.000 0.414 58 P HA 0.303 nan 4.420 nan 0.000 0.281 58 P C -1.005 176.417 177.300 0.205 0.000 1.249 58 P CA -0.356 62.842 63.100 0.163 0.000 0.810 58 P CB 1.596 33.391 31.700 0.159 0.000 1.008 59 T N 2.061 116.757 114.554 0.237 0.000 2.841 59 T HA 0.400 4.756 4.350 0.011 0.000 0.285 59 T C -0.501 174.372 174.700 0.289 0.000 0.991 59 T CA -0.348 61.925 62.100 0.288 0.000 0.966 59 T CB 0.887 69.892 68.868 0.229 0.000 0.962 59 T HN 0.221 nan 8.240 nan 0.000 0.438 60 L N 4.882 126.248 121.223 0.239 0.000 2.309 60 L HA 0.805 5.151 4.340 0.011 0.000 0.282 60 L C -1.040 175.932 176.870 0.170 0.000 1.036 60 L CA -0.251 54.698 54.840 0.181 0.000 0.806 60 L CB 1.082 43.227 42.059 0.143 0.000 1.220 60 L HN 0.452 nan 8.230 nan 0.000 0.429 61 V N 3.802 123.811 119.914 0.159 0.000 2.789 61 V HA 0.682 4.809 4.120 0.011 0.000 0.311 61 V C -0.954 175.200 176.094 0.100 0.000 1.073 61 V CA -0.617 61.769 62.300 0.142 0.000 0.921 61 V CB 1.944 33.896 31.823 0.215 0.000 1.009 61 V HN 0.809 nan 8.190 nan 0.000 0.426 62 D N 1.089 121.536 120.400 0.080 0.000 2.677 62 D HA 0.680 5.326 4.640 0.011 0.000 0.298 62 D C 0.260 176.596 176.300 0.061 0.000 1.250 62 D CA -0.018 54.028 54.000 0.078 0.000 0.888 62 D CB 1.888 42.747 40.800 0.097 0.000 1.397 62 D HN 0.737 nan 8.370 nan 0.000 0.461 66 A N 5.970 128.793 122.820 0.005 0.000 2.476 66 A HA 0.817 5.143 4.320 0.011 0.000 0.280 66 A C -1.802 175.832 177.584 0.083 0.000 1.081 66 A CA -0.320 51.793 52.037 0.126 0.000 0.753 66 A CB 1.192 20.335 19.000 0.238 0.000 1.248 66 A HN 0.583 nan 8.150 nan 0.000 0.424 67 L N 1.672 122.951 121.223 0.094 0.000 2.388 67 L HA 0.872 5.218 4.340 0.011 0.000 0.264 67 L C -0.531 176.465 176.870 0.210 0.000 0.998 67 L CA -0.652 54.146 54.840 -0.069 0.000 0.817 67 L CB 2.098 44.049 42.059 -0.179 0.000 1.338 67 L HN 0.984 nan 8.230 nan 0.000 0.414 68 W N 0.479 121.773 121.300 -0.011 0.000 3.003 68 W HA 0.780 5.452 4.660 0.021 0.000 0.362 68 W C -1.094 175.406 176.519 -0.033 0.000 1.213 68 W CA -0.813 56.527 57.345 -0.008 0.000 1.157 68 W CB 0.723 30.176 29.460 -0.012 0.000 1.493 68 W HN 0.416 nan 8.180 nan 0.000 0.589 69 E N 0.315 120.630 120.200 0.192 0.000 7.504 69 E HA -0.182 4.175 4.350 0.011 0.000 0.337 69 E C 1.075 177.707 176.600 0.054 0.000 0.701 69 E CA 0.714 57.142 56.400 0.047 0.000 1.302 69 E CB -0.710 28.955 29.700 -0.059 0.000 0.927 69 E HN 0.891 nan 8.360 nan 0.000 0.263 70 S N 1.752 117.498 115.700 0.077 0.000 2.383 70 S HA -0.256 4.220 4.470 0.011 0.000 0.229 70 S C 1.780 176.446 174.600 0.110 0.000 1.030 70 S CA 2.292 60.569 58.200 0.128 0.000 1.002 70 S CB -0.579 62.746 63.200 0.210 0.000 0.829 70 S HN 0.795 nan 8.310 nan 0.000 0.467 71 T N -0.048 114.557 114.554 0.086 0.000 2.867 71 T HA 0.041 4.397 4.350 0.011 0.000 0.268 71 T C 1.782 176.511 174.700 0.048 0.000 1.057 71 T CA 1.055 63.199 62.100 0.073 0.000 1.136 71 T CB -0.974 67.932 68.868 0.064 0.000 0.874 71 T HN 0.243 nan 8.240 nan 0.000 0.466 72 V N 1.463 121.386 119.914 0.014 0.000 2.295 72 V HA -0.039 4.087 4.120 0.011 0.000 0.246 72 V C 2.039 178.165 176.094 0.053 0.000 1.049 72 V CA 0.863 63.157 62.300 -0.011 0.000 1.024 72 V CB -0.618 31.138 31.823 -0.112 0.000 0.648 72 V HN 0.405 nan 8.190 nan 0.000 0.447 76 Y N 2.267 122.567 120.300 0.000 0.000 2.128 76 Y HA -0.110 4.441 4.550 0.003 0.000 0.284 76 Y C 1.792 177.699 175.900 0.012 0.000 1.154 76 Y CA 2.284 60.379 58.100 -0.010 0.000 1.149 76 Y CB -0.219 38.237 38.460 -0.006 0.000 0.976 76 Y HN 0.125 nan 8.280 nan 0.000 0.505 77 L N -0.016 121.170 121.223 -0.061 0.000 2.083 77 L HA -0.209 4.138 4.340 0.011 0.000 0.209 77 L C 2.177 179.017 176.870 -0.050 0.000 1.083 77 L CA 1.835 56.658 54.840 -0.028 0.000 0.752 77 L CB -0.616 41.537 42.059 0.157 0.000 0.899 77 L HN 0.230 nan 8.230 nan 0.000 0.433 78 D N -0.167 120.205 120.400 -0.047 0.000 2.178 78 D HA -0.170 4.477 4.640 0.011 0.000 0.202 78 D C 2.069 178.309 176.300 -0.101 0.000 0.974 78 D CA 1.047 55.020 54.000 -0.046 0.000 0.841 78 D CB 0.223 41.006 40.800 -0.029 0.000 0.953 78 D HN 0.311 nan 8.370 nan 0.000 0.478 79 E N -0.654 119.447 120.200 -0.165 0.000 2.112 79 E HA -0.109 4.247 4.350 0.011 0.000 0.190 79 E C 2.037 178.461 176.600 -0.294 0.000 0.979 79 E CA 0.413 56.700 56.400 -0.187 0.000 0.814 79 E CB 0.102 29.716 29.700 -0.144 0.000 0.762 79 E HN 0.036 nan 8.360 nan 0.000 0.460 80 R N 0.412 120.587 120.500 -0.542 0.000 2.090 80 R HA -0.062 4.285 4.340 0.011 0.000 0.228 80 R C -0.096 175.769 176.300 -0.725 0.000 1.110 80 R CA 1.132 56.761 56.100 -0.786 0.000 0.973 80 R CB 0.023 29.476 30.300 -1.413 0.000 0.869 80 R HN 0.053 nan 8.270 nan 0.000 0.440 81 Y N -0.398 119.792 120.300 -0.183 0.000 2.686 81 Y HA 0.382 4.937 4.550 0.008 0.000 0.331 81 Y C -1.937 173.923 175.900 -0.066 0.000 0.996 81 Y CA -2.988 55.054 58.100 -0.096 0.000 1.293 81 Y CB 1.915 40.327 38.460 -0.080 0.000 1.092 81 Y HN 0.070 nan 8.280 nan 0.000 0.524 82 P HA -0.122 nan 4.420 nan 0.000 0.221 82 P C -0.005 177.335 177.300 0.066 0.000 1.150 82 P CA 1.379 64.499 63.100 0.033 0.000 0.800 82 P CB 0.284 31.994 31.700 0.017 0.000 0.787 83 H N 0.361 119.440 119.070 0.015 0.000 2.459 83 H HA 0.339 4.902 4.556 0.012 0.000 0.332 83 H C -2.343 172.985 175.328 -0.000 0.000 1.094 83 H CA -2.454 53.594 56.048 0.000 0.000 1.224 83 H CB 1.011 30.772 29.762 -0.001 0.000 1.449 83 H HN -0.119 nan 8.280 nan 0.000 0.484 84 P HA 0.176 nan 4.420 nan 0.000 0.277 84 P C -2.832 174.283 177.300 -0.309 0.000 1.240 84 P CA -1.833 60.760 63.100 -0.846 0.000 0.798 84 P CB 0.696 31.988 31.700 -0.681 0.000 0.979 85 P HA 0.116 nan 4.420 nan 0.000 0.267 85 P C 0.216 177.440 177.300 -0.127 0.000 1.205 85 P CA 0.291 63.318 63.100 -0.121 0.000 0.765 85 P CB 0.660 32.305 31.700 -0.092 0.000 0.828 86 L N 2.421 123.590 121.223 -0.091 0.000 2.808 86 L HA 0.320 4.666 4.340 0.011 0.000 0.246 86 L C 0.587 177.424 176.870 -0.055 0.000 1.153 86 L CA 0.148 54.942 54.840 -0.078 0.000 0.956 86 L CB 0.013 42.043 42.059 -0.049 0.000 1.270 86 L HN 0.293 nan 8.230 nan 0.000 0.528 87 L N -0.799 120.389 121.223 -0.058 0.000 2.376 87 L HA 0.547 4.893 4.340 0.011 0.000 0.258 87 L C -2.277 174.557 176.870 -0.060 0.000 1.013 87 L CA -1.849 52.962 54.840 -0.048 0.000 0.822 87 L CB 2.223 44.259 42.059 -0.038 0.000 1.388 87 L HN -0.210 nan 8.230 nan 0.000 0.413 88 P HA 0.041 nan 4.420 nan 0.000 0.271 88 P C 0.435 177.682 177.300 -0.089 0.000 1.238 88 P CA -0.389 62.681 63.100 -0.051 0.000 0.794 88 P CB 0.780 32.470 31.700 -0.016 0.000 0.959 89 V N -1.021 118.799 119.914 -0.157 0.000 2.825 89 V HA -0.015 4.112 4.120 0.011 0.000 0.246 89 V C 0.292 176.174 176.094 -0.354 0.000 1.068 89 V CA 1.218 63.327 62.300 -0.318 0.000 1.088 89 V CB -0.721 30.792 31.823 -0.516 0.000 0.733 89 V HN 0.408 nan 8.190 nan 0.000 0.468 90 Y N -0.190 120.099 120.300 -0.019 0.000 2.376 90 Y HA 0.373 4.929 4.550 0.010 0.000 0.325 90 Y C -1.336 174.552 175.900 -0.021 0.000 1.199 90 Y CA -2.617 55.472 58.100 -0.018 0.000 1.206 90 Y CB 0.334 38.784 38.460 -0.017 0.000 1.229 90 Y HN -0.058 nan 8.280 nan 0.000 0.480 91 P HA -0.170 nan 4.420 nan 0.000 0.216 91 P C 1.538 178.868 177.300 0.048 0.000 1.153 91 P CA 1.301 64.446 63.100 0.075 0.000 0.848 91 P CB 0.302 32.037 31.700 0.059 0.000 0.787 92 V N 0.231 120.175 119.914 0.050 0.000 2.307 92 V HA -0.242 3.885 4.120 0.011 0.000 0.245 92 V C 2.466 178.569 176.094 0.015 0.000 1.045 92 V CA 2.296 64.607 62.300 0.019 0.000 1.024 92 V CB -1.684 30.141 31.823 0.003 0.000 0.651 92 V HN 0.091 nan 8.190 nan 0.000 0.449 93 A N -0.194 122.648 122.820 0.036 0.000 1.933 93 A HA -0.226 4.100 4.320 0.011 0.000 0.218 93 A C 2.340 179.924 177.584 -0.000 0.000 1.175 93 A CA 1.794 53.841 52.037 0.017 0.000 0.628 93 A CB -0.483 18.541 19.000 0.040 0.000 0.814 93 A HN 0.521 nan 8.150 nan 0.000 0.444 94 R N -0.531 119.974 120.500 0.009 0.000 2.081 94 R HA -0.059 4.287 4.340 0.011 0.000 0.235 94 R C 2.456 178.748 176.300 -0.012 0.000 1.131 94 R CA 1.208 57.304 56.100 -0.007 0.000 0.960 94 R CB -0.430 29.867 30.300 -0.005 0.000 0.856 94 R HN 0.510 nan 8.270 nan 0.000 0.436 95 A N 1.425 124.239 122.820 -0.009 0.000 1.898 95 A HA -0.158 4.169 4.320 0.011 0.000 0.216 95 A C 1.711 179.279 177.584 -0.026 0.000 1.181 95 A CA 1.352 53.379 52.037 -0.017 0.000 0.620 95 A CB -0.399 18.592 19.000 -0.015 0.000 0.819 95 A HN 0.234 nan 8.150 nan 0.000 0.442 96 N N 0.488 119.169 118.700 -0.032 0.000 2.120 96 N HA -0.105 4.642 4.740 0.011 0.000 0.188 96 N C 1.959 177.429 175.510 -0.067 0.000 1.024 96 N CA 1.638 54.657 53.050 -0.052 0.000 0.852 96 N CB -0.452 37.999 38.487 -0.060 0.000 1.003 96 N HN 0.448 nan 8.380 nan 0.000 0.424 97 S N 0.901 116.567 115.700 -0.057 0.000 2.368 97 S HA -0.020 4.457 4.470 0.011 0.000 0.225 97 S C 1.913 176.495 174.600 -0.030 0.000 1.030 97 S CA 0.768 58.934 58.200 -0.057 0.000 0.999 97 S CB -0.013 63.164 63.200 -0.040 0.000 0.844 97 S HN 0.351 nan 8.310 nan 0.000 0.459 98 R N 0.427 120.918 120.500 -0.015 0.000 2.081 98 R HA -0.051 4.296 4.340 0.011 0.000 0.235 98 R C 2.322 178.634 176.300 0.020 0.000 1.131 98 R CA 1.156 57.259 56.100 0.005 0.000 0.960 98 R CB -0.603 29.695 30.300 -0.003 0.000 0.856 98 R HN 0.276 nan 8.270 nan 0.000 0.436 99 L N 1.225 122.448 121.223 0.000 0.000 2.083 99 L HA -0.125 4.222 4.340 0.011 0.000 0.209 99 L C 1.954 178.832 176.870 0.014 0.000 1.083 99 L CA 1.550 56.404 54.840 0.023 0.000 0.752 99 L CB -0.346 41.710 42.059 -0.006 0.000 0.899 99 L HN 0.130 nan 8.230 nan 0.000 0.433 100 L N -1.059 120.133 121.223 -0.053 0.000 2.046 100 L HA -0.257 4.089 4.340 0.011 0.000 0.208 100 L C 2.517 179.358 176.870 -0.048 0.000 1.077 100 L CA 1.542 56.318 54.840 -0.108 0.000 0.747 100 L CB -0.525 41.409 42.059 -0.208 0.000 0.896 100 L HN 0.269 nan 8.230 nan 0.000 0.432 101 I N -0.783 119.795 120.570 0.014 0.000 2.163 101 I HA -0.359 3.817 4.170 0.011 0.000 0.243 101 I C 2.659 178.822 176.117 0.076 0.000 1.085 101 I CA 1.546 62.886 61.300 0.068 0.000 1.347 101 I CB -0.430 37.621 38.000 0.086 0.000 1.044 101 I HN 0.332 nan 8.210 nan 0.000 0.408 102 H N 1.391 120.457 119.070 -0.008 0.000 2.353 102 H HA -0.124 4.427 4.556 -0.009 0.000 0.300 102 H C 2.349 177.654 175.328 -0.038 0.000 1.090 102 H CA 1.792 57.835 56.048 -0.008 0.000 1.327 102 H CB 0.007 29.758 29.762 -0.019 0.000 1.383 102 H HN 0.130 nan 8.280 nan 0.000 0.508 103 R N -0.293 120.068 120.500 -0.231 0.000 2.092 103 R HA -0.031 4.315 4.340 0.011 0.000 0.231 103 R C 2.557 178.616 176.300 -0.402 0.000 1.119 103 R CA 1.488 57.375 56.100 -0.354 0.000 0.970 103 R CB -0.191 29.954 30.300 -0.257 0.000 0.864 103 R HN 0.375 nan 8.270 nan 0.000 0.440 104 I N 0.734 121.124 120.570 -0.298 0.000 2.163 104 I HA -0.316 3.860 4.170 0.011 0.000 0.243 104 I C 2.671 178.770 176.117 -0.029 0.000 1.085 104 I CA 1.278 62.449 61.300 -0.214 0.000 1.347 104 I CB -0.215 37.826 38.000 0.067 0.000 1.044 104 I HN 0.149 nan 8.210 nan 0.000 0.408 105 Q N 1.278 121.076 119.800 -0.003 0.000 2.030 105 Q HA -0.249 4.098 4.340 0.011 0.000 0.204 105 Q C 2.292 178.298 176.000 0.010 0.000 0.986 105 Q CA 1.870 57.721 55.803 0.080 0.000 0.843 105 Q CB -0.311 28.487 28.738 0.100 0.000 0.904 105 Q HN 0.285 nan 8.270 nan 0.000 0.420 106 R N -0.586 119.811 120.500 -0.172 0.000 2.073 106 R HA -0.135 4.211 4.340 0.011 0.000 0.234 106 R C 0.881 177.140 176.300 -0.068 0.000 1.134 106 R CA 1.907 57.913 56.100 -0.157 0.000 0.952 106 R CB -0.085 30.005 30.300 -0.349 0.000 0.850 106 R HN 0.322 nan 8.270 nan 0.000 0.433 107 D N -1.635 118.687 120.400 -0.130 0.000 2.324 107 D HA -0.043 4.603 4.640 0.011 0.000 0.212 107 D C 1.385 177.797 176.300 0.187 0.000 0.984 107 D CA 0.650 54.612 54.000 -0.063 0.000 0.885 107 D CB 0.064 40.706 40.800 -0.263 0.000 0.996 107 D HN 0.298 nan 8.370 nan 0.000 0.505 108 W N 0.080 121.395 121.300 0.026 0.000 2.850 108 W HA 0.137 4.809 4.660 0.019 0.000 0.260 108 W C 2.098 178.626 176.519 0.016 0.000 1.129 108 W CA -0.573 56.783 57.345 0.019 0.000 1.587 108 W CB -1.205 28.270 29.460 0.025 0.000 1.041 108 W HN -0.028 nan 8.180 nan 0.000 0.614 109 C N 0.765 120.235 119.300 0.284 0.000 2.435 109 C HA 0.001 4.468 4.460 0.011 0.000 0.279 109 C C 2.862 177.986 174.990 0.224 0.000 1.321 109 C CA 1.506 60.660 59.018 0.227 0.000 1.752 109 C CB -1.696 26.252 27.740 0.346 0.000 1.959 109 C HN 0.479 nan 8.230 nan 0.000 0.500 110 G N -0.113 108.801 108.800 0.190 0.000 2.422 110 G HA2 -0.199 3.767 3.960 0.011 0.000 0.218 110 G HA3 -0.199 3.767 3.960 0.011 0.000 0.218 110 G C 1.670 176.651 174.900 0.134 0.000 1.146 110 G CA 0.607 45.800 45.100 0.156 0.000 0.769 110 G HN 0.576 nan 8.290 nan 0.000 0.547 111 Q N 0.132 120.010 119.800 0.130 0.000 2.083 111 Q HA -0.003 4.344 4.340 0.011 0.000 0.198 111 Q C 2.963 179.003 176.000 0.067 0.000 0.969 111 Q CA 0.880 56.739 55.803 0.094 0.000 0.838 111 Q CB -0.627 28.168 28.738 0.094 0.000 0.900 111 Q HN 0.413 nan 8.270 nan 0.000 0.436 112 V N 2.245 122.189 119.914 0.051 0.000 2.255 112 V HA -0.257 3.869 4.120 0.011 0.000 0.247 112 V C 1.759 177.894 176.094 0.068 0.000 1.051 112 V CA 2.177 64.472 62.300 -0.008 0.000 1.018 112 V CB -0.605 31.110 31.823 -0.181 0.000 0.641 112 V HN 0.244 nan 8.190 nan 0.000 0.445 113 D N -0.180 120.311 120.400 0.152 0.000 2.144 113 D HA -0.132 4.515 4.640 0.011 0.000 0.199 113 D C 2.155 178.533 176.300 0.130 0.000 0.984 113 D CA 1.045 55.165 54.000 0.200 0.000 0.834 113 D CB -0.292 40.670 40.800 0.270 0.000 0.955 113 D HN 0.319 nan 8.370 nan 0.000 0.465 114 L N 0.385 121.670 121.223 0.103 0.000 2.012 114 L HA -0.175 4.171 4.340 0.011 0.000 0.210 114 L C 2.452 179.358 176.870 0.060 0.000 1.073 114 L CA 0.926 55.811 54.840 0.076 0.000 0.748 114 L CB -0.241 41.858 42.059 0.066 0.000 0.891 114 L HN 0.036 nan 8.230 nan 0.000 0.431 115 I N -0.496 120.104 120.570 0.051 0.000 2.226 115 I HA -0.329 3.848 4.170 0.011 0.000 0.245 115 I C 2.215 178.357 176.117 0.041 0.000 1.100 115 I CA 1.313 62.634 61.300 0.035 0.000 1.374 115 I CB -0.153 37.857 38.000 0.017 0.000 1.057 115 I HN 0.238 nan 8.210 nan 0.000 0.413 116 L N -0.413 120.845 121.223 0.059 0.000 2.395 116 L HA -0.026 4.320 4.340 0.011 0.000 0.218 116 L C 0.975 177.887 176.870 0.070 0.000 1.130 116 L CA 0.160 55.041 54.840 0.068 0.000 0.826 116 L CB -0.431 41.685 42.059 0.096 0.000 0.941 116 L HN 0.229 nan 8.230 nan 0.000 0.451 117 D N 1.817 122.260 120.400 0.072 0.000 2.417 117 D HA 0.013 4.660 4.640 0.011 0.000 0.250 117 D C -1.486 174.843 176.300 0.049 0.000 1.166 117 D CA -1.372 52.667 54.000 0.066 0.000 0.881 117 D CB 1.673 42.513 40.800 0.067 0.000 1.164 117 D HN -0.012 nan 8.370 nan 0.000 0.467 118 P HA -0.065 nan 4.420 nan 0.000 0.230 118 P C 0.698 178.016 177.300 0.030 0.000 1.158 118 P CA 0.654 63.775 63.100 0.034 0.000 0.769 118 P CB 0.263 31.982 31.700 0.032 0.000 0.807 119 R N -0.955 119.564 120.500 0.032 0.000 2.300 119 R HA 0.137 4.483 4.340 0.011 0.000 0.199 119 R C 0.549 176.865 176.300 0.028 0.000 0.920 119 R CA 0.233 56.350 56.100 0.028 0.000 1.046 119 R CB -0.388 29.930 30.300 0.029 0.000 0.984 119 R HN 0.088 nan 8.270 nan 0.000 0.493 120 T N 1.999 116.571 114.554 0.031 0.000 2.870 120 T HA 0.047 4.404 4.350 0.011 0.000 0.300 120 T C 0.153 174.866 174.700 0.023 0.000 0.989 120 T CA -0.105 62.013 62.100 0.029 0.000 1.139 120 T CB 1.173 70.061 68.868 0.034 0.000 0.920 120 T HN 0.044 nan 8.240 nan 0.000 0.537 121 K N 2.179 122.591 120.400 0.021 0.000 2.489 121 K HA -0.052 4.274 4.320 0.011 0.000 0.278 121 K C 1.397 178.006 176.600 0.015 0.000 1.000 121 K CA -0.098 56.199 56.287 0.016 0.000 1.012 121 K CB 0.487 32.996 32.500 0.016 0.000 0.903 121 K HN 0.614 nan 8.250 nan 0.000 0.485 122 E N 3.849 124.056 120.200 0.012 0.000 2.085 122 E HA -0.234 4.122 4.350 0.011 0.000 0.194 122 E C 1.528 178.133 176.600 0.008 0.000 0.994 122 E CA 2.136 58.541 56.400 0.009 0.000 0.801 122 E CB -0.122 29.582 29.700 0.007 0.000 0.743 122 E HN 0.695 nan 8.360 nan 0.000 0.453 123 A N 0.758 123.583 122.820 0.008 0.000 1.908 123 A HA -0.133 4.194 4.320 0.011 0.000 0.218 123 A C 2.465 180.055 177.584 0.010 0.000 1.181 123 A CA 2.374 54.415 52.037 0.008 0.000 0.627 123 A CB -1.109 17.896 19.000 0.008 0.000 0.818 123 A HN 0.422 nan 8.150 nan 0.000 0.445 124 A N -0.484 122.344 122.820 0.014 0.000 1.969 124 A HA -0.137 4.190 4.320 0.011 0.000 0.218 124 A C 2.220 179.815 177.584 0.018 0.000 1.169 124 A CA 1.406 53.454 52.037 0.018 0.000 0.635 124 A CB -0.426 18.587 19.000 0.022 0.000 0.810 124 A HN 0.571 nan 8.150 nan 0.000 0.445 125 R N -0.699 119.810 120.500 0.015 0.000 2.075 125 R HA -0.074 4.273 4.340 0.011 0.000 0.232 125 R C 2.006 178.310 176.300 0.006 0.000 1.126 125 R CA 1.416 57.524 56.100 0.013 0.000 0.963 125 R CB -0.542 29.764 30.300 0.011 0.000 0.858 125 R HN 0.393 nan 8.270 nan 0.000 0.435 126 V N 1.061 120.978 119.914 0.004 0.000 2.343 126 V HA -0.269 3.857 4.120 0.011 0.000 0.247 126 V C 2.374 178.468 176.094 0.000 0.000 1.051 126 V CA 1.937 64.237 62.300 -0.001 0.000 1.036 126 V CB -0.481 31.342 31.823 -0.001 0.000 0.654 126 V HN 0.270 nan 8.190 nan 0.000 0.451 127 Q N 0.653 120.457 119.800 0.007 0.000 2.079 127 Q HA -0.111 4.235 4.340 0.011 0.000 0.200 127 Q C 2.117 178.125 176.000 0.013 0.000 0.974 127 Q CA 2.189 57.998 55.803 0.010 0.000 0.840 127 Q CB -0.611 28.136 28.738 0.015 0.000 0.898 127 Q HN 0.579 nan 8.270 nan 0.000 0.430 128 A N 0.296 123.126 122.820 0.016 0.000 1.933 128 A HA -0.170 4.156 4.320 0.011 0.000 0.218 128 A C 2.087 179.675 177.584 0.007 0.000 1.175 128 A CA 1.424 53.474 52.037 0.022 0.000 0.628 128 A CB -0.444 18.574 19.000 0.029 0.000 0.814 128 A HN 0.402 nan 8.150 nan 0.000 0.444 129 R N -0.381 120.116 120.500 -0.005 0.000 2.081 129 R HA -0.149 4.197 4.340 0.011 0.000 0.235 129 R C 2.374 178.656 176.300 -0.029 0.000 1.131 129 R CA 1.735 57.820 56.100 -0.024 0.000 0.960 129 R CB -0.294 29.990 30.300 -0.026 0.000 0.856 129 R HN 0.639 nan 8.270 nan 0.000 0.436 130 K N 1.325 121.715 120.400 -0.017 0.000 2.032 130 K HA -0.205 4.122 4.320 0.011 0.000 0.209 130 K C 1.760 178.355 176.600 -0.009 0.000 1.048 130 K CA 1.802 58.079 56.287 -0.015 0.000 0.927 130 K CB 0.051 32.548 32.500 -0.006 0.000 0.712 130 K HN 0.171 nan 8.250 nan 0.000 0.441 131 E N 0.349 120.553 120.200 0.008 0.000 2.077 131 E HA -0.197 4.159 4.350 0.011 0.000 0.193 131 E C 1.997 178.615 176.600 0.031 0.000 0.989 131 E CA 1.117 57.535 56.400 0.030 0.000 0.800 131 E CB -0.071 29.658 29.700 0.048 0.000 0.746 131 E HN 0.221 nan 8.360 nan 0.000 0.452 132 L N 1.181 122.404 121.223 -0.000 0.000 2.072 132 L HA -0.112 4.234 4.340 0.011 0.000 0.205 132 L C 2.326 179.105 176.870 -0.153 0.000 1.079 132 L CA 1.656 56.456 54.840 -0.066 0.000 0.752 132 L CB -0.302 41.708 42.059 -0.081 0.000 0.906 132 L HN -0.088 nan 8.230 nan 0.000 0.436 133 R N -0.355 120.076 120.500 -0.114 0.000 2.083 133 R HA -0.193 4.153 4.340 0.011 0.000 0.237 133 R C 2.140 178.377 176.300 -0.104 0.000 1.137 133 R CA 2.074 58.098 56.100 -0.126 0.000 0.951 133 R CB -0.223 30.023 30.300 -0.090 0.000 0.851 133 R HN 0.543 nan 8.270 nan 0.000 0.434 134 E N -0.503 119.666 120.200 -0.052 0.000 2.106 134 E HA -0.138 4.218 4.350 0.011 0.000 0.192 134 E C 1.969 178.573 176.600 0.007 0.000 0.984 134 E CA 1.211 57.599 56.400 -0.019 0.000 0.806 134 E CB -0.044 29.659 29.700 0.004 0.000 0.750 134 E HN 0.238 nan 8.360 nan 0.000 0.458 135 S N 0.637 116.358 115.700 0.036 0.000 2.368 135 S HA -0.079 4.397 4.470 0.011 0.000 0.224 135 S C 2.011 176.673 174.600 0.103 0.000 1.029 135 S CA 0.664 58.962 58.200 0.162 0.000 0.988 135 S CB -0.102 63.319 63.200 0.368 0.000 0.838 135 S HN 0.144 nan 8.310 nan 0.000 0.462 136 L N 0.761 121.866 121.223 -0.197 0.000 2.046 136 L HA -0.087 4.260 4.340 0.011 0.000 0.208 136 L C 2.739 179.500 176.870 -0.182 0.000 1.077 136 L CA 1.548 56.157 54.840 -0.385 0.000 0.747 136 L CB -1.008 40.698 42.059 -0.589 0.000 0.896 136 L HN 0.328 nan 8.230 nan 0.000 0.432 137 T N -0.475 114.004 114.554 -0.124 0.000 2.788 137 T HA -0.122 4.234 4.350 0.011 0.000 0.268 137 T C 1.824 176.518 174.700 -0.009 0.000 1.044 137 T CA 1.297 63.351 62.100 -0.078 0.000 1.139 137 T CB -0.485 68.344 68.868 -0.064 0.000 0.867 137 T HN 0.565 nan 8.240 nan 0.000 0.454 138 G N 1.441 110.262 108.800 0.036 0.000 2.402 138 G HA2 -0.142 3.824 3.960 0.011 0.000 0.216 138 G HA3 -0.142 3.824 3.960 0.011 0.000 0.216 138 G C 1.702 176.674 174.900 0.119 0.000 1.162 138 G CA 1.139 46.285 45.100 0.076 0.000 0.777 138 G HN 0.568 nan 8.290 nan 0.000 0.539 139 V N -1.193 118.832 119.914 0.186 0.000 3.541 139 V HA 0.108 4.234 4.120 0.011 0.000 0.267 139 V C 2.493 178.749 176.094 0.269 0.000 1.213 139 V CA 1.564 64.023 62.300 0.264 0.000 1.149 139 V CB 0.025 32.119 31.823 0.451 0.000 0.822 139 V HN 0.318 nan 8.190 nan 0.000 0.462 140 S N 2.001 117.801 115.700 0.166 0.000 2.374 140 S HA -0.096 4.380 4.470 0.011 0.000 0.227 140 S C 0.223 174.953 174.600 0.216 0.000 1.037 140 S CA 2.242 60.529 58.200 0.145 0.000 1.024 140 S CB -1.387 61.784 63.200 -0.049 0.000 0.861 140 S HN 0.587 nan 8.310 nan 0.000 0.456 141 P HA -0.084 nan 4.420 nan 0.000 0.218 141 P C 1.196 178.565 177.300 0.114 0.000 1.146 141 P CA 1.001 64.163 63.100 0.103 0.000 0.820 141 P CB -0.226 31.516 31.700 0.070 0.000 0.778 142 L N -3.188 118.116 121.223 0.135 0.000 2.362 142 L HA -0.084 4.263 4.340 0.011 0.000 0.219 142 L C 1.773 178.596 176.870 -0.078 0.000 1.134 142 L CA 0.939 55.798 54.840 0.032 0.000 0.807 142 L CB -0.772 41.311 42.059 0.041 0.000 0.927 142 L HN -0.049 nan 8.230 nan 0.000 0.447 143 F N -0.447 119.495 119.950 -0.013 0.000 2.748 143 F HA 0.018 4.550 4.527 0.008 0.000 0.299 143 F C 2.266 178.052 175.800 -0.023 0.000 1.154 143 F CA 0.524 58.486 58.000 -0.063 0.000 1.446 143 F CB -0.290 38.593 39.000 -0.194 0.000 1.112 143 F HN 0.007 nan 8.300 nan 0.000 0.584 144 A N -0.641 122.249 122.820 0.116 0.000 2.132 144 A HA -0.025 4.301 4.320 0.011 0.000 0.213 144 A C 1.709 179.317 177.584 0.039 0.000 1.154 144 A CA 0.973 53.051 52.037 0.068 0.000 0.753 144 A CB -0.240 18.791 19.000 0.052 0.000 0.826 144 A HN 0.158 nan 8.150 nan 0.000 0.469 145 D N -0.178 120.237 120.400 0.025 0.000 2.301 145 D HA 0.104 4.751 4.640 0.011 0.000 0.206 145 D C 0.366 176.673 176.300 0.012 0.000 0.979 145 D CA 0.892 54.898 54.000 0.011 0.000 0.874 145 D CB 0.350 41.150 40.800 -0.000 0.000 0.968 145 D HN 0.285 nan 8.370 nan 0.000 0.510 146 K N 0.080 120.487 120.400 0.012 0.000 2.508 146 K HA 0.245 4.572 4.320 0.011 0.000 0.260 146 K C -2.225 174.401 176.600 0.045 0.000 0.949 146 K CA -1.468 54.840 56.287 0.035 0.000 0.834 146 K CB 3.242 35.766 32.500 0.040 0.000 1.365 146 K HN -0.282 nan 8.250 nan 0.000 0.437 147 P HA 0.033 nan 4.420 nan 0.000 0.231 147 P C -0.234 176.882 177.300 -0.307 0.000 1.168 147 P CA 0.780 63.801 63.100 -0.132 0.000 0.779 147 P CB 0.334 31.911 31.700 -0.205 0.000 0.844 148 F N -1.698 118.386 119.950 0.224 0.000 2.639 148 F HA 0.407 4.941 4.527 0.011 0.000 0.339 148 F C 0.417 176.351 175.800 0.224 0.000 1.071 148 F CA -1.512 56.697 58.000 0.349 0.000 0.994 148 F CB 0.258 39.399 39.000 0.235 0.000 1.341 148 F HN -0.343 nan 8.300 nan 0.000 0.498 149 F N 3.179 123.249 119.950 0.199 0.000 2.487 149 F HA 0.310 4.843 4.527 0.009 0.000 0.364 149 F C 0.563 176.270 175.800 -0.156 0.000 1.126 149 F CA -1.074 56.772 58.000 -0.257 0.000 1.135 149 F CB -0.803 38.098 39.000 -0.166 0.000 1.127 149 F HN 0.375 nan 8.300 nan 0.000 0.559 150 L N 3.593 124.737 121.223 -0.132 0.000 3.634 150 L HA -0.302 4.044 4.340 0.011 0.000 0.423 150 L C -0.012 176.810 176.870 -0.080 0.000 1.253 150 L CA 0.914 55.634 54.840 -0.199 0.000 0.885 150 L CB -1.816 39.992 42.059 -0.420 0.000 1.789 150 L HN 0.681 nan 8.230 nan 0.000 0.904 151 S N -1.371 114.355 115.700 0.044 0.000 2.543 151 S HA 0.415 4.892 4.470 0.011 0.000 0.274 151 S C 0.584 175.308 174.600 0.207 0.000 1.149 151 S CA -0.770 57.487 58.200 0.095 0.000 0.866 151 S CB 1.715 64.969 63.200 0.090 0.000 1.111 151 S HN 0.213 nan 8.310 nan 0.000 0.457 152 E N 1.447 121.742 120.200 0.159 0.000 2.435 152 E HA 0.171 4.528 4.350 0.011 0.000 0.195 152 E C -0.113 176.658 176.600 0.284 0.000 1.029 152 E CA 0.736 57.268 56.400 0.219 0.000 0.865 152 E CB 0.211 29.983 29.700 0.121 0.000 0.833 152 E HN 0.544 nan 8.360 nan 0.000 0.510 153 E N 0.512 120.744 120.200 0.054 0.000 2.340 153 E HA 0.175 4.532 4.350 0.011 0.000 0.273 153 E C -0.574 175.521 176.600 -0.842 0.000 0.891 153 E CA -0.886 55.294 56.400 -0.368 0.000 0.757 153 E CB 1.657 31.231 29.700 -0.211 0.000 1.231 153 E HN -0.118 nan 8.360 nan 0.000 0.439 154 Q N 1.392 120.283 119.800 -1.515 0.000 2.304 154 Q HA 0.138 4.485 4.340 0.011 0.000 0.301 154 Q C -0.507 175.286 176.000 -0.345 0.000 1.063 154 Q CA 0.481 55.711 55.803 -0.954 0.000 0.947 154 Q CB 0.448 28.808 28.738 -0.631 0.000 1.201 154 Q HN 0.590 nan 8.270 nan 0.000 0.389 155 S N 2.577 118.206 115.700 -0.119 0.000 2.720 155 S HA 0.410 4.886 4.470 0.011 0.000 0.287 155 S C 0.571 175.192 174.600 0.034 0.000 1.168 155 S CA -0.876 57.297 58.200 -0.044 0.000 0.832 155 S CB 0.313 63.497 63.200 -0.027 0.000 1.166 155 S HN 0.649 nan 8.310 nan 0.000 0.493 156 L N 1.146 122.389 121.223 0.034 0.000 2.187 156 L HA -0.068 4.279 4.340 0.011 0.000 0.213 156 L C 2.429 179.368 176.870 0.115 0.000 1.100 156 L CA 0.885 55.767 54.840 0.070 0.000 0.765 156 L CB -0.862 41.230 42.059 0.054 0.000 0.904 156 L HN 0.595 nan 8.230 nan 0.000 0.437 157 V N -0.025 119.957 119.914 0.114 0.000 2.255 157 V HA -0.313 3.813 4.120 0.011 0.000 0.247 157 V C 2.167 178.440 176.094 0.298 0.000 1.051 157 V CA 2.065 64.469 62.300 0.174 0.000 1.018 157 V CB -0.529 31.353 31.823 0.099 0.000 0.641 157 V HN 0.500 nan 8.190 nan 0.000 0.445 158 D N -0.358 120.234 120.400 0.320 0.000 2.149 158 D HA -0.190 4.456 4.640 0.011 0.000 0.198 158 D C 2.141 178.620 176.300 0.298 0.000 0.990 158 D CA 1.916 56.158 54.000 0.403 0.000 0.839 158 D CB -0.255 40.803 40.800 0.431 0.000 0.948 158 D HN 0.489 nan 8.370 nan 0.000 0.460 159 C N 0.593 120.021 119.300 0.212 0.000 2.419 159 C HA -0.095 4.371 4.460 0.011 0.000 0.281 159 C C 3.009 178.101 174.990 0.169 0.000 1.336 159 C CA -0.065 59.054 59.018 0.167 0.000 1.770 159 C CB -1.004 26.811 27.740 0.124 0.000 1.929 159 C HN 0.480 nan 8.230 nan 0.000 0.509 160 C N -0.641 118.783 119.300 0.207 0.000 2.485 160 C HA 0.053 4.519 4.460 0.011 0.000 0.278 160 C C 2.489 177.633 174.990 0.256 0.000 1.356 160 C CA 0.393 59.544 59.018 0.222 0.000 1.747 160 C CB -1.242 26.636 27.740 0.229 0.000 2.001 160 C HN 0.627 nan 8.230 nan 0.000 0.501 161 L N 0.643 122.051 121.223 0.310 0.000 2.095 161 L HA 0.073 4.419 4.340 0.011 0.000 0.204 161 L C 2.221 179.245 176.870 0.257 0.000 1.080 161 L CA 1.764 56.798 54.840 0.323 0.000 0.759 161 L CB -0.721 41.580 42.059 0.403 0.000 0.914 161 L HN 0.257 nan 8.230 nan 0.000 0.439 162 L N -0.156 121.226 121.223 0.264 0.000 2.083 162 L HA -0.143 4.204 4.340 0.011 0.000 0.209 162 L C -0.230 176.819 176.870 0.298 0.000 1.083 162 L CA 1.171 56.171 54.840 0.266 0.000 0.752 162 L CB -1.892 40.278 42.059 0.184 0.000 0.899 162 L HN 0.255 nan 8.230 nan 0.000 0.433 163 P HA -0.164 nan 4.420 nan 0.000 0.216 163 P C 1.764 179.212 177.300 0.247 0.000 1.150 163 P CA 1.449 64.661 63.100 0.187 0.000 0.837 163 P CB 0.073 31.847 31.700 0.124 0.000 0.786 164 I N -1.434 119.211 120.570 0.125 0.000 2.202 164 I HA -0.206 3.971 4.170 0.011 0.000 0.242 164 I C 2.215 178.374 176.117 0.070 0.000 1.091 164 I CA 1.312 62.616 61.300 0.006 0.000 1.368 164 I CB -0.648 37.334 38.000 -0.031 0.000 1.058 164 I HN -0.125 nan 8.210 nan 0.000 0.410 165 L N -0.409 120.903 121.223 0.149 0.000 2.141 165 L HA -0.224 4.123 4.340 0.011 0.000 0.209 165 L C 2.484 179.562 176.870 0.347 0.000 1.094 165 L CA 1.166 56.115 54.840 0.181 0.000 0.763 165 L CB -0.700 41.461 42.059 0.170 0.000 0.908 165 L HN 0.554 nan 8.230 nan 0.000 0.437 166 W N 1.957 123.377 121.300 0.201 0.000 2.374 166 W HA -0.179 4.487 4.660 0.009 0.000 0.288 166 W C 1.880 178.394 176.519 -0.009 0.000 1.218 166 W CA 1.184 58.501 57.345 -0.047 0.000 1.245 166 W CB -0.006 29.491 29.460 0.062 0.000 1.126 166 W HN 0.117 nan 8.180 nan 0.000 0.545 167 R N 0.382 120.943 120.500 0.100 0.000 2.320 167 R HA 0.042 4.389 4.340 0.011 0.000 0.211 167 R C 2.099 178.350 176.300 -0.082 0.000 0.931 167 R CA -0.088 56.006 56.100 -0.011 0.000 1.071 167 R CB -0.293 30.050 30.300 0.071 0.000 1.025 167 R HN 0.246 nan 8.270 nan 0.000 0.495 168 L N 0.836 122.002 121.223 -0.095 0.000 2.042 168 L HA -0.144 4.202 4.340 0.011 0.000 0.210 168 L C -0.716 176.085 176.870 -0.114 0.000 1.076 168 L CA 1.650 56.427 54.840 -0.104 0.000 0.749 168 L CB -1.312 40.684 42.059 -0.105 0.000 0.893 168 L HN 0.087 nan 8.230 nan 0.000 0.432 169 P HA -0.153 nan 4.420 nan 0.000 0.215 169 P C 1.859 179.097 177.300 -0.103 0.000 1.153 169 P CA 1.536 64.555 63.100 -0.136 0.000 0.853 169 P CB -0.093 31.496 31.700 -0.184 0.000 0.788 170 V N -3.584 116.269 119.914 -0.102 0.000 2.970 170 V HA -0.078 4.048 4.120 0.011 0.000 0.260 170 V C 1.858 177.927 176.094 -0.040 0.000 1.100 170 V CA 1.443 63.707 62.300 -0.059 0.000 1.122 170 V CB -1.627 30.174 31.823 -0.038 0.000 0.721 170 V HN 0.017 nan 8.190 nan 0.000 0.483 171 L N 1.440 122.633 121.223 -0.050 0.000 2.599 171 L HA 0.405 4.751 4.340 0.011 0.000 0.230 171 L C 1.861 178.705 176.870 -0.044 0.000 1.141 171 L CA 0.730 55.545 54.840 -0.042 0.000 0.877 171 L CB -0.743 41.283 42.059 -0.054 0.000 1.009 171 L HN 0.614 nan 8.230 nan 0.000 0.447 172 G N 1.364 110.134 108.800 -0.051 0.000 2.221 172 G HA2 -0.289 3.677 3.960 0.011 0.000 0.265 172 G HA3 -0.289 3.677 3.960 0.011 0.000 0.265 172 G C -0.041 174.826 174.900 -0.056 0.000 1.041 172 G CA 0.004 45.075 45.100 -0.049 0.000 0.807 172 G HN 0.331 nan 8.290 nan 0.000 0.502 173 I N 0.180 120.708 120.570 -0.071 0.000 2.389 173 I HA 0.372 4.548 4.170 0.011 0.000 0.288 173 I C 0.012 176.076 176.117 -0.088 0.000 0.999 173 I CA -0.573 60.679 61.300 -0.081 0.000 1.129 173 I CB 1.742 39.683 38.000 -0.098 0.000 1.288 173 I HN 0.031 nan 8.210 nan 0.000 0.444 174 E N 6.794 126.946 120.200 -0.081 0.000 2.145 174 E HA 0.445 4.802 4.350 0.011 0.000 0.270 174 E C -0.948 175.598 176.600 -0.090 0.000 0.906 174 E CA -0.754 55.596 56.400 -0.083 0.000 0.761 174 E CB 1.938 31.597 29.700 -0.068 0.000 1.116 174 E HN 0.466 nan 8.360 nan 0.000 0.408 175 L N 5.551 126.710 121.223 -0.107 0.000 2.426 175 L HA 0.236 4.583 4.340 0.011 0.000 0.271 175 L C -1.645 175.169 176.870 -0.093 0.000 1.169 175 L CA -1.511 53.259 54.840 -0.117 0.000 0.836 175 L CB -0.025 41.943 42.059 -0.151 0.000 1.112 175 L HN 0.326 nan 8.230 nan 0.000 0.465 176 P HA 0.166 nan 4.420 nan 0.000 0.274 176 P C 0.013 177.273 177.300 -0.067 0.000 1.246 176 P CA -0.506 62.555 63.100 -0.065 0.000 0.795 176 P CB 0.783 32.450 31.700 -0.055 0.000 1.006 177 R N 0.028 120.496 120.500 -0.054 0.000 2.159 177 R HA -0.180 4.166 4.340 0.011 0.000 0.237 177 R C 2.361 178.632 176.300 -0.049 0.000 1.131 177 R CA 1.433 57.503 56.100 -0.051 0.000 0.982 177 R CB -0.359 29.917 30.300 -0.039 0.000 0.868 177 R HN 0.615 nan 8.270 nan 0.000 0.453 178 Q N 0.642 120.416 119.800 -0.044 0.000 2.248 178 Q HA -0.154 4.193 4.340 0.011 0.000 0.208 178 Q C 1.107 177.078 176.000 -0.047 0.000 0.984 178 Q CA 1.700 57.481 55.803 -0.038 0.000 0.875 178 Q CB -0.023 28.695 28.738 -0.032 0.000 0.910 178 Q HN 0.363 nan 8.270 nan 0.000 0.433 179 A N 0.417 123.194 122.820 -0.072 0.000 2.412 179 A HA 0.035 4.361 4.320 0.011 0.000 0.253 179 A C 1.491 179.007 177.584 -0.113 0.000 1.334 179 A CA 0.029 52.005 52.037 -0.102 0.000 0.929 179 A CB -0.319 18.594 19.000 -0.145 0.000 0.983 179 A HN 0.354 nan 8.150 nan 0.000 0.508 180 K N 0.825 121.179 120.400 -0.078 0.000 2.059 180 K HA -0.177 4.150 4.320 0.011 0.000 0.212 180 K C -1.076 175.478 176.600 -0.075 0.000 1.050 180 K CA 2.131 58.374 56.287 -0.073 0.000 0.927 180 K CB -0.744 31.728 32.500 -0.047 0.000 0.714 180 K HN 0.349 nan 8.250 nan 0.000 0.447 181 P HA -0.146 nan 4.420 nan 0.000 0.218 181 P C 1.254 178.508 177.300 -0.076 0.000 1.149 181 P CA 0.821 63.916 63.100 -0.008 0.000 0.817 181 P CB 0.027 31.766 31.700 0.066 0.000 0.785 182 L N -1.133 119.939 121.223 -0.252 0.000 2.072 182 L HA -0.032 4.314 4.340 0.011 0.000 0.205 182 L C 2.110 178.759 176.870 -0.369 0.000 1.079 182 L CA 1.591 56.067 54.840 -0.607 0.000 0.752 182 L CB -1.374 40.228 42.059 -0.762 0.000 0.906 182 L HN -0.145 nan 8.230 nan 0.000 0.436 183 L N -0.456 120.615 121.223 -0.254 0.000 2.083 183 L HA -0.216 4.130 4.340 0.011 0.000 0.209 183 L C 2.186 178.945 176.870 -0.185 0.000 1.083 183 L CA 1.313 56.030 54.840 -0.205 0.000 0.752 183 L CB -0.752 41.218 42.059 -0.148 0.000 0.899 183 L HN 0.281 nan 8.230 nan 0.000 0.433 184 D N -1.166 119.155 120.400 -0.132 0.000 2.117 184 D HA -0.161 4.486 4.640 0.011 0.000 0.198 184 D C 0.957 177.180 176.300 -0.129 0.000 0.982 184 D CA 0.656 54.592 54.000 -0.107 0.000 0.828 184 D CB -0.279 40.487 40.800 -0.057 0.000 0.967 184 D HN 0.181 nan 8.370 nan 0.000 0.464 188 R N 0.814 121.145 120.500 -0.282 0.000 2.066 188 R HA -0.004 4.342 4.340 0.011 0.000 0.232 188 R C 2.251 178.396 176.300 -0.258 0.000 1.131 188 R CA 1.524 57.485 56.100 -0.232 0.000 0.955 188 R CB -0.115 30.027 30.300 -0.264 0.000 0.851 188 R HN 0.208 nan 8.270 nan 0.000 0.432 189 Q N -0.141 119.368 119.800 -0.486 0.000 2.079 189 Q HA -0.093 4.254 4.340 0.011 0.000 0.200 189 Q C 1.982 177.828 176.000 -0.257 0.000 0.974 189 Q CA 1.230 56.763 55.803 -0.450 0.000 0.840 189 Q CB -0.082 28.173 28.738 -0.806 0.000 0.898 189 Q HN 0.277 nan 8.270 nan 0.000 0.430 190 F N 0.398 120.128 119.950 -0.366 0.000 2.365 190 F HA -0.011 4.521 4.527 0.008 0.000 0.300 190 F C 2.188 178.049 175.800 0.102 0.000 1.090 190 F CA 0.541 58.395 58.000 -0.242 0.000 1.408 190 F CB -0.896 38.127 39.000 0.038 0.000 1.060 190 F HN 0.013 nan 8.300 nan 0.000 0.534 191 A N -0.441 122.504 122.820 0.208 0.000 2.178 191 A HA 0.021 4.347 4.320 0.011 0.000 0.211 191 A C 1.385 179.056 177.584 0.146 0.000 1.157 191 A CA -0.151 51.987 52.037 0.168 0.000 0.780 191 A CB -0.426 18.630 19.000 0.093 0.000 0.828 191 A HN 0.090 nan 8.150 nan 0.000 0.476 192 R N 0.047 120.637 120.500 0.149 0.000 2.537 192 R HA 0.133 4.480 4.340 0.011 0.000 0.280 192 R C 1.309 177.703 176.300 0.158 0.000 1.058 192 R CA 0.400 56.583 56.100 0.139 0.000 1.057 192 R CB 0.489 30.877 30.300 0.147 0.000 0.973 192 R HN 0.407 nan 8.270 nan 0.000 0.438 193 E N 2.536 122.799 120.200 0.106 0.000 2.086 193 E HA -0.294 4.062 4.350 0.011 0.000 0.200 193 E C 1.824 178.464 176.600 0.067 0.000 1.012 193 E CA 1.972 58.418 56.400 0.075 0.000 0.812 193 E CB -0.162 29.569 29.700 0.052 0.000 0.743 193 E HN 0.759 nan 8.360 nan 0.000 0.453 194 A N -0.780 122.089 122.820 0.081 0.000 1.898 194 A HA -0.018 4.308 4.320 0.011 0.000 0.216 194 A C 2.076 179.696 177.584 0.060 0.000 1.181 194 A CA 1.638 53.709 52.037 0.056 0.000 0.620 194 A CB -0.811 18.225 19.000 0.059 0.000 0.819 194 A HN 0.583 nan 8.150 nan 0.000 0.442 195 F N 0.506 120.463 119.950 0.012 0.000 2.134 195 F HA -0.182 4.349 4.527 0.007 0.000 0.299 195 F C 2.493 178.260 175.800 -0.055 0.000 1.097 195 F CA 2.045 60.045 58.000 0.001 0.000 1.264 195 F CB -0.173 38.855 39.000 0.047 0.000 1.001 195 F HN 0.181 nan 8.300 nan 0.000 0.479 196 Q N 0.486 120.292 119.800 0.010 0.000 2.096 196 Q HA -0.185 4.161 4.340 0.011 0.000 0.204 196 Q C 2.482 178.354 176.000 -0.213 0.000 0.982 196 Q CA 1.632 57.365 55.803 -0.117 0.000 0.850 196 Q CB -1.011 27.742 28.738 0.026 0.000 0.901 196 Q HN 0.543 nan 8.270 nan 0.000 0.422 197 A N 0.890 123.627 122.820 -0.138 0.000 2.019 197 A HA -0.145 4.182 4.320 0.011 0.000 0.219 197 A C 2.277 179.747 177.584 -0.190 0.000 1.164 197 A CA 1.769 53.726 52.037 -0.133 0.000 0.644 197 A CB -0.463 18.491 19.000 -0.076 0.000 0.805 197 A HN 0.471 nan 8.150 nan 0.000 0.449 198 S N -0.597 114.943 115.700 -0.267 0.000 2.453 198 S HA 0.124 4.601 4.470 0.011 0.000 0.231 198 S C 0.635 175.005 174.600 -0.383 0.000 1.005 198 S CA -0.042 58.003 58.200 -0.259 0.000 0.949 198 S CB -0.640 62.428 63.200 -0.220 0.000 0.774 198 S HN 0.375 nan 8.310 nan 0.000 0.510 199 L N 3.576 124.484 121.223 -0.526 0.000 2.410 199 L HA 0.268 4.614 4.340 0.011 0.000 0.273 199 L C 0.877 177.514 176.870 -0.387 0.000 1.144 199 L CA -0.549 53.916 54.840 -0.625 0.000 0.863 199 L CB 0.775 42.428 42.059 -0.678 0.000 1.140 199 L HN 0.357 nan 8.230 nan 0.000 0.463 200 S N 1.871 117.350 115.700 -0.368 0.000 2.624 200 S HA 0.239 4.716 4.470 0.011 0.000 0.263 200 S C 1.308 175.817 174.600 -0.152 0.000 1.287 200 S CA -0.270 57.803 58.200 -0.212 0.000 0.990 200 S CB 1.444 64.539 63.200 -0.174 0.000 0.950 200 S HN 0.742 nan 8.310 nan 0.000 0.561 201 G N 0.273 109.018 108.800 -0.092 0.000 2.446 201 G HA2 -0.164 3.802 3.960 0.011 0.000 0.217 201 G HA3 -0.164 3.802 3.960 0.011 0.000 0.217 201 G C 1.242 176.128 174.900 -0.024 0.000 1.168 201 G CA 0.922 45.993 45.100 -0.050 0.000 0.771 201 G HN 0.650 nan 8.290 nan 0.000 0.551 202 V N 0.788 120.686 119.914 -0.027 0.000 2.324 202 V HA -0.230 3.897 4.120 0.011 0.000 0.250 202 V C 2.683 178.795 176.094 0.030 0.000 1.060 202 V CA 2.417 64.717 62.300 -0.001 0.000 1.042 202 V CB -0.558 31.261 31.823 -0.006 0.000 0.650 202 V HN 0.490 nan 8.190 nan 0.000 0.450 203 E N -0.430 119.768 120.200 -0.004 0.000 2.106 203 E HA -0.157 4.199 4.350 0.011 0.000 0.192 203 E C 2.487 179.273 176.600 0.310 0.000 0.984 203 E CA 0.787 57.250 56.400 0.106 0.000 0.806 203 E CB -0.160 29.412 29.700 -0.213 0.000 0.750 203 E HN 0.520 nan 8.360 nan 0.000 0.458 204 R N 1.122 121.701 120.500 0.133 0.000 2.105 204 R HA -0.082 4.264 4.340 0.011 0.000 0.239 204 R C 0.619 177.025 176.300 0.176 0.000 1.135 204 R CA 0.755 56.984 56.100 0.216 0.000 0.967 204 R CB -0.251 30.096 30.300 0.077 0.000 0.861 204 R HN 0.184 nan 8.270 nan 0.000 0.442 207 R N 0.000 120.383 120.500 -0.195 0.000 2.786 207 R HA 0.000 4.346 4.340 0.011 0.000 0.208 207 R CA 0.000 55.937 56.100 -0.272 0.000 0.921 207 R CB 0.000 29.950 30.300 -0.583 0.000 0.687 207 R HN 0.000 nan 8.270 nan 0.000 0.535