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 2r8x_1_M DATA FIRST_RESID 8 DATA SEQUENCE LATCYGPVSA DVMAKAENIR LLILDVDGVL SDGLIYMGNN GEELKAFNVR DATA SEQUENCE DGYGIRCALT SDIEVAIITG RKAKLVEDRC ATLGITHLYQ GQSNKLIAFS DATA SEQUENCE DLLEKLAIAP ENVAYVGDDL IDWPVMEKVG LSVAVADAHP LLIPRADYVT DATA SEQUENCE RIAGGRGAVR EVCDLLLLAQ GKLDEAKGQS I 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 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.888 176.870 0.030 0.000 1.165 8 L CA 0.000 54.853 54.840 0.022 0.000 0.813 8 L CB 0.000 42.073 42.059 0.023 0.000 0.961 9 A N 1.409 124.245 122.820 0.026 0.000 2.301 9 A HA 0.761 5.082 4.320 0.001 0.000 0.298 9 A C 0.559 178.162 177.584 0.032 0.000 1.185 9 A CA 0.415 52.471 52.037 0.030 0.000 0.830 9 A CB 0.123 19.135 19.000 0.020 0.000 1.112 9 A HN 1.816 nan 8.150 nan 0.000 0.508 10 T N -1.827 112.757 114.554 0.051 0.000 2.883 10 T HA 0.358 4.708 4.350 0.001 0.000 0.284 10 T C 0.963 175.674 174.700 0.018 0.000 1.041 10 T CA 0.037 62.173 62.100 0.060 0.000 1.007 10 T CB 0.712 69.663 68.868 0.138 0.000 1.220 10 T HN 1.294 nan 8.240 nan 0.000 0.552 11 C N -0.725 118.537 119.300 -0.063 0.000 2.576 11 C HA 0.370 4.830 4.460 0.001 0.000 0.267 11 C C 1.340 176.127 174.990 -0.339 0.000 1.364 11 C CA -0.509 58.373 59.018 -0.227 0.000 1.723 11 C CB -2.453 25.083 27.740 -0.339 0.000 1.778 11 C HN 0.789 nan 8.230 nan 0.000 0.572 12 Y N 1.679 122.008 120.300 0.048 0.000 2.467 12 Y HA 0.497 5.048 4.550 0.001 0.000 0.250 12 Y C 1.507 177.447 175.900 0.067 0.000 1.155 12 Y CA 0.670 58.808 58.100 0.063 0.000 1.249 12 Y CB 0.249 38.768 38.460 0.098 0.000 1.146 12 Y HN 0.585 nan 8.280 nan 0.000 0.524 13 G N 0.156 109.058 108.800 0.170 0.000 2.355 13 G HA2 0.004 3.964 3.960 0.001 0.000 0.619 13 G HA3 0.004 3.964 3.960 0.001 0.000 0.619 13 G C -3.302 171.674 174.900 0.127 0.000 1.337 13 G CA -1.560 43.617 45.100 0.127 0.000 0.993 13 G HN -0.229 nan 8.290 nan 0.000 0.599 14 P HA 0.468 nan 4.420 nan 0.000 0.276 14 P C 0.285 177.653 177.300 0.114 0.000 1.230 14 P CA -0.269 62.882 63.100 0.085 0.000 0.776 14 P CB 1.362 33.098 31.700 0.061 0.000 0.888 15 V N 0.333 120.306 119.914 0.099 0.000 2.919 15 V HA 0.756 4.876 4.120 0.001 0.000 0.316 15 V C 0.161 176.297 176.094 0.070 0.000 1.077 15 V CA -0.987 61.378 62.300 0.109 0.000 0.977 15 V CB 1.577 33.434 31.823 0.056 0.000 1.039 15 V HN 0.596 nan 8.190 nan 0.000 0.441 16 S N 2.157 117.903 115.700 0.076 0.000 2.614 16 S HA 0.577 5.047 4.470 0.001 0.000 0.265 16 S C 1.289 175.910 174.600 0.035 0.000 1.303 16 S CA 0.021 58.254 58.200 0.054 0.000 1.000 16 S CB 1.225 64.461 63.200 0.060 0.000 0.935 16 S HN 1.898 nan 8.310 nan 0.000 0.551 17 A N 0.442 123.279 122.820 0.028 0.000 2.015 17 A HA -0.039 4.282 4.320 0.001 0.000 0.219 17 A C 1.753 179.348 177.584 0.019 0.000 1.163 17 A CA 1.642 53.691 52.037 0.020 0.000 0.646 17 A CB -1.000 18.011 19.000 0.018 0.000 0.806 17 A HN 0.930 nan 8.150 nan 0.000 0.448 18 D N -0.606 119.809 120.400 0.027 0.000 2.137 18 D HA -0.077 4.563 4.640 0.001 0.000 0.202 18 D C 1.832 178.148 176.300 0.028 0.000 0.970 18 D CA 1.287 55.304 54.000 0.028 0.000 0.837 18 D CB -0.002 40.819 40.800 0.036 0.000 0.981 18 D HN 0.131 nan 8.370 nan 0.000 0.475 19 V N 0.487 120.420 119.914 0.032 0.000 2.358 19 V HA -0.208 3.913 4.120 0.001 0.000 0.246 19 V C 2.433 178.511 176.094 -0.026 0.000 1.047 19 V CA 1.611 63.921 62.300 0.016 0.000 1.035 19 V CB -0.468 31.375 31.823 0.033 0.000 0.658 19 V HN 0.245 nan 8.190 nan 0.000 0.452 20 M N 0.682 120.268 119.600 -0.024 0.000 2.159 20 M HA -0.061 4.419 4.480 0.001 0.000 0.263 20 M C 2.017 178.309 176.300 -0.014 0.000 1.063 20 M CA 2.062 57.344 55.300 -0.029 0.000 1.110 20 M CB -0.647 31.944 32.600 -0.016 0.000 1.374 20 M HN 0.268 nan 8.290 nan 0.000 0.411 21 A N -0.376 122.443 122.820 -0.002 0.000 1.930 21 A HA -0.177 4.143 4.320 0.001 0.000 0.217 21 A C 2.145 179.732 177.584 0.005 0.000 1.175 21 A CA 1.831 53.870 52.037 0.004 0.000 0.627 21 A CB -0.575 18.431 19.000 0.009 0.000 0.815 21 A HN 0.566 nan 8.150 nan 0.000 0.443 22 K N -0.239 120.165 120.400 0.007 0.000 2.057 22 K HA -0.037 4.284 4.320 0.001 0.000 0.207 22 K C 2.149 178.751 176.600 0.004 0.000 1.049 22 K CA 1.200 57.494 56.287 0.012 0.000 0.931 22 K CB -0.301 32.213 32.500 0.023 0.000 0.714 22 K HN 0.417 nan 8.250 nan 0.000 0.440 23 A N 1.229 124.041 122.820 -0.013 0.000 2.119 23 A HA -0.137 4.184 4.320 0.001 0.000 0.217 23 A C 1.948 179.525 177.584 -0.012 0.000 1.153 23 A CA 1.007 53.031 52.037 -0.022 0.000 0.692 23 A CB -0.202 18.764 19.000 -0.057 0.000 0.799 23 A HN 0.197 nan 8.150 nan 0.000 0.458 24 E N 0.577 120.773 120.200 -0.007 0.000 2.208 24 E HA -0.113 4.237 4.350 0.001 0.000 0.193 24 E C 0.861 177.461 176.600 0.001 0.000 0.988 24 E CA 1.018 57.416 56.400 -0.003 0.000 0.828 24 E CB -0.172 29.527 29.700 -0.001 0.000 0.763 24 E HN 0.813 nan 8.360 nan 0.000 0.478 25 N N -0.190 118.513 118.700 0.004 0.000 2.236 25 N HA 0.069 4.809 4.740 0.001 0.000 0.196 25 N C -0.190 175.325 175.510 0.009 0.000 1.114 25 N CA -0.384 52.669 53.050 0.006 0.000 0.859 25 N CB 0.708 39.200 38.487 0.009 0.000 0.982 25 N HN -0.003 nan 8.380 nan 0.000 0.493 26 I N 1.470 122.045 120.570 0.009 0.000 2.533 26 I HA 0.037 4.207 4.170 0.001 0.000 0.284 26 I C 1.202 177.324 176.117 0.008 0.000 1.109 26 I CA 0.572 61.880 61.300 0.014 0.000 1.412 26 I CB 0.837 38.847 38.000 0.016 0.000 1.396 26 I HN 0.163 nan 8.210 nan 0.000 0.543 27 R N 4.144 124.648 120.500 0.008 0.000 2.316 27 R HA 0.286 4.626 4.340 0.001 0.000 0.201 27 R C -0.315 175.982 176.300 -0.006 0.000 0.888 27 R CA -0.120 55.979 56.100 -0.002 0.000 1.041 27 R CB 0.600 30.896 30.300 -0.008 0.000 1.115 27 R HN 0.411 nan 8.270 nan 0.000 0.559 28 L N 1.266 122.492 121.223 0.006 0.000 2.381 28 L HA 0.481 4.822 4.340 0.001 0.000 0.274 28 L C -1.521 175.368 176.870 0.031 0.000 0.988 28 L CA -0.946 53.898 54.840 0.006 0.000 0.824 28 L CB 1.863 43.922 42.059 -0.001 0.000 1.263 28 L HN -0.155 nan 8.230 nan 0.000 0.410 29 L N 6.384 127.619 121.223 0.019 0.000 2.298 29 L HA 0.623 4.964 4.340 0.001 0.000 0.284 29 L C -1.012 175.862 176.870 0.006 0.000 1.013 29 L CA -0.019 54.832 54.840 0.018 0.000 0.824 29 L CB 0.962 43.024 42.059 0.006 0.000 1.221 29 L HN 0.542 nan 8.230 nan 0.000 0.418 30 I N 6.123 126.689 120.570 -0.006 0.000 2.359 30 I HA 0.389 4.560 4.170 0.001 0.000 0.294 30 I C -0.702 175.216 176.117 -0.332 0.000 0.987 30 I CA -0.547 60.709 61.300 -0.075 0.000 1.225 30 I CB 1.301 39.346 38.000 0.075 0.000 1.366 30 I HN 0.468 nan 8.210 nan 0.000 0.466 31 L N 4.901 125.971 121.223 -0.254 0.000 2.386 31 L HA 0.448 4.789 4.340 0.001 0.000 0.271 31 L C -0.541 176.204 176.870 -0.208 0.000 0.993 31 L CA -0.740 53.941 54.840 -0.265 0.000 0.819 31 L CB 2.044 44.050 42.059 -0.087 0.000 1.294 31 L HN 0.490 nan 8.230 nan 0.000 0.414 32 D N 0.838 121.108 120.400 -0.218 0.000 2.339 32 D HA 0.276 4.916 4.640 0.001 0.000 0.245 32 D C 0.504 176.819 176.300 0.024 0.000 1.115 32 D CA -0.305 53.677 54.000 -0.031 0.000 0.917 32 D CB 1.903 42.726 40.800 0.038 0.000 1.192 32 D HN 0.188 nan 8.370 nan 0.000 0.428 33 V N 1.329 121.284 119.914 0.068 0.000 2.326 33 V HA -0.005 4.116 4.120 0.001 0.000 0.237 33 V C 0.377 176.496 176.094 0.041 0.000 1.044 33 V CA 0.846 63.203 62.300 0.094 0.000 1.035 33 V CB -0.398 31.507 31.823 0.137 0.000 0.675 33 V HN 0.589 nan 8.190 nan 0.000 0.470 34 D N 0.734 121.151 120.400 0.028 0.000 2.358 34 D HA 0.394 5.035 4.640 0.001 0.000 0.258 34 D C 1.089 177.394 176.300 0.009 0.000 1.223 34 D CA 1.329 55.328 54.000 -0.001 0.000 0.886 34 D CB 0.915 41.717 40.800 0.003 0.000 1.120 34 D HN 0.555 nan 8.370 nan 0.000 0.482 35 G N 1.160 109.957 108.800 -0.005 0.000 2.194 35 G HA2 -0.287 3.673 3.960 0.001 0.000 0.236 35 G HA3 -0.287 3.673 3.960 0.001 0.000 0.236 35 G C 0.805 175.713 174.900 0.013 0.000 0.987 35 G CA 0.256 45.360 45.100 0.007 0.000 0.635 35 G HN 0.474 nan 8.290 nan 0.000 0.520 36 V N -0.159 119.764 119.914 0.015 0.000 3.054 36 V HA 0.362 4.482 4.120 0.001 0.000 0.227 36 V C 2.317 178.429 176.094 0.029 0.000 1.252 36 V CA 1.220 63.532 62.300 0.019 0.000 1.279 36 V CB -0.024 31.807 31.823 0.012 0.000 1.118 36 V HN 0.194 nan 8.190 nan 0.000 0.504 37 L N 1.000 122.252 121.223 0.048 0.000 2.418 37 L HA 0.169 4.510 4.340 0.001 0.000 0.218 37 L C 1.084 177.955 176.870 0.002 0.000 1.125 37 L CA 0.736 55.636 54.840 0.100 0.000 0.835 37 L CB 0.131 42.334 42.059 0.241 0.000 0.953 37 L HN 0.509 nan 8.230 nan 0.000 0.454 38 S N -2.380 113.278 115.700 -0.070 0.000 2.709 38 S HA 0.223 4.694 4.470 0.001 0.000 0.302 38 S C 0.196 174.766 174.600 -0.050 0.000 1.127 38 S CA -0.508 57.618 58.200 -0.122 0.000 0.905 38 S CB 1.498 64.570 63.200 -0.213 0.000 1.151 38 S HN 0.176 nan 8.310 nan 0.000 0.510 39 D N -0.956 119.420 120.400 -0.039 0.000 2.336 39 D HA 0.231 4.871 4.640 0.001 0.000 0.229 39 D C 1.354 177.638 176.300 -0.027 0.000 1.061 39 D CA 0.683 54.672 54.000 -0.019 0.000 0.875 39 D CB -0.550 40.247 40.800 -0.005 0.000 0.904 39 D HN 1.330 nan 8.370 nan 0.000 0.525 40 G N -0.079 108.697 108.800 -0.039 0.000 2.179 40 G HA2 -0.224 3.736 3.960 0.001 0.000 0.220 40 G HA3 -0.224 3.736 3.960 0.001 0.000 0.220 40 G C 0.049 174.910 174.900 -0.064 0.000 0.990 40 G CA 0.035 45.111 45.100 -0.039 0.000 0.646 40 G HN 0.375 nan 8.290 nan 0.000 0.517 41 L N 1.713 122.885 121.223 -0.086 0.000 2.371 41 L HA 0.555 4.895 4.340 0.001 0.000 0.272 41 L C 0.307 177.078 176.870 -0.164 0.000 1.124 41 L CA -0.767 53.969 54.840 -0.173 0.000 0.816 41 L CB 0.947 42.849 42.059 -0.262 0.000 1.129 41 L HN -0.020 nan 8.230 nan 0.000 0.448 42 I N 3.068 123.507 120.570 -0.218 0.000 2.382 42 I HA 0.253 4.423 4.170 0.001 0.000 0.286 42 I C -0.544 175.457 176.117 -0.193 0.000 1.002 42 I CA -0.558 60.672 61.300 -0.117 0.000 1.135 42 I CB 1.076 39.041 38.000 -0.059 0.000 1.288 42 I HN 0.376 nan 8.210 nan 0.000 0.448 43 Y N 6.459 126.747 120.300 -0.021 0.000 2.327 43 Y HA 0.526 5.077 4.550 0.001 0.000 0.336 43 Y C 0.429 176.326 175.900 -0.004 0.000 1.035 43 Y CA -0.162 57.931 58.100 -0.012 0.000 1.165 43 Y CB 1.308 39.760 38.460 -0.013 0.000 1.181 43 Y HN 0.424 nan 8.280 nan 0.000 0.494 44 M N 2.486 122.152 119.600 0.111 0.000 2.464 44 M HA 0.627 5.107 4.480 0.001 0.000 0.308 44 M C 0.093 176.432 176.300 0.066 0.000 1.127 44 M CA -0.583 54.758 55.300 0.069 0.000 0.913 44 M CB 2.489 35.106 32.600 0.029 0.000 1.689 44 M HN 0.801 nan 8.290 nan 0.000 0.445 45 G N 0.458 109.290 108.800 0.053 0.000 2.600 45 G HA2 0.359 4.319 3.960 0.001 0.000 0.303 45 G HA3 0.359 4.319 3.960 0.001 0.000 0.303 45 G C 0.064 174.982 174.900 0.029 0.000 1.253 45 G CA -0.583 44.542 45.100 0.042 0.000 0.974 45 G HN 0.725 nan 8.290 nan 0.000 0.483 46 N N -0.133 118.582 118.700 0.024 0.000 2.244 46 N HA -0.097 4.644 4.740 0.001 0.000 0.183 46 N C 1.395 176.915 175.510 0.017 0.000 1.016 46 N CA 0.833 53.894 53.050 0.018 0.000 0.866 46 N CB 0.010 38.506 38.487 0.016 0.000 0.980 46 N HN 0.596 nan 8.380 nan 0.000 0.430 47 N N -0.146 118.565 118.700 0.018 0.000 2.370 47 N HA 0.138 4.879 4.740 0.001 0.000 0.198 47 N C 0.580 176.101 175.510 0.018 0.000 1.156 47 N CA 0.212 53.271 53.050 0.016 0.000 0.839 47 N CB 0.476 38.972 38.487 0.015 0.000 0.989 47 N HN 0.186 nan 8.380 nan 0.000 0.468 48 G N 1.161 109.974 108.800 0.021 0.000 2.143 48 G HA2 -0.273 3.688 3.960 0.001 0.000 0.249 48 G HA3 -0.273 3.688 3.960 0.001 0.000 0.249 48 G C -0.302 174.615 174.900 0.028 0.000 0.981 48 G CA -0.246 44.867 45.100 0.023 0.000 0.665 48 G HN 0.357 nan 8.290 nan 0.000 0.528 49 E N 0.416 120.634 120.200 0.031 0.000 2.398 49 E HA 0.529 4.879 4.350 0.001 0.000 0.263 49 E C 0.340 176.970 176.600 0.049 0.000 1.046 49 E CA 0.228 56.650 56.400 0.036 0.000 0.908 49 E CB 0.942 30.663 29.700 0.034 0.000 0.963 49 E HN 0.445 nan 8.360 nan 0.000 0.431 50 E N 2.356 122.588 120.200 0.054 0.000 2.263 50 E HA 0.347 4.697 4.350 0.001 0.000 0.268 50 E C -1.430 175.218 176.600 0.080 0.000 0.884 50 E CA -0.466 55.977 56.400 0.072 0.000 0.766 50 E CB 0.870 30.607 29.700 0.062 0.000 1.196 50 E HN 0.378 nan 8.360 nan 0.000 0.416 51 L N 3.172 124.463 121.223 0.113 0.000 2.333 51 L HA 0.649 4.989 4.340 0.001 0.000 0.269 51 L C -0.323 176.625 176.870 0.130 0.000 1.010 51 L CA -0.858 54.033 54.840 0.085 0.000 0.818 51 L CB 2.064 44.109 42.059 -0.023 0.000 1.306 51 L HN 0.367 nan 8.230 nan 0.000 0.430 52 K N 0.966 121.401 120.400 0.058 0.000 2.498 52 K HA 0.768 5.088 4.320 0.001 0.000 0.254 52 K C -1.486 175.005 176.600 -0.181 0.000 0.933 52 K CA -0.587 55.673 56.287 -0.046 0.000 0.806 52 K CB 2.449 34.865 32.500 -0.139 0.000 1.301 52 K HN 0.687 nan 8.250 nan 0.000 0.432 53 A N 3.242 125.909 122.820 -0.256 0.000 2.301 53 A HA 0.744 5.065 4.320 0.001 0.000 0.312 53 A C -1.231 176.072 177.584 -0.467 0.000 1.182 53 A CA -0.399 51.509 52.037 -0.216 0.000 0.826 53 A CB 0.120 19.078 19.000 -0.071 0.000 1.134 53 A HN 0.536 nan 8.150 nan 0.000 0.501 54 F N 0.146 120.115 119.950 0.031 0.000 2.611 54 F HA 0.449 4.977 4.527 0.001 0.000 0.324 54 F C 0.348 176.166 175.800 0.030 0.000 1.061 54 F CA -0.619 57.400 58.000 0.031 0.000 0.954 54 F CB 2.274 41.291 39.000 0.027 0.000 1.301 54 F HN 0.659 nan 8.300 nan 0.000 0.482 55 N N -0.140 118.702 118.700 0.237 0.000 2.408 55 N HA 0.383 5.123 4.740 0.001 0.000 0.280 55 N C 0.708 176.300 175.510 0.136 0.000 1.002 55 N CA -0.556 52.580 53.050 0.144 0.000 0.907 55 N CB 1.737 40.288 38.487 0.107 0.000 1.161 55 N HN 0.535 nan 8.380 nan 0.000 0.488 56 V N 1.857 121.836 119.914 0.108 0.000 2.594 56 V HA -0.131 3.990 4.120 0.001 0.000 0.253 56 V C 2.123 178.288 176.094 0.119 0.000 1.069 56 V CA 1.311 63.672 62.300 0.101 0.000 1.082 56 V CB -0.582 31.288 31.823 0.080 0.000 0.680 56 V HN 0.699 nan 8.190 nan 0.000 0.469 57 R N 0.278 120.839 120.500 0.101 0.000 2.092 57 R HA -0.134 4.206 4.340 0.001 0.000 0.231 57 R C 2.092 178.478 176.300 0.143 0.000 1.119 57 R CA 1.870 58.033 56.100 0.105 0.000 0.970 57 R CB -0.337 30.007 30.300 0.073 0.000 0.864 57 R HN 0.557 nan 8.270 nan 0.000 0.440 58 D N -0.669 119.806 120.400 0.125 0.000 2.144 58 D HA -0.096 4.544 4.640 0.001 0.000 0.199 58 D C 1.687 178.055 176.300 0.114 0.000 0.984 58 D CA 1.466 55.537 54.000 0.118 0.000 0.834 58 D CB -0.465 40.406 40.800 0.119 0.000 0.955 58 D HN 0.459 nan 8.370 nan 0.000 0.465 59 G N -0.208 108.661 108.800 0.114 0.000 2.421 59 G HA2 -0.326 3.635 3.960 0.001 0.000 0.216 59 G HA3 -0.326 3.635 3.960 0.001 0.000 0.216 59 G C 1.627 176.585 174.900 0.097 0.000 1.171 59 G CA 0.690 45.839 45.100 0.081 0.000 0.775 59 G HN 0.288 nan 8.290 nan 0.000 0.543 60 Y N 1.937 122.253 120.300 0.026 0.000 2.165 60 Y HA -0.087 4.463 4.550 0.001 0.000 0.286 60 Y C 2.816 178.733 175.900 0.028 0.000 1.155 60 Y CA 1.753 59.868 58.100 0.025 0.000 1.164 60 Y CB -0.473 38.005 38.460 0.031 0.000 0.978 60 Y HN 0.143 nan 8.280 nan 0.000 0.513 61 G N 0.107 109.048 108.800 0.235 0.000 2.421 61 G HA2 -0.259 3.701 3.960 0.001 0.000 0.216 61 G HA3 -0.259 3.701 3.960 0.001 0.000 0.216 61 G C 1.702 176.630 174.900 0.047 0.000 1.171 61 G CA 1.341 46.530 45.100 0.149 0.000 0.775 61 G HN 0.488 nan 8.290 nan 0.000 0.543 62 I N 0.089 120.678 120.570 0.033 0.000 2.226 62 I HA -0.118 4.052 4.170 0.001 0.000 0.245 62 I C 2.927 179.023 176.117 -0.034 0.000 1.100 62 I CA 0.683 61.985 61.300 0.002 0.000 1.374 62 I CB -0.117 37.886 38.000 0.005 0.000 1.057 62 I HN -0.020 nan 8.210 nan 0.000 0.413 63 R N 0.174 120.632 120.500 -0.071 0.000 2.120 63 R HA -0.119 4.222 4.340 0.001 0.000 0.234 63 R C 2.319 178.531 176.300 -0.146 0.000 1.123 63 R CA 1.213 57.241 56.100 -0.120 0.000 0.975 63 R CB -1.315 28.879 30.300 -0.176 0.000 0.866 63 R HN 0.420 nan 8.270 nan 0.000 0.446 64 C N -0.049 119.151 119.300 -0.166 0.000 2.446 64 C HA 0.023 4.484 4.460 0.001 0.000 0.277 64 C C 2.853 177.811 174.990 -0.054 0.000 1.275 64 C CA 0.649 59.593 59.018 -0.125 0.000 1.727 64 C CB -0.980 26.712 27.740 -0.080 0.000 2.010 64 C HN 0.536 nan 8.230 nan 0.000 0.486 65 A N 0.366 123.167 122.820 -0.031 0.000 1.873 65 A HA -0.080 4.240 4.320 0.001 0.000 0.215 65 A C 2.097 179.670 177.584 -0.018 0.000 1.186 65 A CA 1.395 53.424 52.037 -0.013 0.000 0.616 65 A CB -0.652 18.347 19.000 -0.002 0.000 0.823 65 A HN 0.581 nan 8.150 nan 0.000 0.442 66 L N -0.009 121.200 121.223 -0.024 0.000 2.083 66 L HA -0.157 4.184 4.340 0.001 0.000 0.209 66 L C 2.807 179.664 176.870 -0.022 0.000 1.083 66 L CA 1.815 56.644 54.840 -0.019 0.000 0.752 66 L CB -0.702 41.346 42.059 -0.019 0.000 0.899 66 L HN 0.649 nan 8.230 nan 0.000 0.433 67 T N -5.523 109.009 114.554 -0.036 0.000 3.113 67 T HA 0.020 4.370 4.350 0.001 0.000 0.256 67 T C 1.150 175.834 174.700 -0.027 0.000 1.131 67 T CA 0.396 62.475 62.100 -0.035 0.000 1.074 67 T CB 0.027 68.864 68.868 -0.052 0.000 0.944 67 T HN 0.092 nan 8.240 nan 0.000 0.516 68 S N 1.910 117.596 115.700 -0.023 0.000 2.484 68 S HA 0.321 4.792 4.470 0.001 0.000 0.242 68 S C -0.086 174.508 174.600 -0.009 0.000 1.158 68 S CA -0.459 57.733 58.200 -0.014 0.000 1.162 68 S CB -0.395 62.798 63.200 -0.012 0.000 0.850 68 S HN 0.579 nan 8.310 nan 0.000 0.477 69 D N 1.368 121.762 120.400 -0.009 0.000 2.723 69 D HA -0.183 4.457 4.640 0.001 0.000 0.236 69 D C -0.733 175.563 176.300 -0.007 0.000 1.138 69 D CA 0.717 54.713 54.000 -0.007 0.000 0.676 69 D CB -1.300 39.496 40.800 -0.006 0.000 1.069 69 D HN 0.539 nan 8.370 nan 0.000 0.430 70 I N 0.868 121.433 120.570 -0.008 0.000 2.468 70 I HA 0.196 4.366 4.170 0.001 0.000 0.284 70 I C 0.343 176.455 176.117 -0.009 0.000 1.038 70 I CA -0.944 60.352 61.300 -0.007 0.000 1.083 70 I CB 1.566 39.564 38.000 -0.003 0.000 1.223 70 I HN -0.104 nan 8.210 nan 0.000 0.443 71 E N 4.951 125.140 120.200 -0.019 0.000 2.373 71 E HA 0.300 4.651 4.350 0.001 0.000 0.267 71 E C -0.737 175.852 176.600 -0.019 0.000 1.032 71 E CA -0.171 56.213 56.400 -0.027 0.000 0.889 71 E CB 2.329 31.981 29.700 -0.080 0.000 0.984 71 E HN 0.213 nan 8.360 nan 0.000 0.425 72 V N 1.938 121.853 119.914 0.002 0.000 2.448 72 V HA 0.574 4.695 4.120 0.001 0.000 0.295 72 V C 0.008 176.131 176.094 0.048 0.000 1.025 72 V CA -0.641 61.670 62.300 0.017 0.000 0.859 72 V CB 1.472 33.306 31.823 0.017 0.000 0.988 72 V HN 0.744 nan 8.190 nan 0.000 0.431 73 A N 5.699 128.553 122.820 0.057 0.000 2.384 73 A HA 0.967 5.287 4.320 0.001 0.000 0.312 73 A C -0.995 176.659 177.584 0.117 0.000 1.113 73 A CA -0.657 51.458 52.037 0.130 0.000 0.779 73 A CB 1.392 20.486 19.000 0.157 0.000 1.307 73 A HN 0.738 nan 8.150 nan 0.000 0.436 74 I N 1.268 121.946 120.570 0.180 0.000 2.533 74 I HA 0.421 4.591 4.170 0.001 0.000 0.290 74 I C -1.207 175.056 176.117 0.243 0.000 1.056 74 I CA -0.223 61.164 61.300 0.145 0.000 1.057 74 I CB 1.946 40.009 38.000 0.105 0.000 1.240 74 I HN 0.484 nan 8.210 nan 0.000 0.423 75 I N 4.892 125.574 120.570 0.187 0.000 2.439 75 I HA 0.402 4.573 4.170 0.001 0.000 0.285 75 I C -0.350 175.869 176.117 0.169 0.000 1.021 75 I CA -0.308 61.125 61.300 0.221 0.000 1.091 75 I CB 2.165 40.298 38.000 0.222 0.000 1.242 75 I HN 0.448 nan 8.210 nan 0.000 0.439 76 T N 2.804 117.453 114.554 0.159 0.000 2.909 76 T HA 0.470 4.820 4.350 0.001 0.000 0.299 76 T C 0.915 175.680 174.700 0.107 0.000 1.073 76 T CA -0.246 61.928 62.100 0.124 0.000 0.999 76 T CB 1.782 70.716 68.868 0.111 0.000 1.098 76 T HN 0.727 nan 8.240 nan 0.000 0.477 77 G N 2.588 111.440 108.800 0.086 0.000 2.572 77 G HA2 0.108 4.068 3.960 0.001 0.000 0.216 77 G HA3 0.108 4.068 3.960 0.001 0.000 0.216 77 G C 0.699 175.634 174.900 0.060 0.000 1.133 77 G CA 0.193 45.334 45.100 0.068 0.000 0.791 77 G HN 0.618 nan 8.290 nan 0.000 0.538 78 R N -0.445 120.092 120.500 0.062 0.000 2.596 78 R HA 0.597 4.938 4.340 0.001 0.000 0.267 78 R C -0.552 175.786 176.300 0.063 0.000 1.026 78 R CA -0.563 55.570 56.100 0.055 0.000 1.087 78 R CB 1.094 31.424 30.300 0.049 0.000 1.132 78 R HN -0.012 nan 8.270 nan 0.000 0.531 79 K N 0.648 121.081 120.400 0.055 0.000 2.507 79 K HA 0.593 4.914 4.320 0.001 0.000 0.252 79 K C -1.938 174.693 176.600 0.052 0.000 0.943 79 K CA -0.421 55.899 56.287 0.055 0.000 0.808 79 K CB 1.903 34.431 32.500 0.047 0.000 1.142 79 K HN 0.709 nan 8.250 nan 0.000 0.426 80 A N 3.319 126.174 122.820 0.058 0.000 2.549 80 A HA 0.308 4.628 4.320 0.001 0.000 0.297 80 A C -0.153 177.464 177.584 0.055 0.000 1.061 80 A CA -0.712 51.360 52.037 0.060 0.000 0.690 80 A CB 1.765 20.811 19.000 0.077 0.000 1.287 80 A HN 0.799 nan 8.150 nan 0.000 0.402 81 K N 0.969 121.396 120.400 0.045 0.000 2.148 81 K HA -0.103 4.217 4.320 0.001 0.000 0.204 81 K C 1.673 178.297 176.600 0.040 0.000 1.050 81 K CA 2.321 58.628 56.287 0.033 0.000 0.942 81 K CB -0.597 31.918 32.500 0.025 0.000 0.724 81 K HN 0.815 nan 8.250 nan 0.000 0.446 82 L N -1.788 119.475 121.223 0.067 0.000 2.191 82 L HA -0.040 4.300 4.340 0.001 0.000 0.212 82 L C 1.694 178.625 176.870 0.101 0.000 1.103 82 L CA 1.249 56.144 54.840 0.092 0.000 0.769 82 L CB -0.865 41.276 42.059 0.137 0.000 0.908 82 L HN -0.132 nan 8.230 nan 0.000 0.438 83 V N 0.227 120.210 119.914 0.116 0.000 2.453 83 V HA -0.166 3.954 4.120 0.001 0.000 0.247 83 V C 2.624 178.717 176.094 -0.001 0.000 1.048 83 V CA 1.844 64.206 62.300 0.103 0.000 1.049 83 V CB -0.765 31.142 31.823 0.139 0.000 0.672 83 V HN 0.511 nan 8.190 nan 0.000 0.457 84 E N 0.204 120.404 120.200 0.000 0.000 2.110 84 E HA -0.234 4.117 4.350 0.001 0.000 0.193 84 E C 1.926 178.496 176.600 -0.050 0.000 0.988 84 E CA 1.482 57.864 56.400 -0.030 0.000 0.804 84 E CB -0.192 29.495 29.700 -0.021 0.000 0.745 84 E HN 0.589 nan 8.360 nan 0.000 0.458 85 D N 0.205 120.581 120.400 -0.041 0.000 2.144 85 D HA -0.135 4.506 4.640 0.001 0.000 0.200 85 D C 1.967 178.203 176.300 -0.107 0.000 0.978 85 D CA 0.849 54.816 54.000 -0.054 0.000 0.833 85 D CB -0.101 40.684 40.800 -0.025 0.000 0.961 85 D HN -0.051 nan 8.370 nan 0.000 0.470 86 R N 0.555 120.948 120.500 -0.178 0.000 2.075 86 R HA -0.022 4.318 4.340 0.001 0.000 0.232 86 R C 2.135 178.275 176.300 -0.267 0.000 1.126 86 R CA 1.179 57.067 56.100 -0.353 0.000 0.963 86 R CB -0.985 28.814 30.300 -0.836 0.000 0.858 86 R HN 0.150 nan 8.270 nan 0.000 0.435 87 C N -0.076 119.111 119.300 -0.188 0.000 2.429 87 C HA 0.042 4.502 4.460 0.001 0.000 0.277 87 C C 2.748 177.681 174.990 -0.095 0.000 1.262 87 C CA 0.818 59.763 59.018 -0.122 0.000 1.733 87 C CB -1.233 26.458 27.740 -0.082 0.000 2.010 87 C HN 0.662 nan 8.230 nan 0.000 0.483 88 A N 0.294 123.061 122.820 -0.089 0.000 1.969 88 A HA -0.145 4.176 4.320 0.001 0.000 0.218 88 A C 2.167 179.711 177.584 -0.068 0.000 1.169 88 A CA 2.337 54.332 52.037 -0.070 0.000 0.635 88 A CB -0.907 18.057 19.000 -0.060 0.000 0.810 88 A HN 0.587 nan 8.150 nan 0.000 0.445 89 T N 0.370 114.873 114.554 -0.083 0.000 2.821 89 T HA -0.014 4.337 4.350 0.001 0.000 0.267 89 T C 1.582 176.240 174.700 -0.071 0.000 1.046 89 T CA 1.349 63.405 62.100 -0.075 0.000 1.139 89 T CB -0.272 68.542 68.868 -0.089 0.000 0.871 89 T HN 0.375 nan 8.240 nan 0.000 0.454 90 L N 0.304 121.475 121.223 -0.087 0.000 2.558 90 L HA 0.295 4.635 4.340 0.001 0.000 0.225 90 L C 1.804 178.642 176.870 -0.053 0.000 1.128 90 L CA 0.280 55.077 54.840 -0.071 0.000 0.868 90 L CB -0.418 41.591 42.059 -0.084 0.000 1.006 90 L HN 0.475 nan 8.230 nan 0.000 0.454 91 G N 1.332 110.101 108.800 -0.052 0.000 2.160 91 G HA2 -0.276 3.685 3.960 0.001 0.000 0.244 91 G HA3 -0.276 3.685 3.960 0.001 0.000 0.244 91 G C 0.072 174.957 174.900 -0.025 0.000 1.022 91 G CA -0.230 44.847 45.100 -0.038 0.000 0.741 91 G HN 0.290 nan 8.290 nan 0.000 0.508 92 I N 1.340 121.893 120.570 -0.029 0.000 2.371 92 I HA 0.322 4.492 4.170 0.001 0.000 0.290 92 I C 1.703 177.808 176.117 -0.019 0.000 1.028 92 I CA 0.376 61.674 61.300 -0.003 0.000 1.345 92 I CB 1.365 39.361 38.000 -0.007 0.000 1.407 92 I HN 0.249 nan 8.210 nan 0.000 0.501 93 T N 0.185 114.742 114.554 0.006 0.000 3.023 93 T HA 0.161 4.512 4.350 0.001 0.000 0.253 93 T C 0.336 174.854 174.700 -0.303 0.000 1.038 93 T CA 0.093 62.116 62.100 -0.129 0.000 0.962 93 T CB -0.229 68.547 68.868 -0.153 0.000 1.018 93 T HN 0.472 nan 8.240 nan 0.000 0.521 94 H N 0.865 119.898 119.070 -0.062 0.000 2.718 94 H HA 0.699 5.256 4.556 0.001 0.000 0.295 94 H C -1.181 174.075 175.328 -0.121 0.000 1.051 94 H CA -0.821 55.174 56.048 -0.089 0.000 1.260 94 H CB 1.137 30.929 29.762 0.051 0.000 1.403 94 H HN 0.123 nan 8.280 nan 0.000 0.488 95 L N 3.868 124.929 121.223 -0.270 0.000 2.409 95 L HA 0.456 4.797 4.340 0.001 0.000 0.272 95 L C -1.894 174.728 176.870 -0.413 0.000 0.980 95 L CA -0.703 54.023 54.840 -0.190 0.000 0.826 95 L CB 0.886 42.878 42.059 -0.111 0.000 1.268 95 L HN 0.472 nan 8.230 nan 0.000 0.407 96 Y N 3.595 123.937 120.300 0.070 0.000 2.363 96 Y HA 0.563 5.113 4.550 0.001 0.000 0.325 96 Y C -0.207 175.732 175.900 0.065 0.000 0.984 96 Y CA -0.555 57.585 58.100 0.068 0.000 1.248 96 Y CB 1.578 40.090 38.460 0.086 0.000 1.116 96 Y HN 0.504 nan 8.280 nan 0.000 0.470 97 Q N 0.866 120.760 119.800 0.155 0.000 2.257 97 Q HA 0.547 4.888 4.340 0.001 0.000 0.262 97 Q C 0.623 176.688 176.000 0.107 0.000 0.997 97 Q CA -0.445 55.427 55.803 0.116 0.000 0.873 97 Q CB 2.126 30.909 28.738 0.075 0.000 1.312 97 Q HN 0.992 nan 8.270 nan 0.000 0.450 98 G N 1.471 110.325 108.800 0.090 0.000 2.160 98 G HA2 -0.296 3.665 3.960 0.001 0.000 0.251 98 G HA3 -0.296 3.665 3.960 0.001 0.000 0.251 98 G C -0.083 174.862 174.900 0.075 0.000 1.008 98 G CA 0.383 45.527 45.100 0.072 0.000 0.724 98 G HN 0.451 nan 8.290 nan 0.000 0.514 99 Q N 0.343 120.197 119.800 0.091 0.000 2.421 99 Q HA 0.708 5.048 4.340 0.001 0.000 0.242 99 Q C 1.244 177.281 176.000 0.060 0.000 1.024 99 Q CA 0.314 56.165 55.803 0.081 0.000 0.891 99 Q CB 0.870 29.669 28.738 0.101 0.000 1.222 99 Q HN 0.120 nan 8.270 nan 0.000 0.483 100 S N 2.799 118.524 115.700 0.043 0.000 2.478 100 S HA 0.063 4.533 4.470 0.001 0.000 0.222 100 S C 0.292 174.903 174.600 0.018 0.000 1.008 100 S CA 0.069 58.287 58.200 0.031 0.000 0.928 100 S CB 0.135 63.349 63.200 0.024 0.000 0.781 100 S HN 0.593 nan 8.310 nan 0.000 0.518 101 N N 1.766 120.475 118.700 0.016 0.000 2.707 101 N HA 0.218 4.959 4.740 0.001 0.000 0.235 101 N C 0.255 175.764 175.510 -0.001 0.000 1.028 101 N CA -0.181 52.870 53.050 0.002 0.000 0.906 101 N CB 0.394 38.881 38.487 0.001 0.000 1.131 101 N HN 0.030 nan 8.380 nan 0.000 0.509 102 K N 1.967 122.360 120.400 -0.011 0.000 2.504 102 K HA 0.039 4.360 4.320 0.001 0.000 0.195 102 K C 1.145 177.736 176.600 -0.016 0.000 1.036 102 K CA 0.508 56.790 56.287 -0.008 0.000 0.984 102 K CB 0.296 32.791 32.500 -0.008 0.000 0.788 102 K HN 0.489 nan 8.250 nan 0.000 0.488 103 L N 0.586 121.796 121.223 -0.022 0.000 2.156 103 L HA -0.127 4.213 4.340 0.001 0.000 0.208 103 L C 2.080 178.986 176.870 0.060 0.000 1.095 103 L CA 0.952 55.811 54.840 0.032 0.000 0.770 103 L CB -0.284 41.773 42.059 -0.004 0.000 0.914 103 L HN 0.146 nan 8.230 nan 0.000 0.439 104 I N -0.230 120.345 120.570 0.008 0.000 2.202 104 I HA -0.236 3.935 4.170 0.001 0.000 0.242 104 I C 2.704 178.776 176.117 -0.075 0.000 1.091 104 I CA 1.233 62.523 61.300 -0.016 0.000 1.368 104 I CB -0.526 37.469 38.000 -0.007 0.000 1.058 104 I HN 0.150 nan 8.210 nan 0.000 0.410 105 A N 0.191 122.926 122.820 -0.142 0.000 2.067 105 A HA -0.171 4.150 4.320 0.001 0.000 0.219 105 A C 2.235 179.619 177.584 -0.334 0.000 1.158 105 A CA 0.964 52.730 52.037 -0.452 0.000 0.661 105 A CB -0.845 17.791 19.000 -0.607 0.000 0.801 105 A HN 0.496 nan 8.150 nan 0.000 0.452 106 F N 0.713 120.523 119.950 -0.235 0.000 2.128 106 F HA -0.123 4.404 4.527 0.001 0.000 0.295 106 F C 2.459 178.189 175.800 -0.117 0.000 1.100 106 F CA 1.744 59.656 58.000 -0.147 0.000 1.260 106 F CB 0.023 38.956 39.000 -0.111 0.000 1.009 106 F HN 0.197 nan 8.300 nan 0.000 0.476 107 S N -0.284 115.281 115.700 -0.224 0.000 2.423 107 S HA -0.202 4.269 4.470 0.001 0.000 0.231 107 S C 1.419 175.895 174.600 -0.207 0.000 1.014 107 S CA 1.358 59.390 58.200 -0.280 0.000 0.965 107 S CB -0.431 62.695 63.200 -0.124 0.000 0.785 107 S HN 0.496 nan 8.310 nan 0.000 0.495 108 D N 1.345 121.652 120.400 -0.155 0.000 2.183 108 D HA 0.009 4.650 4.640 0.001 0.000 0.203 108 D C 1.699 177.971 176.300 -0.046 0.000 0.969 108 D CA 0.732 54.687 54.000 -0.076 0.000 0.842 108 D CB -0.126 40.651 40.800 -0.039 0.000 0.957 108 D HN 0.290 nan 8.370 nan 0.000 0.484 109 L N -0.301 120.856 121.223 -0.111 0.000 2.109 109 L HA -0.025 4.316 4.340 0.001 0.000 0.207 109 L C 2.335 179.124 176.870 -0.136 0.000 1.086 109 L CA 0.443 55.246 54.840 -0.062 0.000 0.760 109 L CB -0.162 41.865 42.059 -0.053 0.000 0.910 109 L HN 0.116 nan 8.230 nan 0.000 0.437 110 L N -0.192 120.878 121.223 -0.255 0.000 2.201 110 L HA -0.154 4.187 4.340 0.001 0.000 0.212 110 L C 3.043 179.827 176.870 -0.145 0.000 1.105 110 L CA 1.360 56.050 54.840 -0.250 0.000 0.775 110 L CB -0.923 40.901 42.059 -0.391 0.000 0.913 110 L HN 0.354 nan 8.230 nan 0.000 0.440 111 E N 0.777 120.909 120.200 -0.113 0.000 2.086 111 E HA -0.142 4.209 4.350 0.001 0.000 0.190 111 E C 2.139 178.723 176.600 -0.027 0.000 0.975 111 E CA 0.809 57.171 56.400 -0.062 0.000 0.813 111 E CB -0.269 29.400 29.700 -0.050 0.000 0.768 111 E HN 0.438 nan 8.360 nan 0.000 0.457 112 K N -0.536 119.863 120.400 -0.001 0.000 2.097 112 K HA 0.097 4.417 4.320 0.001 0.000 0.205 112 K C 2.036 178.654 176.600 0.029 0.000 1.050 112 K CA 1.298 57.609 56.287 0.041 0.000 0.938 112 K CB -0.045 32.523 32.500 0.113 0.000 0.718 112 K HN 0.288 nan 8.250 nan 0.000 0.442 113 L N -0.095 121.123 121.223 -0.008 0.000 2.607 113 L HA 0.236 4.577 4.340 0.001 0.000 0.228 113 L C 0.166 177.016 176.870 -0.033 0.000 1.123 113 L CA -0.255 54.569 54.840 -0.027 0.000 0.890 113 L CB 0.254 42.266 42.059 -0.078 0.000 1.103 113 L HN 0.063 nan 8.230 nan 0.000 0.468 114 A N 1.533 124.330 122.820 -0.038 0.000 2.303 114 A HA -0.227 4.094 4.320 0.001 0.000 0.286 114 A C -0.267 177.289 177.584 -0.045 0.000 1.429 114 A CA 0.743 52.756 52.037 -0.040 0.000 0.738 114 A CB -1.834 17.151 19.000 -0.025 0.000 1.149 114 A HN 0.423 nan 8.150 nan 0.000 0.364 115 I N 0.002 120.533 120.570 -0.064 0.000 2.686 115 I HA 0.711 4.882 4.170 0.001 0.000 0.295 115 I C 0.381 176.456 176.117 -0.070 0.000 1.114 115 I CA -0.400 60.864 61.300 -0.059 0.000 1.038 115 I CB 1.923 39.887 38.000 -0.059 0.000 1.238 115 I HN 0.986 nan 8.210 nan 0.000 0.420 116 A N 8.330 131.124 122.820 -0.043 0.000 2.371 116 A HA 0.513 4.833 4.320 0.001 0.000 0.257 116 A C -1.882 175.692 177.584 -0.016 0.000 1.089 116 A CA -1.214 50.803 52.037 -0.034 0.000 0.794 116 A CB -0.099 18.892 19.000 -0.016 0.000 1.029 116 A HN 0.647 nan 8.150 nan 0.000 0.488 117 P HA -0.210 nan 4.420 nan 0.000 0.218 117 P C 0.941 178.297 177.300 0.093 0.000 1.148 117 P CA 1.561 64.714 63.100 0.088 0.000 0.822 117 P CB 0.070 31.837 31.700 0.111 0.000 0.784 118 E N -0.288 119.941 120.200 0.049 0.000 2.418 118 E HA -0.106 4.245 4.350 0.001 0.000 0.197 118 E C 0.730 177.353 176.600 0.038 0.000 1.026 118 E CA 0.696 57.120 56.400 0.040 0.000 0.862 118 E CB -0.934 28.780 29.700 0.025 0.000 0.799 118 E HN 0.256 nan 8.360 nan 0.000 0.518 119 N N 1.025 119.746 118.700 0.035 0.000 2.276 119 N HA 0.112 4.852 4.740 0.001 0.000 0.212 119 N C -0.523 175.012 175.510 0.043 0.000 1.127 119 N CA 0.072 53.139 53.050 0.028 0.000 0.834 119 N CB 1.232 39.725 38.487 0.010 0.000 1.014 119 N HN -0.010 nan 8.380 nan 0.000 0.491 120 V N 0.420 120.380 119.914 0.077 0.000 2.628 120 V HA 0.759 4.880 4.120 0.001 0.000 0.306 120 V C -0.182 175.982 176.094 0.116 0.000 1.045 120 V CA -1.199 61.169 62.300 0.115 0.000 0.905 120 V CB 1.834 33.784 31.823 0.212 0.000 0.997 120 V HN 0.102 nan 8.190 nan 0.000 0.436 121 A N 3.556 126.442 122.820 0.110 0.000 2.342 121 A HA 0.832 5.153 4.320 0.001 0.000 0.323 121 A C -1.625 176.047 177.584 0.147 0.000 1.125 121 A CA -0.525 51.578 52.037 0.111 0.000 0.785 121 A CB 1.144 20.185 19.000 0.068 0.000 1.221 121 A HN 0.857 nan 8.150 nan 0.000 0.463 122 Y N 1.666 121.982 120.300 0.026 0.000 2.425 122 Y HA 0.550 5.100 4.550 0.001 0.000 0.344 122 Y C -0.928 174.997 175.900 0.042 0.000 0.969 122 Y CA -0.597 57.513 58.100 0.016 0.000 1.052 122 Y CB 2.157 40.587 38.460 -0.050 0.000 1.215 122 Y HN 0.459 nan 8.280 nan 0.000 0.451 123 V N 6.092 125.906 119.914 -0.166 0.000 2.326 123 V HA 0.656 4.777 4.120 0.001 0.000 0.281 123 V C 0.252 176.344 176.094 -0.002 0.000 1.015 123 V CA -0.317 61.975 62.300 -0.012 0.000 0.823 123 V CB 0.750 32.551 31.823 -0.036 0.000 1.009 123 V HN 0.944 nan 8.190 nan 0.000 0.436 124 G N 2.431 111.372 108.800 0.235 0.000 2.597 124 G HA2 0.642 4.603 3.960 0.001 0.000 0.317 124 G HA3 0.642 4.603 3.960 0.001 0.000 0.317 124 G C 0.018 175.011 174.900 0.154 0.000 1.230 124 G CA 0.088 45.354 45.100 0.277 0.000 0.996 124 G HN 0.632 nan 8.290 nan 0.000 0.490 125 D N -1.855 118.625 120.400 0.134 0.000 2.335 125 D HA 0.089 4.730 4.640 0.001 0.000 0.284 125 D C -0.588 175.770 176.300 0.096 0.000 1.096 125 D CA 0.090 54.145 54.000 0.092 0.000 0.844 125 D CB 0.934 41.773 40.800 0.065 0.000 1.454 125 D HN 0.244 nan 8.370 nan 0.000 0.526 126 D N -0.084 120.371 120.400 0.091 0.000 2.566 126 D HA 0.362 5.002 4.640 0.001 0.000 0.254 126 D C 1.406 177.724 176.300 0.030 0.000 1.090 126 D CA -0.682 53.345 54.000 0.045 0.000 1.034 126 D CB 2.302 43.110 40.800 0.014 0.000 1.434 126 D HN -0.151 nan 8.370 nan 0.000 0.509 127 L N 0.941 122.133 121.223 -0.051 0.000 2.275 127 L HA -0.046 4.295 4.340 0.001 0.000 0.215 127 L C 2.227 179.122 176.870 0.041 0.000 1.119 127 L CA 0.466 55.292 54.840 -0.023 0.000 0.790 127 L CB -0.203 41.790 42.059 -0.110 0.000 0.919 127 L HN 0.414 nan 8.230 nan 0.000 0.443 128 I N -0.037 120.545 120.570 0.019 0.000 2.756 128 I HA -0.247 3.923 4.170 0.001 0.000 0.262 128 I C 1.706 177.835 176.117 0.020 0.000 1.225 128 I CA 1.393 62.706 61.300 0.022 0.000 1.472 128 I CB -0.261 37.750 38.000 0.018 0.000 1.094 128 I HN 0.211 nan 8.210 nan 0.000 0.454 129 D N -0.854 119.579 120.400 0.054 0.000 2.333 129 D HA -0.165 4.476 4.640 0.001 0.000 0.208 129 D C 1.733 177.953 176.300 -0.134 0.000 0.984 129 D CA 0.390 54.386 54.000 -0.005 0.000 0.873 129 D CB -0.283 40.642 40.800 0.210 0.000 0.935 129 D HN 0.561 nan 8.370 nan 0.000 0.521 130 W N 2.192 123.382 121.300 -0.184 0.000 2.355 130 W HA -0.105 4.555 4.660 0.001 0.000 0.309 130 W C -1.238 175.140 176.519 -0.235 0.000 1.206 130 W CA 0.787 58.022 57.345 -0.184 0.000 1.284 130 W CB -0.876 28.519 29.460 -0.108 0.000 1.145 130 W HN -0.003 nan 8.180 nan 0.000 0.502 131 P HA -0.219 nan 4.420 nan 0.000 0.216 131 P C 1.680 178.611 177.300 -0.615 0.000 1.150 131 P CA 2.113 64.932 63.100 -0.469 0.000 0.843 131 P CB -0.239 31.312 31.700 -0.248 0.000 0.787 132 V N -1.608 117.886 119.914 -0.700 0.000 2.407 132 V HA -0.156 3.964 4.120 0.001 0.000 0.245 132 V C 2.369 177.891 176.094 -0.952 0.000 1.041 132 V CA 1.596 63.308 62.300 -0.980 0.000 1.040 132 V CB -1.121 30.019 31.823 -1.139 0.000 0.671 132 V HN 0.067 nan 8.190 nan 0.000 0.455 133 M N -0.143 118.948 119.600 -0.849 0.000 2.213 133 M HA -0.210 4.271 4.480 0.001 0.000 0.263 133 M C 2.193 178.072 176.300 -0.701 0.000 1.062 133 M CA 1.713 56.681 55.300 -0.553 0.000 1.105 133 M CB -0.413 32.099 32.600 -0.147 0.000 1.385 133 M HN 0.371 nan 8.290 nan 0.000 0.417 134 E N 0.510 119.987 120.200 -1.206 0.000 2.265 134 E HA -0.181 4.170 4.350 0.001 0.000 0.196 134 E C 1.405 177.690 176.600 -0.525 0.000 0.996 134 E CA 1.010 56.710 56.400 -1.166 0.000 0.832 134 E CB 0.252 29.159 29.700 -1.322 0.000 0.756 134 E HN 0.471 nan 8.360 nan 0.000 0.491 135 K N -0.136 119.997 120.400 -0.444 0.000 2.367 135 K HA 0.085 4.406 4.320 0.001 0.000 0.195 135 K C 0.596 177.140 176.600 -0.094 0.000 1.060 135 K CA 0.199 56.354 56.287 -0.219 0.000 1.022 135 K CB 1.209 33.615 32.500 -0.157 0.000 0.894 135 K HN -0.007 nan 8.250 nan 0.000 0.540 136 V N -1.416 118.412 119.914 -0.142 0.000 3.319 136 V HA 0.279 4.399 4.120 0.001 0.000 0.303 136 V C 1.337 177.442 176.094 0.018 0.000 1.094 136 V CA 0.020 62.321 62.300 0.002 0.000 1.106 136 V CB 0.951 32.779 31.823 0.008 0.000 1.099 136 V HN 0.204 nan 8.190 nan 0.000 0.476 137 G N 0.835 109.668 108.800 0.054 0.000 2.421 137 G HA2 0.081 4.041 3.960 0.001 0.000 0.217 137 G HA3 0.081 4.041 3.960 0.001 0.000 0.217 137 G C 0.283 175.213 174.900 0.050 0.000 1.143 137 G CA 0.890 46.017 45.100 0.045 0.000 0.784 137 G HN 0.768 nan 8.290 nan 0.000 0.541 138 L N 1.797 123.058 121.223 0.064 0.000 2.471 138 L HA 0.503 4.843 4.340 0.001 0.000 0.263 138 L C -0.059 176.878 176.870 0.112 0.000 0.985 138 L CA -0.903 53.985 54.840 0.080 0.000 0.868 138 L CB 1.711 43.806 42.059 0.061 0.000 1.203 138 L HN 0.040 nan 8.230 nan 0.000 0.429 139 S N 3.661 119.438 115.700 0.128 0.000 2.513 139 S HA 0.807 5.277 4.470 0.001 0.000 0.276 139 S C -0.327 174.397 174.600 0.207 0.000 1.254 139 S CA -0.628 57.675 58.200 0.172 0.000 1.053 139 S CB 1.443 64.758 63.200 0.191 0.000 0.958 139 S HN 0.375 nan 8.310 nan 0.000 0.491 140 V N 2.220 122.265 119.914 0.219 0.000 2.588 140 V HA 0.793 4.913 4.120 0.001 0.000 0.304 140 V C 0.149 176.341 176.094 0.163 0.000 1.042 140 V CA -0.718 61.701 62.300 0.199 0.000 0.877 140 V CB 1.389 33.331 31.823 0.198 0.000 0.996 140 V HN 1.193 nan 8.190 nan 0.000 0.425 141 A N 4.110 126.987 122.820 0.094 0.000 2.330 141 A HA 0.871 5.192 4.320 0.001 0.000 0.327 141 A C -0.125 177.458 177.584 -0.002 0.000 1.155 141 A CA -0.586 51.485 52.037 0.057 0.000 0.803 141 A CB 1.555 20.573 19.000 0.030 0.000 1.208 141 A HN 1.318 nan 8.150 nan 0.000 0.477 142 V N 0.183 120.102 119.914 0.008 0.000 3.185 142 V HA 0.506 4.626 4.120 0.001 0.000 0.305 142 V C 1.509 177.575 176.094 -0.047 0.000 1.090 142 V CA 0.310 62.597 62.300 -0.020 0.000 1.107 142 V CB 0.150 31.972 31.823 -0.001 0.000 1.061 142 V HN 1.442 nan 8.190 nan 0.000 0.480 143 A N 1.743 124.528 122.820 -0.058 0.000 1.908 143 A HA -0.160 4.161 4.320 0.001 0.000 0.218 143 A C 1.480 179.036 177.584 -0.047 0.000 1.181 143 A CA 1.910 53.909 52.037 -0.063 0.000 0.627 143 A CB -0.847 18.122 19.000 -0.052 0.000 0.818 143 A HN 1.174 nan 8.150 nan 0.000 0.445 144 D N -0.604 119.778 120.400 -0.031 0.000 2.587 144 D HA 0.497 5.138 4.640 0.001 0.000 0.233 144 D C 0.362 176.653 176.300 -0.015 0.000 1.213 144 D CA 0.294 54.278 54.000 -0.027 0.000 0.827 144 D CB -0.615 40.173 40.800 -0.021 0.000 1.006 144 D HN 0.385 nan 8.370 nan 0.000 0.490 145 A N 0.411 123.225 122.820 -0.009 0.000 2.366 145 A HA 0.112 4.432 4.320 0.001 0.000 0.250 145 A C 0.378 177.976 177.584 0.024 0.000 1.099 145 A CA -0.407 51.644 52.037 0.023 0.000 0.794 145 A CB 0.003 19.020 19.000 0.029 0.000 1.056 145 A HN 0.514 nan 8.150 nan 0.000 0.499 146 H N 1.001 120.057 119.070 -0.024 0.000 3.070 146 H HA 0.039 4.595 4.556 0.001 0.000 0.313 146 H C -1.617 173.680 175.328 -0.051 0.000 0.997 146 H CA -0.941 55.087 56.048 -0.033 0.000 1.438 146 H CB 0.764 30.509 29.762 -0.029 0.000 1.455 146 H HN 0.233 nan 8.280 nan 0.000 0.575 147 P HA -0.189 nan 4.420 nan 0.000 0.218 147 P C 1.605 178.850 177.300 -0.091 0.000 1.146 147 P CA 1.165 64.140 63.100 -0.208 0.000 0.820 147 P CB 0.184 31.716 31.700 -0.279 0.000 0.778 148 L N -2.302 118.949 121.223 0.047 0.000 2.240 148 L HA -0.075 4.266 4.340 0.001 0.000 0.211 148 L C 2.243 179.071 176.870 -0.070 0.000 1.106 148 L CA 0.590 55.452 54.840 0.036 0.000 0.793 148 L CB -0.591 41.540 42.059 0.121 0.000 0.927 148 L HN -0.006 nan 8.230 nan 0.000 0.446 149 L N -0.198 121.012 121.223 -0.021 0.000 2.131 149 L HA -0.084 4.257 4.340 0.001 0.000 0.206 149 L C 2.257 179.049 176.870 -0.129 0.000 1.087 149 L CA 1.388 56.159 54.840 -0.115 0.000 0.767 149 L CB -0.140 41.916 42.059 -0.005 0.000 0.917 149 L HN 0.064 nan 8.230 nan 0.000 0.441 150 I N 0.896 121.418 120.570 -0.079 0.000 2.118 150 I HA -0.233 3.938 4.170 0.001 0.000 0.241 150 I C -0.405 175.654 176.117 -0.097 0.000 1.070 150 I CA 1.549 62.802 61.300 -0.077 0.000 1.327 150 I CB -1.595 36.361 38.000 -0.074 0.000 1.034 150 I HN 0.315 nan 8.210 nan 0.000 0.405 151 P HA -0.053 nan 4.420 nan 0.000 0.242 151 P C 1.078 178.299 177.300 -0.132 0.000 1.197 151 P CA 1.038 64.075 63.100 -0.106 0.000 0.765 151 P CB -0.079 31.561 31.700 -0.100 0.000 0.936 152 R N -0.409 119.958 120.500 -0.222 0.000 2.223 152 R HA 0.277 4.617 4.340 0.001 0.000 0.198 152 R C 1.153 177.414 176.300 -0.064 0.000 0.984 152 R CA 0.055 55.953 56.100 -0.337 0.000 1.018 152 R CB 0.020 29.721 30.300 -0.998 0.000 0.945 152 R HN 0.119 nan 8.270 nan 0.000 0.479 153 A N 1.257 124.085 122.820 0.013 0.000 2.351 153 A HA 0.092 4.413 4.320 0.001 0.000 0.257 153 A C 0.250 177.912 177.584 0.130 0.000 1.087 153 A CA -0.498 51.627 52.037 0.147 0.000 0.798 153 A CB 0.478 19.549 19.000 0.118 0.000 1.033 153 A HN 0.029 nan 8.150 nan 0.000 0.488 154 D N -0.939 119.562 120.400 0.169 0.000 2.144 154 D HA -0.042 4.598 4.640 0.001 0.000 0.200 154 D C -0.251 176.172 176.300 0.205 0.000 0.978 154 D CA 1.998 56.093 54.000 0.159 0.000 0.833 154 D CB 0.003 40.893 40.800 0.150 0.000 0.961 154 D HN 0.526 nan 8.370 nan 0.000 0.470 155 Y N 0.130 120.463 120.300 0.054 0.000 2.457 155 Y HA 0.389 4.939 4.550 0.001 0.000 0.343 155 Y C -1.332 174.585 175.900 0.028 0.000 0.994 155 Y CA -1.009 57.112 58.100 0.035 0.000 1.031 155 Y CB 1.741 40.218 38.460 0.029 0.000 1.246 155 Y HN -0.397 nan 8.280 nan 0.000 0.449 156 V N 5.314 124.805 119.914 -0.704 0.000 2.378 156 V HA 0.325 4.445 4.120 0.001 0.000 0.288 156 V C -0.025 175.536 176.094 -0.888 0.000 1.016 156 V CA -0.660 61.306 62.300 -0.557 0.000 0.840 156 V CB 1.432 33.076 31.823 -0.299 0.000 0.994 156 V HN 0.897 nan 8.190 nan 0.000 0.431 157 T N 2.485 116.733 114.554 -0.511 0.000 2.900 157 T HA 0.238 4.589 4.350 0.001 0.000 0.307 157 T C 1.006 175.582 174.700 -0.207 0.000 1.065 157 T CA -0.217 61.700 62.100 -0.306 0.000 1.105 157 T CB 1.079 69.892 68.868 -0.092 0.000 0.979 157 T HN 0.505 nan 8.240 nan 0.000 0.544 158 R N 0.660 121.087 120.500 -0.121 0.000 2.119 158 R HA 0.276 4.617 4.340 0.001 0.000 0.222 158 R C 0.566 176.852 176.300 -0.025 0.000 1.088 158 R CA 0.585 56.660 56.100 -0.042 0.000 0.984 158 R CB -0.128 30.206 30.300 0.058 0.000 0.884 158 R HN 0.623 nan 8.270 nan 0.000 0.447 159 I N 0.751 121.295 120.570 -0.045 0.000 2.440 159 I HA 0.314 4.485 4.170 0.001 0.000 0.294 159 I C 0.602 176.706 176.117 -0.022 0.000 0.995 159 I CA -1.370 59.921 61.300 -0.015 0.000 1.306 159 I CB 0.901 38.897 38.000 -0.007 0.000 1.407 159 I HN 0.043 nan 8.210 nan 0.000 0.501 160 A N 4.231 127.047 122.820 -0.006 0.000 2.346 160 A HA 0.540 4.861 4.320 0.001 0.000 0.252 160 A C 0.800 178.384 177.584 -0.000 0.000 1.089 160 A CA -0.037 51.996 52.037 -0.007 0.000 0.797 160 A CB -0.128 18.870 19.000 -0.003 0.000 1.047 160 A HN 0.916 nan 8.150 nan 0.000 0.494 161 G N -1.031 107.769 108.800 0.000 0.000 2.380 161 G HA2 0.499 4.459 3.960 0.001 0.000 0.242 161 G HA3 0.499 4.459 3.960 0.001 0.000 0.242 161 G C 1.194 176.099 174.900 0.008 0.000 1.298 161 G CA 0.532 45.636 45.100 0.006 0.000 0.878 161 G HN 2.313 nan 8.290 nan 0.000 0.542 162 G N 1.771 110.580 108.800 0.016 0.000 2.168 162 G HA2 -0.277 3.683 3.960 0.001 0.000 0.257 162 G HA3 -0.277 3.683 3.960 0.001 0.000 0.257 162 G C 1.189 176.108 174.900 0.031 0.000 0.997 162 G CA 0.649 45.761 45.100 0.020 0.000 0.708 162 G HN 0.715 nan 8.290 nan 0.000 0.520 163 R N -0.818 119.701 120.500 0.032 0.000 2.487 163 R HA 0.377 4.718 4.340 0.001 0.000 0.272 163 R C 1.637 177.966 176.300 0.049 0.000 0.928 163 R CA 0.963 57.086 56.100 0.037 0.000 1.077 163 R CB 0.991 31.308 30.300 0.028 0.000 1.265 163 R HN 1.235 nan 8.270 nan 0.000 0.537 164 G N 0.059 108.888 108.800 0.049 0.000 2.276 164 G HA2 -0.155 3.805 3.960 0.001 0.000 0.177 164 G HA3 -0.155 3.805 3.960 0.001 0.000 0.177 164 G C 0.828 175.737 174.900 0.016 0.000 1.017 164 G CA 0.115 45.250 45.100 0.058 0.000 0.750 164 G HN 0.256 nan 8.290 nan 0.000 0.506 165 A N 0.117 122.938 122.820 0.001 0.000 1.902 165 A HA 0.248 4.568 4.320 0.001 0.000 0.217 165 A C 2.522 180.094 177.584 -0.019 0.000 1.181 165 A CA 2.551 54.571 52.037 -0.030 0.000 0.623 165 A CB -0.455 18.538 19.000 -0.011 0.000 0.818 165 A HN 0.994 nan 8.150 nan 0.000 0.443 166 V N 0.119 120.041 119.914 0.015 0.000 2.358 166 V HA -0.231 3.890 4.120 0.001 0.000 0.246 166 V C 2.662 178.775 176.094 0.033 0.000 1.047 166 V CA 2.310 64.625 62.300 0.026 0.000 1.035 166 V CB -0.839 31.011 31.823 0.045 0.000 0.658 166 V HN 0.660 nan 8.190 nan 0.000 0.452 167 R N 0.967 121.498 120.500 0.052 0.000 2.091 167 R HA -0.211 4.130 4.340 0.001 0.000 0.238 167 R C 2.235 178.575 176.300 0.067 0.000 1.136 167 R CA 2.263 58.419 56.100 0.093 0.000 0.959 167 R CB -0.705 29.675 30.300 0.134 0.000 0.856 167 R HN 0.666 nan 8.270 nan 0.000 0.437 168 E N -0.567 119.586 120.200 -0.080 0.000 2.058 168 E HA -0.166 4.184 4.350 0.001 0.000 0.194 168 E C 1.706 178.220 176.600 -0.144 0.000 0.997 168 E CA 1.848 58.020 56.400 -0.380 0.000 0.801 168 E CB 0.022 29.281 29.700 -0.735 0.000 0.746 168 E HN 0.243 nan 8.360 nan 0.000 0.450 169 V N 0.581 120.461 119.914 -0.057 0.000 2.307 169 V HA -0.315 3.805 4.120 0.001 0.000 0.245 169 V C 2.634 178.726 176.094 -0.004 0.000 1.045 169 V CA 1.621 63.909 62.300 -0.020 0.000 1.024 169 V CB -0.596 31.238 31.823 0.019 0.000 0.651 169 V HN 0.539 nan 8.190 nan 0.000 0.449 170 C N 0.373 119.687 119.300 0.024 0.000 2.398 170 C HA -0.207 4.253 4.460 0.001 0.000 0.276 170 C C 2.557 177.582 174.990 0.058 0.000 1.222 170 C CA 1.279 60.322 59.018 0.042 0.000 1.746 170 C CB -1.120 26.657 27.740 0.062 0.000 2.039 170 C HN 0.604 nan 8.230 nan 0.000 0.470 171 D N 0.224 120.682 120.400 0.097 0.000 2.144 171 D HA -0.093 4.547 4.640 0.001 0.000 0.199 171 D C 1.882 178.234 176.300 0.086 0.000 0.984 171 D CA 0.778 54.859 54.000 0.135 0.000 0.834 171 D CB -0.511 40.452 40.800 0.273 0.000 0.955 171 D HN 0.347 nan 8.370 nan 0.000 0.465 172 L N 0.390 121.634 121.223 0.035 0.000 2.056 172 L HA -0.076 4.264 4.340 0.001 0.000 0.207 172 L C 2.119 178.967 176.870 -0.036 0.000 1.078 172 L CA 1.261 56.079 54.840 -0.037 0.000 0.749 172 L CB -0.284 41.670 42.059 -0.175 0.000 0.901 172 L HN 0.012 nan 8.230 nan 0.000 0.433 173 L N -1.567 119.643 121.223 -0.022 0.000 2.093 173 L HA -0.197 4.144 4.340 0.001 0.000 0.208 173 L C 2.437 179.308 176.870 0.002 0.000 1.085 173 L CA 1.026 55.858 54.840 -0.013 0.000 0.755 173 L CB -0.616 41.440 42.059 -0.005 0.000 0.904 173 L HN 0.269 nan 8.230 nan 0.000 0.435 174 L N -0.573 120.660 121.223 0.016 0.000 2.093 174 L HA -0.201 4.140 4.340 0.001 0.000 0.208 174 L C 2.532 179.414 176.870 0.021 0.000 1.085 174 L CA 0.704 55.557 54.840 0.023 0.000 0.755 174 L CB -0.351 41.731 42.059 0.039 0.000 0.904 174 L HN 0.227 nan 8.230 nan 0.000 0.435 175 L N 0.037 121.274 121.223 0.023 0.000 2.093 175 L HA -0.104 4.236 4.340 0.001 0.000 0.208 175 L C 2.585 179.460 176.870 0.007 0.000 1.085 175 L CA 1.873 56.724 54.840 0.019 0.000 0.755 175 L CB -0.566 41.508 42.059 0.025 0.000 0.904 175 L HN 0.133 nan 8.230 nan 0.000 0.435 176 A N -1.217 121.602 122.820 -0.002 0.000 1.930 176 A HA -0.204 4.117 4.320 0.001 0.000 0.217 176 A C 2.122 179.706 177.584 -0.002 0.000 1.175 176 A CA 1.664 53.697 52.037 -0.007 0.000 0.627 176 A CB -0.448 18.542 19.000 -0.018 0.000 0.815 176 A HN 0.660 nan 8.150 nan 0.000 0.443 177 Q N -1.581 118.219 119.800 0.001 0.000 2.360 177 Q HA 0.289 4.630 4.340 0.001 0.000 0.202 177 Q C 0.863 176.866 176.000 0.004 0.000 0.915 177 Q CA 0.262 56.067 55.803 0.002 0.000 0.943 177 Q CB 0.276 29.015 28.738 0.002 0.000 1.064 177 Q HN 0.826 nan 8.270 nan 0.000 0.511 178 G N 1.760 110.564 108.800 0.007 0.000 2.198 178 G HA2 -0.312 3.648 3.960 0.001 0.000 0.257 178 G HA3 -0.312 3.648 3.960 0.001 0.000 0.257 178 G C 0.488 175.394 174.900 0.010 0.000 1.042 178 G CA 0.622 45.727 45.100 0.008 0.000 0.791 178 G HN 0.323 nan 8.290 nan 0.000 0.502 179 K N -1.191 119.216 120.400 0.012 0.000 2.373 179 K HA 0.351 4.672 4.320 0.001 0.000 0.200 179 K C 2.232 178.844 176.600 0.021 0.000 1.054 179 K CA 0.079 56.374 56.287 0.013 0.000 1.065 179 K CB 0.261 32.767 32.500 0.009 0.000 0.886 179 K HN 0.253 nan 8.250 nan 0.000 0.546 180 L N 2.114 123.353 121.223 0.027 0.000 2.012 180 L HA -0.227 4.114 4.340 0.001 0.000 0.210 180 L C 1.566 178.462 176.870 0.043 0.000 1.073 180 L CA 1.989 56.854 54.840 0.041 0.000 0.748 180 L CB -0.199 41.885 42.059 0.041 0.000 0.891 180 L HN 0.164 nan 8.230 nan 0.000 0.431 181 D N -0.601 119.818 120.400 0.031 0.000 2.117 181 D HA -0.200 4.440 4.640 0.001 0.000 0.198 181 D C 1.930 178.249 176.300 0.030 0.000 0.982 181 D CA 1.683 55.701 54.000 0.029 0.000 0.828 181 D CB 0.006 40.817 40.800 0.019 0.000 0.967 181 D HN 0.711 nan 8.370 nan 0.000 0.464 182 E N 1.061 121.275 120.200 0.023 0.000 2.285 182 E HA 0.124 4.475 4.350 0.001 0.000 0.194 182 E C 0.707 177.317 176.600 0.017 0.000 0.997 182 E CA 0.044 56.455 56.400 0.018 0.000 0.845 182 E CB 0.105 29.811 29.700 0.010 0.000 0.782 182 E HN -0.002 nan 8.360 nan 0.000 0.491 183 A N 1.752 124.585 122.820 0.022 0.000 2.477 183 A HA 0.189 4.510 4.320 0.001 0.000 0.246 183 A C -0.156 177.433 177.584 0.009 0.000 1.078 183 A CA -0.188 51.854 52.037 0.008 0.000 0.770 183 A CB 0.380 19.389 19.000 0.014 0.000 1.011 183 A HN 0.019 nan 8.150 nan 0.000 0.494 184 K N 1.136 121.509 120.400 -0.044 0.000 2.318 184 K HA 0.755 5.075 4.320 0.001 0.000 0.249 184 K C 0.078 176.518 176.600 -0.266 0.000 0.942 184 K CA -0.157 56.083 56.287 -0.078 0.000 0.808 184 K CB 2.315 34.794 32.500 -0.036 0.000 1.189 184 K HN 0.942 nan 8.250 nan 0.000 0.428 185 G N 0.675 109.163 108.800 -0.521 0.000 2.721 185 G HA2 0.526 4.486 3.960 0.001 0.000 0.296 185 G HA3 0.526 4.486 3.960 0.001 0.000 0.296 185 G C -1.636 172.946 174.900 -0.531 0.000 1.383 185 G CA -0.475 44.136 45.100 -0.815 0.000 0.788 185 G HN 0.314 nan 8.290 nan 0.000 0.500 186 Q N -0.331 119.271 119.800 -0.329 0.000 2.337 186 Q HA 0.567 4.907 4.340 0.001 0.000 0.270 186 Q C -0.224 175.895 176.000 0.199 0.000 1.043 186 Q CA -0.542 55.272 55.803 0.020 0.000 0.794 186 Q CB 2.152 30.886 28.738 -0.007 0.000 1.281 186 Q HN 0.459 nan 8.270 nan 0.000 0.446 187 S N 3.634 119.525 115.700 0.317 0.000 3.900 187 S HA 0.316 4.786 4.470 0.001 0.000 0.248 187 S C -0.098 174.575 174.600 0.121 0.000 1.310 187 S CA -0.241 58.102 58.200 0.238 0.000 0.915 187 S CB -1.162 62.125 63.200 0.145 0.000 1.588 187 S HN 0.509 nan 8.310 nan 0.000 0.472 188 I N 0.000 120.628 120.570 0.097 0.000 2.984 188 I HA 0.000 4.170 4.170 0.001 0.000 0.288 188 I CA 0.000 61.330 61.300 0.049 0.000 1.566 188 I CB 0.000 38.011 38.000 0.019 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494