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 3d7l_1_C DATA FIRST_RESID 0 DATA SEQUENCE AXKILLIGAS GTLGSAVKER LEKKAEVITA GRHSGDVTVD ITNIDSIKKX DATA SEQUENCE YEQVGKVDAI VSATGSATFS PLTELTPEKN AVTISSKLGG QINLVLLGID DATA SEQUENCE SLNDKGSFTL TTGIXXEDPI VQGASAAXAN GAVTAFAKSA AIEXPRGIRI DATA SEQUENCE NTVSPNVLEE SWDKLEPFFE GFLPVPAAKV ARAFEKSVFG AQTGESYQVY 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.608 177.584 0.039 0.000 1.274 0 A CA 0.000 52.057 52.037 0.034 0.000 0.836 0 A CB 0.000 19.013 19.000 0.022 0.000 0.831 3 I N 4.618 125.188 120.570 0.000 0.000 2.436 3 I HA 0.334 4.504 4.170 0.000 0.000 0.289 3 I C -0.854 175.268 176.117 0.008 0.000 1.010 3 I CA -1.231 60.062 61.300 -0.011 0.000 1.098 3 I CB 1.680 39.673 38.000 -0.012 0.000 1.266 3 I HN 0.447 nan 8.210 nan 0.000 0.434 4 L N 7.756 128.988 121.223 0.015 0.000 2.278 4 L HA 0.442 4.782 4.340 0.000 0.000 0.287 4 L C -0.971 175.916 176.870 0.029 0.000 1.072 4 L CA -0.193 54.663 54.840 0.026 0.000 0.819 4 L CB 0.974 43.064 42.059 0.053 0.000 1.176 4 L HN 0.508 nan 8.230 nan 0.000 0.435 5 L N 7.100 128.330 121.223 0.012 0.000 2.294 5 L HA 0.568 4.908 4.340 0.000 0.000 0.283 5 L C -0.826 176.041 176.870 -0.005 0.000 1.015 5 L CA -0.077 54.767 54.840 0.007 0.000 0.831 5 L CB 0.890 42.943 42.059 -0.011 0.000 1.217 5 L HN 0.542 nan 8.230 nan 0.000 0.420 6 I N 5.811 126.386 120.570 0.008 0.000 2.315 6 I HA 0.563 4.733 4.170 0.000 0.000 0.291 6 I C 1.143 177.254 176.117 -0.008 0.000 1.006 6 I CA 0.189 61.485 61.300 -0.006 0.000 1.265 6 I CB 1.258 39.258 38.000 0.000 0.000 1.387 6 I HN 0.834 nan 8.210 nan 0.000 0.475 7 G N 4.189 112.977 108.800 -0.020 0.000 2.138 7 G HA2 -0.218 3.742 3.960 0.000 0.000 0.193 7 G HA3 -0.218 3.742 3.960 0.000 0.000 0.193 7 G C 0.975 175.854 174.900 -0.034 0.000 0.998 7 G CA 0.077 45.166 45.100 -0.019 0.000 0.668 7 G HN 0.835 nan 8.290 nan 0.000 0.516 8 A N 0.510 123.308 122.820 -0.036 0.000 2.139 8 A HA 0.168 4.488 4.320 0.000 0.000 0.221 8 A C 2.543 180.108 177.584 -0.032 0.000 1.159 8 A CA 2.743 54.755 52.037 -0.042 0.000 0.662 8 A CB -0.486 18.495 19.000 -0.031 0.000 0.796 8 A HN 1.773 nan 8.150 nan 0.000 0.463 9 S N -0.918 114.771 115.700 -0.018 0.000 2.503 9 S HA 0.328 4.798 4.470 0.000 0.000 0.217 9 S C 1.239 175.833 174.600 -0.010 0.000 0.999 9 S CA 0.345 58.540 58.200 -0.009 0.000 0.914 9 S CB -0.627 62.575 63.200 0.004 0.000 0.782 9 S HN 0.695 nan 8.310 nan 0.000 0.520 10 G N 1.118 109.910 108.800 -0.014 0.000 2.712 10 G HA2 0.327 4.287 3.960 0.000 0.000 0.258 10 G HA3 0.327 4.287 3.960 0.000 0.000 0.258 10 G C 0.765 175.653 174.900 -0.019 0.000 1.241 10 G CA 0.257 45.349 45.100 -0.012 0.000 0.923 10 G HN 0.254 nan 8.290 nan 0.000 0.548 11 T N 0.236 114.783 114.554 -0.013 0.000 2.674 11 T HA -0.178 4.172 4.350 0.000 0.000 0.265 11 T C 2.380 177.067 174.700 -0.022 0.000 1.039 11 T CA 1.404 63.498 62.100 -0.011 0.000 1.150 11 T CB -0.314 68.553 68.868 -0.001 0.000 0.864 11 T HN 0.224 nan 8.240 nan 0.000 0.427 12 L N 1.519 122.727 121.223 -0.025 0.000 2.027 12 L HA 0.171 4.511 4.340 0.000 0.000 0.206 12 L C 2.610 179.402 176.870 -0.130 0.000 1.074 12 L CA 2.085 56.895 54.840 -0.051 0.000 0.745 12 L CB -1.307 40.741 42.059 -0.019 0.000 0.898 12 L HN 0.294 nan 8.230 nan 0.000 0.433 13 G N -1.103 107.625 108.800 -0.120 0.000 2.440 13 G HA2 -0.328 3.632 3.960 0.000 0.000 0.218 13 G HA3 -0.328 3.632 3.960 0.000 0.000 0.218 13 G C 1.613 176.445 174.900 -0.113 0.000 1.154 13 G CA 1.239 46.252 45.100 -0.144 0.000 0.767 13 G HN 0.602 nan 8.290 nan 0.000 0.552 14 S N 0.965 116.624 115.700 -0.070 0.000 2.406 14 S HA 0.245 4.715 4.470 0.000 0.000 0.228 14 S C 2.567 177.138 174.600 -0.048 0.000 1.020 14 S CA 1.321 59.492 58.200 -0.048 0.000 0.965 14 S CB -0.330 62.853 63.200 -0.028 0.000 0.798 14 S HN 0.572 nan 8.310 nan 0.000 0.488 15 A N 1.486 124.273 122.820 -0.054 0.000 1.930 15 A HA 0.131 4.451 4.320 0.000 0.000 0.217 15 A C 2.358 179.908 177.584 -0.058 0.000 1.175 15 A CA 1.407 53.420 52.037 -0.041 0.000 0.627 15 A CB -0.983 18.002 19.000 -0.025 0.000 0.815 15 A HN 0.434 nan 8.150 nan 0.000 0.443 16 V N 0.305 120.139 119.914 -0.133 0.000 2.358 16 V HA -0.253 3.867 4.120 0.000 0.000 0.246 16 V C 2.524 178.574 176.094 -0.073 0.000 1.047 16 V CA 2.328 64.526 62.300 -0.171 0.000 1.035 16 V CB -0.607 30.943 31.823 -0.456 0.000 0.658 16 V HN 0.699 nan 8.190 nan 0.000 0.452 17 K N 0.056 120.415 120.400 -0.067 0.000 2.057 17 K HA -0.224 4.096 4.320 0.000 0.000 0.206 17 K C 2.150 178.749 176.600 -0.002 0.000 1.050 17 K CA 1.736 58.008 56.287 -0.025 0.000 0.935 17 K CB -0.126 32.357 32.500 -0.028 0.000 0.715 17 K HN 0.525 nan 8.250 nan 0.000 0.439 18 E N 0.178 120.372 120.200 -0.009 0.000 2.070 18 E HA -0.218 4.132 4.350 0.000 0.000 0.197 18 E C 2.188 178.794 176.600 0.009 0.000 1.004 18 E CA 1.475 57.874 56.400 -0.001 0.000 0.805 18 E CB 0.102 29.799 29.700 -0.005 0.000 0.744 18 E HN 0.293 nan 8.360 nan 0.000 0.451 19 R N -0.189 120.322 120.500 0.018 0.000 2.062 19 R HA -0.108 4.232 4.340 0.000 0.000 0.229 19 R C 2.335 178.673 176.300 0.064 0.000 1.128 19 R CA 0.745 56.865 56.100 0.034 0.000 0.960 19 R CB -0.265 30.068 30.300 0.055 0.000 0.855 19 R HN 0.121 nan 8.270 nan 0.000 0.432 20 L N 1.705 122.990 121.223 0.103 0.000 2.093 20 L HA -0.153 4.187 4.340 0.000 0.000 0.208 20 L C 2.334 179.287 176.870 0.138 0.000 1.085 20 L CA 1.718 56.672 54.840 0.189 0.000 0.755 20 L CB -0.818 41.341 42.059 0.166 0.000 0.904 20 L HN 0.322 nan 8.230 nan 0.000 0.435 21 E N -0.842 119.400 120.200 0.071 0.000 2.418 21 E HA -0.201 4.149 4.350 0.000 0.000 0.197 21 E C 1.735 178.353 176.600 0.030 0.000 1.026 21 E CA 0.703 57.133 56.400 0.050 0.000 0.862 21 E CB -0.170 29.546 29.700 0.028 0.000 0.799 21 E HN 0.384 nan 8.360 nan 0.000 0.518 22 K N 0.668 121.074 120.400 0.012 0.000 2.288 22 K HA -0.009 4.311 4.320 0.000 0.000 0.201 22 K C 1.265 177.839 176.600 -0.043 0.000 1.048 22 K CA 1.106 57.380 56.287 -0.020 0.000 0.956 22 K CB 0.217 32.693 32.500 -0.039 0.000 0.746 22 K HN 0.046 nan 8.250 nan 0.000 0.461 23 K N -1.016 119.359 120.400 -0.042 0.000 2.438 23 K HA 0.292 4.612 4.320 0.000 0.000 0.206 23 K C -0.412 176.241 176.600 0.089 0.000 1.081 23 K CA -0.243 55.996 56.287 -0.080 0.000 1.053 23 K CB 1.869 34.122 32.500 -0.412 0.000 0.908 23 K HN 0.004 nan 8.250 nan 0.000 0.556 24 A N 1.274 124.180 122.820 0.144 0.000 2.602 24 A HA 0.368 4.688 4.320 0.000 0.000 0.290 24 A C -1.682 175.959 177.584 0.095 0.000 1.114 24 A CA -0.705 51.432 52.037 0.168 0.000 0.683 24 A CB 1.208 20.374 19.000 0.276 0.000 1.281 24 A HN 0.133 nan 8.150 nan 0.000 0.416 25 E N 0.986 121.229 120.200 0.071 0.000 2.105 25 E HA 0.476 4.826 4.350 0.000 0.000 0.285 25 E C -1.240 175.384 176.600 0.041 0.000 1.055 25 E CA -0.278 56.149 56.400 0.045 0.000 0.843 25 E CB 0.648 30.368 29.700 0.033 0.000 1.067 25 E HN 0.370 nan 8.360 nan 0.000 0.398 26 V N 6.515 126.451 119.914 0.036 0.000 2.394 26 V HA 0.248 4.368 4.120 0.000 0.000 0.282 26 V C 0.067 176.170 176.094 0.016 0.000 1.031 26 V CA -0.792 61.524 62.300 0.028 0.000 0.881 26 V CB 1.217 33.057 31.823 0.028 0.000 0.982 26 V HN 0.670 nan 8.190 nan 0.000 0.451 27 I N 4.718 125.294 120.570 0.011 0.000 2.321 27 I HA 0.381 4.551 4.170 0.000 0.000 0.291 27 I C 0.612 176.728 176.117 -0.003 0.000 0.998 27 I CA -0.081 61.222 61.300 0.004 0.000 1.227 27 I CB 1.563 39.566 38.000 0.005 0.000 1.368 27 I HN 0.720 nan 8.210 nan 0.000 0.466 28 T N 2.849 117.398 114.554 -0.008 0.000 2.902 28 T HA 0.888 5.238 4.350 0.000 0.000 0.283 28 T C -0.244 174.442 174.700 -0.024 0.000 1.009 28 T CA -0.765 61.326 62.100 -0.014 0.000 1.051 28 T CB 2.335 71.196 68.868 -0.012 0.000 0.999 28 T HN 0.746 nan 8.240 nan 0.000 0.474 29 A N 0.900 123.701 122.820 -0.031 0.000 2.449 29 A HA 0.989 5.309 4.320 0.000 0.000 0.302 29 A C -0.063 177.495 177.584 -0.044 0.000 1.048 29 A CA -0.493 51.516 52.037 -0.047 0.000 0.708 29 A CB 1.702 20.658 19.000 -0.072 0.000 1.274 29 A HN 1.549 nan 8.150 nan 0.000 0.410 30 G N -0.066 108.704 108.800 -0.051 0.000 2.623 30 G HA2 0.461 4.421 3.960 0.000 0.000 0.290 30 G HA3 0.461 4.421 3.960 0.000 0.000 0.290 30 G C 0.157 175.001 174.900 -0.094 0.000 1.437 30 G CA -0.290 44.779 45.100 -0.052 0.000 0.798 30 G HN 0.825 nan 8.290 nan 0.000 0.488 31 R N -0.718 119.696 120.500 -0.143 0.000 2.083 31 R HA -0.067 4.273 4.340 0.000 0.000 0.237 31 R C 1.507 177.530 176.300 -0.461 0.000 1.137 31 R CA 2.464 58.361 56.100 -0.338 0.000 0.951 31 R CB -0.321 29.720 30.300 -0.433 0.000 0.851 31 R HN 0.659 nan 8.270 nan 0.000 0.434 32 H N -2.109 116.952 119.070 -0.015 0.000 3.058 32 H HA 0.345 4.901 4.556 0.000 0.000 0.258 32 H C 0.100 175.419 175.328 -0.014 0.000 1.015 32 H CA 0.619 56.659 56.048 -0.014 0.000 1.210 32 H CB 0.569 30.324 29.762 -0.011 0.000 1.481 32 H HN 0.291 nan 8.280 nan 0.000 0.492 33 S N -0.358 115.388 115.700 0.076 0.000 2.697 33 S HA 0.739 5.209 4.470 0.000 0.000 0.289 33 S C 0.179 174.784 174.600 0.007 0.000 1.149 33 S CA -0.216 58.007 58.200 0.038 0.000 0.850 33 S CB 3.477 66.700 63.200 0.039 0.000 1.151 33 S HN 0.522 nan 8.310 nan 0.000 0.491 34 G N 0.371 109.172 108.800 0.002 0.000 2.357 34 G HA2 0.139 4.099 3.960 0.000 0.000 0.643 34 G HA3 0.139 4.099 3.960 0.000 0.000 0.643 34 G C -0.447 174.447 174.900 -0.010 0.000 1.358 34 G CA -0.148 44.946 45.100 -0.009 0.000 0.986 34 G HN 0.579 nan 8.290 nan 0.000 0.620 35 D N -1.277 119.117 120.400 -0.011 0.000 2.158 35 D HA -0.061 4.579 4.640 0.000 0.000 0.197 35 D C 1.681 177.972 176.300 -0.016 0.000 0.995 35 D CA 2.566 56.560 54.000 -0.010 0.000 0.846 35 D CB -0.045 40.750 40.800 -0.008 0.000 0.941 35 D HN 1.077 nan 8.370 nan 0.000 0.456 36 V N -2.126 117.772 119.914 -0.026 0.000 2.914 36 V HA 0.652 4.772 4.120 0.000 0.000 0.314 36 V C -0.119 175.947 176.094 -0.047 0.000 1.084 36 V CA -0.912 61.366 62.300 -0.037 0.000 0.963 36 V CB 1.932 33.725 31.823 -0.050 0.000 1.025 36 V HN 0.041 nan 8.190 nan 0.000 0.432 37 T N 0.196 114.719 114.554 -0.051 0.000 2.929 37 T HA 0.821 5.171 4.350 0.000 0.000 0.284 37 T C -0.533 174.115 174.700 -0.087 0.000 1.014 37 T CA -0.726 61.334 62.100 -0.067 0.000 1.051 37 T CB 1.714 70.547 68.868 -0.058 0.000 1.028 37 T HN 1.653 nan 8.240 nan 0.000 0.485 38 V N 1.018 120.869 119.914 -0.105 0.000 2.924 38 V HA 0.470 4.590 4.120 0.000 0.000 0.300 38 V C -2.010 174.014 176.094 -0.116 0.000 1.227 38 V CA -0.815 61.419 62.300 -0.110 0.000 0.954 38 V CB 2.247 33.993 31.823 -0.128 0.000 1.055 38 V HN 1.121 nan 8.190 nan 0.000 0.429 39 D N 5.269 125.609 120.400 -0.100 0.000 2.454 39 D HA 0.293 4.933 4.640 0.000 0.000 0.225 39 D C 1.232 177.493 176.300 -0.065 0.000 1.081 39 D CA -0.278 53.666 54.000 -0.093 0.000 0.864 39 D CB 1.305 42.054 40.800 -0.084 0.000 1.040 39 D HN 0.669 nan 8.370 nan 0.000 0.517 40 I N 1.452 121.987 120.570 -0.059 0.000 2.916 40 I HA -0.095 4.075 4.170 0.000 0.000 0.267 40 I C 1.434 177.531 176.117 -0.032 0.000 1.263 40 I CA 1.151 62.426 61.300 -0.041 0.000 1.471 40 I CB -0.429 37.553 38.000 -0.030 0.000 1.089 40 I HN 0.283 nan 8.210 nan 0.000 0.468 41 T N -1.815 112.719 114.554 -0.033 0.000 3.148 41 T HA 0.052 4.402 4.350 0.000 0.000 0.253 41 T C 0.736 175.422 174.700 -0.024 0.000 1.134 41 T CA -0.082 62.002 62.100 -0.026 0.000 1.051 41 T CB -0.509 68.347 68.868 -0.021 0.000 0.959 41 T HN 0.395 nan 8.240 nan 0.000 0.525 42 N N 1.362 120.047 118.700 -0.026 0.000 2.479 42 N HA 0.274 5.015 4.740 0.000 0.000 0.261 42 N C 1.046 176.548 175.510 -0.013 0.000 0.979 42 N CA -0.820 52.218 53.050 -0.020 0.000 0.930 42 N CB 1.520 39.993 38.487 -0.022 0.000 1.172 42 N HN 0.446 nan 8.380 nan 0.000 0.499 43 I N 0.057 120.624 120.570 -0.006 0.000 2.361 43 I HA -0.097 4.073 4.170 0.000 0.000 0.251 43 I C 0.659 176.786 176.117 0.015 0.000 1.133 43 I CA 1.204 62.508 61.300 0.008 0.000 1.413 43 I CB 0.128 38.133 38.000 0.008 0.000 1.073 43 I HN 0.195 nan 8.210 nan 0.000 0.424 44 D N 1.094 121.498 120.400 0.007 0.000 2.144 44 D HA -0.170 4.470 4.640 0.000 0.000 0.199 44 D C 2.352 178.654 176.300 0.003 0.000 0.984 44 D CA 1.622 55.627 54.000 0.009 0.000 0.834 44 D CB -0.026 40.776 40.800 0.004 0.000 0.955 44 D HN 0.439 nan 8.370 nan 0.000 0.465 45 S N 0.125 115.818 115.700 -0.011 0.000 2.348 45 S HA -0.116 4.354 4.470 0.000 0.000 0.221 45 S C 2.185 176.760 174.600 -0.042 0.000 1.033 45 S CA 0.696 58.879 58.200 -0.030 0.000 1.010 45 S CB -0.268 62.906 63.200 -0.043 0.000 0.891 45 S HN 0.168 nan 8.310 nan 0.000 0.442 46 I N 1.254 121.805 120.570 -0.032 0.000 2.208 46 I HA -0.231 3.939 4.170 0.000 0.000 0.245 46 I C 2.609 178.744 176.117 0.030 0.000 1.097 46 I CA 1.454 62.729 61.300 -0.042 0.000 1.363 46 I CB -0.340 37.681 38.000 0.035 0.000 1.051 46 I HN 0.281 nan 8.210 nan 0.000 0.413 47 K N 0.519 120.970 120.400 0.085 0.000 2.097 47 K HA -0.129 4.191 4.320 0.000 0.000 0.206 47 K C 1.352 178.012 176.600 0.099 0.000 1.049 47 K CA 0.885 57.253 56.287 0.136 0.000 0.933 47 K CB -0.058 32.493 32.500 0.086 0.000 0.717 47 K HN 0.223 nan 8.250 nan 0.000 0.442 51 E N 1.023 121.314 120.200 0.151 0.000 2.058 51 E HA -0.248 4.102 4.350 0.000 0.000 0.194 51 E C 1.605 178.241 176.600 0.060 0.000 0.997 51 E CA 2.026 58.479 56.400 0.088 0.000 0.801 51 E CB -0.044 29.692 29.700 0.060 0.000 0.746 51 E HN 0.519 nan 8.360 nan 0.000 0.450 52 Q N -0.043 119.781 119.800 0.039 0.000 2.079 52 Q HA -0.126 4.214 4.340 0.000 0.000 0.200 52 Q C 2.328 178.345 176.000 0.028 0.000 0.974 52 Q CA 1.171 56.987 55.803 0.021 0.000 0.840 52 Q CB 0.075 28.814 28.738 0.001 0.000 0.898 52 Q HN 0.145 nan 8.270 nan 0.000 0.430 53 V N -0.185 119.752 119.914 0.039 0.000 2.358 53 V HA -0.104 4.016 4.120 0.000 0.000 0.246 53 V C 1.234 177.363 176.094 0.058 0.000 1.047 53 V CA 1.510 63.837 62.300 0.045 0.000 1.035 53 V CB -0.888 30.966 31.823 0.053 0.000 0.658 53 V HN 0.700 nan 8.190 nan 0.000 0.452 54 G N 0.020 108.867 108.800 0.078 0.000 2.593 54 G HA2 -0.214 3.746 3.960 0.000 0.000 0.237 54 G HA3 -0.214 3.746 3.960 0.000 0.000 0.237 54 G C -0.279 174.658 174.900 0.061 0.000 1.312 54 G CA -0.275 44.861 45.100 0.060 0.000 0.896 54 G HN 0.279 nan 8.290 nan 0.000 0.574 55 K N 0.562 120.981 120.400 0.031 0.000 2.276 55 K HA 0.535 4.855 4.320 0.000 0.000 0.283 55 K C 0.664 177.269 176.600 0.008 0.000 1.044 55 K CA 0.288 56.583 56.287 0.012 0.000 0.944 55 K CB 1.331 33.830 32.500 -0.003 0.000 1.012 55 K HN 1.368 nan 8.250 nan 0.000 0.472 56 V N -1.212 118.698 119.914 -0.007 0.000 3.158 56 V HA 0.389 4.509 4.120 0.000 0.000 0.311 56 V C 0.290 176.346 176.094 -0.062 0.000 1.181 56 V CA -0.706 61.582 62.300 -0.020 0.000 1.054 56 V CB 2.035 33.859 31.823 0.002 0.000 1.085 56 V HN 0.648 nan 8.190 nan 0.000 0.446 57 D N 0.821 121.178 120.400 -0.071 0.000 2.355 57 D HA 0.442 5.082 4.640 0.000 0.000 0.206 57 D C 0.584 176.790 176.300 -0.158 0.000 1.010 57 D CA 1.459 55.396 54.000 -0.105 0.000 0.875 57 D CB 1.402 42.151 40.800 -0.085 0.000 0.966 57 D HN 0.956 nan 8.370 nan 0.000 0.512 58 A N 0.658 123.388 122.820 -0.149 0.000 2.547 58 A HA 0.629 4.949 4.320 0.000 0.000 0.297 58 A C -1.332 176.185 177.584 -0.110 0.000 1.056 58 A CA -0.560 51.373 52.037 -0.173 0.000 0.688 58 A CB 1.478 20.374 19.000 -0.174 0.000 1.282 58 A HN 0.005 nan 8.150 nan 0.000 0.400 59 I N 1.604 122.103 120.570 -0.118 0.000 2.465 59 I HA 0.566 4.736 4.170 0.000 0.000 0.291 59 I C -0.892 175.314 176.117 0.149 0.000 1.014 59 I CA -0.925 60.405 61.300 0.050 0.000 1.093 59 I CB 2.138 40.230 38.000 0.154 0.000 1.267 59 I HN 0.344 nan 8.210 nan 0.000 0.431 60 V N 4.371 124.380 119.914 0.159 0.000 2.588 60 V HA 0.425 4.545 4.120 0.000 0.000 0.304 60 V C -0.371 175.835 176.094 0.186 0.000 1.042 60 V CA -0.555 61.868 62.300 0.205 0.000 0.877 60 V CB 2.022 33.949 31.823 0.173 0.000 0.996 60 V HN 0.739 nan 8.190 nan 0.000 0.425 61 S N 3.587 119.431 115.700 0.240 0.000 2.566 61 S HA 0.708 5.178 4.470 0.000 0.000 0.324 61 S C 0.178 174.900 174.600 0.203 0.000 1.081 61 S CA 0.121 58.427 58.200 0.176 0.000 1.105 61 S CB 1.257 64.555 63.200 0.164 0.000 0.981 61 S HN 1.112 nan 8.310 nan 0.000 0.464 62 A N 4.218 127.087 122.820 0.082 0.000 2.965 62 A HA 0.578 4.898 4.320 0.000 0.000 0.304 62 A C 0.409 178.019 177.584 0.042 0.000 1.214 62 A CA -0.405 51.656 52.037 0.039 0.000 0.977 62 A CB -0.110 18.787 19.000 -0.173 0.000 1.127 62 A HN 0.696 nan 8.150 nan 0.000 0.572 63 T N -1.046 113.548 114.554 0.067 0.000 2.838 63 T HA 0.733 5.083 4.350 0.000 0.000 0.292 63 T C -0.427 174.306 174.700 0.054 0.000 1.113 63 T CA 0.356 62.483 62.100 0.045 0.000 1.008 63 T CB 1.759 70.640 68.868 0.022 0.000 1.259 63 T HN 1.880 nan 8.240 nan 0.000 0.520 64 G N 1.525 110.350 108.800 0.041 0.000 2.931 64 G HA2 0.273 4.233 3.960 0.000 0.000 0.675 64 G HA3 0.273 4.233 3.960 0.000 0.000 0.675 64 G C -0.886 174.043 174.900 0.050 0.000 1.339 64 G CA -0.363 44.761 45.100 0.039 0.000 0.866 64 G HN 0.794 nan 8.290 nan 0.000 0.616 65 S N -0.103 115.623 115.700 0.042 0.000 2.549 65 S HA 0.956 5.426 4.470 0.000 0.000 0.297 65 S C 0.400 175.033 174.600 0.055 0.000 1.115 65 S CA 0.031 58.266 58.200 0.058 0.000 1.059 65 S CB 1.907 65.135 63.200 0.048 0.000 1.046 65 S HN 2.004 nan 8.310 nan 0.000 0.506 66 A N 1.535 124.407 122.820 0.087 0.000 2.414 66 A HA 0.720 5.040 4.320 0.000 0.000 0.306 66 A C -0.111 177.523 177.584 0.084 0.000 1.054 66 A CA -0.715 51.348 52.037 0.043 0.000 0.724 66 A CB 0.858 19.847 19.000 -0.018 0.000 1.267 66 A HN 0.597 nan 8.150 nan 0.000 0.418 67 T N 2.076 116.642 114.554 0.020 0.000 2.902 67 T HA 0.328 4.678 4.350 0.000 0.000 0.301 67 T C -0.784 173.916 174.700 -0.001 0.000 1.012 67 T CA 1.268 63.395 62.100 0.045 0.000 1.151 67 T CB -0.609 68.263 68.868 0.007 0.000 0.946 67 T HN 0.285 nan 8.240 nan 0.000 0.542 68 F N 2.752 122.688 119.950 -0.024 0.000 2.388 68 F HA 0.523 5.050 4.527 0.000 0.000 0.358 68 F C 0.652 176.461 175.800 0.015 0.000 1.122 68 F CA -0.384 57.605 58.000 -0.018 0.000 1.056 68 F CB 1.525 40.485 39.000 -0.067 0.000 1.155 68 F HN 0.463 nan 8.300 nan 0.000 0.461 69 S N 5.194 120.960 115.700 0.110 0.000 2.537 69 S HA 0.621 5.091 4.470 0.000 0.000 0.270 69 S C -3.090 171.544 174.600 0.057 0.000 1.142 69 S CA -1.667 56.587 58.200 0.090 0.000 0.870 69 S CB 1.757 64.985 63.200 0.046 0.000 1.112 69 S HN 0.144 nan 8.310 nan 0.000 0.466 70 P HA 0.081 nan 4.420 nan 0.000 0.264 70 P C 1.008 178.314 177.300 0.009 0.000 1.183 70 P CA -0.267 62.850 63.100 0.029 0.000 0.763 70 P CB 0.364 32.077 31.700 0.022 0.000 0.807 71 L N 4.458 125.680 121.223 -0.002 0.000 2.013 71 L HA -0.211 4.129 4.340 0.000 0.000 0.212 71 L C 1.976 178.843 176.870 -0.005 0.000 1.073 71 L CA 2.830 57.664 54.840 -0.009 0.000 0.753 71 L CB -1.651 40.401 42.059 -0.012 0.000 0.890 71 L HN 0.489 nan 8.230 nan 0.000 0.432 72 T N -2.805 111.748 114.554 -0.002 0.000 3.163 72 T HA -0.080 4.270 4.350 0.000 0.000 0.260 72 T C 1.081 175.782 174.700 0.001 0.000 1.156 72 T CA 0.942 63.041 62.100 -0.002 0.000 1.072 72 T CB -0.550 68.317 68.868 -0.002 0.000 0.937 72 T HN 0.769 nan 8.240 nan 0.000 0.528 73 E N 0.075 120.277 120.200 0.004 0.000 2.660 73 E HA 0.250 4.600 4.350 0.000 0.000 0.216 73 E C -0.007 176.596 176.600 0.006 0.000 0.986 73 E CA -0.651 55.752 56.400 0.006 0.000 1.037 73 E CB 0.012 29.718 29.700 0.010 0.000 1.041 73 E HN 0.331 nan 8.360 nan 0.000 0.480 74 L N 3.479 124.702 121.223 0.001 0.000 2.407 74 L HA 0.178 4.518 4.340 0.000 0.000 0.282 74 L C 0.011 176.878 176.870 -0.006 0.000 1.110 74 L CA 0.284 55.122 54.840 -0.005 0.000 0.863 74 L CB 0.620 42.670 42.059 -0.015 0.000 1.207 74 L HN 0.163 nan 8.230 nan 0.000 0.454 75 T N 2.401 116.953 114.554 -0.003 0.000 2.881 75 T HA 0.491 4.841 4.350 0.000 0.000 0.278 75 T C -1.803 172.893 174.700 -0.007 0.000 0.982 75 T CA -1.742 60.355 62.100 -0.004 0.000 0.989 75 T CB 1.099 69.967 68.868 -0.001 0.000 1.058 75 T HN 0.393 nan 8.240 nan 0.000 0.529 76 P HA -0.044 nan 4.420 nan 0.000 0.218 76 P C 1.078 178.373 177.300 -0.008 0.000 1.148 76 P CA 0.986 64.081 63.100 -0.009 0.000 0.822 76 P CB 0.057 31.752 31.700 -0.008 0.000 0.784 77 E N -0.257 119.940 120.200 -0.005 0.000 2.072 77 E HA -0.121 4.229 4.350 0.000 0.000 0.191 77 E C 1.876 178.475 176.600 -0.002 0.000 0.985 77 E CA 1.132 57.531 56.400 -0.003 0.000 0.801 77 E CB -0.480 29.220 29.700 -0.001 0.000 0.750 77 E HN 0.267 nan 8.360 nan 0.000 0.452 78 K N 0.425 120.824 120.400 -0.001 0.000 2.057 78 K HA -0.074 4.246 4.320 0.000 0.000 0.206 78 K C 2.043 178.639 176.600 -0.006 0.000 1.050 78 K CA 1.050 57.337 56.287 0.001 0.000 0.935 78 K CB -0.202 32.301 32.500 0.005 0.000 0.715 78 K HN 0.124 nan 8.250 nan 0.000 0.439 79 N N 0.758 119.450 118.700 -0.013 0.000 2.205 79 N HA -0.160 4.580 4.740 0.000 0.000 0.186 79 N C 1.710 177.208 175.510 -0.020 0.000 1.015 79 N CA 0.754 53.791 53.050 -0.022 0.000 0.862 79 N CB 0.031 38.504 38.487 -0.024 0.000 0.986 79 N HN 0.160 nan 8.380 nan 0.000 0.429 80 A N 0.866 123.678 122.820 -0.014 0.000 2.019 80 A HA -0.107 4.213 4.320 0.000 0.000 0.219 80 A C 2.323 179.900 177.584 -0.012 0.000 1.164 80 A CA 1.473 53.502 52.037 -0.014 0.000 0.644 80 A CB -0.760 18.233 19.000 -0.011 0.000 0.805 80 A HN 0.344 nan 8.150 nan 0.000 0.449 81 V N -1.641 118.269 119.914 -0.007 0.000 2.427 81 V HA -0.162 3.958 4.120 0.000 0.000 0.248 81 V C 2.098 178.189 176.094 -0.005 0.000 1.051 81 V CA 2.966 65.265 62.300 -0.002 0.000 1.048 81 V CB -1.428 30.400 31.823 0.008 0.000 0.666 81 V HN 0.466 nan 8.190 nan 0.000 0.456 82 T N 1.076 115.623 114.554 -0.011 0.000 2.737 82 T HA -0.033 4.317 4.350 0.000 0.000 0.265 82 T C 1.865 176.552 174.700 -0.022 0.000 1.038 82 T CA 2.210 64.300 62.100 -0.017 0.000 1.144 82 T CB -0.427 68.419 68.868 -0.036 0.000 0.866 82 T HN 0.505 nan 8.240 nan 0.000 0.434 83 I N 1.964 122.519 120.570 -0.026 0.000 2.264 83 I HA -0.207 3.963 4.170 0.000 0.000 0.248 83 I C 2.708 178.805 176.117 -0.034 0.000 1.111 83 I CA 1.515 62.796 61.300 -0.031 0.000 1.382 83 I CB -0.328 37.655 38.000 -0.029 0.000 1.060 83 I HN 0.337 nan 8.210 nan 0.000 0.418 84 S N -1.831 113.854 115.700 -0.026 0.000 2.470 84 S HA -0.033 4.437 4.470 0.000 0.000 0.225 84 S C 1.757 176.342 174.600 -0.026 0.000 1.006 84 S CA 0.871 59.055 58.200 -0.026 0.000 0.934 84 S CB 0.218 63.406 63.200 -0.019 0.000 0.778 84 S HN 0.405 nan 8.310 nan 0.000 0.517 85 S N 1.572 117.261 115.700 -0.019 0.000 3.049 85 S HA 0.267 4.737 4.470 0.000 0.000 0.182 85 S C 1.679 176.274 174.600 -0.009 0.000 0.725 85 S CA 0.357 58.550 58.200 -0.012 0.000 0.811 85 S CB -0.332 62.869 63.200 0.001 0.000 0.801 85 S HN 0.436 nan 8.310 nan 0.000 0.627 86 K N 0.629 121.029 120.400 0.001 0.000 2.211 86 K HA 0.090 4.410 4.320 0.000 0.000 0.203 86 K C 2.029 178.625 176.600 -0.007 0.000 1.050 86 K CA 1.180 57.474 56.287 0.010 0.000 0.945 86 K CB -0.229 32.287 32.500 0.026 0.000 0.732 86 K HN 0.448 nan 8.250 nan 0.000 0.451 87 L N -1.042 120.165 121.223 -0.026 0.000 2.194 87 L HA 0.183 4.523 4.340 0.000 0.000 0.197 87 L C 2.259 179.076 176.870 -0.088 0.000 1.106 87 L CA 1.241 56.051 54.840 -0.050 0.000 0.785 87 L CB -0.612 41.419 42.059 -0.047 0.000 0.960 87 L HN 0.297 nan 8.230 nan 0.000 0.465 88 G N -0.973 107.778 108.800 -0.082 0.000 2.408 88 G HA2 -0.156 3.804 3.960 0.000 0.000 0.217 88 G HA3 -0.156 3.804 3.960 0.000 0.000 0.217 88 G C 1.411 176.253 174.900 -0.097 0.000 1.150 88 G CA 0.589 45.627 45.100 -0.103 0.000 0.776 88 G HN 0.571 nan 8.290 nan 0.000 0.542 89 G N 0.262 109.025 108.800 -0.062 0.000 2.421 89 G HA2 -0.178 3.782 3.960 0.000 0.000 0.216 89 G HA3 -0.178 3.782 3.960 0.000 0.000 0.216 89 G C 1.783 176.657 174.900 -0.044 0.000 1.171 89 G CA 1.002 46.076 45.100 -0.044 0.000 0.775 89 G HN 0.480 nan 8.290 nan 0.000 0.543 90 Q N -0.225 119.548 119.800 -0.044 0.000 2.050 90 Q HA -0.007 4.333 4.340 0.000 0.000 0.202 90 Q C 2.673 178.607 176.000 -0.110 0.000 0.980 90 Q CA 1.008 56.790 55.803 -0.035 0.000 0.840 90 Q CB -0.194 28.541 28.738 -0.006 0.000 0.898 90 Q HN 0.523 nan 8.270 nan 0.000 0.424 91 I N 1.226 121.666 120.570 -0.216 0.000 2.286 91 I HA -0.257 3.913 4.170 0.000 0.000 0.248 91 I C 1.652 177.573 176.117 -0.327 0.000 1.115 91 I CA 0.689 61.719 61.300 -0.450 0.000 1.392 91 I CB -0.291 37.268 38.000 -0.735 0.000 1.065 91 I HN 0.188 nan 8.210 nan 0.000 0.418 92 N N 0.892 119.481 118.700 -0.184 0.000 2.244 92 N HA -0.096 4.644 4.740 0.000 0.000 0.183 92 N C 1.901 177.410 175.510 -0.003 0.000 1.016 92 N CA 1.045 54.039 53.050 -0.092 0.000 0.866 92 N CB -0.329 38.127 38.487 -0.052 0.000 0.980 92 N HN 0.324 nan 8.380 nan 0.000 0.430 93 L N -0.114 121.127 121.223 0.029 0.000 2.079 93 L HA -0.150 4.190 4.340 0.000 0.000 0.210 93 L C 2.050 178.992 176.870 0.120 0.000 1.081 93 L CA 0.820 55.771 54.840 0.185 0.000 0.752 93 L CB -0.403 41.760 42.059 0.174 0.000 0.896 93 L HN 0.008 nan 8.230 nan 0.000 0.433 94 V N -0.088 119.722 119.914 -0.174 0.000 2.283 94 V HA -0.240 3.880 4.120 0.000 0.000 0.243 94 V C 2.351 178.301 176.094 -0.239 0.000 1.039 94 V CA 1.450 63.408 62.300 -0.570 0.000 1.016 94 V CB -0.369 31.148 31.823 -0.509 0.000 0.650 94 V HN 0.322 nan 8.190 nan 0.000 0.449 95 L N -0.532 120.621 121.223 -0.116 0.000 2.127 95 L HA -0.182 4.158 4.340 0.000 0.000 0.211 95 L C 2.108 178.965 176.870 -0.022 0.000 1.089 95 L CA 1.534 56.349 54.840 -0.041 0.000 0.757 95 L CB -0.479 41.550 42.059 -0.049 0.000 0.899 95 L HN 0.326 nan 8.230 nan 0.000 0.434 96 L N -1.310 119.911 121.223 -0.003 0.000 2.640 96 L HA 0.174 4.514 4.340 0.000 0.000 0.230 96 L C 1.992 178.726 176.870 -0.225 0.000 1.123 96 L CA 0.260 55.099 54.840 -0.001 0.000 0.900 96 L CB 0.003 42.136 42.059 0.124 0.000 1.146 96 L HN 0.152 nan 8.230 nan 0.000 0.484 97 G N -0.740 107.900 108.800 -0.267 0.000 3.044 97 G HA2 0.102 4.062 3.960 0.000 0.000 0.223 97 G HA3 0.102 4.062 3.960 0.000 0.000 0.223 97 G C 1.375 176.218 174.900 -0.095 0.000 1.123 97 G CA -0.146 44.566 45.100 -0.647 0.000 0.765 97 G HN 0.157 nan 8.290 nan 0.000 0.546 98 I N 1.202 121.858 120.570 0.142 0.000 2.264 98 I HA -0.157 4.013 4.170 0.000 0.000 0.248 98 I C 1.708 177.827 176.117 0.002 0.000 1.111 98 I CA 1.121 62.536 61.300 0.193 0.000 1.382 98 I CB 0.104 38.199 38.000 0.157 0.000 1.060 98 I HN -0.013 nan 8.210 nan 0.000 0.418 99 D N -0.131 120.231 120.400 -0.063 0.000 2.363 99 D HA -0.028 4.612 4.640 0.000 0.000 0.220 99 D C 1.970 178.215 176.300 -0.092 0.000 0.994 99 D CA 0.651 54.612 54.000 -0.065 0.000 0.890 99 D CB 0.150 40.919 40.800 -0.052 0.000 0.906 99 D HN 0.183 nan 8.370 nan 0.000 0.530 100 S N -0.287 115.316 115.700 -0.163 0.000 2.575 100 S HA 0.164 4.634 4.470 0.000 0.000 0.215 100 S C 0.897 175.439 174.600 -0.097 0.000 0.966 100 S CA -0.185 57.942 58.200 -0.122 0.000 0.911 100 S CB 0.728 63.832 63.200 -0.161 0.000 0.780 100 S HN 0.182 nan 8.310 nan 0.000 0.514 101 L N 2.755 123.896 121.223 -0.137 0.000 2.292 101 L HA 0.329 4.669 4.340 0.000 0.000 0.284 101 L C 0.021 176.830 176.870 -0.102 0.000 1.065 101 L CA -0.773 53.970 54.840 -0.162 0.000 0.806 101 L CB 0.604 42.495 42.059 -0.279 0.000 1.175 101 L HN 0.106 nan 8.230 nan 0.000 0.431 102 N N 1.681 120.329 118.700 -0.086 0.000 2.381 102 N HA -0.021 4.720 4.740 0.000 0.000 0.241 102 N C -0.572 174.900 175.510 -0.063 0.000 1.279 102 N CA -0.262 52.752 53.050 -0.060 0.000 0.896 102 N CB 0.322 38.780 38.487 -0.049 0.000 1.118 102 N HN 0.445 nan 8.380 nan 0.000 0.438 103 D N 1.207 121.581 120.400 -0.042 0.000 2.571 103 D HA -0.062 4.578 4.640 0.000 0.000 0.231 103 D C 0.586 176.861 176.300 -0.042 0.000 1.133 103 D CA 0.918 54.897 54.000 -0.036 0.000 0.862 103 D CB 0.205 40.991 40.800 -0.023 0.000 1.179 103 D HN 0.416 nan 8.370 nan 0.000 0.474 104 K N -0.702 119.673 120.400 -0.042 0.000 3.407 104 K HA -0.145 4.175 4.320 0.000 0.000 0.312 104 K C 0.887 177.447 176.600 -0.066 0.000 1.302 104 K CA 0.858 57.121 56.287 -0.041 0.000 0.931 104 K CB -1.546 30.939 32.500 -0.026 0.000 1.257 104 K HN 0.588 nan 8.250 nan 0.000 0.454 105 G N 0.725 109.467 108.800 -0.097 0.000 2.653 105 G HA2 0.451 4.411 3.960 0.000 0.000 0.265 105 G HA3 0.451 4.411 3.960 0.000 0.000 0.265 105 G C -0.066 174.730 174.900 -0.173 0.000 1.237 105 G CA 0.213 45.223 45.100 -0.149 0.000 0.946 105 G HN 0.345 nan 8.290 nan 0.000 0.522 106 S N -1.757 113.801 115.700 -0.236 0.000 2.588 106 S HA 0.746 5.216 4.470 0.000 0.000 0.275 106 S C -1.335 173.081 174.600 -0.307 0.000 1.130 106 S CA -0.874 57.212 58.200 -0.190 0.000 0.855 106 S CB 1.772 64.919 63.200 -0.088 0.000 1.116 106 S HN 0.354 nan 8.310 nan 0.000 0.472 107 F N 0.647 120.607 119.950 0.016 0.000 2.480 107 F HA 0.678 5.205 4.527 0.000 0.000 0.329 107 F C 0.417 176.246 175.800 0.048 0.000 1.091 107 F CA -0.323 57.705 58.000 0.048 0.000 0.972 107 F CB 2.633 41.672 39.000 0.065 0.000 1.150 107 F HN 0.622 nan 8.300 nan 0.000 0.467 108 T N 4.453 119.176 114.554 0.282 0.000 2.881 108 T HA 0.654 5.004 4.350 0.000 0.000 0.291 108 T C -0.607 174.230 174.700 0.229 0.000 0.990 108 T CA -0.591 61.625 62.100 0.193 0.000 0.976 108 T CB 0.896 69.872 68.868 0.181 0.000 0.970 108 T HN 0.301 nan 8.240 nan 0.000 0.438 109 L N 1.758 123.070 121.223 0.149 0.000 2.303 109 L HA 0.704 5.044 4.340 0.000 0.000 0.266 109 L C 0.296 177.245 176.870 0.131 0.000 1.011 109 L CA -1.093 53.844 54.840 0.162 0.000 0.818 109 L CB 1.862 43.994 42.059 0.123 0.000 1.326 109 L HN 0.485 nan 8.230 nan 0.000 0.435 110 T N -0.146 114.516 114.554 0.181 0.000 2.867 110 T HA 0.515 4.865 4.350 0.000 0.000 0.282 110 T C 0.377 175.153 174.700 0.128 0.000 1.000 110 T CA -0.423 61.791 62.100 0.190 0.000 1.042 110 T CB 1.796 70.828 68.868 0.273 0.000 0.973 110 T HN 0.895 nan 8.240 nan 0.000 0.465 111 T N -0.038 114.588 114.554 0.119 0.000 1.559 111 T HA 0.847 5.197 4.350 0.000 0.000 0.177 111 T C 0.474 175.262 174.700 0.148 0.000 0.688 111 T CA -0.018 62.151 62.100 0.115 0.000 1.094 111 T CB 0.517 69.442 68.868 0.095 0.000 3.358 111 T HN 1.124 nan 8.240 nan 0.000 0.413 112 G N 0.081 108.990 108.800 0.181 0.000 2.337 112 G HA2 0.376 4.336 3.960 0.000 0.000 0.310 112 G HA3 0.376 4.336 3.960 0.000 0.000 0.310 112 G C -0.953 174.078 174.900 0.219 0.000 1.534 112 G CA -0.512 44.717 45.100 0.214 0.000 0.982 112 G HN 0.886 nan 8.290 nan 0.000 0.672 117 D N 2.680 123.115 120.400 0.057 0.000 2.468 117 D HA 0.249 4.889 4.640 0.000 0.000 0.272 117 D C -2.516 173.921 176.300 0.228 0.000 1.221 117 D CA -1.615 52.453 54.000 0.113 0.000 0.860 117 D CB 1.214 42.065 40.800 0.085 0.000 1.190 117 D HN -0.069 nan 8.370 nan 0.000 0.509 118 P HA 0.294 nan 4.420 nan 0.000 0.272 118 P C 0.018 177.398 177.300 0.134 0.000 1.223 118 P CA -0.348 62.819 63.100 0.112 0.000 0.784 118 P CB 1.097 32.832 31.700 0.059 0.000 0.923 119 I N -1.806 118.794 120.570 0.050 0.000 2.828 119 I HA 0.457 4.627 4.170 0.000 0.000 0.302 119 I C -0.248 175.855 176.117 -0.024 0.000 1.101 119 I CA -1.652 59.642 61.300 -0.010 0.000 1.031 119 I CB 1.869 39.730 38.000 -0.231 0.000 1.231 119 I HN -0.061 nan 8.210 nan 0.000 0.427 120 V N 4.937 124.841 119.914 -0.017 0.000 2.644 120 V HA -0.001 4.119 4.120 0.000 0.000 0.305 120 V C 0.806 176.929 176.094 0.047 0.000 1.053 120 V CA 0.874 63.172 62.300 -0.003 0.000 1.186 120 V CB 0.020 31.832 31.823 -0.019 0.000 0.895 120 V HN 1.063 nan 8.190 nan 0.000 0.490 121 Q N 2.172 122.000 119.800 0.047 0.000 2.371 121 Q HA -0.177 4.163 4.340 0.000 0.000 0.169 121 Q C 1.340 177.278 176.000 -0.103 0.000 0.577 121 Q CA 1.017 56.876 55.803 0.094 0.000 1.340 121 Q CB -1.722 27.229 28.738 0.356 0.000 1.201 121 Q HN 1.031 nan 8.270 nan 0.000 0.984 122 G N -0.274 108.442 108.800 -0.139 0.000 3.088 122 G HA2 0.385 4.345 3.960 0.000 0.000 0.217 122 G HA3 0.385 4.345 3.960 0.000 0.000 0.217 122 G C 1.220 175.978 174.900 -0.236 0.000 1.159 122 G CA 0.705 45.626 45.100 -0.297 0.000 0.760 122 G HN 0.413 nan 8.290 nan 0.000 0.550 123 A N 0.708 123.433 122.820 -0.158 0.000 1.940 123 A HA -0.046 4.274 4.320 0.000 0.000 0.219 123 A C 2.552 180.062 177.584 -0.123 0.000 1.176 123 A CA 2.253 54.227 52.037 -0.105 0.000 0.631 123 A CB -0.545 18.413 19.000 -0.069 0.000 0.814 123 A HN 0.380 nan 8.150 nan 0.000 0.446 124 S N -0.752 114.842 115.700 -0.177 0.000 2.357 124 S HA 0.045 4.515 4.470 0.000 0.000 0.221 124 S C 2.245 176.744 174.600 -0.168 0.000 1.031 124 S CA 1.347 59.453 58.200 -0.157 0.000 0.982 124 S CB -0.480 62.622 63.200 -0.162 0.000 0.853 124 S HN 0.808 nan 8.310 nan 0.000 0.458 125 A N 1.877 124.528 122.820 -0.282 0.000 1.908 125 A HA 0.282 4.602 4.320 0.000 0.000 0.218 125 A C 1.463 178.995 177.584 -0.087 0.000 1.181 125 A CA 1.432 53.350 52.037 -0.199 0.000 0.627 125 A CB -1.414 17.403 19.000 -0.306 0.000 0.818 125 A HN 0.748 nan 8.150 nan 0.000 0.445 129 N N 1.538 120.254 118.700 0.027 0.000 2.120 129 N HA -0.079 4.661 4.740 0.000 0.000 0.188 129 N C 1.813 177.354 175.510 0.052 0.000 1.024 129 N CA 1.980 55.061 53.050 0.052 0.000 0.852 129 N CB -0.692 37.838 38.487 0.071 0.000 1.003 129 N HN 0.561 nan 8.380 nan 0.000 0.424 130 G N 0.645 109.470 108.800 0.041 0.000 2.446 130 G HA2 -0.193 3.767 3.960 0.000 0.000 0.217 130 G HA3 -0.193 3.767 3.960 0.000 0.000 0.217 130 G C 1.672 176.598 174.900 0.042 0.000 1.168 130 G CA 1.376 46.500 45.100 0.039 0.000 0.771 130 G HN 0.464 nan 8.290 nan 0.000 0.551 131 A N 0.102 122.943 122.820 0.034 0.000 1.865 131 A HA 0.013 4.333 4.320 0.000 0.000 0.217 131 A C 2.631 180.260 177.584 0.075 0.000 1.191 131 A CA 2.139 54.200 52.037 0.040 0.000 0.623 131 A CB -0.814 18.190 19.000 0.007 0.000 0.826 131 A HN 0.303 nan 8.150 nan 0.000 0.444 132 V N -0.169 119.781 119.914 0.060 0.000 2.358 132 V HA -0.219 3.901 4.120 0.000 0.000 0.246 132 V C 2.732 178.895 176.094 0.115 0.000 1.047 132 V CA 2.404 64.759 62.300 0.091 0.000 1.035 132 V CB -1.378 30.480 31.823 0.057 0.000 0.658 132 V HN 0.630 nan 8.190 nan 0.000 0.452 133 T N 0.714 115.311 114.554 0.071 0.000 2.652 133 T HA -0.210 4.140 4.350 0.000 0.000 0.267 133 T C 2.090 176.809 174.700 0.032 0.000 1.039 133 T CA 1.879 64.003 62.100 0.041 0.000 1.153 133 T CB -0.506 68.383 68.868 0.034 0.000 0.863 133 T HN 0.574 nan 8.240 nan 0.000 0.428 134 A N 1.077 123.926 122.820 0.048 0.000 1.902 134 A HA -0.007 4.313 4.320 0.000 0.000 0.217 134 A C 2.046 179.650 177.584 0.034 0.000 1.181 134 A CA 1.464 53.520 52.037 0.032 0.000 0.623 134 A CB -1.048 17.976 19.000 0.040 0.000 0.818 134 A HN 0.479 nan 8.150 nan 0.000 0.443 135 F N 1.250 121.179 119.950 -0.035 0.000 2.091 135 F HA -0.176 4.351 4.527 0.000 0.000 0.299 135 F C 2.439 178.206 175.800 -0.054 0.000 1.103 135 F CA 1.491 59.464 58.000 -0.045 0.000 1.228 135 F CB -0.462 38.508 39.000 -0.051 0.000 0.984 135 F HN 0.240 nan 8.300 nan 0.000 0.477 136 A N 0.109 122.872 122.820 -0.096 0.000 1.930 136 A HA -0.187 4.133 4.320 0.000 0.000 0.217 136 A C 2.337 179.797 177.584 -0.207 0.000 1.175 136 A CA 1.656 53.582 52.037 -0.185 0.000 0.627 136 A CB -0.832 18.150 19.000 -0.030 0.000 0.815 136 A HN 0.482 nan 8.150 nan 0.000 0.443 137 K N -0.491 119.822 120.400 -0.143 0.000 2.026 137 K HA -0.136 4.184 4.320 0.000 0.000 0.208 137 K C 2.361 178.870 176.600 -0.151 0.000 1.048 137 K CA 1.622 57.834 56.287 -0.125 0.000 0.929 137 K CB -0.214 32.236 32.500 -0.083 0.000 0.713 137 K HN 0.416 nan 8.250 nan 0.000 0.439 138 S N -0.245 115.343 115.700 -0.187 0.000 2.357 138 S HA -0.050 4.420 4.470 0.000 0.000 0.221 138 S C 1.927 176.367 174.600 -0.267 0.000 1.031 138 S CA 1.080 59.164 58.200 -0.193 0.000 0.982 138 S CB -0.243 62.855 63.200 -0.171 0.000 0.853 138 S HN 0.476 nan 8.310 nan 0.000 0.458 139 A N 1.468 124.004 122.820 -0.473 0.000 1.978 139 A HA 0.093 4.413 4.320 0.000 0.000 0.220 139 A C 2.378 179.811 177.584 -0.252 0.000 1.170 139 A CA 1.870 53.615 52.037 -0.488 0.000 0.636 139 A CB -1.280 17.187 19.000 -0.888 0.000 0.810 139 A HN 0.700 nan 8.150 nan 0.000 0.448 140 A N 0.814 123.513 122.820 -0.202 0.000 1.958 140 A HA -0.204 4.116 4.320 0.000 0.000 0.221 140 A C 2.084 179.619 177.584 -0.082 0.000 1.178 140 A CA 1.748 53.720 52.037 -0.109 0.000 0.642 140 A CB -0.912 18.029 19.000 -0.098 0.000 0.816 140 A HN 1.159 nan 8.150 nan 0.000 0.453 141 I N -3.519 116.996 120.570 -0.092 0.000 3.001 141 I HA 0.067 4.237 4.170 0.000 0.000 0.268 141 I C 0.642 176.726 176.117 -0.055 0.000 1.267 141 I CA 0.558 61.819 61.300 -0.065 0.000 1.472 141 I CB -0.101 37.862 38.000 -0.060 0.000 1.089 141 I HN 0.255 nan 8.210 nan 0.000 0.468 145 R N 0.199 120.697 120.500 -0.004 0.000 3.627 145 R HA -0.013 4.327 4.340 0.000 0.000 0.281 145 R C 0.965 177.257 176.300 -0.013 0.000 1.140 145 R CA 1.162 57.256 56.100 -0.010 0.000 0.761 145 R CB -2.351 27.942 30.300 -0.013 0.000 1.181 145 R HN 1.313 nan 8.270 nan 0.000 0.472 146 G N -0.186 108.608 108.800 -0.010 0.000 2.153 146 G HA2 -0.332 3.628 3.960 0.000 0.000 0.252 146 G HA3 -0.332 3.628 3.960 0.000 0.000 0.252 146 G C 0.352 175.243 174.900 -0.015 0.000 0.994 146 G CA 0.324 45.417 45.100 -0.011 0.000 0.698 146 G HN 0.455 nan 8.290 nan 0.000 0.521 147 I N 0.509 121.073 120.570 -0.011 0.000 2.634 147 I HA 0.265 4.436 4.170 0.000 0.000 0.284 147 I C 1.182 177.306 176.117 0.011 0.000 1.124 147 I CA -0.035 61.257 61.300 -0.014 0.000 1.417 147 I CB 0.521 38.522 38.000 0.002 0.000 1.396 147 I HN 0.124 nan 8.210 nan 0.000 0.571 148 R N 6.025 126.528 120.500 0.005 0.000 2.668 148 R HA 0.770 5.110 4.340 0.000 0.000 0.279 148 R C -0.863 175.489 176.300 0.086 0.000 0.976 148 R CA -0.910 55.205 56.100 0.026 0.000 0.978 148 R CB 2.383 32.688 30.300 0.007 0.000 1.133 148 R HN 0.547 nan 8.270 nan 0.000 0.484 149 I N 1.385 121.996 120.570 0.068 0.000 2.610 149 I HA 0.368 4.538 4.170 0.000 0.000 0.289 149 I C -1.597 174.519 176.117 -0.001 0.000 1.163 149 I CA -0.543 60.818 61.300 0.103 0.000 1.044 149 I CB 1.589 39.665 38.000 0.125 0.000 1.251 149 I HN 0.625 nan 8.210 nan 0.000 0.424 150 N N 3.882 122.577 118.700 -0.008 0.000 2.509 150 N HA 0.600 5.340 4.740 0.000 0.000 0.280 150 N C -1.217 174.232 175.510 -0.103 0.000 1.306 150 N CA -0.461 52.508 53.050 -0.136 0.000 0.782 150 N CB 2.337 40.685 38.487 -0.231 0.000 1.493 150 N HN 0.617 nan 8.380 nan 0.000 0.498 151 T N -2.743 111.699 114.554 -0.186 0.000 2.924 151 T HA 0.698 5.048 4.350 0.000 0.000 0.291 151 T C -0.583 174.008 174.700 -0.182 0.000 1.045 151 T CA -0.649 61.374 62.100 -0.128 0.000 1.015 151 T CB 1.292 70.124 68.868 -0.059 0.000 1.103 151 T HN 0.108 nan 8.240 nan 0.000 0.496 152 V N 1.690 121.489 119.914 -0.191 0.000 2.487 152 V HA 0.657 4.777 4.120 0.000 0.000 0.298 152 V C -0.024 176.045 176.094 -0.041 0.000 1.028 152 V CA -0.771 61.402 62.300 -0.210 0.000 0.860 152 V CB 1.755 33.162 31.823 -0.693 0.000 0.991 152 V HN 1.065 nan 8.190 nan 0.000 0.427 153 S N 6.894 122.604 115.700 0.017 0.000 2.528 153 S HA 0.558 5.029 4.470 0.000 0.000 0.303 153 S C -2.630 172.117 174.600 0.244 0.000 1.123 153 S CA -1.391 56.898 58.200 0.148 0.000 1.138 153 S CB 0.877 64.187 63.200 0.183 0.000 0.984 153 S HN 0.540 nan 8.310 nan 0.000 0.474 154 P HA 0.256 nan 4.420 nan 0.000 0.282 154 P C -0.331 177.150 177.300 0.302 0.000 1.249 154 P CA -0.533 62.719 63.100 0.253 0.000 0.806 154 P CB 0.553 32.370 31.700 0.195 0.000 0.984 155 N N 0.189 119.069 118.700 0.299 0.000 2.317 155 N HA 0.150 4.890 4.740 0.000 0.000 0.245 155 N C -0.338 175.164 175.510 -0.014 0.000 1.294 155 N CA -0.706 52.438 53.050 0.156 0.000 0.924 155 N CB 0.433 39.033 38.487 0.189 0.000 1.186 155 N HN 0.152 nan 8.380 nan 0.000 0.495 156 V N 2.412 122.189 119.914 -0.228 0.000 2.720 156 V HA 0.002 4.122 4.120 0.000 0.000 0.307 156 V C -0.133 175.908 176.094 -0.088 0.000 1.071 156 V CA 0.286 62.384 62.300 -0.338 0.000 1.199 156 V CB -0.262 31.090 31.823 -0.785 0.000 0.900 156 V HN 0.363 nan 8.190 nan 0.000 0.494 157 L N 6.497 127.701 121.223 -0.030 0.000 2.349 157 L HA 0.349 4.689 4.340 0.000 0.000 0.275 157 L C 1.477 178.382 176.870 0.058 0.000 1.115 157 L CA -0.202 54.648 54.840 0.017 0.000 0.820 157 L CB 0.691 42.765 42.059 0.026 0.000 1.135 157 L HN 0.737 nan 8.230 nan 0.000 0.445 158 E N 1.364 121.574 120.200 0.016 0.000 2.114 158 E HA -0.257 4.093 4.350 0.000 0.000 0.199 158 E C 1.213 177.879 176.600 0.110 0.000 1.008 158 E CA 1.698 58.116 56.400 0.029 0.000 0.810 158 E CB 0.158 29.843 29.700 -0.024 0.000 0.739 158 E HN 0.619 nan 8.360 nan 0.000 0.456 159 E N -0.322 119.920 120.200 0.070 0.000 2.472 159 E HA -0.028 4.322 4.350 0.000 0.000 0.200 159 E C 1.037 177.680 176.600 0.072 0.000 1.046 159 E CA 0.444 56.881 56.400 0.063 0.000 0.871 159 E CB 0.302 30.022 29.700 0.035 0.000 0.806 159 E HN -0.019 nan 8.360 nan 0.000 0.533 160 S N -1.016 114.743 115.700 0.098 0.000 2.666 160 S HA 0.058 4.528 4.470 0.000 0.000 0.239 160 S C 0.793 175.475 174.600 0.136 0.000 1.031 160 S CA -0.730 57.516 58.200 0.076 0.000 1.015 160 S CB -0.054 63.164 63.200 0.029 0.000 0.981 160 S HN 0.448 nan 8.310 nan 0.000 0.547 161 W N 3.714 125.002 121.300 -0.020 0.000 2.342 161 W HA -0.229 4.432 4.660 0.000 0.000 0.297 161 W C 1.214 177.751 176.519 0.030 0.000 1.213 161 W CA 2.066 59.413 57.345 0.004 0.000 1.251 161 W CB -0.081 29.387 29.460 0.012 0.000 1.136 161 W HN 0.415 nan 8.180 nan 0.000 0.526 162 D N 0.951 121.382 120.400 0.052 0.000 2.116 162 D HA -0.323 4.317 4.640 0.000 0.000 0.193 162 D C 1.902 178.142 176.300 -0.101 0.000 0.998 162 D CA 2.423 56.397 54.000 -0.043 0.000 0.836 162 D CB -1.203 39.610 40.800 0.021 0.000 0.951 162 D HN 0.328 nan 8.370 nan 0.000 0.449 163 K N -0.394 119.968 120.400 -0.064 0.000 2.186 163 K HA 0.009 4.329 4.320 0.000 0.000 0.202 163 K C 1.673 178.238 176.600 -0.059 0.000 1.052 163 K CA 0.321 56.573 56.287 -0.059 0.000 0.965 163 K CB -0.070 32.399 32.500 -0.053 0.000 0.746 163 K HN 0.100 nan 8.250 nan 0.000 0.457 164 L N 2.124 123.294 121.223 -0.088 0.000 2.513 164 L HA 0.142 4.482 4.340 0.000 0.000 0.222 164 L C 2.325 179.160 176.870 -0.059 0.000 1.096 164 L CA 1.018 55.857 54.840 -0.002 0.000 0.857 164 L CB -0.344 41.734 42.059 0.032 0.000 1.026 164 L HN 0.304 nan 8.230 nan 0.000 0.469 165 E N 0.650 120.501 120.200 -0.582 0.000 2.114 165 E HA -0.248 4.103 4.350 0.000 0.000 0.199 165 E C -0.737 175.653 176.600 -0.351 0.000 1.008 165 E CA 1.692 57.485 56.400 -1.011 0.000 0.810 165 E CB -0.489 28.340 29.700 -1.452 0.000 0.739 165 E HN 0.296 nan 8.360 nan 0.000 0.456 166 P HA -0.116 nan 4.420 nan 0.000 0.222 166 P C 0.467 177.595 177.300 -0.287 0.000 1.147 166 P CA 1.138 64.114 63.100 -0.207 0.000 0.790 166 P CB -0.118 31.441 31.700 -0.236 0.000 0.780 167 F N -3.070 116.773 119.950 -0.178 0.000 2.615 167 F HA 0.160 4.687 4.527 0.000 0.000 0.297 167 F C 1.029 176.531 175.800 -0.496 0.000 1.124 167 F CA 0.653 58.468 58.000 -0.309 0.000 1.451 167 F CB -0.172 38.606 39.000 -0.369 0.000 1.103 167 F HN -0.211 nan 8.300 nan 0.000 0.569 168 F N 0.148 120.079 119.950 -0.031 0.000 2.749 168 F HA 0.224 4.752 4.527 0.000 0.000 0.380 168 F C 0.125 176.113 175.800 0.313 0.000 1.365 168 F CA -0.874 57.071 58.000 -0.092 0.000 1.186 168 F CB -0.107 38.742 39.000 -0.252 0.000 1.080 168 F HN -0.243 nan 8.300 nan 0.000 0.513 169 E N 0.309 120.715 120.200 0.343 0.000 2.415 169 E HA 0.324 4.674 4.350 0.000 0.000 0.263 169 E C 1.228 178.095 176.600 0.446 0.000 0.995 169 E CA 0.974 57.568 56.400 0.324 0.000 0.915 169 E CB 0.616 30.402 29.700 0.144 0.000 0.951 169 E HN 0.634 nan 8.360 nan 0.000 0.449 170 G N 3.183 112.239 108.800 0.428 0.000 2.199 170 G HA2 -0.322 3.638 3.960 0.000 0.000 0.254 170 G HA3 -0.322 3.638 3.960 0.000 0.000 0.254 170 G C 0.109 175.169 174.900 0.266 0.000 0.982 170 G CA -0.276 44.996 45.100 0.287 0.000 0.632 170 G HN 0.487 nan 8.290 nan 0.000 0.529 171 F N -0.391 119.748 119.950 0.315 0.000 2.490 171 F HA 0.534 5.061 4.527 0.000 0.000 0.336 171 F C 0.724 176.529 175.800 0.007 0.000 1.178 171 F CA -0.220 57.918 58.000 0.231 0.000 1.301 171 F CB 0.787 40.025 39.000 0.396 0.000 1.175 171 F HN 0.098 nan 8.300 nan 0.000 0.593 172 L N 5.978 127.227 121.223 0.043 0.000 2.324 172 L HA 0.493 4.833 4.340 0.000 0.000 0.274 172 L C -2.351 174.387 176.870 -0.220 0.000 1.012 172 L CA -2.278 52.456 54.840 -0.177 0.000 0.859 172 L CB 0.427 42.425 42.059 -0.100 0.000 1.224 172 L HN 0.199 nan 8.230 nan 0.000 0.429 173 P HA 0.244 nan 4.420 nan 0.000 0.273 173 P C -0.962 176.233 177.300 -0.174 0.000 1.250 173 P CA -0.222 62.686 63.100 -0.320 0.000 0.793 173 P CB 1.157 32.572 31.700 -0.476 0.000 1.011 174 V N -3.770 116.099 119.914 -0.076 0.000 2.769 174 V HA 0.580 4.700 4.120 0.000 0.000 0.312 174 V C -2.727 173.358 176.094 -0.015 0.000 1.061 174 V CA -3.179 59.105 62.300 -0.027 0.000 0.931 174 V CB 1.341 33.182 31.823 0.030 0.000 1.010 174 V HN 0.338 nan 8.190 nan 0.000 0.433 175 P HA 0.196 nan 4.420 nan 0.000 0.268 175 P C 0.762 178.077 177.300 0.024 0.000 1.204 175 P CA 0.425 63.527 63.100 0.003 0.000 0.768 175 P CB 1.248 32.948 31.700 -0.000 0.000 0.842 176 A N 4.109 126.944 122.820 0.026 0.000 1.978 176 A HA -0.172 4.148 4.320 0.000 0.000 0.220 176 A C 2.148 179.755 177.584 0.039 0.000 1.170 176 A CA 2.128 54.186 52.037 0.036 0.000 0.636 176 A CB -1.398 17.615 19.000 0.021 0.000 0.810 176 A HN 0.563 nan 8.150 nan 0.000 0.448 177 A N -0.555 122.281 122.820 0.027 0.000 2.014 177 A HA -0.089 4.231 4.320 0.000 0.000 0.218 177 A C 2.091 179.698 177.584 0.038 0.000 1.163 177 A CA 1.721 53.774 52.037 0.027 0.000 0.652 177 A CB -0.350 18.659 19.000 0.014 0.000 0.808 177 A HN 0.546 nan 8.150 nan 0.000 0.449 178 K N -0.131 120.290 120.400 0.036 0.000 2.057 178 K HA -0.061 4.259 4.320 0.000 0.000 0.206 178 K C 1.746 178.385 176.600 0.064 0.000 1.050 178 K CA 1.460 57.768 56.287 0.035 0.000 0.935 178 K CB -0.168 32.346 32.500 0.023 0.000 0.715 178 K HN 0.255 nan 8.250 nan 0.000 0.439 179 V N 1.312 121.284 119.914 0.097 0.000 2.358 179 V HA -0.200 3.920 4.120 0.000 0.000 0.246 179 V C 2.407 178.665 176.094 0.274 0.000 1.047 179 V CA 1.859 64.260 62.300 0.169 0.000 1.035 179 V CB -0.662 31.283 31.823 0.202 0.000 0.658 179 V HN 0.439 nan 8.190 nan 0.000 0.452 180 A N -0.033 122.910 122.820 0.206 0.000 1.978 180 A HA -0.254 4.066 4.320 0.000 0.000 0.220 180 A C 2.371 180.093 177.584 0.230 0.000 1.170 180 A CA 1.815 53.980 52.037 0.214 0.000 0.636 180 A CB -0.533 18.506 19.000 0.066 0.000 0.810 180 A HN 0.514 nan 8.150 nan 0.000 0.448 181 R N -0.688 119.892 120.500 0.134 0.000 2.091 181 R HA -0.137 4.203 4.340 0.000 0.000 0.238 181 R C 2.453 178.782 176.300 0.049 0.000 1.136 181 R CA 1.271 57.417 56.100 0.076 0.000 0.959 181 R CB -0.473 29.839 30.300 0.020 0.000 0.856 181 R HN 0.534 nan 8.270 nan 0.000 0.437 182 A N 0.448 123.284 122.820 0.028 0.000 1.972 182 A HA -0.134 4.186 4.320 0.000 0.000 0.219 182 A C 1.868 179.411 177.584 -0.067 0.000 1.169 182 A CA 1.079 53.044 52.037 -0.119 0.000 0.635 182 A CB -0.527 18.403 19.000 -0.116 0.000 0.810 182 A HN 0.197 nan 8.150 nan 0.000 0.446 183 F N -0.086 119.899 119.950 0.057 0.000 2.102 183 F HA -0.135 4.392 4.527 0.000 0.000 0.298 183 F C 2.402 178.259 175.800 0.094 0.000 1.105 183 F CA 1.802 59.856 58.000 0.090 0.000 1.239 183 F CB -0.258 38.791 39.000 0.082 0.000 0.991 183 F HN 0.368 nan 8.300 nan 0.000 0.474 184 E N 0.812 121.191 120.200 0.297 0.000 2.077 184 E HA -0.288 4.062 4.350 0.000 0.000 0.193 184 E C 2.313 179.060 176.600 0.245 0.000 0.989 184 E CA 1.371 57.961 56.400 0.318 0.000 0.800 184 E CB -0.150 29.694 29.700 0.240 0.000 0.746 184 E HN 0.336 nan 8.360 nan 0.000 0.452 185 K N 0.288 120.729 120.400 0.069 0.000 2.044 185 K HA -0.188 4.132 4.320 0.000 0.000 0.210 185 K C 2.350 178.962 176.600 0.019 0.000 1.049 185 K CA 1.699 57.957 56.287 -0.049 0.000 0.927 185 K CB -0.313 31.988 32.500 -0.332 0.000 0.713 185 K HN 0.006 nan 8.250 nan 0.000 0.443 186 S N -0.195 115.552 115.700 0.077 0.000 2.356 186 S HA -0.110 4.360 4.470 0.000 0.000 0.223 186 S C 1.896 176.540 174.600 0.073 0.000 1.032 186 S CA 1.434 59.752 58.200 0.196 0.000 1.005 186 S CB -0.162 63.160 63.200 0.203 0.000 0.867 186 S HN 0.249 nan 8.310 nan 0.000 0.449 187 V N 0.250 120.170 119.914 0.010 0.000 2.323 187 V HA -0.005 4.115 4.120 0.000 0.000 0.244 187 V C 1.778 177.650 176.094 -0.370 0.000 1.041 187 V CA 1.659 63.818 62.300 -0.234 0.000 1.025 187 V CB -0.628 30.957 31.823 -0.396 0.000 0.656 187 V HN 0.529 nan 8.190 nan 0.000 0.451 188 F N 0.090 120.062 119.950 0.037 0.000 2.731 188 F HA 0.420 4.947 4.527 0.000 0.000 0.298 188 F C 1.675 177.483 175.800 0.014 0.000 1.106 188 F CA 0.135 58.148 58.000 0.020 0.000 1.329 188 F CB -0.580 38.428 39.000 0.013 0.000 1.100 188 F HN 0.152 nan 8.300 nan 0.000 0.592 189 G N -0.304 108.585 108.800 0.149 0.000 2.516 189 G HA2 0.425 4.385 3.960 0.000 0.000 0.276 189 G HA3 0.425 4.385 3.960 0.000 0.000 0.276 189 G C 0.372 175.315 174.900 0.072 0.000 1.390 189 G CA 0.139 45.297 45.100 0.096 0.000 1.050 189 G HN 0.226 nan 8.290 nan 0.000 0.519 190 A N -1.328 121.532 122.820 0.066 0.000 2.630 190 A HA 0.412 4.732 4.320 0.000 0.000 0.287 190 A C 0.624 178.237 177.584 0.049 0.000 1.040 190 A CA -0.139 51.926 52.037 0.047 0.000 0.971 190 A CB 0.188 19.209 19.000 0.036 0.000 1.241 190 A HN 0.538 nan 8.150 nan 0.000 0.558 191 Q N -0.500 119.347 119.800 0.079 0.000 2.212 191 Q HA 0.631 4.971 4.340 0.000 0.000 0.238 191 Q C -0.383 175.639 176.000 0.037 0.000 0.955 191 Q CA -0.226 55.621 55.803 0.072 0.000 0.906 191 Q CB 1.471 30.293 28.738 0.140 0.000 1.215 191 Q HN 0.217 nan 8.270 nan 0.000 0.478 192 T N -1.739 112.810 114.554 -0.008 0.000 2.868 192 T HA 0.498 4.848 4.350 0.000 0.000 0.306 192 T C 0.022 174.671 174.700 -0.084 0.000 1.224 192 T CA 0.379 62.455 62.100 -0.040 0.000 1.012 192 T CB 1.217 70.071 68.868 -0.022 0.000 1.221 192 T HN 0.855 nan 8.240 nan 0.000 0.499 193 G N 2.344 111.080 108.800 -0.107 0.000 2.203 193 G HA2 -0.163 3.797 3.960 0.000 0.000 0.263 193 G HA3 -0.163 3.797 3.960 0.000 0.000 0.263 193 G C -0.110 174.688 174.900 -0.170 0.000 1.012 193 G CA 0.469 45.493 45.100 -0.126 0.000 0.749 193 G HN 0.700 nan 8.290 nan 0.000 0.512 194 E N -0.023 120.014 120.200 -0.272 0.000 2.248 194 E HA 0.546 4.896 4.350 0.000 0.000 0.272 194 E C -0.082 176.230 176.600 -0.481 0.000 1.008 194 E CA -0.279 55.873 56.400 -0.412 0.000 0.856 194 E CB 1.710 31.005 29.700 -0.676 0.000 1.120 194 E HN 0.220 nan 8.360 nan 0.000 0.397 195 S N 2.395 117.874 115.700 -0.368 0.000 2.520 195 S HA 0.313 4.783 4.470 0.000 0.000 0.324 195 S C -1.248 173.207 174.600 -0.242 0.000 1.069 195 S CA -0.631 57.405 58.200 -0.274 0.000 1.121 195 S CB -0.129 63.000 63.200 -0.118 0.000 0.971 195 S HN 0.259 nan 8.310 nan 0.000 0.463 196 Y N 3.764 123.990 120.300 -0.124 0.000 2.504 196 Y HA 0.329 4.879 4.550 0.000 0.000 0.351 196 Y C 0.782 176.553 175.900 -0.215 0.000 0.988 196 Y CA -0.736 57.271 58.100 -0.154 0.000 1.239 196 Y CB 0.319 38.686 38.460 -0.156 0.000 1.128 196 Y HN 0.581 nan 8.280 nan 0.000 0.525 197 Q N 2.036 121.742 119.800 -0.157 0.000 2.288 197 Q HA 0.445 4.785 4.340 0.000 0.000 0.258 197 Q C -0.653 175.099 176.000 -0.414 0.000 0.957 197 Q CA -0.337 55.135 55.803 -0.553 0.000 0.919 197 Q CB 1.165 29.346 28.738 -0.928 0.000 1.185 197 Q HN 0.451 nan 8.270 nan 0.000 0.408 198 V N 4.435 124.158 119.914 -0.319 0.000 2.260 198 V HA 0.294 4.414 4.120 0.000 0.000 0.263 198 V C -0.761 175.405 176.094 0.120 0.000 1.036 198 V CA -0.676 61.579 62.300 -0.074 0.000 0.874 198 V CB -0.793 31.045 31.823 0.024 0.000 1.116 198 V HN 0.720 nan 8.190 nan 0.000 0.454 199 Y N 0.000 120.330 120.300 0.050 0.000 2.660 199 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 199 Y CA 0.000 58.134 58.100 0.057 0.000 1.940 199 Y CB 0.000 38.499 38.460 0.066 0.000 1.050 199 Y HN 0.000 nan 8.280 nan 0.000 0.758