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 2ab0_1_B DATA FIRST_RESID 2 DATA SEQUENCE SASALVCLAP GSEETEAVTT IDLLVRGGIK VTTASVASDG NLAITCSRGV DATA SEQUENCE KLLADAPLVE VADGEYDVIV LPGGIKGAEC FRDSTLLVET VKQFHRSGRI DATA SEQUENCE VAAICAAPAT VLVPHDIFPI GNMTGFPTLK DKIPAEQWLD KRVVWDARVK DATA SEQUENCE LLTSQGPGTA IDFGLKIIDL LVGREKAHEV ASQLVMAAGI YNYYE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.591 174.600 -0.014 0.000 1.055 2 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 2 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 3 A N 1.198 124.013 122.820 -0.008 0.000 2.322 3 A HA 0.805 5.125 4.320 0.000 0.000 0.269 3 A C -0.160 177.439 177.584 0.025 0.000 1.094 3 A CA 0.058 52.097 52.037 0.003 0.000 0.807 3 A CB 0.584 19.580 19.000 -0.006 0.000 1.047 3 A HN 0.834 nan 8.150 nan 0.000 0.487 4 S N -0.735 115.003 115.700 0.064 0.000 2.546 4 S HA 0.779 5.249 4.470 0.000 0.000 0.274 4 S C -0.667 174.077 174.600 0.240 0.000 1.121 4 S CA 0.017 58.303 58.200 0.143 0.000 0.887 4 S CB 1.939 65.213 63.200 0.123 0.000 1.094 4 S HN 1.605 nan 8.310 nan 0.000 0.474 5 A N 1.490 124.459 122.820 0.248 0.000 2.393 5 A HA 0.804 5.124 4.320 0.000 0.000 0.306 5 A C -1.545 176.028 177.584 -0.018 0.000 1.050 5 A CA -0.583 51.536 52.037 0.137 0.000 0.724 5 A CB 1.086 20.100 19.000 0.024 0.000 1.248 5 A HN 0.675 nan 8.150 nan 0.000 0.424 6 L N 3.332 124.407 121.223 -0.246 0.000 2.264 6 L HA 0.595 4.935 4.340 0.000 0.000 0.287 6 L C -0.985 175.705 176.870 -0.299 0.000 1.039 6 L CA -0.152 54.368 54.840 -0.534 0.000 0.829 6 L CB 1.193 42.760 42.059 -0.821 0.000 1.211 6 L HN 0.394 nan 8.230 nan 0.000 0.427 7 V N 5.021 124.818 119.914 -0.195 0.000 2.350 7 V HA 0.314 4.434 4.120 0.000 0.000 0.276 7 V C 0.057 176.090 176.094 -0.102 0.000 1.028 7 V CA -0.563 61.670 62.300 -0.111 0.000 0.860 7 V CB 1.011 32.812 31.823 -0.037 0.000 0.990 7 V HN 0.835 nan 8.190 nan 0.000 0.453 8 C N 6.510 125.733 119.300 -0.128 0.000 2.466 8 C HA 0.691 5.151 4.460 0.000 0.000 0.379 8 C C 0.167 175.260 174.990 0.172 0.000 1.251 8 C CA -0.634 58.318 59.018 -0.110 0.000 2.263 8 C CB -0.017 27.434 27.740 -0.481 0.000 2.511 8 C HN 0.722 nan 8.230 nan 0.000 0.573 9 L N 2.424 123.791 121.223 0.240 0.000 2.422 9 L HA 0.824 5.164 4.340 0.000 0.000 0.264 9 L C -0.043 176.980 176.870 0.255 0.000 0.984 9 L CA -0.202 54.788 54.840 0.249 0.000 0.819 9 L CB 1.613 43.736 42.059 0.107 0.000 1.330 9 L HN 0.805 nan 8.230 nan 0.000 0.410 10 A N 2.511 125.378 122.820 0.079 0.000 2.566 10 A HA 0.910 5.230 4.320 0.000 0.000 0.292 10 A C -2.876 174.661 177.584 -0.079 0.000 1.112 10 A CA -1.665 50.359 52.037 -0.021 0.000 0.707 10 A CB 1.760 20.636 19.000 -0.207 0.000 1.302 10 A HN 0.382 nan 8.150 nan 0.000 0.409 11 P HA 0.280 nan 4.420 nan 0.000 0.261 11 P C 0.967 178.203 177.300 -0.106 0.000 1.183 11 P CA 2.275 65.337 63.100 -0.064 0.000 0.761 11 P CB 0.480 32.153 31.700 -0.045 0.000 0.785 12 G N 1.837 110.581 108.800 -0.094 0.000 2.176 12 G HA2 -0.245 3.715 3.960 0.000 0.000 0.253 12 G HA3 -0.245 3.715 3.960 0.000 0.000 0.253 12 G C 0.451 175.264 174.900 -0.145 0.000 0.979 12 G CA -0.060 44.972 45.100 -0.113 0.000 0.641 12 G HN 0.568 nan 8.290 nan 0.000 0.530 13 S N 0.613 116.222 115.700 -0.151 0.000 2.566 13 S HA 0.330 4.800 4.470 0.000 0.000 0.280 13 S C 0.477 175.023 174.600 -0.090 0.000 1.343 13 S CA -0.133 57.981 58.200 -0.143 0.000 1.036 13 S CB 1.239 64.388 63.200 -0.084 0.000 0.866 13 S HN 0.356 nan 8.310 nan 0.000 0.526 14 E N 2.583 122.732 120.200 -0.084 0.000 2.129 14 E HA 0.007 4.357 4.350 0.000 0.000 0.283 14 E C 1.217 177.797 176.600 -0.033 0.000 1.080 14 E CA -0.194 56.165 56.400 -0.069 0.000 0.867 14 E CB 0.535 30.182 29.700 -0.089 0.000 1.056 14 E HN 0.717 nan 8.360 nan 0.000 0.404 15 E N 2.993 123.176 120.200 -0.027 0.000 2.106 15 E HA -0.131 4.219 4.350 0.000 0.000 0.192 15 E C 1.154 177.756 176.600 0.003 0.000 0.984 15 E CA 1.041 57.436 56.400 -0.008 0.000 0.806 15 E CB -0.296 29.398 29.700 -0.011 0.000 0.750 15 E HN 0.301 nan 8.360 nan 0.000 0.458 16 T N 1.779 116.331 114.554 -0.002 0.000 2.746 16 T HA -0.136 4.214 4.350 0.000 0.000 0.267 16 T C 1.719 176.433 174.700 0.024 0.000 1.039 16 T CA 1.790 63.896 62.100 0.010 0.000 1.142 16 T CB -0.149 68.722 68.868 0.005 0.000 0.866 16 T HN 0.332 nan 8.240 nan 0.000 0.444 17 E N 1.058 121.266 120.200 0.014 0.000 2.051 17 E HA -0.080 4.270 4.350 0.000 0.000 0.192 17 E C 2.574 179.219 176.600 0.075 0.000 0.991 17 E CA 1.084 57.503 56.400 0.031 0.000 0.799 17 E CB -0.241 29.450 29.700 -0.015 0.000 0.748 17 E HN 0.469 nan 8.360 nan 0.000 0.449 18 A N 0.907 123.763 122.820 0.060 0.000 1.858 18 A HA -0.142 4.178 4.320 0.000 0.000 0.216 18 A C 2.526 180.149 177.584 0.065 0.000 1.190 18 A CA 1.331 53.414 52.037 0.076 0.000 0.617 18 A CB -0.722 18.315 19.000 0.061 0.000 0.827 18 A HN 0.123 nan 8.150 nan 0.000 0.443 19 V N -0.259 119.682 119.914 0.044 0.000 2.379 19 V HA -0.190 3.930 4.120 0.000 0.000 0.245 19 V C 2.729 178.846 176.094 0.038 0.000 1.044 19 V CA 2.354 64.674 62.300 0.034 0.000 1.036 19 V CB -1.213 30.623 31.823 0.022 0.000 0.664 19 V HN 0.609 nan 8.190 nan 0.000 0.453 20 T N -0.233 114.349 114.554 0.047 0.000 2.720 20 T HA -0.209 4.141 4.350 0.000 0.000 0.268 20 T C 1.965 176.701 174.700 0.060 0.000 1.037 20 T CA 2.176 64.306 62.100 0.051 0.000 1.144 20 T CB -0.396 68.509 68.868 0.062 0.000 0.864 20 T HN 0.550 nan 8.240 nan 0.000 0.444 21 T N 2.154 116.764 114.554 0.094 0.000 2.674 21 T HA 0.008 4.358 4.350 0.000 0.000 0.265 21 T C 2.006 176.723 174.700 0.028 0.000 1.039 21 T CA 1.036 63.188 62.100 0.088 0.000 1.150 21 T CB -0.469 68.507 68.868 0.179 0.000 0.864 21 T HN 0.316 nan 8.240 nan 0.000 0.427 22 I N 1.407 121.996 120.570 0.032 0.000 2.163 22 I HA -0.210 3.960 4.170 0.000 0.000 0.243 22 I C 2.608 178.727 176.117 0.003 0.000 1.085 22 I CA 1.416 62.723 61.300 0.012 0.000 1.347 22 I CB -0.398 37.613 38.000 0.018 0.000 1.044 22 I HN 0.196 nan 8.210 nan 0.000 0.408 23 D N 1.012 121.416 120.400 0.008 0.000 2.092 23 D HA -0.179 4.461 4.640 0.000 0.000 0.193 23 D C 2.099 178.393 176.300 -0.011 0.000 0.994 23 D CA 1.658 55.659 54.000 0.001 0.000 0.828 23 D CB -0.042 40.761 40.800 0.005 0.000 0.963 23 D HN 0.081 nan 8.370 nan 0.000 0.450 24 L N 0.502 121.718 121.223 -0.011 0.000 2.046 24 L HA -0.086 4.255 4.340 0.000 0.000 0.208 24 L C 2.630 179.472 176.870 -0.046 0.000 1.077 24 L CA 0.942 55.765 54.840 -0.030 0.000 0.747 24 L CB -0.721 41.321 42.059 -0.027 0.000 0.896 24 L HN 0.159 nan 8.230 nan 0.000 0.432 25 L N -1.834 119.361 121.223 -0.046 0.000 2.046 25 L HA -0.218 4.122 4.340 0.000 0.000 0.208 25 L C 2.454 179.301 176.870 -0.037 0.000 1.077 25 L CA 0.832 55.640 54.840 -0.054 0.000 0.747 25 L CB -0.738 41.290 42.059 -0.051 0.000 0.896 25 L HN 0.095 nan 8.230 nan 0.000 0.432 26 V N -0.055 119.845 119.914 -0.023 0.000 2.343 26 V HA -0.271 3.849 4.120 0.000 0.000 0.247 26 V C 2.609 178.689 176.094 -0.024 0.000 1.051 26 V CA 1.701 63.991 62.300 -0.016 0.000 1.036 26 V CB -0.638 31.180 31.823 -0.008 0.000 0.654 26 V HN 0.414 nan 8.190 nan 0.000 0.451 27 R N 0.324 120.807 120.500 -0.029 0.000 2.127 27 R HA -0.125 4.215 4.340 0.000 0.000 0.238 27 R C 2.258 178.531 176.300 -0.045 0.000 1.134 27 R CA 1.422 57.501 56.100 -0.036 0.000 0.975 27 R CB -0.720 29.556 30.300 -0.040 0.000 0.865 27 R HN 0.587 nan 8.270 nan 0.000 0.447 28 G N -0.744 108.024 108.800 -0.054 0.000 2.776 28 G HA2 0.078 4.038 3.960 0.000 0.000 0.209 28 G HA3 0.078 4.038 3.960 0.000 0.000 0.209 28 G C 0.859 175.730 174.900 -0.050 0.000 1.145 28 G CA 0.448 45.509 45.100 -0.064 0.000 0.791 28 G HN 0.486 nan 8.290 nan 0.000 0.530 29 G N -0.406 108.372 108.800 -0.035 0.000 2.136 29 G HA2 -0.269 3.691 3.960 0.000 0.000 0.242 29 G HA3 -0.269 3.691 3.960 0.000 0.000 0.242 29 G C 0.253 175.141 174.900 -0.020 0.000 0.989 29 G CA 0.157 45.242 45.100 -0.025 0.000 0.682 29 G HN 0.488 nan 8.290 nan 0.000 0.522 30 I N 0.558 121.116 120.570 -0.020 0.000 2.365 30 I HA 0.272 4.442 4.170 0.000 0.000 0.291 30 I C 0.868 176.992 176.117 0.011 0.000 1.004 30 I CA -0.607 60.689 61.300 -0.007 0.000 1.311 30 I CB 1.377 39.365 38.000 -0.019 0.000 1.401 30 I HN 0.048 nan 8.210 nan 0.000 0.491 31 K N 5.878 126.296 120.400 0.030 0.000 2.383 31 K HA 0.328 4.648 4.320 0.000 0.000 0.286 31 K C -1.101 175.549 176.600 0.084 0.000 1.051 31 K CA -0.260 56.057 56.287 0.050 0.000 0.974 31 K CB 0.626 33.157 32.500 0.053 0.000 0.968 31 K HN 0.401 nan 8.250 nan 0.000 0.475 32 V N 4.067 124.020 119.914 0.065 0.000 2.435 32 V HA 0.251 4.371 4.120 0.000 0.000 0.290 32 V C -0.242 175.895 176.094 0.071 0.000 1.030 32 V CA -0.688 61.647 62.300 0.058 0.000 0.881 32 V CB 1.846 33.681 31.823 0.021 0.000 0.983 32 V HN 0.814 nan 8.190 nan 0.000 0.445 33 T N 3.050 117.642 114.554 0.063 0.000 2.779 33 T HA 0.475 4.825 4.350 0.000 0.000 0.280 33 T C 0.104 174.774 174.700 -0.050 0.000 0.987 33 T CA -0.456 61.666 62.100 0.037 0.000 0.966 33 T CB 1.290 70.226 68.868 0.113 0.000 0.933 33 T HN 0.875 nan 8.240 nan 0.000 0.442 34 T N 0.465 115.007 114.554 -0.020 0.000 2.799 34 T HA 0.743 5.093 4.350 0.000 0.000 0.286 34 T C -0.192 174.491 174.700 -0.028 0.000 0.973 34 T CA -0.938 61.144 62.100 -0.029 0.000 1.035 34 T CB 1.241 70.109 68.868 0.000 0.000 0.932 34 T HN 0.646 nan 8.240 nan 0.000 0.469 35 A N 2.596 125.388 122.820 -0.047 0.000 2.318 35 A HA 0.687 5.007 4.320 0.000 0.000 0.317 35 A C 0.336 177.923 177.584 0.005 0.000 1.159 35 A CA -0.858 51.158 52.037 -0.034 0.000 0.799 35 A CB 1.254 20.206 19.000 -0.081 0.000 1.194 35 A HN 0.923 nan 8.150 nan 0.000 0.479 36 S N 1.704 117.419 115.700 0.025 0.000 2.505 36 S HA 0.305 4.775 4.470 0.000 0.000 0.276 36 S C 0.551 175.188 174.600 0.062 0.000 1.274 36 S CA -0.382 57.849 58.200 0.052 0.000 1.053 36 S CB 0.401 63.625 63.200 0.041 0.000 0.919 36 S HN 0.819 nan 8.310 nan 0.000 0.490 37 V N 4.790 124.776 119.914 0.119 0.000 3.542 37 V HA 0.310 4.430 4.120 0.000 0.000 0.296 37 V C 1.253 177.413 176.094 0.111 0.000 1.364 37 V CA 0.189 62.571 62.300 0.136 0.000 1.118 37 V CB -1.084 30.904 31.823 0.274 0.000 0.972 37 V HN 0.964 nan 8.190 nan 0.000 0.430 38 A N 1.230 124.096 122.820 0.076 0.000 2.567 38 A HA 0.183 4.503 4.320 0.000 0.000 0.240 38 A C 1.803 179.411 177.584 0.041 0.000 1.053 38 A CA 0.792 52.856 52.037 0.046 0.000 0.755 38 A CB 0.209 19.227 19.000 0.030 0.000 0.978 38 A HN 0.665 nan 8.150 nan 0.000 0.507 39 S N 1.288 117.008 115.700 0.035 0.000 2.419 39 S HA -0.179 4.291 4.470 0.000 0.000 0.233 39 S C 0.990 175.605 174.600 0.025 0.000 1.016 39 S CA 1.340 59.559 58.200 0.032 0.000 0.974 39 S CB -0.320 62.897 63.200 0.028 0.000 0.786 39 S HN 0.864 nan 8.310 nan 0.000 0.492 40 D N 0.183 120.596 120.400 0.021 0.000 2.339 40 D HA 0.250 4.890 4.640 0.000 0.000 0.217 40 D C 1.445 177.756 176.300 0.019 0.000 1.050 40 D CA 0.618 54.628 54.000 0.018 0.000 0.856 40 D CB -0.634 40.174 40.800 0.014 0.000 0.922 40 D HN 0.595 nan 8.370 nan 0.000 0.518 41 G N 0.605 109.418 108.800 0.023 0.000 2.176 41 G HA2 -0.343 3.617 3.960 0.000 0.000 0.253 41 G HA3 -0.343 3.617 3.960 0.000 0.000 0.253 41 G C 0.188 175.100 174.900 0.021 0.000 0.979 41 G CA 0.059 45.172 45.100 0.023 0.000 0.641 41 G HN 0.675 nan 8.290 nan 0.000 0.530 42 N N 0.507 119.219 118.700 0.019 0.000 2.412 42 N HA 0.308 5.048 4.740 0.000 0.000 0.254 42 N C 1.549 177.070 175.510 0.018 0.000 1.232 42 N CA 0.327 53.387 53.050 0.016 0.000 0.880 42 N CB 0.211 38.705 38.487 0.012 0.000 1.076 42 N HN 0.244 nan 8.380 nan 0.000 0.458 43 L N 1.472 122.705 121.223 0.017 0.000 2.554 43 L HA 0.280 4.620 4.340 0.000 0.000 0.225 43 L C 0.676 177.555 176.870 0.015 0.000 1.104 43 L CA -0.114 54.736 54.840 0.018 0.000 0.866 43 L CB -0.165 41.904 42.059 0.017 0.000 1.047 43 L HN 0.555 nan 8.230 nan 0.000 0.468 44 A N 1.668 124.495 122.820 0.011 0.000 2.650 44 A HA 0.444 4.764 4.320 0.000 0.000 0.320 44 A C -0.056 177.531 177.584 0.005 0.000 1.466 44 A CA -0.298 51.744 52.037 0.008 0.000 1.099 44 A CB -0.290 18.714 19.000 0.006 0.000 1.136 44 A HN 0.041 nan 8.150 nan 0.000 0.532 45 I N 2.417 122.990 120.570 0.006 0.000 2.331 45 I HA 0.198 4.368 4.170 0.000 0.000 0.292 45 I C 0.350 176.463 176.117 -0.006 0.000 0.998 45 I CA 0.161 61.462 61.300 0.001 0.000 1.267 45 I CB 1.148 39.153 38.000 0.008 0.000 1.386 45 I HN 0.389 nan 8.210 nan 0.000 0.476 46 T N 5.849 120.395 114.554 -0.013 0.000 2.728 46 T HA 0.263 4.613 4.350 0.000 0.000 0.296 46 T C 0.440 175.123 174.700 -0.028 0.000 0.940 46 T CA -0.235 61.855 62.100 -0.018 0.000 1.013 46 T CB 0.330 69.187 68.868 -0.018 0.000 0.912 46 T HN 0.580 nan 8.240 nan 0.000 0.484 47 C N 2.345 121.629 119.300 -0.028 0.000 2.480 47 C HA 0.220 4.680 4.460 0.000 0.000 0.344 47 C C 2.644 177.607 174.990 -0.046 0.000 1.380 47 C CA -0.294 58.701 59.018 -0.039 0.000 2.386 47 C CB 0.696 28.418 27.740 -0.029 0.000 2.210 47 C HN 1.061 nan 8.230 nan 0.000 0.640 48 S N 0.464 116.129 115.700 -0.058 0.000 2.399 48 S HA -0.138 4.332 4.470 0.000 0.000 0.231 48 S C 1.247 175.817 174.600 -0.051 0.000 1.022 48 S CA 1.346 59.508 58.200 -0.064 0.000 0.983 48 S CB -0.256 62.894 63.200 -0.083 0.000 0.803 48 S HN 0.739 nan 8.310 nan 0.000 0.480 49 R N 0.462 120.937 120.500 -0.041 0.000 2.546 49 R HA 0.444 4.784 4.340 0.000 0.000 0.320 49 R C 1.303 177.588 176.300 -0.024 0.000 1.021 49 R CA 0.404 56.485 56.100 -0.032 0.000 1.088 49 R CB 0.326 30.609 30.300 -0.029 0.000 1.278 49 R HN 0.547 nan 8.270 nan 0.000 0.557 50 G N -0.715 108.070 108.800 -0.025 0.000 2.176 50 G HA2 -0.260 3.700 3.960 0.000 0.000 0.232 50 G HA3 -0.260 3.700 3.960 0.000 0.000 0.232 50 G C 0.077 174.968 174.900 -0.015 0.000 0.986 50 G CA 0.014 45.103 45.100 -0.019 0.000 0.643 50 G HN 0.149 nan 8.290 nan 0.000 0.522 51 V N 1.511 121.416 119.914 -0.015 0.000 2.655 51 V HA 0.269 4.389 4.120 0.000 0.000 0.300 51 V C 0.812 176.901 176.094 -0.009 0.000 1.044 51 V CA 0.492 62.786 62.300 -0.010 0.000 1.095 51 V CB 1.282 33.100 31.823 -0.008 0.000 0.952 51 V HN 0.296 nan 8.190 nan 0.000 0.485 52 K N 6.143 126.539 120.400 -0.005 0.000 2.292 52 K HA 0.541 4.861 4.320 0.000 0.000 0.270 52 K C -0.945 175.655 176.600 0.001 0.000 1.062 52 K CA -0.287 55.998 56.287 -0.003 0.000 0.916 52 K CB 0.936 33.434 32.500 -0.003 0.000 1.166 52 K HN 0.511 nan 8.250 nan 0.000 0.458 53 L N 4.013 125.238 121.223 0.003 0.000 2.331 53 L HA 0.526 4.866 4.340 0.000 0.000 0.275 53 L C -0.222 176.653 176.870 0.009 0.000 1.022 53 L CA -1.130 53.714 54.840 0.007 0.000 0.812 53 L CB 0.997 43.062 42.059 0.011 0.000 1.257 53 L HN 0.343 nan 8.230 nan 0.000 0.435 54 L N 2.469 123.699 121.223 0.011 0.000 2.287 54 L HA 0.582 4.922 4.340 0.000 0.000 0.287 54 L C 0.362 177.242 176.870 0.016 0.000 1.022 54 L CA -0.505 54.342 54.840 0.013 0.000 0.814 54 L CB 1.570 43.636 42.059 0.011 0.000 1.217 54 L HN 0.722 nan 8.230 nan 0.000 0.420 55 A N 1.985 124.816 122.820 0.018 0.000 2.371 55 A HA 0.182 4.502 4.320 0.000 0.000 0.257 55 A C 0.659 178.254 177.584 0.019 0.000 1.089 55 A CA -0.450 51.598 52.037 0.019 0.000 0.794 55 A CB 0.343 19.356 19.000 0.023 0.000 1.029 55 A HN 0.790 nan 8.150 nan 0.000 0.488 56 D N 0.524 120.936 120.400 0.019 0.000 2.144 56 D HA 0.181 4.821 4.640 0.000 0.000 0.200 56 D C 0.735 177.051 176.300 0.026 0.000 0.978 56 D CA 2.154 56.168 54.000 0.024 0.000 0.833 56 D CB 0.004 40.822 40.800 0.029 0.000 0.961 56 D HN 0.772 nan 8.370 nan 0.000 0.470 57 A N -0.149 122.686 122.820 0.025 0.000 2.604 57 A HA 0.532 4.852 4.320 0.000 0.000 0.295 57 A C -2.802 174.796 177.584 0.024 0.000 1.067 57 A CA -1.218 50.836 52.037 0.028 0.000 0.683 57 A CB 1.671 20.695 19.000 0.040 0.000 1.281 57 A HN -0.222 nan 8.150 nan 0.000 0.407 58 P HA 0.198 nan 4.420 nan 0.000 0.275 58 P C 0.877 178.192 177.300 0.024 0.000 1.227 58 P CA -0.275 62.840 63.100 0.025 0.000 0.781 58 P CB 0.859 32.575 31.700 0.026 0.000 0.906 59 L N 4.921 126.155 121.223 0.017 0.000 2.081 59 L HA -0.182 4.158 4.340 0.000 0.000 0.212 59 L C 2.344 179.231 176.870 0.028 0.000 1.080 59 L CA 1.796 56.642 54.840 0.009 0.000 0.754 59 L CB -1.215 40.840 42.059 -0.006 0.000 0.893 59 L HN 0.218 nan 8.230 nan 0.000 0.433 60 V N -0.432 119.500 119.914 0.030 0.000 2.568 60 V HA -0.239 3.881 4.120 0.000 0.000 0.253 60 V C 2.393 178.512 176.094 0.042 0.000 1.072 60 V CA 1.988 64.309 62.300 0.034 0.000 1.084 60 V CB -0.429 31.411 31.823 0.028 0.000 0.676 60 V HN 0.572 nan 8.190 nan 0.000 0.469 61 E N -0.249 119.978 120.200 0.044 0.000 2.371 61 E HA -0.014 4.336 4.350 0.000 0.000 0.194 61 E C 1.707 178.351 176.600 0.073 0.000 1.012 61 E CA 1.473 57.903 56.400 0.050 0.000 0.860 61 E CB 0.454 30.180 29.700 0.043 0.000 0.811 61 E HN 0.733 nan 8.360 nan 0.000 0.502 62 V N -4.089 115.880 119.914 0.092 0.000 3.398 62 V HA 0.436 4.556 4.120 0.000 0.000 0.298 62 V C 1.869 178.090 176.094 0.212 0.000 1.496 62 V CA 0.489 62.885 62.300 0.160 0.000 1.044 62 V CB 0.379 32.300 31.823 0.165 0.000 0.880 62 V HN 0.023 nan 8.190 nan 0.000 0.443 63 A N 2.355 125.261 122.820 0.144 0.000 1.972 63 A HA -0.188 4.132 4.320 0.000 0.000 0.219 63 A C 1.805 179.529 177.584 0.232 0.000 1.169 63 A CA 2.009 54.150 52.037 0.173 0.000 0.635 63 A CB -0.615 18.450 19.000 0.108 0.000 0.810 63 A HN 0.785 nan 8.150 nan 0.000 0.446 64 D N -0.300 120.196 120.400 0.160 0.000 2.349 64 D HA 0.156 4.796 4.640 0.000 0.000 0.224 64 D C 0.959 177.305 176.300 0.078 0.000 1.029 64 D CA 0.536 54.595 54.000 0.099 0.000 0.879 64 D CB -0.865 39.967 40.800 0.052 0.000 0.906 64 D HN 0.277 nan 8.370 nan 0.000 0.528 65 G N 0.204 109.109 108.800 0.175 0.000 2.684 65 G HA2 0.119 4.079 3.960 0.000 0.000 0.255 65 G HA3 0.119 4.079 3.960 0.000 0.000 0.255 65 G C -0.343 174.412 174.900 -0.242 0.000 1.219 65 G CA -0.681 44.399 45.100 -0.033 0.000 0.901 65 G HN 0.110 nan 8.290 nan 0.000 0.548 66 E N 0.291 120.191 120.200 -0.500 0.000 1.865 66 E HA 0.261 4.611 4.350 0.000 0.000 0.269 66 E C -1.247 174.961 176.600 -0.654 0.000 1.177 66 E CA 0.244 56.388 56.400 -0.427 0.000 0.932 66 E CB 0.304 29.829 29.700 -0.292 0.000 1.066 66 E HN 0.389 nan 8.360 nan 0.000 0.405 67 Y N 0.451 120.734 120.300 -0.027 0.000 2.462 67 Y HA 0.178 4.729 4.550 0.000 0.000 0.346 67 Y C 0.885 176.826 175.900 0.067 0.000 0.976 67 Y CA -1.076 57.073 58.100 0.081 0.000 1.044 67 Y CB 1.453 40.086 38.460 0.287 0.000 1.230 67 Y HN 0.298 nan 8.280 nan 0.000 0.455 68 D N 0.820 121.368 120.400 0.247 0.000 2.289 68 D HA 0.018 4.658 4.640 0.000 0.000 0.207 68 D C -0.319 176.146 176.300 0.274 0.000 0.966 68 D CA 1.068 55.173 54.000 0.176 0.000 0.868 68 D CB 1.074 41.931 40.800 0.096 0.000 0.943 68 D HN 0.203 nan 8.370 nan 0.000 0.514 69 V N 0.729 120.862 119.914 0.365 0.000 2.932 69 V HA 0.401 4.521 4.120 0.000 0.000 0.307 69 V C -1.754 174.433 176.094 0.155 0.000 1.147 69 V CA -0.967 61.497 62.300 0.273 0.000 0.951 69 V CB 2.975 34.848 31.823 0.083 0.000 1.031 69 V HN -0.095 nan 8.190 nan 0.000 0.426 70 I N 6.014 126.473 120.570 -0.186 0.000 2.354 70 I HA 0.691 4.861 4.170 0.000 0.000 0.292 70 I C -1.089 174.874 176.117 -0.256 0.000 0.989 70 I CA -0.509 60.462 61.300 -0.549 0.000 1.188 70 I CB 1.679 38.918 38.000 -1.269 0.000 1.342 70 I HN 0.494 nan 8.210 nan 0.000 0.457 71 V N 8.175 127.972 119.914 -0.196 0.000 2.417 71 V HA 0.377 4.497 4.120 0.000 0.000 0.291 71 V C -0.149 175.915 176.094 -0.049 0.000 1.024 71 V CA -0.586 61.691 62.300 -0.038 0.000 0.861 71 V CB 1.557 33.382 31.823 0.004 0.000 0.985 71 V HN 0.527 nan 8.190 nan 0.000 0.436 72 L N 7.277 128.526 121.223 0.044 0.000 2.313 72 L HA 0.438 4.778 4.340 0.000 0.000 0.273 72 L C -2.453 174.562 176.870 0.241 0.000 1.028 72 L CA -1.677 53.211 54.840 0.080 0.000 0.871 72 L CB 1.458 43.544 42.059 0.045 0.000 1.242 72 L HN 0.407 nan 8.230 nan 0.000 0.434 73 P HA 0.081 nan 4.420 nan 0.000 0.271 73 P C 0.336 177.717 177.300 0.134 0.000 1.233 73 P CA -0.088 63.115 63.100 0.171 0.000 0.789 73 P CB 0.837 32.628 31.700 0.151 0.000 0.951 74 G N -0.477 108.323 108.800 -0.001 0.000 2.666 74 G HA2 0.534 4.494 3.960 0.000 0.000 0.207 74 G HA3 0.534 4.494 3.960 0.000 0.000 0.207 74 G C -0.054 174.775 174.900 -0.119 0.000 1.481 74 G CA -0.399 44.665 45.100 -0.059 0.000 1.071 74 G HN 0.842 nan 8.290 nan 0.000 0.572 75 G N -1.792 106.917 108.800 -0.152 0.000 3.322 75 G HA2 -0.095 3.865 3.960 0.000 0.000 0.686 75 G HA3 -0.095 3.865 3.960 0.000 0.000 0.686 75 G C 0.652 175.450 174.900 -0.171 0.000 1.015 75 G CA -0.043 44.956 45.100 -0.168 0.000 0.826 75 G HN 0.655 nan 8.290 nan 0.000 0.538 76 I N 1.264 121.740 120.570 -0.156 0.000 2.163 76 I HA -0.201 3.969 4.170 0.000 0.000 0.243 76 I C 2.827 178.868 176.117 -0.127 0.000 1.085 76 I CA 2.018 63.243 61.300 -0.126 0.000 1.347 76 I CB -0.240 37.696 38.000 -0.107 0.000 1.044 76 I HN 0.615 nan 8.210 nan 0.000 0.408 77 K N 0.523 120.844 120.400 -0.131 0.000 2.228 77 K HA -0.016 4.304 4.320 0.000 0.000 0.202 77 K C 2.160 178.645 176.600 -0.192 0.000 1.051 77 K CA 1.065 57.276 56.287 -0.127 0.000 0.960 77 K CB -0.249 32.191 32.500 -0.100 0.000 0.743 77 K HN 0.430 nan 8.250 nan 0.000 0.458 78 G N 1.193 109.833 108.800 -0.266 0.000 2.402 78 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 78 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 78 G C 1.595 176.055 174.900 -0.733 0.000 1.162 78 G CA 0.819 45.632 45.100 -0.479 0.000 0.777 78 G HN 0.313 nan 8.290 nan 0.000 0.539 79 A N 0.856 123.401 122.820 -0.458 0.000 1.969 79 A HA 0.023 4.343 4.320 0.000 0.000 0.218 79 A C 2.126 179.647 177.584 -0.105 0.000 1.169 79 A CA 1.829 53.708 52.037 -0.264 0.000 0.635 79 A CB -0.318 18.637 19.000 -0.075 0.000 0.810 79 A HN 0.455 nan 8.150 nan 0.000 0.445 80 E N -0.978 119.157 120.200 -0.108 0.000 2.077 80 E HA -0.199 4.151 4.350 0.000 0.000 0.193 80 E C 2.085 178.678 176.600 -0.011 0.000 0.989 80 E CA 1.128 57.507 56.400 -0.035 0.000 0.800 80 E CB -0.425 29.249 29.700 -0.043 0.000 0.746 80 E HN 0.706 nan 8.360 nan 0.000 0.452 81 C N 0.649 119.900 119.300 -0.082 0.000 2.413 81 C HA -0.181 4.279 4.460 0.000 0.000 0.276 81 C C 2.399 177.467 174.990 0.130 0.000 1.236 81 C CA 0.638 59.645 59.018 -0.019 0.000 1.735 81 C CB -1.149 26.536 27.740 -0.092 0.000 2.031 81 C HN 0.322 nan 8.230 nan 0.000 0.474 82 F N 1.335 121.295 119.950 0.017 0.000 2.095 82 F HA -0.046 4.482 4.527 0.000 0.000 0.298 82 F C 2.644 178.470 175.800 0.042 0.000 1.104 82 F CA 1.800 59.811 58.000 0.017 0.000 1.232 82 F CB -1.501 37.508 39.000 0.015 0.000 0.987 82 F HN 0.316 nan 8.300 nan 0.000 0.475 83 R N 0.381 121.049 120.500 0.280 0.000 2.117 83 R HA -0.179 4.162 4.340 0.000 0.000 0.243 83 R C 1.051 177.520 176.300 0.283 0.000 1.143 83 R CA 2.000 58.275 56.100 0.290 0.000 0.968 83 R CB -0.322 30.103 30.300 0.208 0.000 0.863 83 R HN 0.156 nan 8.270 nan 0.000 0.444 84 D N -0.240 120.265 120.400 0.176 0.000 2.339 84 D HA 0.003 4.644 4.640 0.000 0.000 0.217 84 D C -0.145 176.214 176.300 0.099 0.000 1.050 84 D CA 0.359 54.437 54.000 0.130 0.000 0.856 84 D CB 0.550 41.399 40.800 0.082 0.000 0.922 84 D HN 0.018 nan 8.370 nan 0.000 0.518 85 S N 0.499 116.258 115.700 0.098 0.000 2.411 85 S HA 0.144 4.614 4.470 0.000 0.000 0.294 85 S C 1.624 176.235 174.600 0.017 0.000 1.115 85 S CA -0.452 57.786 58.200 0.063 0.000 1.071 85 S CB 0.762 64.012 63.200 0.084 0.000 0.967 85 S HN 0.215 nan 8.310 nan 0.000 0.488 86 T N 4.043 118.604 114.554 0.012 0.000 2.788 86 T HA -0.154 4.196 4.350 0.000 0.000 0.268 86 T C 1.713 176.397 174.700 -0.026 0.000 1.044 86 T CA 1.221 63.311 62.100 -0.016 0.000 1.139 86 T CB -0.425 68.445 68.868 0.005 0.000 0.867 86 T HN 0.498 nan 8.240 nan 0.000 0.454 87 L N 0.783 122.003 121.223 -0.006 0.000 2.056 87 L HA 0.155 4.495 4.340 0.000 0.000 0.207 87 L C 2.351 179.206 176.870 -0.025 0.000 1.078 87 L CA 1.299 56.136 54.840 -0.005 0.000 0.749 87 L CB -0.981 41.083 42.059 0.008 0.000 0.901 87 L HN 0.263 nan 8.230 nan 0.000 0.433 88 L N -0.969 120.231 121.223 -0.039 0.000 1.989 88 L HA -0.194 4.146 4.340 0.000 0.000 0.211 88 L C 2.477 179.285 176.870 -0.104 0.000 1.071 88 L CA 2.199 56.985 54.840 -0.091 0.000 0.749 88 L CB -0.824 41.184 42.059 -0.084 0.000 0.890 88 L HN 0.199 nan 8.230 nan 0.000 0.431 89 V N 0.392 120.233 119.914 -0.123 0.000 2.343 89 V HA -0.275 3.845 4.120 0.000 0.000 0.247 89 V C 2.559 178.586 176.094 -0.112 0.000 1.051 89 V CA 1.835 64.020 62.300 -0.193 0.000 1.036 89 V CB -0.550 31.010 31.823 -0.438 0.000 0.654 89 V HN 0.467 nan 8.190 nan 0.000 0.451 90 E N -0.032 120.125 120.200 -0.071 0.000 2.058 90 E HA -0.220 4.130 4.350 0.000 0.000 0.194 90 E C 2.307 178.923 176.600 0.028 0.000 0.997 90 E CA 1.999 58.388 56.400 -0.019 0.000 0.801 90 E CB -0.301 29.395 29.700 -0.005 0.000 0.746 90 E HN 0.601 nan 8.360 nan 0.000 0.450 91 T N 0.595 115.170 114.554 0.034 0.000 2.737 91 T HA -0.118 4.232 4.350 0.000 0.000 0.265 91 T C 2.097 176.894 174.700 0.162 0.000 1.038 91 T CA 1.053 63.224 62.100 0.118 0.000 1.144 91 T CB -0.219 68.688 68.868 0.065 0.000 0.866 91 T HN -0.027 nan 8.240 nan 0.000 0.434 92 V N 1.564 121.489 119.914 0.018 0.000 2.332 92 V HA -0.205 3.915 4.120 0.000 0.000 0.248 92 V C 2.445 178.624 176.094 0.143 0.000 1.055 92 V CA 1.642 63.961 62.300 0.032 0.000 1.038 92 V CB -0.507 31.306 31.823 -0.017 0.000 0.651 92 V HN 0.476 nan 8.190 nan 0.000 0.450 93 K N -0.446 120.000 120.400 0.078 0.000 2.097 93 K HA -0.243 4.077 4.320 0.000 0.000 0.206 93 K C 2.291 178.970 176.600 0.131 0.000 1.049 93 K CA 1.552 57.883 56.287 0.074 0.000 0.933 93 K CB -0.193 32.317 32.500 0.017 0.000 0.717 93 K HN 0.313 nan 8.250 nan 0.000 0.442 94 Q N 0.433 120.320 119.800 0.145 0.000 2.079 94 Q HA -0.077 4.263 4.340 0.000 0.000 0.200 94 Q C 1.646 177.743 176.000 0.161 0.000 0.974 94 Q CA 1.545 57.423 55.803 0.124 0.000 0.840 94 Q CB -0.261 28.540 28.738 0.105 0.000 0.898 94 Q HN 0.258 nan 8.270 nan 0.000 0.430 95 F N -0.829 119.165 119.950 0.072 0.000 2.095 95 F HA -0.249 4.278 4.527 0.000 0.000 0.298 95 F C 2.417 178.296 175.800 0.131 0.000 1.104 95 F CA 1.653 59.715 58.000 0.102 0.000 1.232 95 F CB -0.382 38.691 39.000 0.122 0.000 0.987 95 F HN 0.339 nan 8.300 nan 0.000 0.475 96 H N 0.942 120.165 119.070 0.256 0.000 2.319 96 H HA -0.173 4.383 4.556 0.000 0.000 0.299 96 H C 2.257 177.633 175.328 0.079 0.000 1.092 96 H CA 2.292 58.439 56.048 0.164 0.000 1.302 96 H CB -0.182 29.597 29.762 0.029 0.000 1.373 96 H HN 0.228 nan 8.280 nan 0.000 0.497 97 R N -0.099 120.333 120.500 -0.114 0.000 2.148 97 R HA -0.002 4.338 4.340 0.000 0.000 0.223 97 R C 1.913 178.130 176.300 -0.137 0.000 1.088 97 R CA 1.311 57.295 56.100 -0.194 0.000 0.985 97 R CB -0.371 29.883 30.300 -0.077 0.000 0.880 97 R HN 0.367 nan 8.270 nan 0.000 0.451 98 S N -0.418 115.234 115.700 -0.080 0.000 2.671 98 S HA 0.249 4.719 4.470 0.000 0.000 0.220 98 S C 1.225 175.790 174.600 -0.058 0.000 0.951 98 S CA -0.118 58.038 58.200 -0.074 0.000 0.932 98 S CB 0.402 63.547 63.200 -0.092 0.000 0.777 98 S HN 0.660 nan 8.310 nan 0.000 0.508 99 G N 1.221 109.990 108.800 -0.051 0.000 2.137 99 G HA2 -0.248 3.712 3.960 0.000 0.000 0.237 99 G HA3 -0.248 3.712 3.960 0.000 0.000 0.237 99 G C 0.060 175.004 174.900 0.073 0.000 1.002 99 G CA -0.025 45.075 45.100 -0.001 0.000 0.702 99 G HN 0.612 nan 8.290 nan 0.000 0.515 100 R N -1.052 119.516 120.500 0.113 0.000 2.700 100 R HA 0.775 5.115 4.340 0.000 0.000 0.253 100 R C 0.477 176.977 176.300 0.332 0.000 1.091 100 R CA -0.937 55.280 56.100 0.194 0.000 1.104 100 R CB 0.984 31.360 30.300 0.127 0.000 1.202 100 R HN 0.223 nan 8.270 nan 0.000 0.532 101 I N 0.925 121.708 120.570 0.355 0.000 2.428 101 I HA 0.230 4.401 4.170 0.000 0.000 0.296 101 I C -0.383 175.932 176.117 0.330 0.000 0.985 101 I CA -0.805 60.710 61.300 0.359 0.000 1.260 101 I CB 1.741 39.903 38.000 0.270 0.000 1.389 101 I HN 0.107 nan 8.210 nan 0.000 0.484 102 V N 5.375 125.473 119.914 0.307 0.000 2.398 102 V HA 0.648 4.768 4.120 0.000 0.000 0.286 102 V C 0.136 176.315 176.094 0.141 0.000 1.026 102 V CA -0.465 61.951 62.300 0.194 0.000 0.868 102 V CB 1.379 33.373 31.823 0.286 0.000 0.982 102 V HN 0.838 nan 8.190 nan 0.000 0.443 103 A N 4.330 127.220 122.820 0.117 0.000 2.319 103 A HA 0.958 5.278 4.320 0.000 0.000 0.310 103 A C -0.240 177.546 177.584 0.336 0.000 1.152 103 A CA -0.271 51.898 52.037 0.222 0.000 0.783 103 A CB 1.385 20.408 19.000 0.038 0.000 1.184 103 A HN 1.345 nan 8.150 nan 0.000 0.474 104 A N 2.392 125.414 122.820 0.337 0.000 2.486 104 A HA 0.787 5.107 4.320 0.000 0.000 0.300 104 A C -1.024 176.506 177.584 -0.090 0.000 1.048 104 A CA -0.347 51.780 52.037 0.150 0.000 0.696 104 A CB 1.017 20.073 19.000 0.094 0.000 1.278 104 A HN 1.358 nan 8.150 nan 0.000 0.405 105 I N 1.580 122.004 120.570 -0.244 0.000 2.689 105 I HA 0.539 4.709 4.170 0.000 0.000 0.299 105 I C 0.849 176.881 176.117 -0.143 0.000 1.059 105 I CA -0.073 60.980 61.300 -0.411 0.000 1.055 105 I CB 1.566 39.023 38.000 -0.904 0.000 1.243 105 I HN 1.313 nan 8.210 nan 0.000 0.425 106 C N 3.994 123.256 119.300 -0.063 0.000 1.976 106 C HA -0.362 4.098 4.460 0.000 0.000 0.111 106 C C 2.324 177.356 174.990 0.071 0.000 0.830 106 C CA 1.375 60.427 59.018 0.056 0.000 0.873 106 C CB -1.675 26.049 27.740 -0.028 0.000 3.215 106 C HN 1.061 nan 8.230 nan 0.000 1.057 107 A N 0.531 123.350 122.820 -0.002 0.000 2.119 107 A HA 0.402 4.722 4.320 0.000 0.000 0.217 107 A C 2.224 179.837 177.584 0.048 0.000 1.153 107 A CA 2.383 54.430 52.037 0.015 0.000 0.692 107 A CB -0.813 18.153 19.000 -0.057 0.000 0.799 107 A HN 1.914 nan 8.150 nan 0.000 0.458 108 A N 0.812 123.668 122.820 0.059 0.000 1.902 108 A HA 0.003 4.323 4.320 0.000 0.000 0.217 108 A C 0.209 177.864 177.584 0.118 0.000 1.181 108 A CA 1.681 53.789 52.037 0.118 0.000 0.623 108 A CB -1.491 17.608 19.000 0.164 0.000 0.818 108 A HN 0.438 nan 8.150 nan 0.000 0.443 109 P HA -0.151 nan 4.420 nan 0.000 0.214 109 P C 1.773 179.142 177.300 0.114 0.000 1.163 109 P CA 2.172 65.334 63.100 0.102 0.000 0.883 109 P CB -0.131 31.624 31.700 0.092 0.000 0.788 110 A N -1.446 121.439 122.820 0.108 0.000 1.969 110 A HA -0.111 4.209 4.320 0.000 0.000 0.218 110 A C 2.142 179.769 177.584 0.072 0.000 1.169 110 A CA 2.121 54.211 52.037 0.088 0.000 0.635 110 A CB -1.664 17.380 19.000 0.074 0.000 0.810 110 A HN 0.168 nan 8.150 nan 0.000 0.445 111 T N -1.304 113.297 114.554 0.078 0.000 3.009 111 T HA 0.065 4.415 4.350 0.000 0.000 0.258 111 T C 1.714 176.480 174.700 0.110 0.000 1.063 111 T CA 1.414 63.555 62.100 0.069 0.000 1.139 111 T CB 0.108 69.006 68.868 0.051 0.000 0.890 111 T HN 0.161 nan 8.240 nan 0.000 0.471 112 V N 0.741 120.751 119.914 0.161 0.000 2.627 112 V HA 0.206 4.326 4.120 0.000 0.000 0.239 112 V C 2.295 178.544 176.094 0.257 0.000 1.077 112 V CA 0.593 63.037 62.300 0.240 0.000 1.103 112 V CB -0.450 31.519 31.823 0.244 0.000 0.802 112 V HN 0.312 nan 8.190 nan 0.000 0.482 113 L N -0.062 121.285 121.223 0.206 0.000 2.044 113 L HA -0.062 4.278 4.340 0.000 0.000 0.205 113 L C 2.471 179.458 176.870 0.195 0.000 1.075 113 L CA 0.996 55.976 54.840 0.234 0.000 0.747 113 L CB -0.652 41.555 42.059 0.247 0.000 0.903 113 L HN 0.183 nan 8.230 nan 0.000 0.435 114 V N 0.219 120.216 119.914 0.138 0.000 2.307 114 V HA -0.118 4.002 4.120 0.000 0.000 0.245 114 V C -0.128 175.994 176.094 0.046 0.000 1.045 114 V CA 1.763 64.120 62.300 0.095 0.000 1.024 114 V CB -1.560 30.308 31.823 0.076 0.000 0.651 114 V HN 0.324 nan 8.190 nan 0.000 0.449 115 P HA -0.130 nan 4.420 nan 0.000 0.218 115 P C 1.313 178.493 177.300 -0.200 0.000 1.149 115 P CA 1.357 64.378 63.100 -0.131 0.000 0.817 115 P CB -0.112 31.461 31.700 -0.213 0.000 0.785 116 H N -1.857 117.239 119.070 0.044 0.000 2.539 116 H HA 0.067 4.623 4.556 0.000 0.000 0.269 116 H C 0.185 175.524 175.328 0.017 0.000 0.980 116 H CA 0.452 56.518 56.048 0.031 0.000 1.152 116 H CB -0.348 29.434 29.762 0.034 0.000 1.407 116 H HN 0.074 nan 8.280 nan 0.000 0.564 117 D N 0.497 120.959 120.400 0.104 0.000 2.708 117 D HA -0.195 4.445 4.640 0.000 0.000 0.236 117 D C 1.121 177.433 176.300 0.020 0.000 1.146 117 D CA 0.208 54.246 54.000 0.064 0.000 0.662 117 D CB -1.519 39.305 40.800 0.040 0.000 1.059 117 D HN 0.432 nan 8.370 nan 0.000 0.428 118 I N -1.124 119.457 120.570 0.017 0.000 2.546 118 I HA -0.138 4.033 4.170 0.000 0.000 0.255 118 I C 0.859 176.631 176.117 -0.576 0.000 1.163 118 I CA 0.789 61.956 61.300 -0.221 0.000 1.457 118 I CB -0.105 37.800 38.000 -0.158 0.000 1.092 118 I HN 0.051 nan 8.210 nan 0.000 0.434 119 F N 1.319 121.235 119.950 -0.057 0.000 2.531 119 F HA 0.317 4.844 4.527 0.000 0.000 0.333 119 F C -1.612 174.173 175.800 -0.025 0.000 1.292 119 F CA -1.837 56.111 58.000 -0.086 0.000 1.184 119 F CB 0.262 39.198 39.000 -0.107 0.000 1.426 119 F HN -0.156 nan 8.300 nan 0.000 0.559 120 P HA -0.068 nan 4.420 nan 0.000 0.220 120 P C 0.278 177.624 177.300 0.077 0.000 1.148 120 P CA 1.445 64.586 63.100 0.069 0.000 0.803 120 P CB 0.952 32.675 31.700 0.038 0.000 0.782 121 I N -0.838 119.786 120.570 0.091 0.000 2.474 121 I HA 0.657 4.827 4.170 0.000 0.000 0.294 121 I C 0.147 176.324 176.117 0.099 0.000 1.005 121 I CA -0.466 60.880 61.300 0.078 0.000 1.113 121 I CB 2.072 40.108 38.000 0.059 0.000 1.289 121 I HN -0.036 nan 8.210 nan 0.000 0.436 122 G N 3.880 112.711 108.800 0.051 0.000 2.307 122 G HA2 -0.035 3.926 3.960 0.000 0.000 0.348 122 G HA3 -0.035 3.926 3.960 0.000 0.000 0.348 122 G C -1.647 173.237 174.900 -0.026 0.000 1.603 122 G CA -1.056 44.046 45.100 0.002 0.000 0.961 122 G HN 0.661 nan 8.290 nan 0.000 0.686 123 N N 0.260 118.918 118.700 -0.070 0.000 2.530 123 N HA 0.680 5.421 4.740 0.000 0.000 0.273 123 N C 0.555 176.008 175.510 -0.095 0.000 1.173 123 N CA 0.219 53.224 53.050 -0.075 0.000 0.967 123 N CB 0.981 39.409 38.487 -0.098 0.000 1.109 123 N HN 0.846 nan 8.380 nan 0.000 0.453 124 M N -1.176 118.379 119.600 -0.075 0.000 2.578 124 M HA 0.510 4.990 4.480 0.000 0.000 0.276 124 M C -1.366 174.869 176.300 -0.108 0.000 1.245 124 M CA -0.723 54.534 55.300 -0.071 0.000 0.871 124 M CB 2.332 34.912 32.600 -0.032 0.000 1.722 124 M HN 0.367 nan 8.290 nan 0.000 0.473 125 T N -0.100 114.384 114.554 -0.117 0.000 2.773 125 T HA 1.019 5.369 4.350 0.000 0.000 0.278 125 T C -0.463 174.292 174.700 0.091 0.000 1.011 125 T CA 0.168 62.156 62.100 -0.187 0.000 1.014 125 T CB 2.057 70.689 68.868 -0.392 0.000 1.293 125 T HN 1.275 nan 8.240 nan 0.000 0.554 126 G N 0.289 109.228 108.800 0.231 0.000 2.341 126 G HA2 0.398 4.358 3.960 0.000 0.000 0.299 126 G HA3 0.398 4.358 3.960 0.000 0.000 0.299 126 G C -1.686 173.414 174.900 0.333 0.000 1.274 126 G CA -0.865 44.386 45.100 0.252 0.000 0.853 126 G HN 0.643 nan 8.290 nan 0.000 0.493 127 F N 1.970 121.993 119.950 0.122 0.000 2.578 127 F HA 0.399 4.926 4.527 0.000 0.000 0.381 127 F C -1.068 174.804 175.800 0.119 0.000 1.069 127 F CA -1.439 56.614 58.000 0.089 0.000 1.231 127 F CB 1.549 40.566 39.000 0.029 0.000 1.086 127 F HN 0.113 nan 8.300 nan 0.000 0.564 128 P HA -0.159 nan 4.420 nan 0.000 0.220 128 P C 1.548 178.661 177.300 -0.312 0.000 1.148 128 P CA 2.017 64.979 63.100 -0.231 0.000 0.803 128 P CB -0.185 31.374 31.700 -0.236 0.000 0.782 129 T N -3.610 110.712 114.554 -0.386 0.000 3.072 129 T HA -0.014 4.337 4.350 0.000 0.000 0.266 129 T C 1.363 176.034 174.700 -0.049 0.000 1.127 129 T CA 0.722 62.746 62.100 -0.127 0.000 1.107 129 T CB -0.969 67.925 68.868 0.044 0.000 0.910 129 T HN 0.073 nan 8.240 nan 0.000 0.513 130 L N 0.583 121.804 121.223 -0.005 0.000 2.653 130 L HA 0.358 4.698 4.340 0.000 0.000 0.231 130 L C 2.428 179.194 176.870 -0.174 0.000 1.153 130 L CA -0.138 54.691 54.840 -0.018 0.000 0.933 130 L CB -0.173 41.944 42.059 0.096 0.000 1.175 130 L HN 0.291 nan 8.230 nan 0.000 0.473 131 K N 0.603 120.756 120.400 -0.413 0.000 2.103 131 K HA -0.219 4.101 4.320 0.000 0.000 0.207 131 K C 1.027 177.281 176.600 -0.577 0.000 1.048 131 K CA 1.845 57.592 56.287 -0.900 0.000 0.930 131 K CB 0.100 31.778 32.500 -1.371 0.000 0.716 131 K HN 0.241 nan 8.250 nan 0.000 0.444 132 D N 0.974 121.164 120.400 -0.350 0.000 2.309 132 D HA -0.102 4.538 4.640 0.000 0.000 0.212 132 D C 1.057 177.274 176.300 -0.137 0.000 0.968 132 D CA 0.913 54.779 54.000 -0.223 0.000 0.882 132 D CB 0.102 40.813 40.800 -0.149 0.000 0.918 132 D HN 0.390 nan 8.370 nan 0.000 0.503 133 K N 0.084 120.415 120.400 -0.115 0.000 2.444 133 K HA 0.164 4.484 4.320 0.000 0.000 0.193 133 K C 0.623 177.217 176.600 -0.009 0.000 1.024 133 K CA 0.185 56.444 56.287 -0.046 0.000 1.077 133 K CB 1.094 33.581 32.500 -0.020 0.000 0.833 133 K HN 0.173 nan 8.250 nan 0.000 0.517 134 I N 2.681 123.241 120.570 -0.018 0.000 2.378 134 I HA 0.212 4.382 4.170 0.000 0.000 0.291 134 I C -2.489 173.665 176.117 0.062 0.000 0.992 134 I CA -2.827 58.517 61.300 0.074 0.000 1.154 134 I CB 1.622 39.755 38.000 0.222 0.000 1.315 134 I HN -0.295 nan 8.210 nan 0.000 0.448 135 P HA -0.028 nan 4.420 nan 0.000 0.264 135 P C 0.464 177.823 177.300 0.098 0.000 1.183 135 P CA 0.149 63.286 63.100 0.062 0.000 0.763 135 P CB 0.844 32.582 31.700 0.063 0.000 0.807 136 A N 4.469 127.329 122.820 0.067 0.000 1.978 136 A HA -0.202 4.119 4.320 0.000 0.000 0.220 136 A C 1.824 179.483 177.584 0.125 0.000 1.170 136 A CA 1.547 53.641 52.037 0.095 0.000 0.636 136 A CB -0.864 18.162 19.000 0.044 0.000 0.810 136 A HN 0.663 nan 8.150 nan 0.000 0.448 137 E N 0.181 120.433 120.200 0.086 0.000 2.347 137 E HA -0.185 4.165 4.350 0.000 0.000 0.196 137 E C 1.439 178.084 176.600 0.075 0.000 1.008 137 E CA 1.307 57.749 56.400 0.070 0.000 0.852 137 E CB -0.333 29.395 29.700 0.047 0.000 0.783 137 E HN 0.801 nan 8.360 nan 0.000 0.505 138 Q N -0.506 119.356 119.800 0.104 0.000 2.396 138 Q HA 0.082 4.422 4.340 0.000 0.000 0.220 138 Q C 0.566 176.635 176.000 0.116 0.000 0.900 138 Q CA -0.289 55.568 55.803 0.089 0.000 0.925 138 Q CB 0.173 28.967 28.738 0.094 0.000 1.065 138 Q HN 0.327 nan 8.270 nan 0.000 0.535 139 W N 2.379 123.675 121.300 -0.007 0.000 2.264 139 W HA 0.243 4.903 4.660 0.000 0.000 0.331 139 W C -1.422 175.090 176.519 -0.012 0.000 1.364 139 W CA 0.647 57.986 57.345 -0.010 0.000 1.253 139 W CB 0.267 29.721 29.460 -0.010 0.000 1.215 139 W HN 0.035 nan 8.180 nan 0.000 0.561 140 L N 5.704 126.345 121.223 -0.969 0.000 2.401 140 L HA 0.139 4.479 4.340 0.000 0.000 0.266 140 L C -0.311 175.662 176.870 -1.495 0.000 0.991 140 L CA -0.764 53.516 54.840 -0.934 0.000 0.818 140 L CB 1.970 43.760 42.059 -0.448 0.000 1.321 140 L HN 0.293 nan 8.230 nan 0.000 0.413 141 D N 2.666 122.544 120.400 -0.870 0.000 2.781 141 D HA 0.250 4.891 4.640 0.000 0.000 0.254 141 D C -0.704 175.435 176.300 -0.269 0.000 1.213 141 D CA -0.060 53.645 54.000 -0.492 0.000 0.994 141 D CB 0.244 41.048 40.800 0.008 0.000 1.019 141 D HN 0.319 nan 8.370 nan 0.000 0.514 142 K N 0.844 121.060 120.400 -0.307 0.000 2.375 142 K HA 0.425 4.745 4.320 0.000 0.000 0.249 142 K C 1.145 177.677 176.600 -0.114 0.000 0.942 142 K CA -0.873 55.314 56.287 -0.166 0.000 0.806 142 K CB 2.207 34.617 32.500 -0.150 0.000 1.227 142 K HN -0.076 nan 8.250 nan 0.000 0.430 143 R N 0.090 120.560 120.500 -0.050 0.000 2.105 143 R HA -0.055 4.285 4.340 0.000 0.000 0.239 143 R C 0.340 176.651 176.300 0.020 0.000 1.135 143 R CA 0.991 57.087 56.100 -0.006 0.000 0.967 143 R CB -0.045 30.268 30.300 0.022 0.000 0.861 143 R HN 0.217 nan 8.270 nan 0.000 0.442 144 V N 0.655 120.587 119.914 0.030 0.000 2.760 144 V HA 0.295 4.415 4.120 0.000 0.000 0.309 144 V C -0.706 175.419 176.094 0.052 0.000 1.077 144 V CA -0.820 61.529 62.300 0.083 0.000 0.910 144 V CB 2.489 34.401 31.823 0.149 0.000 1.008 144 V HN -0.211 nan 8.190 nan 0.000 0.424 145 V N 3.856 123.811 119.914 0.067 0.000 2.409 145 V HA 0.453 4.573 4.120 0.000 0.000 0.291 145 V C -0.801 175.407 176.094 0.191 0.000 1.020 145 V CA -0.482 61.849 62.300 0.052 0.000 0.848 145 V CB 1.942 33.731 31.823 -0.056 0.000 0.990 145 V HN 0.938 nan 8.190 nan 0.000 0.430 146 W N 5.628 126.914 121.300 -0.023 0.000 2.411 146 W HA 0.488 5.148 4.660 0.000 0.000 0.317 146 W C -1.294 175.214 176.519 -0.019 0.000 1.030 146 W CA -0.564 56.776 57.345 -0.008 0.000 1.239 146 W CB 1.729 31.198 29.460 0.016 0.000 1.304 146 W HN 0.556 nan 8.180 nan 0.000 0.437 147 D N 4.771 124.813 120.400 -0.597 0.000 2.464 147 D HA 0.334 4.974 4.640 0.000 0.000 0.243 147 D C 0.972 176.628 176.300 -1.074 0.000 1.104 147 D CA -0.004 53.602 54.000 -0.657 0.000 0.883 147 D CB 1.631 42.229 40.800 -0.336 0.000 1.050 147 D HN 0.477 nan 8.370 nan 0.000 0.524 148 A N 4.328 126.425 122.820 -1.205 0.000 2.070 148 A HA -0.151 4.169 4.320 0.000 0.000 0.220 148 A C 2.015 179.378 177.584 -0.367 0.000 1.159 148 A CA 0.911 52.412 52.037 -0.893 0.000 0.656 148 A CB -0.122 18.666 19.000 -0.354 0.000 0.800 148 A HN 0.568 nan 8.150 nan 0.000 0.453 149 R N -0.658 119.681 120.500 -0.269 0.000 2.120 149 R HA -0.101 4.239 4.340 0.000 0.000 0.234 149 R C 1.369 177.661 176.300 -0.014 0.000 1.123 149 R CA 1.761 57.800 56.100 -0.101 0.000 0.975 149 R CB -0.299 29.957 30.300 -0.073 0.000 0.866 149 R HN 0.622 nan 8.270 nan 0.000 0.446 150 V N -3.534 116.369 119.914 -0.019 0.000 3.330 150 V HA 0.294 4.414 4.120 0.000 0.000 0.309 150 V C -0.119 176.135 176.094 0.266 0.000 1.481 150 V CA -0.633 61.812 62.300 0.242 0.000 1.068 150 V CB 0.007 32.020 31.823 0.316 0.000 0.935 150 V HN 0.094 nan 8.190 nan 0.000 0.453 151 K N 0.611 120.991 120.400 -0.033 0.000 3.257 151 K HA -0.189 4.131 4.320 0.000 0.000 0.270 151 K C -0.502 176.195 176.600 0.162 0.000 0.984 151 K CA 0.832 57.151 56.287 0.053 0.000 0.739 151 K CB -1.107 31.594 32.500 0.334 0.000 1.351 151 K HN 0.549 nan 8.250 nan 0.000 0.463 152 L N 1.264 122.401 121.223 -0.143 0.000 2.319 152 L HA 0.513 4.853 4.340 0.000 0.000 0.281 152 L C -1.194 175.735 176.870 0.098 0.000 1.005 152 L CA -0.785 53.939 54.840 -0.194 0.000 0.828 152 L CB 1.403 43.039 42.059 -0.705 0.000 1.227 152 L HN 0.201 nan 8.230 nan 0.000 0.415 153 L N 5.580 126.978 121.223 0.292 0.000 2.287 153 L HA 0.813 5.153 4.340 0.000 0.000 0.287 153 L C -0.198 176.838 176.870 0.276 0.000 1.022 153 L CA 0.311 55.383 54.840 0.387 0.000 0.814 153 L CB 1.561 43.818 42.059 0.329 0.000 1.217 153 L HN 0.856 nan 8.230 nan 0.000 0.420 154 T N 0.965 115.646 114.554 0.211 0.000 2.916 154 T HA 0.865 5.215 4.350 0.000 0.000 0.292 154 T C -0.436 174.326 174.700 0.103 0.000 1.064 154 T CA -0.750 61.428 62.100 0.129 0.000 1.011 154 T CB 1.762 70.643 68.868 0.021 0.000 1.152 154 T HN 0.619 nan 8.240 nan 0.000 0.510 155 S N -0.916 114.750 115.700 -0.056 0.000 2.625 155 S HA 0.379 4.849 4.470 0.000 0.000 0.271 155 S C -0.042 174.499 174.600 -0.099 0.000 1.161 155 S CA -0.622 57.525 58.200 -0.088 0.000 0.820 155 S CB 1.940 65.062 63.200 -0.129 0.000 1.137 155 S HN 0.830 nan 8.310 nan 0.000 0.470 156 Q N 0.056 119.837 119.800 -0.031 0.000 2.324 156 Q HA 0.364 4.704 4.340 0.000 0.000 0.207 156 Q C 0.822 176.922 176.000 0.166 0.000 0.928 156 Q CA 0.413 56.257 55.803 0.068 0.000 0.890 156 Q CB 0.543 29.313 28.738 0.053 0.000 1.001 156 Q HN 0.767 nan 8.270 nan 0.000 0.517 157 G N -0.662 108.200 108.800 0.103 0.000 2.548 157 G HA2 0.219 4.179 3.960 0.000 0.000 0.301 157 G HA3 0.219 4.179 3.960 0.000 0.000 0.301 157 G C -2.673 172.264 174.900 0.062 0.000 1.349 157 G CA -0.909 44.295 45.100 0.174 0.000 0.792 157 G HN -0.329 nan 8.290 nan 0.000 0.481 158 P HA -0.039 nan 4.420 nan 0.000 0.216 158 P C 1.928 179.256 177.300 0.045 0.000 1.153 158 P CA 1.998 65.115 63.100 0.028 0.000 0.858 158 P CB 0.136 31.847 31.700 0.018 0.000 0.789 159 G N -1.383 107.455 108.800 0.063 0.000 2.679 159 G HA2 -0.130 3.830 3.960 0.000 0.000 0.212 159 G HA3 -0.130 3.830 3.960 0.000 0.000 0.212 159 G C 1.066 176.001 174.900 0.059 0.000 1.137 159 G CA 1.175 46.309 45.100 0.058 0.000 0.787 159 G HN 0.395 nan 8.290 nan 0.000 0.534 160 T N -3.110 111.481 114.554 0.061 0.000 3.134 160 T HA 0.567 4.917 4.350 0.000 0.000 0.260 160 T C 2.108 176.868 174.700 0.100 0.000 1.027 160 T CA 0.827 62.969 62.100 0.071 0.000 0.913 160 T CB 0.798 69.699 68.868 0.055 0.000 1.046 160 T HN 0.143 nan 8.240 nan 0.000 0.553 161 A N 1.756 124.630 122.820 0.090 0.000 1.969 161 A HA 0.167 4.487 4.320 0.000 0.000 0.218 161 A C 2.137 179.832 177.584 0.185 0.000 1.169 161 A CA 0.961 53.088 52.037 0.149 0.000 0.635 161 A CB -0.692 18.372 19.000 0.106 0.000 0.810 161 A HN 0.606 nan 8.150 nan 0.000 0.445 162 I N 0.144 120.788 120.570 0.123 0.000 2.179 162 I HA -0.270 3.900 4.170 0.000 0.000 0.242 162 I C 1.940 178.139 176.117 0.137 0.000 1.088 162 I CA 1.779 63.142 61.300 0.105 0.000 1.357 162 I CB -0.645 37.397 38.000 0.070 0.000 1.051 162 I HN 0.294 nan 8.210 nan 0.000 0.409 163 D N 0.906 121.401 120.400 0.158 0.000 2.133 163 D HA -0.256 4.384 4.640 0.000 0.000 0.195 163 D C 1.887 178.327 176.300 0.234 0.000 0.997 163 D CA 1.319 55.435 54.000 0.192 0.000 0.840 163 D CB -0.470 40.430 40.800 0.167 0.000 0.947 163 D HN 0.256 nan 8.370 nan 0.000 0.452 164 F N 1.499 121.485 119.950 0.060 0.000 2.075 164 F HA -0.048 4.480 4.527 0.000 0.000 0.297 164 F C 2.388 178.200 175.800 0.020 0.000 1.113 164 F CA 1.996 60.022 58.000 0.042 0.000 1.218 164 F CB -0.772 38.251 39.000 0.039 0.000 0.984 164 F HN -0.002 nan 8.300 nan 0.000 0.472 165 G N 0.618 109.444 108.800 0.042 0.000 2.422 165 G HA2 -0.221 3.739 3.960 0.000 0.000 0.218 165 G HA3 -0.221 3.739 3.960 0.000 0.000 0.218 165 G C 1.820 176.646 174.900 -0.124 0.000 1.146 165 G CA 1.083 46.117 45.100 -0.111 0.000 0.769 165 G HN 0.447 nan 8.290 nan 0.000 0.547 166 L N -0.163 121.035 121.223 -0.041 0.000 2.083 166 L HA -0.032 4.308 4.340 0.000 0.000 0.209 166 L C 2.760 179.523 176.870 -0.177 0.000 1.083 166 L CA 1.365 56.146 54.840 -0.098 0.000 0.752 166 L CB -0.256 41.838 42.059 0.058 0.000 0.899 166 L HN 0.166 nan 8.230 nan 0.000 0.433 167 K N 0.989 121.363 120.400 -0.043 0.000 2.148 167 K HA -0.095 4.225 4.320 0.000 0.000 0.204 167 K C 1.825 178.267 176.600 -0.263 0.000 1.050 167 K CA 1.306 57.549 56.287 -0.074 0.000 0.942 167 K CB -0.262 32.246 32.500 0.013 0.000 0.724 167 K HN 0.186 nan 8.250 nan 0.000 0.446 168 I N 0.259 120.643 120.570 -0.309 0.000 2.163 168 I HA -0.289 3.882 4.170 0.000 0.000 0.243 168 I C 2.049 178.011 176.117 -0.259 0.000 1.085 168 I CA 1.278 62.383 61.300 -0.325 0.000 1.347 168 I CB -0.279 37.502 38.000 -0.366 0.000 1.044 168 I HN 0.095 nan 8.210 nan 0.000 0.408 169 I N 0.703 121.128 120.570 -0.242 0.000 2.163 169 I HA -0.332 3.838 4.170 0.000 0.000 0.243 169 I C 2.296 178.266 176.117 -0.244 0.000 1.085 169 I CA 1.769 62.937 61.300 -0.220 0.000 1.347 169 I CB -0.512 37.357 38.000 -0.218 0.000 1.044 169 I HN 0.267 nan 8.210 nan 0.000 0.408 170 D N 1.108 121.310 120.400 -0.330 0.000 2.133 170 D HA -0.195 4.445 4.640 0.000 0.000 0.195 170 D C 2.166 178.343 176.300 -0.205 0.000 0.997 170 D CA 1.566 55.394 54.000 -0.286 0.000 0.840 170 D CB -0.062 40.575 40.800 -0.271 0.000 0.947 170 D HN 0.263 nan 8.370 nan 0.000 0.452 171 L N -0.408 120.654 121.223 -0.269 0.000 2.131 171 L HA -0.022 4.318 4.340 0.000 0.000 0.206 171 L C 2.340 179.115 176.870 -0.159 0.000 1.087 171 L CA 0.454 55.128 54.840 -0.277 0.000 0.767 171 L CB -0.178 41.584 42.059 -0.494 0.000 0.917 171 L HN 0.179 nan 8.230 nan 0.000 0.441 172 L N -1.633 119.504 121.223 -0.143 0.000 2.249 172 L HA 0.011 4.351 4.340 0.000 0.000 0.207 172 L C 1.870 178.700 176.870 -0.066 0.000 1.090 172 L CA 0.465 55.255 54.840 -0.083 0.000 0.802 172 L CB 0.068 42.083 42.059 -0.073 0.000 0.947 172 L HN 0.095 nan 8.230 nan 0.000 0.453 173 V N -1.705 118.158 119.914 -0.085 0.000 3.103 173 V HA 0.525 4.645 4.120 0.000 0.000 0.229 173 V C 0.708 176.765 176.094 -0.062 0.000 1.304 173 V CA 0.506 62.766 62.300 -0.067 0.000 1.298 173 V CB 0.868 32.647 31.823 -0.073 0.000 1.093 173 V HN 0.464 nan 8.190 nan 0.000 0.489 174 G N 0.134 108.882 108.800 -0.086 0.000 2.347 174 G HA2 0.021 3.982 3.960 0.000 0.000 0.477 174 G HA3 0.021 3.982 3.960 0.000 0.000 0.477 174 G C 0.034 174.886 174.900 -0.080 0.000 1.349 174 G CA 0.058 45.122 45.100 -0.061 0.000 1.000 174 G HN 0.149 nan 8.290 nan 0.000 0.605 175 R N 0.122 120.614 120.500 -0.013 0.000 2.081 175 R HA -0.073 4.267 4.340 0.000 0.000 0.235 175 R C 2.255 178.581 176.300 0.043 0.000 1.131 175 R CA 2.344 58.471 56.100 0.046 0.000 0.960 175 R CB -0.301 30.089 30.300 0.150 0.000 0.856 175 R HN 0.702 nan 8.270 nan 0.000 0.436 176 E N 0.333 120.555 120.200 0.036 0.000 2.051 176 E HA -0.268 4.082 4.350 0.000 0.000 0.192 176 E C 1.808 178.427 176.600 0.030 0.000 0.991 176 E CA 1.577 58.010 56.400 0.055 0.000 0.799 176 E CB 0.022 29.742 29.700 0.034 0.000 0.748 176 E HN 0.085 nan 8.360 nan 0.000 0.449 177 K N 0.526 120.909 120.400 -0.029 0.000 2.097 177 K HA -0.007 4.313 4.320 0.000 0.000 0.205 177 K C 1.776 178.309 176.600 -0.110 0.000 1.050 177 K CA 1.341 57.591 56.287 -0.062 0.000 0.938 177 K CB -0.490 31.966 32.500 -0.073 0.000 0.718 177 K HN 0.223 nan 8.250 nan 0.000 0.442 178 A N -0.185 122.520 122.820 -0.192 0.000 1.877 178 A HA -0.222 4.098 4.320 0.000 0.000 0.216 178 A C 2.143 179.621 177.584 -0.175 0.000 1.186 178 A CA 2.107 53.938 52.037 -0.344 0.000 0.620 178 A CB -1.060 17.413 19.000 -0.878 0.000 0.822 178 A HN 0.626 nan 8.150 nan 0.000 0.443 179 H N -0.197 118.813 119.070 -0.101 0.000 2.353 179 H HA -0.139 4.417 4.556 0.000 0.000 0.300 179 H C 1.999 177.311 175.328 -0.026 0.000 1.090 179 H CA 2.040 58.087 56.048 -0.003 0.000 1.327 179 H CB -0.178 29.614 29.762 0.049 0.000 1.383 179 H HN 0.653 nan 8.280 nan 0.000 0.508 180 E N -0.297 119.820 120.200 -0.139 0.000 2.058 180 E HA -0.164 4.186 4.350 0.000 0.000 0.194 180 E C 2.228 178.724 176.600 -0.173 0.000 0.997 180 E CA 1.715 58.022 56.400 -0.156 0.000 0.801 180 E CB -0.058 29.607 29.700 -0.059 0.000 0.746 180 E HN 0.381 nan 8.360 nan 0.000 0.450 181 V N 1.312 121.143 119.914 -0.139 0.000 2.307 181 V HA -0.255 3.865 4.120 0.000 0.000 0.245 181 V C 2.532 178.552 176.094 -0.124 0.000 1.045 181 V CA 1.773 64.004 62.300 -0.116 0.000 1.024 181 V CB -0.872 30.889 31.823 -0.103 0.000 0.651 181 V HN 0.468 nan 8.190 nan 0.000 0.449 182 A N 0.919 123.654 122.820 -0.141 0.000 1.917 182 A HA -0.262 4.058 4.320 0.000 0.000 0.219 182 A C 2.524 180.015 177.584 -0.155 0.000 1.182 182 A CA 2.545 54.514 52.037 -0.114 0.000 0.633 182 A CB -0.926 18.034 19.000 -0.068 0.000 0.819 182 A HN 0.721 nan 8.150 nan 0.000 0.448 183 S N -0.191 115.347 115.700 -0.271 0.000 2.469 183 S HA -0.195 4.275 4.470 0.000 0.000 0.238 183 S C 1.537 176.057 174.600 -0.132 0.000 0.998 183 S CA 1.324 59.380 58.200 -0.241 0.000 0.957 183 S CB -0.493 62.485 63.200 -0.370 0.000 0.764 183 S HN 0.752 nan 8.310 nan 0.000 0.514 184 Q N 0.354 120.088 119.800 -0.110 0.000 2.392 184 Q HA 0.388 4.728 4.340 0.000 0.000 0.203 184 Q C 1.645 177.614 176.000 -0.052 0.000 0.917 184 Q CA 0.264 56.024 55.803 -0.070 0.000 0.939 184 Q CB -0.231 28.471 28.738 -0.061 0.000 1.063 184 Q HN 0.501 nan 8.270 nan 0.000 0.516 185 L N -0.442 120.750 121.223 -0.053 0.000 2.416 185 L HA 0.099 4.439 4.340 0.000 0.000 0.216 185 L C 0.308 177.162 176.870 -0.027 0.000 1.098 185 L CA -0.179 54.640 54.840 -0.034 0.000 0.840 185 L CB 0.448 42.490 42.059 -0.029 0.000 0.981 185 L HN -0.067 nan 8.230 nan 0.000 0.462 186 V N 0.350 120.245 119.914 -0.032 0.000 6.110 186 V HA -0.269 3.851 4.120 0.000 0.000 0.322 186 V C 0.340 176.422 176.094 -0.019 0.000 0.518 186 V CA 1.010 63.295 62.300 -0.024 0.000 0.655 186 V CB -2.421 29.392 31.823 -0.017 0.000 0.283 186 V HN 0.611 nan 8.190 nan 0.000 0.990 187 M N 0.059 119.645 119.600 -0.024 0.000 2.247 187 M HA 0.832 5.312 4.480 0.000 0.000 0.326 187 M C 0.568 176.859 176.300 -0.016 0.000 1.134 187 M CA 0.537 55.829 55.300 -0.014 0.000 1.136 187 M CB 1.341 33.937 32.600 -0.008 0.000 1.454 187 M HN 0.650 nan 8.290 nan 0.000 0.467 188 A N 1.607 124.423 122.820 -0.005 0.000 2.425 188 A HA 0.531 4.851 4.320 0.000 0.000 0.242 188 A C 1.219 178.795 177.584 -0.014 0.000 1.077 188 A CA 0.086 52.119 52.037 -0.006 0.000 0.781 188 A CB 0.024 19.027 19.000 0.005 0.000 1.020 188 A HN 1.147 nan 8.150 nan 0.000 0.494 189 A N 1.582 124.392 122.820 -0.017 0.000 1.978 189 A HA 0.081 4.401 4.320 0.000 0.000 0.220 189 A C 1.881 179.455 177.584 -0.016 0.000 1.170 189 A CA 1.917 53.938 52.037 -0.026 0.000 0.636 189 A CB -0.872 18.117 19.000 -0.018 0.000 0.810 189 A HN 1.525 nan 8.150 nan 0.000 0.448 190 G N -0.790 108.010 108.800 0.001 0.000 3.210 190 G HA2 0.378 4.338 3.960 0.000 0.000 0.220 190 G HA3 0.378 4.338 3.960 0.000 0.000 0.220 190 G C 0.236 175.153 174.900 0.030 0.000 1.200 190 G CA -0.156 44.953 45.100 0.014 0.000 0.834 190 G HN 0.428 nan 8.290 nan 0.000 0.524 191 I N 0.230 120.817 120.570 0.027 0.000 2.354 191 I HA 0.232 4.402 4.170 0.000 0.000 0.292 191 I C -0.456 175.694 176.117 0.055 0.000 0.989 191 I CA -1.367 59.967 61.300 0.056 0.000 1.188 191 I CB 1.507 39.538 38.000 0.052 0.000 1.342 191 I HN 0.013 nan 8.210 nan 0.000 0.457 192 Y N 7.548 127.815 120.300 -0.055 0.000 2.620 192 Y HA -0.034 4.516 4.550 0.000 0.000 0.330 192 Y C 1.232 177.074 175.900 -0.096 0.000 1.186 192 Y CA -0.172 57.848 58.100 -0.133 0.000 1.467 192 Y CB 0.489 38.819 38.460 -0.217 0.000 1.262 192 Y HN 0.681 nan 8.280 nan 0.000 0.550 193 N N 4.222 122.513 118.700 -0.681 0.000 2.214 193 N HA -0.047 4.693 4.740 0.000 0.000 0.214 193 N C -0.598 174.777 175.510 -0.225 0.000 1.132 193 N CA -0.088 52.764 53.050 -0.331 0.000 0.856 193 N CB -0.684 37.656 38.487 -0.246 0.000 1.020 193 N HN 0.823 nan 8.380 nan 0.000 0.509 194 Y N -0.624 119.125 120.300 -0.918 0.000 4.272 194 Y HA -0.338 4.212 4.550 0.000 0.000 0.232 194 Y C 0.582 176.416 175.900 -0.110 0.000 1.149 194 Y CA 0.735 58.619 58.100 -0.360 0.000 1.961 194 Y CB -2.877 35.557 38.460 -0.043 0.000 1.611 194 Y HN 0.466 nan 8.280 nan 0.000 0.682 195 Y N -0.849 119.253 120.300 -0.330 0.000 2.965 195 Y HA 0.667 5.217 4.550 0.000 0.000 0.497 195 Y C 1.074 176.878 175.900 -0.159 0.000 1.444 195 Y CA -0.340 57.560 58.100 -0.334 0.000 2.064 195 Y CB 0.428 38.726 38.460 -0.270 0.000 1.739 195 Y HN 0.108 nan 8.280 nan 0.000 0.690 196 E N 0.000 119.877 120.200 -0.538 0.000 2.725 196 E HA 0.000 4.350 4.350 0.000 0.000 0.291 196 E CA 0.000 56.027 56.400 -0.622 0.000 0.976 196 E CB 0.000 29.550 29.700 -0.251 0.000 0.812 196 E HN 0.000 nan 8.360 nan 0.000 0.440