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 3mk3_1_y DATA FIRST_RESID 1 DATA SEQUENCE MNIIKANVAA PDARVAITIA RFNQFINDSL LDGAVDALTR IGQVKDDNIT DATA SEQUENCE VVWVPGAYEL PLATEALAKS GKYDAVVALG TVIRGGTAHF EYVAGGASNG DATA SEQUENCE LASVAQDSGV PVAFGVLTTE SIEQAIERAG TKAGNKGAEA ALTALEMINV DATA SEQUENCE LKAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 N N 5.027 123.726 118.700 -0.001 0.000 2.509 2 N HA 0.810 5.550 4.740 -0.000 0.000 0.287 2 N C -1.358 174.152 175.510 -0.001 0.000 1.121 2 N CA -0.693 52.356 53.050 -0.001 0.000 0.977 2 N CB 1.616 40.103 38.487 -0.001 0.000 1.167 2 N HN 0.640 nan 8.380 nan 0.000 0.476 3 I N 1.006 121.576 120.570 -0.001 0.000 2.730 3 I HA 0.362 4.532 4.170 -0.000 0.000 0.298 3 I C -0.703 175.414 176.117 -0.000 0.000 1.089 3 I CA -1.003 60.297 61.300 -0.000 0.000 1.041 3 I CB 2.194 40.194 38.000 -0.000 0.000 1.235 3 I HN 0.514 nan 8.210 nan 0.000 0.423 4 I N 5.298 125.868 120.570 -0.000 0.000 2.390 4 I HA 0.347 4.517 4.170 -0.000 0.000 0.283 4 I C -0.626 175.491 176.117 0.000 0.000 1.016 4 I CA -0.673 60.627 61.300 0.000 0.000 1.151 4 I CB 1.092 39.092 38.000 -0.000 0.000 1.293 4 I HN 0.375 nan 8.210 nan 0.000 0.458 5 K N 5.523 125.923 120.400 0.000 0.000 2.323 5 K HA 0.767 5.087 4.320 -0.000 0.000 0.259 5 K C -0.509 176.092 176.600 0.001 0.000 0.947 5 K CA -0.532 55.755 56.287 0.001 0.000 0.819 5 K CB 2.885 35.385 32.500 0.001 0.000 1.109 5 K HN 0.630 nan 8.250 nan 0.000 0.429 6 A N 2.745 125.565 122.820 0.001 0.000 2.256 6 A HA 0.363 4.683 4.320 -0.000 0.000 0.318 6 A C -0.386 177.199 177.584 0.002 0.000 1.103 6 A CA -0.697 51.341 52.037 0.002 0.000 0.860 6 A CB 0.692 19.693 19.000 0.002 0.000 1.182 6 A HN 0.872 nan 8.150 nan 0.000 0.501 7 N N -0.718 117.983 118.700 0.002 0.000 2.404 7 N HA 0.368 5.108 4.740 -0.000 0.000 0.297 7 N C 0.654 176.165 175.510 0.002 0.000 1.163 7 N CA -0.067 52.984 53.050 0.002 0.000 0.864 7 N CB 1.942 40.430 38.487 0.001 0.000 1.247 7 N HN 0.477 nan 8.380 nan 0.000 0.510 8 V N -0.734 119.180 119.914 0.001 0.000 3.235 8 V HA 0.361 4.481 4.120 -0.000 0.000 0.259 8 V C 0.906 177.000 176.094 0.001 0.000 1.133 8 V CA 0.195 62.496 62.300 0.001 0.000 1.128 8 V CB -0.746 31.077 31.823 -0.000 0.000 0.757 8 V HN 0.588 nan 8.190 nan 0.000 0.469 9 A N 0.703 123.524 122.820 0.001 0.000 2.409 9 A HA 0.781 5.101 4.320 -0.000 0.000 0.262 9 A C 0.403 177.988 177.584 0.003 0.000 1.113 9 A CA 0.476 52.514 52.037 0.002 0.000 0.790 9 A CB 0.050 19.051 19.000 0.002 0.000 1.046 9 A HN 1.732 nan 8.150 nan 0.000 0.496 10 A N 4.623 127.445 122.820 0.004 0.000 2.913 10 A HA 0.575 4.894 4.320 -0.000 0.000 0.284 10 A C -2.105 175.483 177.584 0.007 0.000 1.273 10 A CA -0.478 51.563 52.037 0.005 0.000 0.899 10 A CB 0.577 19.581 19.000 0.007 0.000 1.444 10 A HN 0.511 nan 8.150 nan 0.000 0.586 11 P HA -0.048 nan 4.420 nan 0.000 0.218 11 P C 0.266 177.571 177.300 0.008 0.000 1.152 11 P CA 1.120 64.225 63.100 0.007 0.000 0.826 11 P CB 0.258 31.961 31.700 0.005 0.000 0.790 12 D N 0.012 120.416 120.400 0.007 0.000 2.323 12 D HA 0.181 4.821 4.640 -0.000 0.000 0.239 12 D C 0.795 177.100 176.300 0.010 0.000 1.129 12 D CA 0.213 54.217 54.000 0.006 0.000 0.865 12 D CB -0.160 40.642 40.800 0.003 0.000 0.913 12 D HN 0.166 nan 8.370 nan 0.000 0.517 13 A N 0.293 123.122 122.820 0.015 0.000 2.302 13 A HA 0.725 5.045 4.320 -0.000 0.000 0.285 13 A C 0.599 178.206 177.584 0.038 0.000 1.105 13 A CA -0.498 51.554 52.037 0.024 0.000 0.816 13 A CB 0.597 19.612 19.000 0.025 0.000 1.067 13 A HN 0.205 nan 8.150 nan 0.000 0.489 14 R N 0.908 121.443 120.500 0.059 0.000 2.360 14 R HA 0.640 4.980 4.340 -0.000 0.000 0.318 14 R C -1.241 175.177 176.300 0.197 0.000 0.950 14 R CA -0.421 55.746 56.100 0.111 0.000 0.837 14 R CB 0.793 31.137 30.300 0.073 0.000 1.165 14 R HN 0.962 nan 8.270 nan 0.000 0.458 15 V N 1.119 121.128 119.914 0.159 0.000 2.680 15 V HA 0.883 5.003 4.120 -0.000 0.000 0.309 15 V C 0.113 176.170 176.094 -0.063 0.000 1.052 15 V CA -0.970 61.373 62.300 0.072 0.000 0.908 15 V CB 1.972 33.801 31.823 0.009 0.000 1.001 15 V HN 1.128 nan 8.190 nan 0.000 0.431 16 A N 5.193 127.847 122.820 -0.277 0.000 2.318 16 A HA 0.883 5.203 4.320 -0.000 0.000 0.324 16 A C -0.783 176.621 177.584 -0.301 0.000 1.170 16 A CA -0.510 51.226 52.037 -0.502 0.000 0.810 16 A CB 0.655 19.019 19.000 -1.060 0.000 1.198 16 A HN 0.756 nan 8.150 nan 0.000 0.484 17 I N 2.357 122.769 120.570 -0.263 0.000 2.354 17 I HA 0.353 4.523 4.170 -0.000 0.000 0.292 17 I C 0.167 176.120 176.117 -0.273 0.000 0.989 17 I CA -0.348 60.809 61.300 -0.238 0.000 1.188 17 I CB 2.219 40.084 38.000 -0.225 0.000 1.342 17 I HN 0.714 nan 8.210 nan 0.000 0.457 18 T N 4.996 119.402 114.554 -0.248 0.000 2.758 18 T HA 0.660 5.010 4.350 -0.000 0.000 0.285 18 T C -0.369 174.164 174.700 -0.279 0.000 0.981 18 T CA -0.577 61.379 62.100 -0.240 0.000 0.965 18 T CB 1.272 70.042 68.868 -0.164 0.000 0.927 18 T HN 0.295 nan 8.240 nan 0.000 0.448 19 I N 2.279 122.618 120.570 -0.385 0.000 2.530 19 I HA 0.579 4.749 4.170 -0.000 0.000 0.297 19 I C 0.301 176.317 176.117 -0.167 0.000 1.011 19 I CA -1.393 59.665 61.300 -0.403 0.000 1.107 19 I CB 1.996 39.477 38.000 -0.864 0.000 1.285 19 I HN 0.867 nan 8.210 nan 0.000 0.436 20 A N 5.990 128.791 122.820 -0.033 0.000 2.328 20 A HA 0.337 4.657 4.320 -0.000 0.000 0.284 20 A C 1.163 178.926 177.584 0.300 0.000 1.160 20 A CA -0.556 51.564 52.037 0.138 0.000 0.818 20 A CB 0.362 19.431 19.000 0.116 0.000 1.087 20 A HN 0.922 nan 8.150 nan 0.000 0.504 21 R N 2.467 123.223 120.500 0.426 0.000 2.153 21 R HA 0.009 4.349 4.340 -0.000 0.000 0.218 21 R C 0.133 176.660 176.300 0.379 0.000 1.072 21 R CA 0.215 56.597 56.100 0.470 0.000 0.990 21 R CB -0.188 30.296 30.300 0.307 0.000 0.889 21 R HN 0.464 nan 8.270 nan 0.000 0.452 22 F N 3.828 123.873 119.950 0.159 0.000 2.602 22 F HA 0.044 4.571 4.527 -0.000 0.000 0.385 22 F C 0.112 175.991 175.800 0.131 0.000 1.063 22 F CA 0.031 58.106 58.000 0.124 0.000 1.233 22 F CB -0.098 38.970 39.000 0.113 0.000 1.067 22 F HN 0.287 nan 8.300 nan 0.000 0.564 23 N N 2.601 121.658 118.700 0.595 0.000 2.829 23 N HA -0.279 4.461 4.740 -0.000 0.000 0.250 23 N C 1.369 177.040 175.510 0.267 0.000 1.090 23 N CA 1.202 54.414 53.050 0.270 0.000 0.781 23 N CB -1.349 37.153 38.487 0.025 0.000 1.124 23 N HN 0.854 nan 8.380 nan 0.000 0.559 24 Q N -0.798 119.184 119.800 0.304 0.000 2.234 24 Q HA -0.145 4.195 4.340 -0.000 0.000 0.206 24 Q C 1.793 177.935 176.000 0.237 0.000 0.980 24 Q CA 1.488 57.460 55.803 0.283 0.000 0.869 24 Q CB -0.516 28.383 28.738 0.268 0.000 0.912 24 Q HN 0.465 nan 8.270 nan 0.000 0.436 25 F N 0.923 120.940 119.950 0.112 0.000 2.184 25 F HA -0.210 4.317 4.527 -0.000 0.000 0.301 25 F C 1.565 177.405 175.800 0.067 0.000 1.076 25 F CA 1.629 59.676 58.000 0.079 0.000 1.295 25 F CB 0.044 39.084 39.000 0.067 0.000 1.026 25 F HN 0.114 nan 8.300 nan 0.000 0.494 26 I N -0.637 120.101 120.570 0.280 0.000 2.729 26 I HA -0.177 3.993 4.170 -0.000 0.000 0.256 26 I C 1.893 178.051 176.117 0.068 0.000 1.115 26 I CA 0.413 61.810 61.300 0.161 0.000 1.446 26 I CB -0.466 37.640 38.000 0.176 0.000 1.176 26 I HN -0.035 nan 8.210 nan 0.000 0.446 27 N N 1.169 119.926 118.700 0.095 0.000 2.258 27 N HA -0.206 4.534 4.740 -0.000 0.000 0.187 27 N C 1.271 176.813 175.510 0.053 0.000 1.012 27 N CA 1.320 54.405 53.050 0.059 0.000 0.870 27 N CB -0.449 38.096 38.487 0.097 0.000 0.977 27 N HN 0.330 nan 8.380 nan 0.000 0.434 28 D N 0.036 120.489 120.400 0.089 0.000 2.092 28 D HA -0.102 4.538 4.640 -0.000 0.000 0.193 28 D C 1.890 178.194 176.300 0.006 0.000 0.994 28 D CA 0.904 54.953 54.000 0.081 0.000 0.828 28 D CB -0.413 40.410 40.800 0.038 0.000 0.963 28 D HN 0.107 nan 8.370 nan 0.000 0.450 29 S N -0.337 115.340 115.700 -0.038 0.000 2.382 29 S HA -0.114 4.356 4.470 -0.000 0.000 0.228 29 S C 1.912 176.492 174.600 -0.033 0.000 1.027 29 S CA 0.306 58.480 58.200 -0.044 0.000 0.991 29 S CB -0.240 62.925 63.200 -0.058 0.000 0.823 29 S HN 0.039 nan 8.310 nan 0.000 0.469 30 L N 1.323 122.527 121.223 -0.032 0.000 2.013 30 L HA -0.064 4.276 4.340 -0.000 0.000 0.212 30 L C 2.209 179.040 176.870 -0.065 0.000 1.073 30 L CA 1.515 56.326 54.840 -0.048 0.000 0.753 30 L CB -1.080 40.944 42.059 -0.058 0.000 0.890 30 L HN 0.373 nan 8.230 nan 0.000 0.432 31 L N -0.421 120.762 121.223 -0.068 0.000 1.948 31 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 31 L C 2.189 179.029 176.870 -0.050 0.000 1.074 31 L CA 1.914 56.704 54.840 -0.084 0.000 0.753 31 L CB -1.295 40.715 42.059 -0.081 0.000 0.888 31 L HN 0.306 nan 8.230 nan 0.000 0.432 32 D N -0.157 120.228 120.400 -0.024 0.000 2.242 32 D HA -0.257 4.383 4.640 -0.000 0.000 0.190 32 D C 2.026 178.311 176.300 -0.024 0.000 1.012 32 D CA 1.711 55.700 54.000 -0.017 0.000 0.875 32 D CB -0.866 39.925 40.800 -0.015 0.000 0.922 32 D HN 0.580 nan 8.370 nan 0.000 0.448 33 G N 0.506 109.289 108.800 -0.029 0.000 2.433 33 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.216 33 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.216 33 G C 1.750 176.631 174.900 -0.032 0.000 1.186 33 G CA 1.763 46.846 45.100 -0.028 0.000 0.779 33 G HN 0.473 nan 8.290 nan 0.000 0.543 34 A N 0.236 123.029 122.820 -0.045 0.000 1.858 34 A HA 0.021 4.341 4.320 -0.000 0.000 0.216 34 A C 2.651 180.209 177.584 -0.043 0.000 1.190 34 A CA 2.317 54.324 52.037 -0.051 0.000 0.617 34 A CB -0.874 18.080 19.000 -0.076 0.000 0.827 34 A HN 0.364 nan 8.150 nan 0.000 0.443 35 V N 0.781 120.669 119.914 -0.043 0.000 2.231 35 V HA -0.354 3.766 4.120 -0.000 0.000 0.248 35 V C 2.333 178.416 176.094 -0.019 0.000 1.054 35 V CA 2.723 65.005 62.300 -0.030 0.000 1.015 35 V CB -1.268 30.542 31.823 -0.022 0.000 0.638 35 V HN 0.774 nan 8.190 nan 0.000 0.444 36 D N 0.448 120.838 120.400 -0.016 0.000 2.127 36 D HA -0.242 4.398 4.640 -0.000 0.000 0.190 36 D C 2.079 178.372 176.300 -0.012 0.000 1.000 36 D CA 2.034 56.027 54.000 -0.011 0.000 0.839 36 D CB -0.307 40.486 40.800 -0.011 0.000 0.955 36 D HN 0.401 nan 8.370 nan 0.000 0.446 37 A N 0.307 123.118 122.820 -0.015 0.000 1.869 37 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 37 A C 2.485 180.062 177.584 -0.012 0.000 1.203 37 A CA 2.000 54.029 52.037 -0.014 0.000 0.638 37 A CB -1.302 17.688 19.000 -0.018 0.000 0.831 37 A HN 0.434 nan 8.150 nan 0.000 0.450 38 L N -0.657 120.557 121.223 -0.015 0.000 1.963 38 L HA -0.282 4.058 4.340 -0.000 0.000 0.220 38 L C 3.153 180.020 176.870 -0.006 0.000 1.076 38 L CA 2.523 57.356 54.840 -0.012 0.000 0.772 38 L CB -1.188 40.862 42.059 -0.016 0.000 0.892 38 L HN 0.770 nan 8.230 nan 0.000 0.435 39 T N -1.939 112.612 114.554 -0.005 0.000 2.612 39 T HA -0.290 4.060 4.350 -0.000 0.000 0.259 39 T C 1.941 176.641 174.700 -0.001 0.000 1.065 39 T CA 1.316 63.416 62.100 -0.001 0.000 1.167 39 T CB -0.549 68.319 68.868 0.000 0.000 0.863 39 T HN 0.260 nan 8.240 nan 0.000 0.407 40 R N 0.396 120.895 120.500 -0.002 0.000 2.105 40 R HA -0.069 4.271 4.340 -0.000 0.000 0.239 40 R C 2.270 178.569 176.300 -0.002 0.000 1.135 40 R CA 1.719 57.818 56.100 -0.002 0.000 0.967 40 R CB -0.270 30.029 30.300 -0.002 0.000 0.861 40 R HN 0.470 nan 8.270 nan 0.000 0.442 41 I N -0.733 119.835 120.570 -0.003 0.000 2.685 41 I HA 0.068 4.238 4.170 -0.000 0.000 0.251 41 I C 2.228 178.344 176.117 -0.001 0.000 1.102 41 I CA 1.268 62.566 61.300 -0.002 0.000 1.442 41 I CB -1.153 36.844 38.000 -0.003 0.000 1.194 41 I HN 0.355 nan 8.210 nan 0.000 0.448 42 G N -0.345 108.454 108.800 -0.002 0.000 2.920 42 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.208 42 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.208 42 G C 0.827 175.728 174.900 0.002 0.000 1.159 42 G CA 0.124 45.224 45.100 -0.000 0.000 0.784 42 G HN 0.365 nan 8.290 nan 0.000 0.535 43 Q N -1.548 118.253 119.800 0.002 0.000 2.452 43 Q HA -0.167 4.172 4.340 -0.000 0.000 0.248 43 Q C 0.437 176.440 176.000 0.005 0.000 0.874 43 Q CA 0.414 56.219 55.803 0.003 0.000 1.208 43 Q CB -2.183 26.556 28.738 0.003 0.000 1.569 43 Q HN 0.277 nan 8.270 nan 0.000 0.579 44 V N 1.354 121.271 119.914 0.005 0.000 2.529 44 V HA 0.068 4.188 4.120 -0.000 0.000 0.292 44 V C 0.896 176.996 176.094 0.010 0.000 1.028 44 V CA -0.043 62.262 62.300 0.009 0.000 1.074 44 V CB 1.112 32.940 31.823 0.009 0.000 0.958 44 V HN 0.036 nan 8.190 nan 0.000 0.481 45 K N 4.688 125.095 120.400 0.013 0.000 2.379 45 K HA 0.070 4.390 4.320 -0.000 0.000 0.284 45 K C 0.999 177.609 176.600 0.017 0.000 1.044 45 K CA -0.138 56.157 56.287 0.013 0.000 0.974 45 K CB 0.737 33.245 32.500 0.012 0.000 0.962 45 K HN 0.847 nan 8.250 nan 0.000 0.474 46 D N 1.859 122.269 120.400 0.015 0.000 2.338 46 D HA -0.112 4.528 4.640 -0.000 0.000 0.239 46 D C 0.042 176.357 176.300 0.024 0.000 1.095 46 D CA 0.224 54.235 54.000 0.018 0.000 0.888 46 D CB 0.019 40.827 40.800 0.014 0.000 0.899 46 D HN 0.572 nan 8.370 nan 0.000 0.525 47 D N -1.086 119.329 120.400 0.026 0.000 2.369 47 D HA -0.007 4.633 4.640 -0.000 0.000 0.211 47 D C 1.034 177.361 176.300 0.043 0.000 1.077 47 D CA -0.323 53.697 54.000 0.032 0.000 0.842 47 D CB -0.043 40.772 40.800 0.025 0.000 0.947 47 D HN -0.125 nan 8.370 nan 0.000 0.509 48 N N 0.331 119.058 118.700 0.045 0.000 2.280 48 N HA 0.161 4.901 4.740 -0.000 0.000 0.192 48 N C -0.100 175.465 175.510 0.093 0.000 1.109 48 N CA 0.081 53.171 53.050 0.066 0.000 0.855 48 N CB 1.083 39.599 38.487 0.048 0.000 0.974 48 N HN 0.339 nan 8.380 nan 0.000 0.482 49 I N 1.425 122.031 120.570 0.060 0.000 2.315 49 I HA 0.090 4.260 4.170 -0.000 0.000 0.291 49 I C 0.362 176.503 176.117 0.040 0.000 1.006 49 I CA -0.260 61.062 61.300 0.037 0.000 1.265 49 I CB 1.255 39.260 38.000 0.009 0.000 1.387 49 I HN -0.108 nan 8.210 nan 0.000 0.475 50 T N 4.281 118.845 114.554 0.016 0.000 2.863 50 T HA 0.675 5.025 4.350 -0.000 0.000 0.285 50 T C -0.817 173.824 174.700 -0.098 0.000 1.009 50 T CA -0.636 61.466 62.100 0.003 0.000 0.989 50 T CB 1.818 70.743 68.868 0.096 0.000 1.004 50 T HN 0.189 nan 8.240 nan 0.000 0.455 51 V N 4.011 123.886 119.914 -0.066 0.000 2.444 51 V HA 0.572 4.692 4.120 -0.000 0.000 0.294 51 V C -0.546 175.480 176.094 -0.113 0.000 1.022 51 V CA -0.707 61.510 62.300 -0.139 0.000 0.850 51 V CB 1.835 33.587 31.823 -0.119 0.000 0.992 51 V HN 0.911 nan 8.190 nan 0.000 0.426 52 V N 4.297 124.094 119.914 -0.196 0.000 2.350 52 V HA 0.380 4.500 4.120 -0.000 0.000 0.285 52 V C -0.896 175.124 176.094 -0.124 0.000 1.014 52 V CA -0.785 61.463 62.300 -0.086 0.000 0.831 52 V CB 1.362 33.141 31.823 -0.074 0.000 1.000 52 V HN 0.895 nan 8.190 nan 0.000 0.433 53 W N 5.133 126.426 121.300 -0.011 0.000 2.388 53 W HA 0.536 5.196 4.660 -0.000 0.000 0.308 53 W C 0.296 176.821 176.519 0.009 0.000 1.263 53 W CA -0.453 56.892 57.345 0.001 0.000 1.286 53 W CB 1.112 30.577 29.460 0.009 0.000 1.294 53 W HN 0.529 nan 8.180 nan 0.000 0.493 54 V N 3.273 123.301 119.914 0.189 0.000 2.713 54 V HA 0.511 4.631 4.120 -0.000 0.000 0.307 54 V C -1.458 174.753 176.094 0.196 0.000 1.052 54 V CA -2.288 60.103 62.300 0.152 0.000 0.967 54 V CB 1.566 33.438 31.823 0.081 0.000 1.019 54 V HN 0.308 nan 8.190 nan 0.000 0.459 55 P HA 0.051 nan 4.420 nan 0.000 0.210 55 P C 0.751 178.190 177.300 0.232 0.000 1.191 55 P CA 1.627 64.830 63.100 0.172 0.000 0.917 55 P CB -0.023 31.751 31.700 0.123 0.000 0.778 56 G N -1.833 107.107 108.800 0.233 0.000 2.491 56 G HA2 0.442 4.402 3.960 -0.000 0.000 0.327 56 G HA3 0.442 4.402 3.960 -0.000 0.000 0.327 56 G C 0.958 175.985 174.900 0.213 0.000 1.189 56 G CA 0.135 45.413 45.100 0.298 0.000 0.956 56 G HN 0.209 nan 8.290 nan 0.000 0.491 57 A N -0.573 122.356 122.820 0.182 0.000 2.066 57 A HA 0.011 4.330 4.320 -0.000 0.000 0.218 57 A C 1.869 179.524 177.584 0.119 0.000 1.157 57 A CA 1.214 53.307 52.037 0.093 0.000 0.670 57 A CB -0.575 18.444 19.000 0.031 0.000 0.804 57 A HN 0.737 nan 8.150 nan 0.000 0.453 58 Y N 1.557 121.882 120.300 0.042 0.000 2.333 58 Y HA -0.174 4.376 4.550 -0.000 0.000 0.290 58 Y C 1.920 177.841 175.900 0.034 0.000 1.144 58 Y CA 1.850 59.968 58.100 0.031 0.000 1.228 58 Y CB 0.130 38.620 38.460 0.050 0.000 0.985 58 Y HN 0.438 nan 8.280 nan 0.000 0.542 59 E N -0.145 120.075 120.200 0.033 0.000 2.299 59 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 59 E C 2.340 178.900 176.600 -0.067 0.000 0.998 59 E CA 0.454 56.829 56.400 -0.041 0.000 0.851 59 E CB -0.557 29.175 29.700 0.053 0.000 0.795 59 E HN 0.508 nan 8.360 nan 0.000 0.492 60 L N 1.080 122.274 121.223 -0.048 0.000 2.034 60 L HA -0.220 4.120 4.340 -0.000 0.000 0.217 60 L C -0.443 176.384 176.870 -0.071 0.000 1.077 60 L CA 1.974 56.778 54.840 -0.059 0.000 0.769 60 L CB -1.949 40.074 42.059 -0.060 0.000 0.890 60 L HN 0.145 nan 8.230 nan 0.000 0.435 61 P HA -0.223 nan 4.420 nan 0.000 0.210 61 P C 2.003 179.259 177.300 -0.073 0.000 1.189 61 P CA 1.277 64.328 63.100 -0.082 0.000 0.920 61 P CB -0.038 31.590 31.700 -0.119 0.000 0.782 62 L N -0.990 120.178 121.223 -0.092 0.000 2.030 62 L HA -0.340 4.000 4.340 -0.000 0.000 0.222 62 L C 2.241 179.089 176.870 -0.037 0.000 1.082 62 L CA 2.477 57.281 54.840 -0.061 0.000 0.785 62 L CB -1.150 40.872 42.059 -0.062 0.000 0.895 62 L HN -0.020 nan 8.230 nan 0.000 0.439 63 A N -0.541 122.256 122.820 -0.038 0.000 1.865 63 A HA -0.296 4.024 4.320 -0.000 0.000 0.217 63 A C 2.314 179.874 177.584 -0.040 0.000 1.191 63 A CA 2.880 54.899 52.037 -0.030 0.000 0.623 63 A CB -1.187 17.793 19.000 -0.033 0.000 0.826 63 A HN 0.636 nan 8.150 nan 0.000 0.444 64 T N -1.989 112.533 114.554 -0.053 0.000 2.867 64 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 64 T C 1.726 176.411 174.700 -0.026 0.000 1.057 64 T CA 1.656 63.723 62.100 -0.055 0.000 1.136 64 T CB -0.349 68.484 68.868 -0.059 0.000 0.874 64 T HN 0.636 nan 8.240 nan 0.000 0.466 65 E N 1.376 121.563 120.200 -0.021 0.000 2.023 65 E HA -0.154 4.196 4.350 -0.000 0.000 0.196 65 E C 2.527 179.133 176.600 0.010 0.000 1.003 65 E CA 1.281 57.677 56.400 -0.007 0.000 0.809 65 E CB -0.655 29.036 29.700 -0.015 0.000 0.755 65 E HN 0.638 nan 8.360 nan 0.000 0.449 66 A N 1.362 124.188 122.820 0.010 0.000 1.884 66 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 66 A C 2.300 179.921 177.584 0.062 0.000 1.197 66 A CA 1.923 53.978 52.037 0.029 0.000 0.637 66 A CB -1.009 18.006 19.000 0.026 0.000 0.827 66 A HN 0.384 nan 8.150 nan 0.000 0.450 67 L N -1.250 120.010 121.223 0.062 0.000 2.083 67 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 67 L C 3.067 180.053 176.870 0.194 0.000 1.083 67 L CA 1.186 56.112 54.840 0.142 0.000 0.752 67 L CB -0.661 41.376 42.059 -0.036 0.000 0.899 67 L HN 0.494 nan 8.230 nan 0.000 0.433 68 A N -0.314 122.563 122.820 0.095 0.000 1.898 68 A HA -0.115 4.205 4.320 -0.000 0.000 0.214 68 A C 2.309 179.931 177.584 0.065 0.000 1.183 68 A CA 0.969 53.056 52.037 0.084 0.000 0.622 68 A CB -0.180 18.845 19.000 0.042 0.000 0.824 68 A HN 0.179 nan 8.150 nan 0.000 0.444 69 K N 0.341 120.769 120.400 0.047 0.000 2.147 69 K HA -0.111 4.209 4.320 -0.000 0.000 0.205 69 K C 2.260 178.878 176.600 0.031 0.000 1.049 69 K CA 1.309 57.614 56.287 0.031 0.000 0.936 69 K CB -0.631 31.882 32.500 0.023 0.000 0.722 69 K HN 0.514 nan 8.250 nan 0.000 0.446 70 S N 0.136 115.866 115.700 0.049 0.000 2.402 70 S HA -0.172 4.298 4.470 -0.000 0.000 0.233 70 S C 1.659 176.253 174.600 -0.010 0.000 1.030 70 S CA 2.105 60.323 58.200 0.030 0.000 1.003 70 S CB -0.414 62.828 63.200 0.070 0.000 0.813 70 S HN 0.552 nan 8.310 nan 0.000 0.477 71 G N 1.053 109.857 108.800 0.008 0.000 2.220 71 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.269 71 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.269 71 G C 0.887 175.735 174.900 -0.088 0.000 0.977 71 G CA 0.889 45.977 45.100 -0.020 0.000 0.634 71 G HN 0.609 nan 8.290 nan 0.000 0.539 72 K N -0.479 119.797 120.400 -0.206 0.000 2.362 72 K HA 0.038 4.358 4.320 -0.000 0.000 0.200 72 K C 0.037 176.295 176.600 -0.571 0.000 1.046 72 K CA 0.743 56.752 56.287 -0.464 0.000 0.952 72 K CB -0.079 31.989 32.500 -0.719 0.000 0.753 72 K HN 0.498 nan 8.250 nan 0.000 0.466 73 Y N -0.140 120.155 120.300 -0.007 0.000 2.468 73 Y HA 0.188 4.738 4.550 -0.000 0.000 0.342 73 Y C 0.691 176.586 175.900 -0.009 0.000 1.021 73 Y CA -1.103 56.992 58.100 -0.009 0.000 1.079 73 Y CB 1.597 40.050 38.460 -0.012 0.000 1.226 73 Y HN -0.103 nan 8.280 nan 0.000 0.460 74 D N 1.215 121.705 120.400 0.151 0.000 2.323 74 D HA 0.294 4.934 4.640 -0.000 0.000 0.209 74 D C 0.052 176.392 176.300 0.066 0.000 0.973 74 D CA 0.779 54.826 54.000 0.078 0.000 0.874 74 D CB 0.546 41.377 40.800 0.052 0.000 0.930 74 D HN 0.536 nan 8.370 nan 0.000 0.521 75 A N -0.074 122.792 122.820 0.077 0.000 2.590 75 A HA 0.446 4.766 4.320 -0.000 0.000 0.294 75 A C -1.549 176.033 177.584 -0.005 0.000 1.046 75 A CA -0.621 51.435 52.037 0.032 0.000 0.684 75 A CB 1.171 20.181 19.000 0.016 0.000 1.279 75 A HN -0.108 nan 8.150 nan 0.000 0.415 76 V N 1.217 121.112 119.914 -0.033 0.000 2.495 76 V HA 0.554 4.674 4.120 -0.000 0.000 0.298 76 V C -0.270 175.778 176.094 -0.077 0.000 1.031 76 V CA -0.664 61.582 62.300 -0.089 0.000 0.871 76 V CB 1.648 33.412 31.823 -0.099 0.000 0.988 76 V HN 0.780 nan 8.190 nan 0.000 0.432 77 V N 3.981 123.832 119.914 -0.104 0.000 2.383 77 V HA 0.672 4.792 4.120 -0.000 0.000 0.275 77 V C 0.549 176.564 176.094 -0.131 0.000 1.036 77 V CA -0.387 61.854 62.300 -0.099 0.000 0.889 77 V CB 1.484 33.248 31.823 -0.099 0.000 0.985 77 V HN 0.986 nan 8.190 nan 0.000 0.459 78 A N 6.541 129.287 122.820 -0.124 0.000 2.253 78 A HA 0.780 5.099 4.320 -0.000 0.000 0.316 78 A C -0.927 176.532 177.584 -0.209 0.000 1.327 78 A CA -0.374 51.569 52.037 -0.157 0.000 0.917 78 A CB 0.244 19.171 19.000 -0.122 0.000 1.162 78 A HN 0.605 nan 8.150 nan 0.000 0.535 79 L N 2.319 123.415 121.223 -0.211 0.000 2.322 79 L HA 0.876 5.216 4.340 -0.000 0.000 0.281 79 L C 0.598 177.355 176.870 -0.188 0.000 1.014 79 L CA 0.168 54.881 54.840 -0.211 0.000 0.815 79 L CB 1.501 43.435 42.059 -0.208 0.000 1.247 79 L HN 0.953 nan 8.230 nan 0.000 0.421 80 G N 0.985 109.678 108.800 -0.178 0.000 2.466 80 G HA2 0.525 4.485 3.960 -0.000 0.000 0.291 80 G HA3 0.525 4.485 3.960 -0.000 0.000 0.291 80 G C -1.592 173.241 174.900 -0.111 0.000 1.460 80 G CA -0.444 44.586 45.100 -0.118 0.000 0.791 80 G HN 0.368 nan 8.290 nan 0.000 0.505 81 T N -0.137 114.376 114.554 -0.068 0.000 2.861 81 T HA 0.614 4.964 4.350 -0.000 0.000 0.287 81 T C -0.841 173.816 174.700 -0.072 0.000 1.003 81 T CA -0.341 61.725 62.100 -0.056 0.000 0.977 81 T CB 1.778 70.634 68.868 -0.021 0.000 0.996 81 T HN 0.668 nan 8.240 nan 0.000 0.448 82 V N 5.063 124.963 119.914 -0.023 0.000 2.419 82 V HA 0.463 4.583 4.120 -0.000 0.000 0.287 82 V C -0.343 175.862 176.094 0.185 0.000 1.017 82 V CA -0.738 61.571 62.300 0.014 0.000 0.844 82 V CB 1.037 32.833 31.823 -0.045 0.000 1.011 82 V HN 0.782 nan 8.190 nan 0.000 0.429 83 I N 3.864 124.503 120.570 0.115 0.000 2.385 83 I HA 0.477 4.647 4.170 -0.000 0.000 0.294 83 I C 0.725 176.916 176.117 0.123 0.000 0.988 83 I CA -0.593 60.769 61.300 0.102 0.000 1.265 83 I CB 1.308 39.312 38.000 0.005 0.000 1.388 83 I HN 0.565 nan 8.210 nan 0.000 0.480 84 R N 3.924 124.326 120.500 -0.164 0.000 2.570 84 R HA 0.307 4.647 4.340 -0.000 0.000 0.277 84 R C 0.189 176.408 176.300 -0.135 0.000 1.039 84 R CA 0.206 56.051 56.100 -0.424 0.000 1.065 84 R CB 0.603 30.344 30.300 -0.931 0.000 0.964 84 R HN 0.885 nan 8.270 nan 0.000 0.428 85 G N 1.350 110.138 108.800 -0.021 0.000 2.990 85 G HA2 0.321 4.281 3.960 -0.000 0.000 0.208 85 G HA3 0.321 4.281 3.960 -0.000 0.000 0.208 85 G C 0.590 175.488 174.900 -0.004 0.000 1.334 85 G CA -0.301 44.806 45.100 0.011 0.000 1.024 85 G HN 0.681 nan 8.290 nan 0.000 0.574 86 G N -1.130 107.680 108.800 0.015 0.000 2.484 86 G HA2 0.240 4.200 3.960 -0.000 0.000 0.218 86 G HA3 0.240 4.200 3.960 -0.000 0.000 0.218 86 G C 0.988 175.906 174.900 0.030 0.000 1.130 86 G CA 1.757 46.864 45.100 0.011 0.000 0.784 86 G HN 0.971 nan 8.290 nan 0.000 0.543 87 T N -3.831 110.762 114.554 0.065 0.000 2.938 87 T HA 0.633 4.983 4.350 -0.000 0.000 0.285 87 T C 1.030 175.810 174.700 0.133 0.000 1.028 87 T CA 0.079 62.236 62.100 0.096 0.000 1.005 87 T CB 1.955 70.893 68.868 0.116 0.000 1.157 87 T HN 0.207 nan 8.240 nan 0.000 0.550 88 A N -0.502 122.404 122.820 0.142 0.000 2.276 88 A HA 0.097 4.416 4.320 -0.000 0.000 0.212 88 A C 1.815 179.481 177.584 0.137 0.000 1.230 88 A CA 0.269 52.370 52.037 0.106 0.000 0.844 88 A CB -1.447 17.582 19.000 0.049 0.000 0.860 88 A HN 1.049 nan 8.150 nan 0.000 0.486 89 H N -0.659 118.503 119.070 0.153 0.000 2.352 89 H HA -0.243 4.313 4.556 -0.000 0.000 0.299 89 H C 1.752 177.151 175.328 0.117 0.000 1.097 89 H CA 2.235 58.387 56.048 0.174 0.000 1.311 89 H CB -0.264 29.577 29.762 0.131 0.000 1.377 89 H HN 0.614 nan 8.280 nan 0.000 0.504 90 F N 1.913 121.869 119.950 0.010 0.000 2.115 90 F HA -0.268 4.259 4.527 -0.000 0.000 0.300 90 F C 2.435 178.144 175.800 -0.152 0.000 1.092 90 F CA 2.196 60.157 58.000 -0.065 0.000 1.245 90 F CB -0.334 38.648 39.000 -0.030 0.000 0.995 90 F HN 0.163 nan 8.300 nan 0.000 0.481 91 E N -0.513 119.556 120.200 -0.218 0.000 2.051 91 E HA -0.220 4.130 4.350 -0.000 0.000 0.192 91 E C 1.956 178.244 176.600 -0.519 0.000 0.991 91 E CA 2.100 58.224 56.400 -0.460 0.000 0.799 91 E CB -0.502 28.852 29.700 -0.577 0.000 0.748 91 E HN 0.635 nan 8.360 nan 0.000 0.449 92 Y N -1.126 119.059 120.300 -0.191 0.000 2.365 92 Y HA -0.023 4.527 4.550 -0.000 0.000 0.293 92 Y C 2.110 177.901 175.900 -0.182 0.000 1.119 92 Y CA 0.419 58.420 58.100 -0.166 0.000 1.203 92 Y CB -0.486 37.880 38.460 -0.157 0.000 1.026 92 Y HN -0.074 nan 8.280 nan 0.000 0.549 93 V N 0.083 119.876 119.914 -0.203 0.000 2.229 93 V HA -0.301 3.819 4.120 -0.000 0.000 0.243 93 V C 2.566 178.618 176.094 -0.070 0.000 1.042 93 V CA 1.971 64.195 62.300 -0.127 0.000 1.000 93 V CB -1.421 30.257 31.823 -0.242 0.000 0.637 93 V HN 0.395 nan 8.190 nan 0.000 0.446 94 A N 0.308 122.962 122.820 -0.277 0.000 2.024 94 A HA -0.093 4.227 4.320 -0.000 0.000 0.220 94 A C 2.285 179.803 177.584 -0.109 0.000 1.164 94 A CA 2.032 53.928 52.037 -0.234 0.000 0.643 94 A CB -1.114 17.567 19.000 -0.532 0.000 0.806 94 A HN 0.577 nan 8.150 nan 0.000 0.451 95 G N -0.578 108.146 108.800 -0.125 0.000 2.454 95 G HA2 0.116 4.076 3.960 -0.000 0.000 0.214 95 G HA3 0.116 4.076 3.960 -0.000 0.000 0.214 95 G C 1.523 176.439 174.900 0.026 0.000 1.217 95 G CA 0.917 45.987 45.100 -0.049 0.000 0.799 95 G HN 0.718 nan 8.290 nan 0.000 0.538 96 G N 0.592 109.454 108.800 0.103 0.000 2.527 96 G HA2 0.147 4.107 3.960 -0.000 0.000 0.219 96 G HA3 0.147 4.107 3.960 -0.000 0.000 0.219 96 G C 1.647 176.578 174.900 0.052 0.000 1.117 96 G CA 1.517 46.697 45.100 0.135 0.000 0.759 96 G HN 0.681 nan 8.290 nan 0.000 0.556 97 A N 0.263 123.127 122.820 0.072 0.000 1.901 97 A HA 0.236 4.556 4.320 -0.000 0.000 0.210 97 A C 2.535 180.205 177.584 0.142 0.000 1.208 97 A CA 1.580 53.660 52.037 0.071 0.000 0.644 97 A CB -0.679 18.374 19.000 0.090 0.000 0.863 97 A HN 0.376 nan 8.150 nan 0.000 0.454 98 S N 0.604 116.395 115.700 0.151 0.000 2.359 98 S HA -0.232 4.238 4.470 -0.000 0.000 0.224 98 S C 1.735 176.299 174.600 -0.061 0.000 1.035 98 S CA 2.104 60.311 58.200 0.012 0.000 1.018 98 S CB -0.638 62.424 63.200 -0.231 0.000 0.876 98 S HN 0.701 nan 8.310 nan 0.000 0.448 99 N N 0.313 118.989 118.700 -0.042 0.000 2.250 99 N HA 0.103 4.843 4.740 -0.000 0.000 0.181 99 N C 2.032 177.527 175.510 -0.026 0.000 1.017 99 N CA 0.692 53.716 53.050 -0.043 0.000 0.866 99 N CB -0.565 37.904 38.487 -0.029 0.000 0.985 99 N HN 0.487 nan 8.380 nan 0.000 0.429 100 G N 1.795 110.583 108.800 -0.019 0.000 2.514 100 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 100 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 100 G C 1.421 176.310 174.900 -0.019 0.000 1.198 100 G CA 0.676 45.754 45.100 -0.036 0.000 0.780 100 G HN 0.125 nan 8.290 nan 0.000 0.565 101 L N 0.746 121.976 121.223 0.012 0.000 2.012 101 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 101 L C 3.467 180.348 176.870 0.019 0.000 1.073 101 L CA 1.188 56.048 54.840 0.034 0.000 0.748 101 L CB -0.480 41.651 42.059 0.119 0.000 0.891 101 L HN 0.333 nan 8.230 nan 0.000 0.431 102 A N -1.041 121.778 122.820 -0.001 0.000 1.902 102 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 102 A C 2.532 180.104 177.584 -0.021 0.000 1.181 102 A CA 2.118 54.140 52.037 -0.026 0.000 0.623 102 A CB -0.711 18.248 19.000 -0.069 0.000 0.818 102 A HN 0.388 nan 8.150 nan 0.000 0.443 103 S N -0.645 115.042 115.700 -0.021 0.000 2.343 103 S HA -0.148 4.322 4.470 -0.000 0.000 0.219 103 S C 1.946 176.539 174.600 -0.012 0.000 1.033 103 S CA 1.687 59.876 58.200 -0.018 0.000 1.014 103 S CB -0.635 62.554 63.200 -0.019 0.000 0.915 103 S HN 0.326 nan 8.310 nan 0.000 0.435 104 V N 2.473 122.380 119.914 -0.011 0.000 2.250 104 V HA -0.300 3.820 4.120 -0.000 0.000 0.253 104 V C 2.842 178.935 176.094 -0.002 0.000 1.065 104 V CA 2.213 64.508 62.300 -0.008 0.000 1.039 104 V CB -1.480 30.337 31.823 -0.010 0.000 0.647 104 V HN 0.651 nan 8.190 nan 0.000 0.446 105 A N -0.866 121.953 122.820 -0.000 0.000 1.883 105 A HA -0.347 3.973 4.320 -0.000 0.000 0.217 105 A C 2.269 179.853 177.584 -0.000 0.000 1.186 105 A CA 2.348 54.386 52.037 0.003 0.000 0.624 105 A CB -0.634 18.369 19.000 0.005 0.000 0.822 105 A HN 0.674 nan 8.150 nan 0.000 0.444 106 Q N -0.682 119.115 119.800 -0.005 0.000 2.124 106 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 106 Q C 1.054 177.051 176.000 -0.004 0.000 0.977 106 Q CA 1.910 57.709 55.803 -0.007 0.000 0.850 106 Q CB -0.130 28.601 28.738 -0.011 0.000 0.901 106 Q HN 0.629 nan 8.270 nan 0.000 0.429 107 D N -0.169 120.229 120.400 -0.003 0.000 2.162 107 D HA -0.093 4.547 4.640 -0.000 0.000 0.205 107 D C 2.037 178.338 176.300 0.001 0.000 0.964 107 D CA 1.537 55.535 54.000 -0.002 0.000 0.847 107 D CB -0.280 40.518 40.800 -0.003 0.000 0.988 107 D HN 0.349 nan 8.370 nan 0.000 0.480 108 S N -0.490 115.212 115.700 0.004 0.000 2.489 108 S HA 0.148 4.618 4.470 -0.000 0.000 0.228 108 S C 1.926 176.531 174.600 0.009 0.000 0.995 108 S CA 1.029 59.234 58.200 0.008 0.000 0.934 108 S CB -0.082 63.126 63.200 0.013 0.000 0.771 108 S HN 0.333 nan 8.310 nan 0.000 0.522 109 G N 0.468 109.271 108.800 0.006 0.000 2.196 109 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.268 109 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.268 109 G C 0.147 175.053 174.900 0.010 0.000 0.975 109 G CA 0.388 45.492 45.100 0.006 0.000 0.648 109 G HN 0.795 nan 8.290 nan 0.000 0.538 110 V N 1.987 121.910 119.914 0.015 0.000 2.583 110 V HA 0.405 4.525 4.120 -0.000 0.000 0.287 110 V C -1.496 174.607 176.094 0.015 0.000 1.051 110 V CA -1.394 60.918 62.300 0.021 0.000 1.010 110 V CB 1.328 33.170 31.823 0.032 0.000 0.988 110 V HN 0.105 nan 8.190 nan 0.000 0.478 111 P HA 0.197 nan 4.420 nan 0.000 0.271 111 P C -0.842 176.464 177.300 0.010 0.000 1.220 111 P CA 0.060 63.167 63.100 0.012 0.000 0.768 111 P CB 0.572 32.279 31.700 0.011 0.000 0.848 112 V N 3.183 123.105 119.914 0.013 0.000 2.448 112 V HA 0.603 4.723 4.120 -0.000 0.000 0.295 112 V C 0.252 176.367 176.094 0.036 0.000 1.025 112 V CA -0.924 61.385 62.300 0.015 0.000 0.859 112 V CB 1.507 33.342 31.823 0.020 0.000 0.988 112 V HN 0.590 nan 8.190 nan 0.000 0.431 113 A N 4.441 127.274 122.820 0.023 0.000 2.289 113 A HA 0.664 4.984 4.320 -0.000 0.000 0.298 113 A C -0.668 176.956 177.584 0.066 0.000 1.208 113 A CA -0.294 51.767 52.037 0.040 0.000 0.845 113 A CB 0.128 19.128 19.000 0.000 0.000 1.125 113 A HN 0.791 nan 8.150 nan 0.000 0.517 114 F N 3.756 123.683 119.950 -0.037 0.000 2.567 114 F HA 0.474 5.000 4.527 -0.000 0.000 0.352 114 F C 1.050 176.829 175.800 -0.035 0.000 1.229 114 F CA -0.370 57.607 58.000 -0.038 0.000 1.228 114 F CB 0.310 39.291 39.000 -0.033 0.000 1.568 114 F HN 0.508 nan 8.300 nan 0.000 0.634 115 G N 5.013 113.617 108.800 -0.326 0.000 4.198 115 G HA2 0.443 4.403 3.960 -0.000 0.000 0.282 115 G HA3 0.443 4.403 3.960 -0.000 0.000 0.282 115 G C -1.124 173.512 174.900 -0.440 0.000 1.262 115 G CA -0.290 44.636 45.100 -0.289 0.000 1.473 115 G HN 0.342 nan 8.290 nan 0.000 0.624 116 V N 1.624 121.051 119.914 -0.812 0.000 2.378 116 V HA 0.376 4.496 4.120 -0.000 0.000 0.288 116 V C 0.364 176.252 176.094 -0.343 0.000 1.016 116 V CA -0.988 60.921 62.300 -0.651 0.000 0.840 116 V CB 1.501 32.781 31.823 -0.907 0.000 0.994 116 V HN 0.285 nan 8.190 nan 0.000 0.431 117 L N 4.691 125.820 121.223 -0.157 0.000 2.416 117 L HA 0.413 4.753 4.340 -0.000 0.000 0.272 117 L C 0.502 177.388 176.870 0.028 0.000 1.161 117 L CA 0.231 55.051 54.840 -0.033 0.000 0.845 117 L CB 1.043 43.094 42.059 -0.013 0.000 1.119 117 L HN 0.838 nan 8.230 nan 0.000 0.464 118 T N -1.427 113.193 114.554 0.110 0.000 3.226 118 T HA 0.354 4.704 4.350 -0.000 0.000 0.378 118 T C -0.053 174.797 174.700 0.250 0.000 1.380 118 T CA -0.833 61.402 62.100 0.225 0.000 1.396 118 T CB 0.630 69.631 68.868 0.222 0.000 1.044 118 T HN 0.670 nan 8.240 nan 0.000 0.586 119 T N -0.842 113.823 114.554 0.186 0.000 2.938 119 T HA 0.578 4.928 4.350 -0.000 0.000 0.285 119 T C 0.537 175.205 174.700 -0.055 0.000 1.028 119 T CA -0.845 61.292 62.100 0.062 0.000 1.005 119 T CB 1.923 70.811 68.868 0.033 0.000 1.157 119 T HN 0.139 nan 8.240 nan 0.000 0.550 120 E N 0.294 120.436 120.200 -0.097 0.000 2.364 120 E HA 0.175 4.524 4.350 -0.000 0.000 0.196 120 E C 0.795 177.325 176.600 -0.116 0.000 0.990 120 E CA 0.349 56.646 56.400 -0.173 0.000 0.886 120 E CB 0.389 30.006 29.700 -0.137 0.000 0.866 120 E HN 0.773 nan 8.360 nan 0.000 0.493 121 S N -0.675 114.987 115.700 -0.063 0.000 2.588 121 S HA 0.381 4.851 4.470 -0.000 0.000 0.275 121 S C 0.756 175.343 174.600 -0.022 0.000 1.130 121 S CA -0.706 57.468 58.200 -0.044 0.000 0.855 121 S CB 1.040 64.218 63.200 -0.036 0.000 1.116 121 S HN -0.148 nan 8.310 nan 0.000 0.472 122 I N 1.187 121.744 120.570 -0.021 0.000 2.286 122 I HA -0.071 4.099 4.170 -0.000 0.000 0.248 122 I C 2.656 178.776 176.117 0.006 0.000 1.115 122 I CA 1.771 63.065 61.300 -0.010 0.000 1.392 122 I CB -0.865 37.115 38.000 -0.034 0.000 1.065 122 I HN 0.957 nan 8.210 nan 0.000 0.418 123 E N 1.224 121.423 120.200 -0.002 0.000 2.065 123 E HA -0.300 4.050 4.350 -0.000 0.000 0.201 123 E C 2.156 178.765 176.600 0.015 0.000 1.016 123 E CA 1.956 58.360 56.400 0.007 0.000 0.818 123 E CB -0.316 29.383 29.700 -0.002 0.000 0.749 123 E HN 0.574 nan 8.360 nan 0.000 0.453 124 Q N -0.395 119.409 119.800 0.008 0.000 2.124 124 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 124 Q C 2.278 178.291 176.000 0.023 0.000 0.977 124 Q CA 1.354 57.164 55.803 0.012 0.000 0.850 124 Q CB -0.260 28.481 28.738 0.005 0.000 0.901 124 Q HN 0.451 nan 8.270 nan 0.000 0.429 125 A N 1.418 124.254 122.820 0.028 0.000 1.883 125 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 125 A C 2.028 179.642 177.584 0.050 0.000 1.186 125 A CA 1.333 53.393 52.037 0.038 0.000 0.624 125 A CB -0.678 18.349 19.000 0.044 0.000 0.822 125 A HN 0.304 nan 8.150 nan 0.000 0.444 126 I N 0.005 120.614 120.570 0.064 0.000 2.264 126 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 126 I C 2.178 178.324 176.117 0.048 0.000 1.111 126 I CA 1.703 63.050 61.300 0.077 0.000 1.382 126 I CB -1.646 36.409 38.000 0.092 0.000 1.060 126 I HN 0.481 nan 8.210 nan 0.000 0.418 127 E N 0.770 120.991 120.200 0.035 0.000 2.150 127 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 127 E C 1.990 178.602 176.600 0.021 0.000 0.985 127 E CA 0.850 57.265 56.400 0.025 0.000 0.814 127 E CB 0.001 29.712 29.700 0.020 0.000 0.752 127 E HN 0.488 nan 8.360 nan 0.000 0.466 128 R N -0.511 120.002 120.500 0.021 0.000 2.362 128 R HA 0.221 4.561 4.340 -0.000 0.000 0.227 128 R C 0.810 177.115 176.300 0.008 0.000 0.905 128 R CA 0.231 56.340 56.100 0.014 0.000 1.067 128 R CB 0.842 31.152 30.300 0.015 0.000 1.078 128 R HN -0.073 nan 8.270 nan 0.000 0.516 129 A N 0.627 123.455 122.820 0.014 0.000 2.684 129 A HA 0.453 4.773 4.320 -0.000 0.000 0.288 129 A C 0.732 178.316 177.584 -0.000 0.000 1.337 129 A CA 0.187 52.228 52.037 0.006 0.000 0.946 129 A CB 0.013 19.025 19.000 0.020 0.000 1.093 129 A HN 0.294 nan 8.150 nan 0.000 0.543 130 G N -0.604 108.197 108.800 0.001 0.000 2.245 130 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.130 130 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.130 130 G C 0.230 175.132 174.900 0.003 0.000 1.040 130 G CA 0.567 45.666 45.100 -0.002 0.000 0.713 130 G HN 1.412 nan 8.290 nan 0.000 0.488 131 T N -3.316 111.243 114.554 0.009 0.000 2.442 131 T HA 0.513 4.863 4.350 -0.000 0.000 0.196 131 T C 1.556 176.262 174.700 0.010 0.000 0.744 131 T CA 0.656 62.763 62.100 0.011 0.000 1.320 131 T CB 0.415 69.294 68.868 0.018 0.000 1.899 131 T HN 0.061 nan 8.240 nan 0.000 0.464 132 K N 1.362 121.769 120.400 0.011 0.000 2.077 132 K HA -0.047 4.273 4.320 -0.000 0.000 0.213 132 K C 1.851 178.456 176.600 0.009 0.000 1.051 132 K CA 1.799 58.092 56.287 0.010 0.000 0.929 132 K CB -0.604 31.903 32.500 0.010 0.000 0.715 132 K HN 0.601 nan 8.250 nan 0.000 0.451 133 A N 1.060 123.886 122.820 0.010 0.000 2.640 133 A HA 0.411 4.731 4.320 -0.000 0.000 0.282 133 A C 0.706 178.295 177.584 0.008 0.000 1.357 133 A CA 0.362 52.405 52.037 0.010 0.000 0.946 133 A CB -0.691 18.317 19.000 0.012 0.000 1.065 133 A HN 0.439 nan 8.150 nan 0.000 0.541 134 G N 0.374 109.177 108.800 0.006 0.000 2.569 134 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.259 134 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.259 134 G C -0.230 174.669 174.900 -0.000 0.000 1.263 134 G CA 0.040 45.141 45.100 0.002 0.000 0.928 134 G HN 0.818 nan 8.290 nan 0.000 0.572 135 N N 0.447 119.145 118.700 -0.005 0.000 2.617 135 N HA 0.272 5.011 4.740 -0.000 0.000 0.263 135 N C 1.095 176.595 175.510 -0.017 0.000 1.074 135 N CA -0.483 52.560 53.050 -0.011 0.000 0.841 135 N CB 1.172 39.650 38.487 -0.014 0.000 1.221 135 N HN 0.560 nan 8.380 nan 0.000 0.529 136 K N 1.119 121.508 120.400 -0.019 0.000 2.281 136 K HA -0.084 4.236 4.320 -0.000 0.000 0.203 136 K C 1.499 178.073 176.600 -0.044 0.000 1.046 136 K CA 1.091 57.362 56.287 -0.026 0.000 0.938 136 K CB 0.085 32.567 32.500 -0.030 0.000 0.737 136 K HN 0.610 nan 8.250 nan 0.000 0.458 137 G N 1.216 109.986 108.800 -0.050 0.000 2.484 137 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.215 137 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.215 137 G C 1.605 176.475 174.900 -0.050 0.000 1.219 137 G CA 1.105 46.167 45.100 -0.063 0.000 0.791 137 G HN 0.365 nan 8.290 nan 0.000 0.550 138 A N 0.443 123.241 122.820 -0.036 0.000 1.978 138 A HA -0.050 4.270 4.320 -0.000 0.000 0.220 138 A C 2.180 179.751 177.584 -0.022 0.000 1.170 138 A CA 2.111 54.131 52.037 -0.028 0.000 0.636 138 A CB -0.433 18.555 19.000 -0.020 0.000 0.810 138 A HN 0.554 nan 8.150 nan 0.000 0.448 139 E N -0.139 120.050 120.200 -0.019 0.000 2.107 139 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 139 E C 2.095 178.689 176.600 -0.010 0.000 0.982 139 E CA 0.894 57.288 56.400 -0.010 0.000 0.809 139 E CB -0.239 29.459 29.700 -0.003 0.000 0.756 139 E HN 0.522 nan 8.360 nan 0.000 0.459 140 A N 1.341 124.149 122.820 -0.021 0.000 1.898 140 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 140 A C 2.413 179.981 177.584 -0.025 0.000 1.181 140 A CA 1.613 53.636 52.037 -0.022 0.000 0.620 140 A CB -0.737 18.233 19.000 -0.050 0.000 0.819 140 A HN 0.411 nan 8.150 nan 0.000 0.442 141 A N -0.472 122.327 122.820 -0.035 0.000 1.883 141 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 141 A C 2.044 179.617 177.584 -0.019 0.000 1.186 141 A CA 1.858 53.876 52.037 -0.033 0.000 0.624 141 A CB -0.593 18.385 19.000 -0.037 0.000 0.822 141 A HN 0.401 nan 8.150 nan 0.000 0.444 142 L N 0.341 121.555 121.223 -0.014 0.000 2.017 142 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 142 L C 3.025 179.894 176.870 -0.003 0.000 1.073 142 L CA 2.623 57.459 54.840 -0.007 0.000 0.745 142 L CB -1.355 40.701 42.059 -0.005 0.000 0.894 142 L HN 0.663 nan 8.230 nan 0.000 0.432 143 T N -3.456 111.098 114.554 0.000 0.000 2.881 143 T HA -0.150 4.200 4.350 -0.000 0.000 0.270 143 T C 1.887 176.590 174.700 0.005 0.000 1.068 143 T CA 1.000 63.103 62.100 0.006 0.000 1.131 143 T CB -0.558 68.318 68.868 0.014 0.000 0.871 143 T HN 0.260 nan 8.240 nan 0.000 0.479 144 A N 2.253 125.073 122.820 -0.001 0.000 1.835 144 A HA 0.121 4.441 4.320 -0.000 0.000 0.215 144 A C 2.435 180.020 177.584 0.001 0.000 1.199 144 A CA 1.517 53.553 52.037 -0.002 0.000 0.615 144 A CB -1.047 17.945 19.000 -0.012 0.000 0.838 144 A HN 0.512 nan 8.150 nan 0.000 0.444 145 L N -0.780 120.443 121.223 -0.001 0.000 1.978 145 L HA -0.295 4.045 4.340 -0.000 0.000 0.218 145 L C 2.734 179.607 176.870 0.003 0.000 1.075 145 L CA 2.218 57.059 54.840 0.002 0.000 0.767 145 L CB -0.779 41.280 42.059 0.000 0.000 0.890 145 L HN 0.631 nan 8.230 nan 0.000 0.434 146 E N -0.298 119.903 120.200 0.003 0.000 2.097 146 E HA -0.283 4.067 4.350 -0.000 0.000 0.196 146 E C 2.342 178.944 176.600 0.004 0.000 1.000 146 E CA 1.431 57.833 56.400 0.003 0.000 0.804 146 E CB 0.060 29.762 29.700 0.003 0.000 0.740 146 E HN 0.301 nan 8.360 nan 0.000 0.454 147 M N 0.338 119.941 119.600 0.005 0.000 2.117 147 M HA -0.145 4.335 4.480 -0.000 0.000 0.262 147 M C 2.327 178.631 176.300 0.006 0.000 1.065 147 M CA 1.214 56.518 55.300 0.006 0.000 1.114 147 M CB -0.803 31.801 32.600 0.007 0.000 1.361 147 M HN 0.249 nan 8.290 nan 0.000 0.408 148 I N 0.680 121.254 120.570 0.008 0.000 2.113 148 I HA -0.398 3.772 4.170 -0.000 0.000 0.242 148 I C 1.994 178.116 176.117 0.007 0.000 1.064 148 I CA 1.467 62.773 61.300 0.009 0.000 1.320 148 I CB -0.695 37.312 38.000 0.011 0.000 1.028 148 I HN 0.330 nan 8.210 nan 0.000 0.406 149 N N 0.424 119.127 118.700 0.006 0.000 2.142 149 N HA -0.114 4.626 4.740 -0.000 0.000 0.186 149 N C 1.868 177.381 175.510 0.003 0.000 1.023 149 N CA 1.077 54.129 53.050 0.004 0.000 0.852 149 N CB -0.701 37.788 38.487 0.004 0.000 0.998 149 N HN 0.153 nan 8.380 nan 0.000 0.424 150 V N 1.579 121.495 119.914 0.003 0.000 2.324 150 V HA -0.215 3.905 4.120 -0.000 0.000 0.250 150 V C 2.317 178.412 176.094 0.002 0.000 1.060 150 V CA 1.360 63.661 62.300 0.002 0.000 1.042 150 V CB -0.569 31.255 31.823 0.002 0.000 0.650 150 V HN 0.239 nan 8.190 nan 0.000 0.450 151 L N -0.400 120.825 121.223 0.003 0.000 1.973 151 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 151 L C 2.593 179.464 176.870 0.003 0.000 1.073 151 L CA 2.072 56.914 54.840 0.003 0.000 0.746 151 L CB -0.731 41.331 42.059 0.005 0.000 0.891 151 L HN 0.250 nan 8.230 nan 0.000 0.433 152 K N 0.627 121.030 120.400 0.004 0.000 2.207 152 K HA -0.251 4.069 4.320 -0.000 0.000 0.208 152 K C 1.369 177.970 176.600 0.002 0.000 1.046 152 K CA 1.652 57.941 56.287 0.003 0.000 0.929 152 K CB -0.158 32.344 32.500 0.003 0.000 0.720 152 K HN 0.344 nan 8.250 nan 0.000 0.463 153 A N 1.062 123.883 122.820 0.002 0.000 2.324 153 A HA 0.255 4.575 4.320 -0.000 0.000 0.240 153 A C 0.103 177.687 177.584 0.001 0.000 1.347 153 A CA -0.016 52.021 52.037 0.001 0.000 1.036 153 A CB -0.814 18.186 19.000 0.001 0.000 0.917 153 A HN 0.396 nan 8.150 nan 0.000 0.519 154 I N 0.000 120.570 120.570 0.001 0.000 2.984 154 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 154 I CA 0.000 61.300 61.300 0.000 0.000 1.566 154 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 154 I HN 0.000 nan 8.210 nan 0.000 0.494