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 2r8z_1_I DATA FIRST_RESID 8 DATA SEQUENCE LATCYGPVSA DVMAKAENIR LLILDVDGVL SDGLIYMGNN GEELKAFNVR DATA SEQUENCE DGYGIRCALT SDIEVAIITG RKAKLVEDRC ATLGITHLYQ GQSNKLIAFS DATA SEQUENCE DLLEKLAIAP ENVAYVGDDL IDWPVMEKVG LSVAVADAHP LLIPRADYVT DATA SEQUENCE RIAGGRGAVR EVCDLLLLAQ GKLDEAKGQS I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.882 176.870 0.019 0.000 1.165 8 L CA 0.000 54.847 54.840 0.012 0.000 0.813 8 L CB 0.000 42.061 42.059 0.004 0.000 0.961 9 A N 2.048 124.880 122.820 0.020 0.000 2.354 9 A HA 0.963 5.283 4.320 0.000 0.000 0.269 9 A C 0.726 178.328 177.584 0.030 0.000 1.109 9 A CA 0.288 52.342 52.037 0.027 0.000 0.800 9 A CB 0.658 19.670 19.000 0.020 0.000 1.045 9 A HN 2.462 nan 8.150 nan 0.000 0.489 10 T N -2.156 112.428 114.554 0.050 0.000 2.907 10 T HA 0.346 4.696 4.350 0.000 0.000 0.290 10 T C 0.930 175.648 174.700 0.030 0.000 1.066 10 T CA -0.010 62.127 62.100 0.062 0.000 1.012 10 T CB 0.648 69.593 68.868 0.130 0.000 1.184 10 T HN 1.412 nan 8.240 nan 0.000 0.522 11 C N -0.401 118.874 119.300 -0.042 0.000 2.511 11 C HA 0.263 4.723 4.460 0.000 0.000 0.277 11 C C 1.327 176.119 174.990 -0.331 0.000 1.451 11 C CA -0.257 58.638 59.018 -0.205 0.000 1.735 11 C CB -2.545 25.010 27.740 -0.309 0.000 1.704 11 C HN 0.797 nan 8.230 nan 0.000 0.571 12 Y N 1.403 121.735 120.300 0.054 0.000 2.445 12 Y HA 0.491 5.041 4.550 0.000 0.000 0.247 12 Y C 1.460 177.403 175.900 0.072 0.000 1.129 12 Y CA 0.641 58.782 58.100 0.069 0.000 1.251 12 Y CB 0.360 38.883 38.460 0.104 0.000 1.176 12 Y HN 0.566 nan 8.280 nan 0.000 0.522 13 G N 0.156 109.067 108.800 0.185 0.000 2.375 13 G HA2 0.020 3.980 3.960 0.000 0.000 0.663 13 G HA3 0.020 3.980 3.960 0.000 0.000 0.663 13 G C -3.258 171.721 174.900 0.132 0.000 1.391 13 G CA -1.573 43.609 45.100 0.137 0.000 0.949 13 G HN -0.261 nan 8.290 nan 0.000 0.646 14 P HA 0.411 nan 4.420 nan 0.000 0.267 14 P C 0.349 177.709 177.300 0.099 0.000 1.200 14 P CA -0.058 63.089 63.100 0.078 0.000 0.772 14 P CB 1.138 32.873 31.700 0.059 0.000 0.855 15 V N -0.535 119.417 119.914 0.063 0.000 3.001 15 V HA 0.741 4.861 4.120 0.000 0.000 0.314 15 V C -0.068 176.044 176.094 0.029 0.000 1.099 15 V CA -1.074 61.256 62.300 0.050 0.000 0.989 15 V CB 1.686 33.470 31.823 -0.065 0.000 1.040 15 V HN 0.580 nan 8.190 nan 0.000 0.434 16 S N 1.867 117.589 115.700 0.037 0.000 2.585 16 S HA 0.575 5.045 4.470 0.000 0.000 0.273 16 S C 1.359 175.965 174.600 0.009 0.000 1.339 16 S CA 0.054 58.271 58.200 0.029 0.000 1.028 16 S CB 1.237 64.463 63.200 0.043 0.000 0.906 16 S HN 1.954 nan 8.310 nan 0.000 0.528 17 A N 1.254 124.081 122.820 0.011 0.000 1.940 17 A HA -0.140 4.180 4.320 0.000 0.000 0.219 17 A C 1.785 179.372 177.584 0.004 0.000 1.176 17 A CA 2.056 54.097 52.037 0.005 0.000 0.631 17 A CB -1.353 17.652 19.000 0.008 0.000 0.814 17 A HN 1.038 nan 8.150 nan 0.000 0.446 18 D N -0.652 119.756 120.400 0.013 0.000 2.117 18 D HA -0.121 4.519 4.640 0.000 0.000 0.197 18 D C 1.687 177.995 176.300 0.012 0.000 0.987 18 D CA 1.606 55.616 54.000 0.017 0.000 0.829 18 D CB -0.098 40.718 40.800 0.027 0.000 0.961 18 D HN 0.142 nan 8.370 nan 0.000 0.460 19 V N 0.195 120.114 119.914 0.007 0.000 2.343 19 V HA -0.214 3.906 4.120 0.000 0.000 0.247 19 V C 2.477 178.539 176.094 -0.054 0.000 1.051 19 V CA 1.801 64.090 62.300 -0.018 0.000 1.036 19 V CB -0.557 31.241 31.823 -0.041 0.000 0.654 19 V HN 0.312 nan 8.190 nan 0.000 0.451 20 M N 0.581 120.150 119.600 -0.052 0.000 2.159 20 M HA -0.061 4.419 4.480 0.000 0.000 0.263 20 M C 1.994 178.278 176.300 -0.026 0.000 1.063 20 M CA 2.036 57.306 55.300 -0.049 0.000 1.110 20 M CB -0.616 31.963 32.600 -0.035 0.000 1.374 20 M HN 0.274 nan 8.290 nan 0.000 0.411 21 A N -0.557 122.256 122.820 -0.013 0.000 1.969 21 A HA -0.153 4.167 4.320 0.000 0.000 0.218 21 A C 2.142 179.725 177.584 -0.001 0.000 1.169 21 A CA 1.666 53.701 52.037 -0.003 0.000 0.635 21 A CB -0.521 18.481 19.000 0.003 0.000 0.810 21 A HN 0.555 nan 8.150 nan 0.000 0.445 22 K N -0.289 120.111 120.400 0.000 0.000 2.025 22 K HA 0.020 4.340 4.320 0.000 0.000 0.207 22 K C 2.268 178.869 176.600 0.002 0.000 1.049 22 K CA 1.054 57.345 56.287 0.008 0.000 0.933 22 K CB -0.289 32.222 32.500 0.018 0.000 0.714 22 K HN 0.401 nan 8.250 nan 0.000 0.438 23 A N 1.544 124.355 122.820 -0.015 0.000 2.019 23 A HA -0.190 4.131 4.320 0.000 0.000 0.219 23 A C 2.048 179.626 177.584 -0.010 0.000 1.164 23 A CA 1.301 53.326 52.037 -0.020 0.000 0.644 23 A CB -0.315 18.653 19.000 -0.054 0.000 0.805 23 A HN 0.240 nan 8.150 nan 0.000 0.449 24 E N 0.503 120.697 120.200 -0.009 0.000 2.153 24 E HA -0.162 4.188 4.350 0.000 0.000 0.194 24 E C 1.296 177.896 176.600 0.001 0.000 0.988 24 E CA 0.989 57.386 56.400 -0.004 0.000 0.811 24 E CB -0.288 29.409 29.700 -0.004 0.000 0.746 24 E HN 0.708 nan 8.360 nan 0.000 0.466 25 N N 0.130 118.833 118.700 0.004 0.000 2.353 25 N HA -0.002 4.739 4.740 0.000 0.000 0.185 25 N C -0.042 175.474 175.510 0.011 0.000 1.098 25 N CA -0.184 52.871 53.050 0.007 0.000 0.872 25 N CB 0.466 38.959 38.487 0.010 0.000 0.970 25 N HN 0.060 nan 8.380 nan 0.000 0.467 26 I N 1.856 122.433 120.570 0.012 0.000 2.505 26 I HA 0.008 4.178 4.170 0.000 0.000 0.287 26 I C 1.416 177.541 176.117 0.013 0.000 1.104 26 I CA 0.503 61.813 61.300 0.018 0.000 1.387 26 I CB 0.769 38.781 38.000 0.021 0.000 1.404 26 I HN -0.016 nan 8.210 nan 0.000 0.528 27 R N 4.415 124.923 120.500 0.014 0.000 2.282 27 R HA 0.270 4.610 4.340 0.000 0.000 0.195 27 R C -0.310 175.994 176.300 0.007 0.000 0.909 27 R CA -0.075 56.029 56.100 0.007 0.000 1.039 27 R CB 0.451 30.751 30.300 0.001 0.000 1.015 27 R HN 0.426 nan 8.270 nan 0.000 0.513 28 L N 0.938 122.171 121.223 0.017 0.000 2.438 28 L HA 0.445 4.785 4.340 0.000 0.000 0.270 28 L C -1.678 175.215 176.870 0.039 0.000 0.972 28 L CA -0.977 53.875 54.840 0.019 0.000 0.831 28 L CB 1.885 43.951 42.059 0.011 0.000 1.273 28 L HN -0.159 nan 8.230 nan 0.000 0.405 29 L N 6.488 127.727 121.223 0.028 0.000 2.294 29 L HA 0.627 4.968 4.340 0.000 0.000 0.283 29 L C -1.005 175.866 176.870 0.002 0.000 1.015 29 L CA 0.003 54.854 54.840 0.018 0.000 0.831 29 L CB 0.832 42.895 42.059 0.006 0.000 1.217 29 L HN 0.564 nan 8.230 nan 0.000 0.420 30 I N 5.952 126.514 120.570 -0.012 0.000 2.353 30 I HA 0.354 4.524 4.170 0.000 0.000 0.293 30 I C -0.546 175.348 176.117 -0.372 0.000 0.992 30 I CA -0.398 60.855 61.300 -0.080 0.000 1.268 30 I CB 1.087 39.146 38.000 0.098 0.000 1.387 30 I HN 0.450 nan 8.210 nan 0.000 0.478 31 L N 4.934 125.990 121.223 -0.277 0.000 2.346 31 L HA 0.458 4.799 4.340 0.000 0.000 0.276 31 L C -0.376 176.348 176.870 -0.242 0.000 1.006 31 L CA -0.812 53.848 54.840 -0.301 0.000 0.817 31 L CB 1.873 43.868 42.059 -0.106 0.000 1.272 31 L HN 0.502 nan 8.230 nan 0.000 0.421 32 D N 0.782 121.031 120.400 -0.252 0.000 2.357 32 D HA 0.207 4.848 4.640 0.000 0.000 0.242 32 D C 0.479 176.799 176.300 0.033 0.000 1.153 32 D CA -0.201 53.784 54.000 -0.024 0.000 0.918 32 D CB 1.779 42.609 40.800 0.050 0.000 1.181 32 D HN 0.179 nan 8.370 nan 0.000 0.435 33 V N 0.900 120.865 119.914 0.084 0.000 2.391 33 V HA 0.027 4.147 4.120 0.000 0.000 0.237 33 V C 0.271 176.412 176.094 0.078 0.000 1.046 33 V CA 0.746 63.120 62.300 0.123 0.000 1.053 33 V CB -0.259 31.664 31.823 0.165 0.000 0.704 33 V HN 0.582 nan 8.190 nan 0.000 0.475 34 D N 0.732 121.165 120.400 0.056 0.000 2.339 34 D HA 0.394 5.034 4.640 0.000 0.000 0.256 34 D C 1.082 177.395 176.300 0.022 0.000 1.214 34 D CA 1.237 55.249 54.000 0.019 0.000 0.877 34 D CB 1.041 41.851 40.800 0.016 0.000 1.111 34 D HN 0.525 nan 8.370 nan 0.000 0.478 35 G N 1.352 110.155 108.800 0.005 0.000 2.199 35 G HA2 -0.301 3.659 3.960 0.000 0.000 0.254 35 G HA3 -0.301 3.659 3.960 0.000 0.000 0.254 35 G C 0.850 175.762 174.900 0.019 0.000 0.982 35 G CA 0.329 45.436 45.100 0.011 0.000 0.632 35 G HN 0.473 nan 8.290 nan 0.000 0.529 36 V N -0.169 119.761 119.914 0.027 0.000 2.950 36 V HA 0.346 4.466 4.120 0.000 0.000 0.231 36 V C 2.380 178.500 176.094 0.044 0.000 1.205 36 V CA 1.298 63.614 62.300 0.027 0.000 1.239 36 V CB -0.112 31.721 31.823 0.016 0.000 1.050 36 V HN 0.205 nan 8.190 nan 0.000 0.498 37 L N 0.977 122.246 121.223 0.076 0.000 2.418 37 L HA 0.159 4.500 4.340 0.000 0.000 0.218 37 L C 1.064 177.989 176.870 0.091 0.000 1.125 37 L CA 0.666 55.597 54.840 0.151 0.000 0.835 37 L CB 0.066 42.300 42.059 0.291 0.000 0.953 37 L HN 0.500 nan 8.230 nan 0.000 0.454 38 S N -2.442 113.250 115.700 -0.014 0.000 2.709 38 S HA 0.220 4.690 4.470 0.000 0.000 0.302 38 S C 0.187 174.764 174.600 -0.039 0.000 1.127 38 S CA -0.570 57.572 58.200 -0.098 0.000 0.905 38 S CB 1.438 64.508 63.200 -0.217 0.000 1.151 38 S HN 0.184 nan 8.310 nan 0.000 0.510 39 D N -0.880 119.499 120.400 -0.035 0.000 2.324 39 D HA 0.200 4.840 4.640 0.000 0.000 0.235 39 D C 1.329 177.611 176.300 -0.029 0.000 1.095 39 D CA 0.654 54.644 54.000 -0.018 0.000 0.871 39 D CB -0.687 40.112 40.800 -0.002 0.000 0.906 39 D HN 1.324 nan 8.370 nan 0.000 0.522 40 G N -0.010 108.765 108.800 -0.041 0.000 2.175 40 G HA2 -0.243 3.717 3.960 0.000 0.000 0.244 40 G HA3 -0.243 3.717 3.960 0.000 0.000 0.244 40 G C 0.104 174.959 174.900 -0.074 0.000 0.982 40 G CA 0.159 45.234 45.100 -0.042 0.000 0.641 40 G HN 0.397 nan 8.290 nan 0.000 0.527 41 L N 1.096 122.255 121.223 -0.107 0.000 2.399 41 L HA 0.611 4.951 4.340 0.000 0.000 0.266 41 L C 0.380 177.128 176.870 -0.204 0.000 1.114 41 L CA -0.843 53.871 54.840 -0.211 0.000 0.804 41 L CB 0.995 42.845 42.059 -0.348 0.000 1.146 41 L HN -0.025 nan 8.230 nan 0.000 0.451 42 I N 2.184 122.596 120.570 -0.264 0.000 2.439 42 I HA 0.239 4.409 4.170 0.000 0.000 0.285 42 I C -0.789 175.190 176.117 -0.231 0.000 1.021 42 I CA -0.522 60.686 61.300 -0.153 0.000 1.091 42 I CB 1.318 39.273 38.000 -0.074 0.000 1.242 42 I HN 0.368 nan 8.210 nan 0.000 0.439 43 Y N 6.349 126.632 120.300 -0.028 0.000 2.383 43 Y HA 0.517 5.067 4.550 0.000 0.000 0.344 43 Y C 0.422 176.317 175.900 -0.009 0.000 0.986 43 Y CA -0.257 57.832 58.100 -0.018 0.000 1.175 43 Y CB 1.164 39.612 38.460 -0.020 0.000 1.152 43 Y HN 0.404 nan 8.280 nan 0.000 0.511 44 M N 2.800 122.462 119.600 0.103 0.000 2.393 44 M HA 0.607 5.087 4.480 0.000 0.000 0.316 44 M C 0.309 176.646 176.300 0.062 0.000 1.087 44 M CA -0.561 54.778 55.300 0.064 0.000 0.937 44 M CB 2.204 34.820 32.600 0.027 0.000 1.668 44 M HN 0.803 nan 8.290 nan 0.000 0.438 45 G N 0.553 109.383 108.800 0.051 0.000 2.597 45 G HA2 0.335 4.296 3.960 0.000 0.000 0.317 45 G HA3 0.335 4.296 3.960 0.000 0.000 0.317 45 G C 0.162 175.079 174.900 0.028 0.000 1.230 45 G CA -0.601 44.523 45.100 0.040 0.000 0.996 45 G HN 0.720 nan 8.290 nan 0.000 0.490 46 N N 0.111 118.825 118.700 0.023 0.000 2.396 46 N HA -0.075 4.665 4.740 0.000 0.000 0.180 46 N C 0.999 176.519 175.510 0.016 0.000 1.028 46 N CA 0.546 53.607 53.050 0.018 0.000 0.893 46 N CB 0.184 38.680 38.487 0.015 0.000 0.967 46 N HN 0.377 nan 8.380 nan 0.000 0.440 47 N N -0.071 118.639 118.700 0.017 0.000 2.251 47 N HA 0.130 4.870 4.740 0.000 0.000 0.217 47 N C 0.769 176.289 175.510 0.018 0.000 1.124 47 N CA 0.326 53.386 53.050 0.016 0.000 0.843 47 N CB 0.731 39.227 38.487 0.014 0.000 1.024 47 N HN 0.229 nan 8.380 nan 0.000 0.501 48 G N 1.047 109.859 108.800 0.020 0.000 2.143 48 G HA2 -0.293 3.667 3.960 0.000 0.000 0.249 48 G HA3 -0.293 3.667 3.960 0.000 0.000 0.249 48 G C -0.290 174.626 174.900 0.027 0.000 0.981 48 G CA -0.023 45.090 45.100 0.022 0.000 0.665 48 G HN 0.405 nan 8.290 nan 0.000 0.528 49 E N 0.543 120.760 120.200 0.029 0.000 2.392 49 E HA 0.518 4.868 4.350 0.000 0.000 0.264 49 E C 0.339 176.968 176.600 0.047 0.000 1.024 49 E CA 0.188 56.609 56.400 0.035 0.000 0.903 49 E CB 0.980 30.699 29.700 0.032 0.000 0.963 49 E HN 0.485 nan 8.360 nan 0.000 0.432 50 E N 2.673 122.904 120.200 0.053 0.000 2.256 50 E HA 0.400 4.750 4.350 0.000 0.000 0.268 50 E C -1.375 175.272 176.600 0.078 0.000 0.877 50 E CA -0.564 55.877 56.400 0.069 0.000 0.757 50 E CB 0.922 30.658 29.700 0.059 0.000 1.183 50 E HN 0.415 nan 8.360 nan 0.000 0.418 51 L N 3.038 124.328 121.223 0.112 0.000 2.323 51 L HA 0.647 4.987 4.340 0.000 0.000 0.265 51 L C -0.392 176.558 176.870 0.133 0.000 1.012 51 L CA -0.878 54.017 54.840 0.092 0.000 0.820 51 L CB 2.178 44.242 42.059 0.008 0.000 1.334 51 L HN 0.401 nan 8.230 nan 0.000 0.427 52 K N 0.898 121.322 120.400 0.041 0.000 2.498 52 K HA 0.741 5.061 4.320 0.000 0.000 0.254 52 K C -1.510 174.940 176.600 -0.251 0.000 0.933 52 K CA -0.614 55.620 56.287 -0.089 0.000 0.806 52 K CB 2.378 34.734 32.500 -0.240 0.000 1.301 52 K HN 0.676 nan 8.250 nan 0.000 0.432 53 A N 3.835 126.502 122.820 -0.256 0.000 2.274 53 A HA 0.651 4.971 4.320 0.000 0.000 0.309 53 A C -1.120 176.225 177.584 -0.399 0.000 1.226 53 A CA -0.383 51.528 52.037 -0.210 0.000 0.853 53 A CB -0.073 18.895 19.000 -0.053 0.000 1.146 53 A HN 0.535 nan 8.150 nan 0.000 0.518 54 F N 0.707 120.680 119.950 0.037 0.000 2.541 54 F HA 0.473 5.000 4.527 -0.000 0.000 0.331 54 F C 0.523 176.343 175.800 0.032 0.000 1.057 54 F CA -0.662 57.359 58.000 0.036 0.000 0.975 54 F CB 1.974 40.992 39.000 0.031 0.000 1.246 54 F HN 0.651 nan 8.300 nan 0.000 0.484 55 N N -0.270 118.576 118.700 0.243 0.000 2.392 55 N HA 0.364 5.104 4.740 0.000 0.000 0.283 55 N C 0.555 176.145 175.510 0.133 0.000 1.003 55 N CA -0.592 52.545 53.050 0.145 0.000 0.892 55 N CB 1.714 40.267 38.487 0.110 0.000 1.193 55 N HN 0.511 nan 8.380 nan 0.000 0.487 56 V N 2.256 122.233 119.914 0.105 0.000 2.515 56 V HA -0.091 4.029 4.120 0.000 0.000 0.250 56 V C 1.907 178.067 176.094 0.110 0.000 1.058 56 V CA 1.209 63.566 62.300 0.095 0.000 1.064 56 V CB -0.511 31.354 31.823 0.071 0.000 0.675 56 V HN 0.641 nan 8.190 nan 0.000 0.461 57 R N 0.367 120.925 120.500 0.098 0.000 2.115 57 R HA -0.087 4.253 4.340 0.000 0.000 0.230 57 R C 2.078 178.471 176.300 0.155 0.000 1.111 57 R CA 1.554 57.721 56.100 0.111 0.000 0.976 57 R CB -0.546 29.799 30.300 0.075 0.000 0.870 57 R HN 0.561 nan 8.270 nan 0.000 0.445 58 D N 0.133 120.609 120.400 0.127 0.000 2.097 58 D HA -0.111 4.529 4.640 0.000 0.000 0.195 58 D C 1.922 178.288 176.300 0.110 0.000 0.989 58 D CA 1.570 55.640 54.000 0.115 0.000 0.827 58 D CB -0.549 40.315 40.800 0.107 0.000 0.966 58 D HN 0.333 nan 8.370 nan 0.000 0.456 59 G N -0.137 108.727 108.800 0.107 0.000 2.476 59 G HA2 -0.340 3.620 3.960 0.000 0.000 0.218 59 G HA3 -0.340 3.620 3.960 0.000 0.000 0.218 59 G C 1.637 176.594 174.900 0.096 0.000 1.164 59 G CA 0.919 46.065 45.100 0.076 0.000 0.768 59 G HN 0.321 nan 8.290 nan 0.000 0.560 60 Y N 1.862 122.177 120.300 0.024 0.000 2.165 60 Y HA -0.074 4.476 4.550 0.000 0.000 0.286 60 Y C 2.813 178.730 175.900 0.027 0.000 1.155 60 Y CA 1.796 59.910 58.100 0.024 0.000 1.164 60 Y CB -0.448 38.030 38.460 0.030 0.000 0.978 60 Y HN 0.142 nan 8.280 nan 0.000 0.513 61 G N 0.194 109.102 108.800 0.181 0.000 2.418 61 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 61 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 61 G C 1.681 176.584 174.900 0.005 0.000 1.158 61 G CA 1.314 46.474 45.100 0.099 0.000 0.771 61 G HN 0.494 nan 8.290 nan 0.000 0.545 62 I N 0.100 120.674 120.570 0.007 0.000 2.179 62 I HA -0.142 4.028 4.170 0.000 0.000 0.242 62 I C 2.964 179.050 176.117 -0.051 0.000 1.088 62 I CA 0.769 62.061 61.300 -0.014 0.000 1.357 62 I CB -0.117 37.879 38.000 -0.007 0.000 1.051 62 I HN -0.022 nan 8.210 nan 0.000 0.409 63 R N 0.245 120.691 120.500 -0.089 0.000 2.091 63 R HA -0.147 4.193 4.340 0.000 0.000 0.238 63 R C 2.344 178.546 176.300 -0.164 0.000 1.136 63 R CA 1.417 57.438 56.100 -0.131 0.000 0.959 63 R CB -1.467 28.730 30.300 -0.172 0.000 0.856 63 R HN 0.425 nan 8.270 nan 0.000 0.437 64 C N -0.003 119.164 119.300 -0.222 0.000 2.446 64 C HA -0.008 4.453 4.460 0.000 0.000 0.277 64 C C 2.868 177.807 174.990 -0.084 0.000 1.275 64 C CA 0.635 59.544 59.018 -0.181 0.000 1.727 64 C CB -1.097 26.529 27.740 -0.190 0.000 2.010 64 C HN 0.546 nan 8.230 nan 0.000 0.486 65 A N 0.428 123.215 122.820 -0.055 0.000 1.877 65 A HA -0.115 4.205 4.320 0.000 0.000 0.216 65 A C 2.096 179.666 177.584 -0.023 0.000 1.186 65 A CA 1.465 53.487 52.037 -0.025 0.000 0.620 65 A CB -0.725 18.269 19.000 -0.009 0.000 0.822 65 A HN 0.600 nan 8.150 nan 0.000 0.443 66 L N -1.040 120.166 121.223 -0.029 0.000 2.187 66 L HA -0.127 4.213 4.340 0.000 0.000 0.213 66 L C 2.463 179.319 176.870 -0.023 0.000 1.100 66 L CA 1.673 56.502 54.840 -0.019 0.000 0.765 66 L CB -0.288 41.758 42.059 -0.022 0.000 0.904 66 L HN 0.466 nan 8.230 nan 0.000 0.437 67 T N -2.536 111.994 114.554 -0.039 0.000 3.069 67 T HA 0.100 4.450 4.350 0.000 0.000 0.252 67 T C 1.037 175.720 174.700 -0.029 0.000 1.053 67 T CA 0.114 62.192 62.100 -0.036 0.000 0.964 67 T CB 0.107 68.944 68.868 -0.051 0.000 1.005 67 T HN 0.088 nan 8.240 nan 0.000 0.532 68 S N 1.693 117.378 115.700 -0.025 0.000 2.526 68 S HA 0.224 4.694 4.470 0.000 0.000 0.245 68 S C 0.083 174.678 174.600 -0.008 0.000 1.103 68 S CA -0.372 57.818 58.200 -0.016 0.000 1.095 68 S CB -0.049 63.142 63.200 -0.016 0.000 0.826 68 S HN 0.615 nan 8.310 nan 0.000 0.468 69 D N 1.357 121.753 120.400 -0.006 0.000 2.772 69 D HA -0.184 4.456 4.640 0.000 0.000 0.233 69 D C -0.690 175.611 176.300 0.001 0.000 1.143 69 D CA 0.713 54.712 54.000 -0.001 0.000 0.700 69 D CB -1.274 39.525 40.800 -0.001 0.000 1.076 69 D HN 0.519 nan 8.370 nan 0.000 0.430 70 I N 0.619 121.190 120.570 0.001 0.000 2.411 70 I HA 0.260 4.430 4.170 0.000 0.000 0.284 70 I C 0.385 176.509 176.117 0.010 0.000 1.012 70 I CA -1.048 60.255 61.300 0.005 0.000 1.119 70 I CB 1.619 39.621 38.000 0.004 0.000 1.261 70 I HN -0.072 nan 8.210 nan 0.000 0.448 71 E N 5.343 125.552 120.200 0.013 0.000 2.373 71 E HA 0.344 4.694 4.350 0.000 0.000 0.267 71 E C -1.140 175.478 176.600 0.030 0.000 1.032 71 E CA -0.088 56.328 56.400 0.027 0.000 0.889 71 E CB 1.160 30.864 29.700 0.007 0.000 0.984 71 E HN 0.306 nan 8.360 nan 0.000 0.425 72 V N 3.123 123.070 119.914 0.055 0.000 2.495 72 V HA 0.818 4.938 4.120 0.000 0.000 0.298 72 V C -0.130 176.021 176.094 0.095 0.000 1.031 72 V CA -0.449 61.882 62.300 0.051 0.000 0.871 72 V CB 1.251 33.092 31.823 0.030 0.000 0.988 72 V HN 0.818 nan 8.190 nan 0.000 0.432 73 A N 5.151 128.022 122.820 0.086 0.000 2.469 73 A HA 0.964 5.284 4.320 0.000 0.000 0.299 73 A C -1.160 176.495 177.584 0.119 0.000 1.098 73 A CA -0.642 51.485 52.037 0.150 0.000 0.737 73 A CB 1.559 20.665 19.000 0.176 0.000 1.312 73 A HN 0.724 nan 8.150 nan 0.000 0.414 74 I N 1.042 121.717 120.570 0.177 0.000 2.498 74 I HA 0.436 4.606 4.170 0.000 0.000 0.290 74 I C -1.224 175.042 176.117 0.248 0.000 1.032 74 I CA -0.252 61.136 61.300 0.147 0.000 1.073 74 I CB 1.903 39.965 38.000 0.104 0.000 1.251 74 I HN 0.482 nan 8.210 nan 0.000 0.426 75 I N 5.037 125.730 120.570 0.206 0.000 2.439 75 I HA 0.381 4.551 4.170 0.000 0.000 0.285 75 I C -0.350 175.879 176.117 0.187 0.000 1.021 75 I CA -0.289 61.151 61.300 0.234 0.000 1.091 75 I CB 2.108 40.241 38.000 0.221 0.000 1.242 75 I HN 0.438 nan 8.210 nan 0.000 0.439 76 T N 2.874 117.528 114.554 0.167 0.000 2.893 76 T HA 0.474 4.824 4.350 0.000 0.000 0.293 76 T C 0.936 175.702 174.700 0.110 0.000 1.027 76 T CA -0.237 61.942 62.100 0.132 0.000 0.988 76 T CB 1.770 70.713 68.868 0.124 0.000 1.043 76 T HN 0.717 nan 8.240 nan 0.000 0.461 77 G N 2.923 111.776 108.800 0.089 0.000 2.464 77 G HA2 0.097 4.057 3.960 0.000 0.000 0.217 77 G HA3 0.097 4.057 3.960 0.000 0.000 0.217 77 G C 0.741 175.677 174.900 0.061 0.000 1.138 77 G CA 0.225 45.366 45.100 0.068 0.000 0.793 77 G HN 0.638 nan 8.290 nan 0.000 0.539 78 R N -0.564 119.974 120.500 0.063 0.000 2.549 78 R HA 0.614 4.954 4.340 0.000 0.000 0.259 78 R C -0.540 175.800 176.300 0.067 0.000 1.095 78 R CA -0.541 55.593 56.100 0.057 0.000 1.148 78 R CB 0.873 31.203 30.300 0.051 0.000 1.181 78 R HN 0.011 nan 8.270 nan 0.000 0.571 79 K N 0.353 120.789 120.400 0.059 0.000 2.541 79 K HA 0.563 4.883 4.320 0.000 0.000 0.250 79 K C -2.024 174.610 176.600 0.057 0.000 0.950 79 K CA -0.400 55.923 56.287 0.060 0.000 0.805 79 K CB 1.901 34.432 32.500 0.052 0.000 1.166 79 K HN 0.706 nan 8.250 nan 0.000 0.430 80 A N 3.390 126.249 122.820 0.066 0.000 2.520 80 A HA 0.302 4.622 4.320 0.000 0.000 0.298 80 A C -0.020 177.602 177.584 0.064 0.000 1.051 80 A CA -0.717 51.360 52.037 0.067 0.000 0.690 80 A CB 1.739 20.790 19.000 0.085 0.000 1.281 80 A HN 0.801 nan 8.150 nan 0.000 0.402 81 K N 1.436 121.867 120.400 0.051 0.000 2.152 81 K HA -0.166 4.154 4.320 0.000 0.000 0.206 81 K C 1.653 178.282 176.600 0.049 0.000 1.048 81 K CA 2.587 58.898 56.287 0.039 0.000 0.933 81 K CB -0.708 31.810 32.500 0.030 0.000 0.721 81 K HN 0.900 nan 8.250 nan 0.000 0.447 82 L N -1.650 119.620 121.223 0.078 0.000 2.127 82 L HA -0.074 4.266 4.340 0.000 0.000 0.211 82 L C 1.834 178.774 176.870 0.117 0.000 1.089 82 L CA 1.442 56.348 54.840 0.111 0.000 0.757 82 L CB -1.052 41.104 42.059 0.162 0.000 0.899 82 L HN -0.087 nan 8.230 nan 0.000 0.434 83 V N 0.246 120.239 119.914 0.132 0.000 2.427 83 V HA -0.191 3.929 4.120 0.000 0.000 0.248 83 V C 2.659 178.749 176.094 -0.007 0.000 1.051 83 V CA 1.914 64.274 62.300 0.100 0.000 1.048 83 V CB -0.758 31.155 31.823 0.149 0.000 0.666 83 V HN 0.525 nan 8.190 nan 0.000 0.456 84 E N 0.204 120.406 120.200 0.004 0.000 2.085 84 E HA -0.243 4.107 4.350 0.000 0.000 0.194 84 E C 1.965 178.538 176.600 -0.046 0.000 0.994 84 E CA 1.568 57.954 56.400 -0.024 0.000 0.801 84 E CB -0.219 29.473 29.700 -0.013 0.000 0.743 84 E HN 0.603 nan 8.360 nan 0.000 0.453 85 D N 0.229 120.608 120.400 -0.035 0.000 2.117 85 D HA -0.157 4.483 4.640 0.000 0.000 0.197 85 D C 1.982 178.223 176.300 -0.098 0.000 0.987 85 D CA 0.933 54.905 54.000 -0.046 0.000 0.829 85 D CB -0.172 40.618 40.800 -0.016 0.000 0.961 85 D HN -0.047 nan 8.370 nan 0.000 0.460 86 R N 0.608 121.006 120.500 -0.170 0.000 2.092 86 R HA -0.019 4.321 4.340 0.000 0.000 0.231 86 R C 2.118 178.268 176.300 -0.250 0.000 1.119 86 R CA 1.090 56.990 56.100 -0.333 0.000 0.970 86 R CB -0.978 28.833 30.300 -0.815 0.000 0.864 86 R HN 0.161 nan 8.270 nan 0.000 0.440 87 C N -0.186 119.007 119.300 -0.178 0.000 2.440 87 C HA 0.106 4.567 4.460 0.000 0.000 0.278 87 C C 2.722 177.655 174.990 -0.094 0.000 1.295 87 C CA 0.642 59.588 59.018 -0.119 0.000 1.738 87 C CB -1.150 26.541 27.740 -0.082 0.000 1.987 87 C HN 0.662 nan 8.230 nan 0.000 0.492 88 A N -0.340 122.428 122.820 -0.086 0.000 1.865 88 A HA -0.243 4.077 4.320 0.000 0.000 0.217 88 A C 2.282 179.826 177.584 -0.066 0.000 1.191 88 A CA 2.608 54.603 52.037 -0.069 0.000 0.623 88 A CB -1.407 17.559 19.000 -0.057 0.000 0.826 88 A HN 0.485 nan 8.150 nan 0.000 0.444 89 T N -0.705 113.805 114.554 -0.073 0.000 2.881 89 T HA -0.021 4.329 4.350 0.000 0.000 0.270 89 T C 1.521 176.185 174.700 -0.060 0.000 1.068 89 T CA 1.489 63.552 62.100 -0.062 0.000 1.131 89 T CB -0.394 68.436 68.868 -0.063 0.000 0.871 89 T HN 0.345 nan 8.240 nan 0.000 0.479 90 L N -0.419 120.758 121.223 -0.077 0.000 2.529 90 L HA 0.321 4.661 4.340 0.000 0.000 0.223 90 L C 1.849 178.687 176.870 -0.053 0.000 1.113 90 L CA 0.470 55.271 54.840 -0.065 0.000 0.861 90 L CB -0.101 41.909 42.059 -0.081 0.000 1.012 90 L HN 0.463 nan 8.230 nan 0.000 0.461 91 G N 1.250 110.017 108.800 -0.055 0.000 2.137 91 G HA2 -0.267 3.693 3.960 0.000 0.000 0.237 91 G HA3 -0.267 3.693 3.960 0.000 0.000 0.237 91 G C 0.124 174.998 174.900 -0.043 0.000 1.002 91 G CA -0.302 44.769 45.100 -0.048 0.000 0.702 91 G HN 0.271 nan 8.290 nan 0.000 0.515 92 I N 1.886 122.429 120.570 -0.046 0.000 2.379 92 I HA 0.259 4.429 4.170 0.000 0.000 0.290 92 I C 1.814 177.894 176.117 -0.062 0.000 1.063 92 I CA 0.465 61.749 61.300 -0.028 0.000 1.351 92 I CB 1.153 39.141 38.000 -0.019 0.000 1.410 92 I HN 0.266 nan 8.210 nan 0.000 0.505 93 T N 0.462 114.958 114.554 -0.097 0.000 3.037 93 T HA 0.075 4.425 4.350 0.000 0.000 0.252 93 T C 0.575 175.075 174.700 -0.334 0.000 1.073 93 T CA 0.253 62.215 62.100 -0.229 0.000 1.091 93 T CB -0.237 68.446 68.868 -0.308 0.000 0.935 93 T HN 0.479 nan 8.240 nan 0.000 0.488 94 H N 1.160 120.200 119.070 -0.050 0.000 2.787 94 H HA 0.628 5.184 4.556 0.000 0.000 0.275 94 H C -0.984 174.302 175.328 -0.070 0.000 1.183 94 H CA -0.734 55.275 56.048 -0.066 0.000 1.290 94 H CB 0.655 30.448 29.762 0.052 0.000 1.438 94 H HN 0.122 nan 8.280 nan 0.000 0.487 95 L N 4.287 125.418 121.223 -0.154 0.000 2.404 95 L HA 0.387 4.728 4.340 0.000 0.000 0.272 95 L C -1.898 174.824 176.870 -0.247 0.000 0.980 95 L CA -0.745 54.040 54.840 -0.092 0.000 0.836 95 L CB 0.553 42.576 42.059 -0.060 0.000 1.238 95 L HN 0.396 nan 8.230 nan 0.000 0.408 96 Y N 3.592 123.938 120.300 0.077 0.000 2.328 96 Y HA 0.638 5.188 4.550 0.000 0.000 0.333 96 Y C 0.069 176.010 175.900 0.068 0.000 0.958 96 Y CA -0.516 57.627 58.100 0.072 0.000 1.167 96 Y CB 1.620 40.132 38.460 0.085 0.000 1.151 96 Y HN 0.516 nan 8.280 nan 0.000 0.470 97 Q N 0.775 120.677 119.800 0.171 0.000 2.351 97 Q HA 0.525 4.865 4.340 0.000 0.000 0.273 97 Q C 0.438 176.505 176.000 0.111 0.000 1.077 97 Q CA -0.568 55.310 55.803 0.125 0.000 0.843 97 Q CB 2.210 30.999 28.738 0.084 0.000 1.367 97 Q HN 1.002 nan 8.270 nan 0.000 0.449 98 G N 1.557 110.411 108.800 0.091 0.000 2.249 98 G HA2 -0.264 3.696 3.960 0.000 0.000 0.273 98 G HA3 -0.264 3.696 3.960 0.000 0.000 0.273 98 G C -0.242 174.701 174.900 0.072 0.000 1.036 98 G CA 0.475 45.618 45.100 0.072 0.000 0.824 98 G HN 0.351 nan 8.290 nan 0.000 0.504 99 Q N -0.127 119.722 119.800 0.082 0.000 2.322 99 Q HA 0.768 5.108 4.340 0.000 0.000 0.265 99 Q C 1.106 177.135 176.000 0.049 0.000 0.985 99 Q CA 0.067 55.910 55.803 0.068 0.000 0.849 99 Q CB 1.463 30.249 28.738 0.080 0.000 1.274 99 Q HN 0.110 nan 8.270 nan 0.000 0.449 100 S N 2.668 118.388 115.700 0.032 0.000 2.327 100 S HA 0.034 4.504 4.470 0.000 0.000 0.213 100 S C 0.459 175.062 174.600 0.006 0.000 1.032 100 S CA 0.295 58.506 58.200 0.020 0.000 0.960 100 S CB -0.154 63.055 63.200 0.014 0.000 0.900 100 S HN 0.773 nan 8.310 nan 0.000 0.469 101 N N 1.917 120.618 118.700 0.001 0.000 2.466 101 N HA 0.066 4.806 4.740 0.000 0.000 0.263 101 N C 0.351 175.849 175.510 -0.021 0.000 1.178 101 N CA -0.089 52.952 53.050 -0.015 0.000 0.983 101 N CB 0.211 38.691 38.487 -0.012 0.000 1.331 101 N HN 0.241 nan 8.380 nan 0.000 0.500 102 K N 2.633 123.009 120.400 -0.039 0.000 2.439 102 K HA -0.028 4.292 4.320 0.000 0.000 0.197 102 K C 1.544 178.114 176.600 -0.051 0.000 1.041 102 K CA 0.444 56.704 56.287 -0.044 0.000 0.970 102 K CB 0.239 32.706 32.500 -0.054 0.000 0.773 102 K HN 0.598 nan 8.250 nan 0.000 0.479 103 L N 0.722 121.914 121.223 -0.052 0.000 2.191 103 L HA -0.192 4.148 4.340 0.000 0.000 0.212 103 L C 2.074 178.968 176.870 0.041 0.000 1.103 103 L CA 1.121 55.967 54.840 0.010 0.000 0.769 103 L CB -0.426 41.622 42.059 -0.019 0.000 0.908 103 L HN 0.178 nan 8.230 nan 0.000 0.438 104 I N -0.375 120.189 120.570 -0.010 0.000 2.233 104 I HA -0.221 3.950 4.170 0.000 0.000 0.243 104 I C 2.795 178.858 176.117 -0.090 0.000 1.093 104 I CA 1.151 62.434 61.300 -0.028 0.000 1.380 104 I CB -0.546 37.447 38.000 -0.012 0.000 1.067 104 I HN 0.140 nan 8.210 nan 0.000 0.413 105 A N 0.634 123.352 122.820 -0.170 0.000 1.933 105 A HA -0.234 4.086 4.320 0.000 0.000 0.218 105 A C 2.311 179.631 177.584 -0.440 0.000 1.175 105 A CA 1.387 53.105 52.037 -0.530 0.000 0.628 105 A CB -1.029 17.563 19.000 -0.681 0.000 0.814 105 A HN 0.488 nan 8.150 nan 0.000 0.444 106 F N 1.003 120.769 119.950 -0.306 0.000 2.102 106 F HA -0.169 4.358 4.527 -0.000 0.000 0.298 106 F C 2.535 178.246 175.800 -0.149 0.000 1.105 106 F CA 1.864 59.745 58.000 -0.199 0.000 1.239 106 F CB -0.098 38.807 39.000 -0.159 0.000 0.991 106 F HN 0.204 nan 8.300 nan 0.000 0.474 107 S N -0.205 115.357 115.700 -0.230 0.000 2.382 107 S HA -0.251 4.219 4.470 0.000 0.000 0.228 107 S C 1.527 175.997 174.600 -0.218 0.000 1.027 107 S CA 1.609 59.649 58.200 -0.266 0.000 0.991 107 S CB -0.524 62.609 63.200 -0.112 0.000 0.823 107 S HN 0.562 nan 8.310 nan 0.000 0.469 108 D N 1.035 121.340 120.400 -0.159 0.000 2.144 108 D HA -0.008 4.632 4.640 0.000 0.000 0.200 108 D C 1.835 178.108 176.300 -0.045 0.000 0.978 108 D CA 0.754 54.719 54.000 -0.059 0.000 0.833 108 D CB -0.156 40.665 40.800 0.035 0.000 0.961 108 D HN 0.265 nan 8.370 nan 0.000 0.470 109 L N -0.099 121.048 121.223 -0.126 0.000 2.027 109 L HA -0.106 4.234 4.340 0.000 0.000 0.206 109 L C 2.419 179.177 176.870 -0.187 0.000 1.074 109 L CA 0.697 55.474 54.840 -0.104 0.000 0.745 109 L CB -0.256 41.739 42.059 -0.106 0.000 0.898 109 L HN 0.182 nan 8.230 nan 0.000 0.433 110 L N -0.650 120.377 121.223 -0.327 0.000 2.191 110 L HA -0.204 4.136 4.340 0.000 0.000 0.212 110 L C 2.450 179.212 176.870 -0.179 0.000 1.103 110 L CA 0.872 55.528 54.840 -0.307 0.000 0.769 110 L CB -0.412 41.367 42.059 -0.467 0.000 0.908 110 L HN 0.312 nan 8.230 nan 0.000 0.438 111 E N 0.861 120.975 120.200 -0.143 0.000 2.033 111 E HA -0.155 4.195 4.350 0.000 0.000 0.189 111 E C 2.132 178.706 176.600 -0.043 0.000 0.979 111 E CA 1.236 57.588 56.400 -0.080 0.000 0.802 111 E CB 0.086 29.750 29.700 -0.059 0.000 0.763 111 E HN 0.177 nan 8.360 nan 0.000 0.449 112 K N -0.152 120.237 120.400 -0.018 0.000 2.057 112 K HA -0.072 4.248 4.320 0.000 0.000 0.207 112 K C 1.970 178.573 176.600 0.004 0.000 1.049 112 K CA 1.443 57.742 56.287 0.021 0.000 0.931 112 K CB -0.122 32.430 32.500 0.086 0.000 0.714 112 K HN 0.223 nan 8.250 nan 0.000 0.440 113 L N 0.034 121.232 121.223 -0.041 0.000 2.567 113 L HA 0.190 4.530 4.340 0.000 0.000 0.225 113 L C 0.346 177.189 176.870 -0.045 0.000 1.119 113 L CA -0.181 54.629 54.840 -0.049 0.000 0.871 113 L CB 0.030 42.026 42.059 -0.105 0.000 1.036 113 L HN 0.112 nan 8.230 nan 0.000 0.459 114 A N 1.516 124.306 122.820 -0.051 0.000 2.416 114 A HA -0.235 4.085 4.320 0.000 0.000 0.293 114 A C -0.156 177.397 177.584 -0.051 0.000 1.452 114 A CA 0.762 52.770 52.037 -0.048 0.000 0.738 114 A CB -1.928 17.054 19.000 -0.030 0.000 1.123 114 A HN 0.442 nan 8.150 nan 0.000 0.389 115 I N -0.013 120.513 120.570 -0.073 0.000 2.533 115 I HA 0.693 4.863 4.170 0.000 0.000 0.290 115 I C 0.418 176.491 176.117 -0.073 0.000 1.056 115 I CA -0.366 60.896 61.300 -0.063 0.000 1.057 115 I CB 1.773 39.736 38.000 -0.061 0.000 1.240 115 I HN 0.927 nan 8.210 nan 0.000 0.423 116 A N 8.842 131.636 122.820 -0.043 0.000 2.407 116 A HA 0.441 4.761 4.320 0.000 0.000 0.248 116 A C -1.787 175.793 177.584 -0.006 0.000 1.082 116 A CA -1.101 50.917 52.037 -0.031 0.000 0.785 116 A CB -0.235 18.756 19.000 -0.014 0.000 1.020 116 A HN 0.673 nan 8.150 nan 0.000 0.489 117 P HA -0.223 nan 4.420 nan 0.000 0.221 117 P C 0.917 178.274 177.300 0.095 0.000 1.145 117 P CA 1.669 64.842 63.100 0.121 0.000 0.795 117 P CB -0.007 31.792 31.700 0.166 0.000 0.775 118 E N -0.227 120.003 120.200 0.049 0.000 2.268 118 E HA -0.113 4.237 4.350 0.000 0.000 0.195 118 E C 0.999 177.620 176.600 0.036 0.000 0.995 118 E CA 0.625 57.047 56.400 0.036 0.000 0.836 118 E CB -0.790 28.923 29.700 0.022 0.000 0.763 118 E HN 0.211 nan 8.360 nan 0.000 0.491 119 N N 1.139 119.860 118.700 0.035 0.000 2.276 119 N HA 0.106 4.846 4.740 0.000 0.000 0.212 119 N C -0.839 174.698 175.510 0.045 0.000 1.127 119 N CA 0.125 53.193 53.050 0.029 0.000 0.834 119 N CB 1.365 39.859 38.487 0.013 0.000 1.014 119 N HN -0.000 nan 8.380 nan 0.000 0.491 120 V N 0.565 120.525 119.914 0.075 0.000 2.604 120 V HA 0.711 4.831 4.120 0.000 0.000 0.305 120 V C -0.146 176.011 176.094 0.106 0.000 1.043 120 V CA -1.147 61.221 62.300 0.114 0.000 0.888 120 V CB 1.760 33.714 31.823 0.218 0.000 0.995 120 V HN 0.109 nan 8.190 nan 0.000 0.429 121 A N 3.916 126.796 122.820 0.101 0.000 2.340 121 A HA 0.867 5.187 4.320 0.000 0.000 0.331 121 A C -1.588 176.079 177.584 0.138 0.000 1.140 121 A CA -0.559 51.538 52.037 0.100 0.000 0.801 121 A CB 1.247 20.287 19.000 0.066 0.000 1.234 121 A HN 0.891 nan 8.150 nan 0.000 0.469 122 Y N 1.244 121.548 120.300 0.007 0.000 2.442 122 Y HA 0.541 5.092 4.550 0.001 0.000 0.344 122 Y C -1.102 174.812 175.900 0.024 0.000 0.976 122 Y CA -0.634 57.462 58.100 -0.005 0.000 1.040 122 Y CB 2.175 40.585 38.460 -0.084 0.000 1.228 122 Y HN 0.485 nan 8.280 nan 0.000 0.451 123 V N 5.846 125.614 119.914 -0.245 0.000 2.350 123 V HA 0.787 4.907 4.120 0.000 0.000 0.285 123 V C 0.149 176.206 176.094 -0.061 0.000 1.014 123 V CA -0.177 62.085 62.300 -0.063 0.000 0.831 123 V CB 0.819 32.599 31.823 -0.072 0.000 1.000 123 V HN 0.943 nan 8.190 nan 0.000 0.433 124 G N 2.498 111.421 108.800 0.206 0.000 2.816 124 G HA2 0.674 4.634 3.960 0.000 0.000 0.288 124 G HA3 0.674 4.634 3.960 0.000 0.000 0.288 124 G C -0.300 174.691 174.900 0.151 0.000 1.334 124 G CA 0.028 45.283 45.100 0.258 0.000 0.978 124 G HN 0.615 nan 8.290 nan 0.000 0.493 125 D N -1.692 118.787 120.400 0.132 0.000 2.490 125 D HA 0.142 4.782 4.640 0.000 0.000 0.246 125 D C -0.643 175.717 176.300 0.101 0.000 1.196 125 D CA 0.075 54.131 54.000 0.093 0.000 0.812 125 D CB 1.010 41.848 40.800 0.064 0.000 1.191 125 D HN 0.223 nan 8.370 nan 0.000 0.531 126 D N -0.158 120.301 120.400 0.099 0.000 2.559 126 D HA 0.337 4.978 4.640 0.000 0.000 0.250 126 D C 1.372 177.694 176.300 0.037 0.000 1.135 126 D CA -0.659 53.375 54.000 0.056 0.000 0.955 126 D CB 2.121 42.938 40.800 0.028 0.000 1.442 126 D HN -0.157 nan 8.370 nan 0.000 0.471 127 L N 1.141 122.336 121.223 -0.046 0.000 2.265 127 L HA -0.056 4.284 4.340 0.000 0.000 0.215 127 L C 2.225 179.115 176.870 0.033 0.000 1.117 127 L CA 0.519 55.344 54.840 -0.024 0.000 0.782 127 L CB -0.275 41.709 42.059 -0.126 0.000 0.914 127 L HN 0.435 nan 8.230 nan 0.000 0.441 128 I N 0.074 120.649 120.570 0.008 0.000 2.756 128 I HA -0.243 3.927 4.170 0.000 0.000 0.262 128 I C 1.750 177.865 176.117 -0.004 0.000 1.225 128 I CA 1.477 62.780 61.300 0.006 0.000 1.472 128 I CB -0.305 37.697 38.000 0.004 0.000 1.094 128 I HN 0.202 nan 8.210 nan 0.000 0.454 129 D N -0.714 119.701 120.400 0.025 0.000 2.305 129 D HA -0.176 4.464 4.640 0.000 0.000 0.206 129 D C 1.776 177.992 176.300 -0.141 0.000 0.974 129 D CA 0.451 54.419 54.000 -0.054 0.000 0.871 129 D CB -0.401 40.471 40.800 0.121 0.000 0.947 129 D HN 0.567 nan 8.370 nan 0.000 0.516 130 W N 2.260 123.458 121.300 -0.170 0.000 2.338 130 W HA -0.118 4.542 4.660 -0.000 0.000 0.304 130 W C -1.276 175.116 176.519 -0.211 0.000 1.212 130 W CA 0.938 58.183 57.345 -0.167 0.000 1.264 130 W CB -0.928 28.470 29.460 -0.102 0.000 1.142 130 W HN 0.028 nan 8.180 nan 0.000 0.512 131 P HA -0.220 nan 4.420 nan 0.000 0.216 131 P C 1.809 178.744 177.300 -0.609 0.000 1.153 131 P CA 2.173 65.006 63.100 -0.446 0.000 0.858 131 P CB -0.273 31.288 31.700 -0.232 0.000 0.789 132 V N -1.225 118.284 119.914 -0.675 0.000 2.323 132 V HA -0.219 3.901 4.120 0.000 0.000 0.244 132 V C 2.413 177.924 176.094 -0.972 0.000 1.041 132 V CA 1.796 63.528 62.300 -0.946 0.000 1.025 132 V CB -1.181 29.991 31.823 -1.084 0.000 0.656 132 V HN 0.070 nan 8.190 nan 0.000 0.451 133 M N -0.267 118.807 119.600 -0.877 0.000 2.195 133 M HA -0.256 4.224 4.480 0.000 0.000 0.260 133 M C 2.212 178.009 176.300 -0.838 0.000 1.066 133 M CA 1.946 56.861 55.300 -0.641 0.000 1.089 133 M CB -0.514 31.927 32.600 -0.266 0.000 1.377 133 M HN 0.386 nan 8.290 nan 0.000 0.411 134 E N 0.606 119.991 120.200 -1.358 0.000 2.153 134 E HA -0.190 4.160 4.350 0.000 0.000 0.194 134 E C 1.621 177.893 176.600 -0.548 0.000 0.988 134 E CA 1.105 56.786 56.400 -1.198 0.000 0.811 134 E CB 0.195 29.163 29.700 -1.220 0.000 0.746 134 E HN 0.463 nan 8.360 nan 0.000 0.466 135 K N 0.149 120.247 120.400 -0.504 0.000 2.323 135 K HA 0.043 4.363 4.320 0.000 0.000 0.197 135 K C 0.793 177.305 176.600 -0.147 0.000 1.043 135 K CA 0.329 56.453 56.287 -0.270 0.000 0.997 135 K CB 0.784 33.145 32.500 -0.232 0.000 0.807 135 K HN 0.048 nan 8.250 nan 0.000 0.497 136 V N -2.149 117.635 119.914 -0.216 0.000 3.214 136 V HA 0.336 4.456 4.120 0.000 0.000 0.306 136 V C 1.342 177.430 176.094 -0.009 0.000 1.078 136 V CA -0.198 62.068 62.300 -0.056 0.000 1.077 136 V CB 1.136 32.921 31.823 -0.062 0.000 1.121 136 V HN 0.163 nan 8.190 nan 0.000 0.468 137 G N 0.827 109.650 108.800 0.038 0.000 2.403 137 G HA2 0.049 4.009 3.960 0.000 0.000 0.216 137 G HA3 0.049 4.009 3.960 0.000 0.000 0.216 137 G C 0.341 175.266 174.900 0.041 0.000 1.154 137 G CA 1.025 46.146 45.100 0.036 0.000 0.784 137 G HN 0.816 nan 8.290 nan 0.000 0.538 138 L N 1.725 122.981 121.223 0.054 0.000 2.427 138 L HA 0.534 4.874 4.340 0.000 0.000 0.264 138 L C -0.040 176.891 176.870 0.102 0.000 0.989 138 L CA -0.896 53.988 54.840 0.074 0.000 0.865 138 L CB 1.746 43.842 42.059 0.061 0.000 1.209 138 L HN 0.049 nan 8.230 nan 0.000 0.430 139 S N 3.849 119.619 115.700 0.117 0.000 2.513 139 S HA 0.802 5.272 4.470 0.000 0.000 0.276 139 S C -0.344 174.375 174.600 0.199 0.000 1.254 139 S CA -0.599 57.696 58.200 0.158 0.000 1.053 139 S CB 1.406 64.709 63.200 0.171 0.000 0.958 139 S HN 0.401 nan 8.310 nan 0.000 0.491 140 V N 2.378 122.414 119.914 0.203 0.000 2.540 140 V HA 0.796 4.916 4.120 0.000 0.000 0.302 140 V C 0.173 176.349 176.094 0.136 0.000 1.035 140 V CA -0.710 61.694 62.300 0.173 0.000 0.873 140 V CB 1.493 33.422 31.823 0.177 0.000 0.992 140 V HN 1.193 nan 8.190 nan 0.000 0.428 141 A N 4.052 126.912 122.820 0.066 0.000 2.330 141 A HA 0.845 5.166 4.320 0.000 0.000 0.327 141 A C -0.149 177.415 177.584 -0.034 0.000 1.155 141 A CA -0.569 51.490 52.037 0.038 0.000 0.803 141 A CB 1.496 20.510 19.000 0.024 0.000 1.208 141 A HN 1.343 nan 8.150 nan 0.000 0.477 142 V N 0.428 120.333 119.914 -0.016 0.000 3.051 142 V HA 0.497 4.617 4.120 0.000 0.000 0.306 142 V C 1.480 177.534 176.094 -0.066 0.000 1.083 142 V CA 0.304 62.576 62.300 -0.047 0.000 1.104 142 V CB 0.213 32.025 31.823 -0.019 0.000 1.027 142 V HN 1.490 nan 8.190 nan 0.000 0.483 143 A N 2.141 124.912 122.820 -0.081 0.000 1.958 143 A HA -0.183 4.137 4.320 0.000 0.000 0.221 143 A C 1.468 179.019 177.584 -0.055 0.000 1.178 143 A CA 2.082 54.072 52.037 -0.078 0.000 0.642 143 A CB -0.832 18.129 19.000 -0.065 0.000 0.816 143 A HN 1.218 nan 8.150 nan 0.000 0.453 144 D N -1.101 119.276 120.400 -0.039 0.000 2.559 144 D HA 0.511 5.151 4.640 0.000 0.000 0.234 144 D C 0.391 176.679 176.300 -0.021 0.000 1.226 144 D CA 0.277 54.257 54.000 -0.033 0.000 0.830 144 D CB -0.689 40.095 40.800 -0.026 0.000 1.028 144 D HN 0.398 nan 8.370 nan 0.000 0.492 145 A N 0.458 123.271 122.820 -0.012 0.000 2.409 145 A HA 0.084 4.404 4.320 0.000 0.000 0.246 145 A C 0.452 178.052 177.584 0.027 0.000 1.099 145 A CA -0.309 51.742 52.037 0.024 0.000 0.789 145 A CB -0.086 18.933 19.000 0.033 0.000 1.053 145 A HN 0.507 nan 8.150 nan 0.000 0.503 146 H N 0.706 119.765 119.070 -0.018 0.000 3.034 146 H HA 0.028 4.584 4.556 0.000 0.000 0.324 146 H C -1.604 173.698 175.328 -0.043 0.000 1.015 146 H CA -0.795 55.237 56.048 -0.027 0.000 1.429 146 H CB 0.779 30.528 29.762 -0.022 0.000 1.429 146 H HN 0.223 nan 8.280 nan 0.000 0.585 147 P HA -0.163 nan 4.420 nan 0.000 0.217 147 P C 1.609 178.879 177.300 -0.050 0.000 1.148 147 P CA 1.166 64.154 63.100 -0.186 0.000 0.828 147 P CB 0.163 31.706 31.700 -0.261 0.000 0.783 148 L N -2.227 119.069 121.223 0.123 0.000 2.478 148 L HA -0.045 4.295 4.340 0.000 0.000 0.223 148 L C 2.108 178.958 176.870 -0.034 0.000 1.140 148 L CA 0.397 55.284 54.840 0.078 0.000 0.842 148 L CB -0.423 41.719 42.059 0.138 0.000 0.953 148 L HN 0.017 nan 8.230 nan 0.000 0.452 149 L N -0.491 120.737 121.223 0.009 0.000 2.253 149 L HA 0.033 4.373 4.340 0.000 0.000 0.205 149 L C 2.203 179.011 176.870 -0.104 0.000 1.078 149 L CA 1.202 55.996 54.840 -0.078 0.000 0.805 149 L CB -0.026 42.048 42.059 0.024 0.000 0.963 149 L HN 0.025 nan 8.230 nan 0.000 0.459 150 I N 0.793 121.327 120.570 -0.061 0.000 2.145 150 I HA -0.269 3.901 4.170 0.000 0.000 0.244 150 I C -0.447 175.619 176.117 -0.085 0.000 1.075 150 I CA 1.634 62.895 61.300 -0.065 0.000 1.332 150 I CB -1.491 36.471 38.000 -0.064 0.000 1.033 150 I HN 0.310 nan 8.210 nan 0.000 0.410 151 P HA -0.050 nan 4.420 nan 0.000 0.233 151 P C 1.193 178.406 177.300 -0.145 0.000 1.167 151 P CA 1.062 64.098 63.100 -0.106 0.000 0.770 151 P CB -0.037 31.600 31.700 -0.105 0.000 0.837 152 R N -0.281 120.064 120.500 -0.258 0.000 2.153 152 R HA 0.225 4.565 4.340 0.000 0.000 0.218 152 R C 1.100 177.325 176.300 -0.126 0.000 1.072 152 R CA 0.281 56.110 56.100 -0.451 0.000 0.990 152 R CB -0.427 29.158 30.300 -1.192 0.000 0.889 152 R HN 0.115 nan 8.270 nan 0.000 0.452 153 A N 1.366 124.190 122.820 0.007 0.000 2.351 153 A HA 0.059 4.379 4.320 0.000 0.000 0.257 153 A C 0.247 177.918 177.584 0.145 0.000 1.087 153 A CA -0.483 51.656 52.037 0.171 0.000 0.798 153 A CB 0.439 19.518 19.000 0.131 0.000 1.033 153 A HN 0.042 nan 8.150 nan 0.000 0.488 154 D N -0.841 119.671 120.400 0.186 0.000 2.117 154 D HA -0.058 4.582 4.640 0.000 0.000 0.197 154 D C -0.252 176.176 176.300 0.213 0.000 0.987 154 D CA 2.063 56.164 54.000 0.169 0.000 0.829 154 D CB 0.000 40.894 40.800 0.156 0.000 0.961 154 D HN 0.532 nan 8.370 nan 0.000 0.460 155 Y N 0.079 120.414 120.300 0.057 0.000 2.457 155 Y HA 0.391 4.941 4.550 -0.000 0.000 0.343 155 Y C -1.334 174.585 175.900 0.031 0.000 0.994 155 Y CA -1.060 57.062 58.100 0.037 0.000 1.031 155 Y CB 1.585 40.063 38.460 0.031 0.000 1.246 155 Y HN -0.396 nan 8.280 nan 0.000 0.449 156 V N 5.524 125.090 119.914 -0.580 0.000 2.384 156 V HA 0.347 4.467 4.120 0.000 0.000 0.287 156 V C 0.084 175.633 176.094 -0.909 0.000 1.020 156 V CA -0.593 61.390 62.300 -0.528 0.000 0.850 156 V CB 1.471 33.136 31.823 -0.264 0.000 0.987 156 V HN 0.906 nan 8.190 nan 0.000 0.436 157 T N 2.575 116.755 114.554 -0.623 0.000 2.856 157 T HA 0.219 4.569 4.350 0.000 0.000 0.306 157 T C 0.989 175.528 174.700 -0.268 0.000 1.062 157 T CA -0.206 61.620 62.100 -0.457 0.000 1.083 157 T CB 1.012 69.751 68.868 -0.214 0.000 0.984 157 T HN 0.511 nan 8.240 nan 0.000 0.542 158 R N 0.427 120.831 120.500 -0.161 0.000 2.127 158 R HA 0.292 4.632 4.340 0.000 0.000 0.217 158 R C 0.525 176.804 176.300 -0.035 0.000 1.074 158 R CA 0.551 56.619 56.100 -0.053 0.000 0.991 158 R CB -0.109 30.228 30.300 0.061 0.000 0.895 158 R HN 0.607 nan 8.270 nan 0.000 0.450 159 I N 0.838 121.369 120.570 -0.065 0.000 2.428 159 I HA 0.308 4.478 4.170 0.000 0.000 0.296 159 I C 0.587 176.681 176.117 -0.037 0.000 0.985 159 I CA -1.416 59.867 61.300 -0.028 0.000 1.260 159 I CB 0.910 38.898 38.000 -0.020 0.000 1.389 159 I HN 0.055 nan 8.210 nan 0.000 0.484 160 A N 4.346 127.157 122.820 -0.014 0.000 2.386 160 A HA 0.501 4.821 4.320 0.000 0.000 0.246 160 A C 0.830 178.409 177.584 -0.007 0.000 1.089 160 A CA -0.000 52.028 52.037 -0.014 0.000 0.790 160 A CB -0.161 18.836 19.000 -0.005 0.000 1.042 160 A HN 0.917 nan 8.150 nan 0.000 0.497 161 G N -0.955 107.842 108.800 -0.006 0.000 2.340 161 G HA2 0.504 4.464 3.960 0.000 0.000 0.245 161 G HA3 0.504 4.464 3.960 0.000 0.000 0.245 161 G C 1.203 176.109 174.900 0.010 0.000 1.294 161 G CA 0.515 45.617 45.100 0.004 0.000 0.896 161 G HN 2.321 nan 8.290 nan 0.000 0.522 162 G N 2.032 110.846 108.800 0.022 0.000 2.162 162 G HA2 -0.263 3.697 3.960 0.000 0.000 0.260 162 G HA3 -0.263 3.697 3.960 0.000 0.000 0.260 162 G C 1.240 176.162 174.900 0.037 0.000 0.976 162 G CA 0.583 45.701 45.100 0.029 0.000 0.655 162 G HN 0.706 nan 8.290 nan 0.000 0.533 163 R N -0.522 119.999 120.500 0.034 0.000 2.476 163 R HA 0.423 4.763 4.340 0.000 0.000 0.276 163 R C 1.629 177.960 176.300 0.051 0.000 0.941 163 R CA 0.992 57.115 56.100 0.039 0.000 1.088 163 R CB 0.641 30.959 30.300 0.030 0.000 1.216 163 R HN 1.338 nan 8.270 nan 0.000 0.533 164 G N -0.082 108.747 108.800 0.048 0.000 2.174 164 G HA2 -0.164 3.796 3.960 0.000 0.000 0.140 164 G HA3 -0.164 3.796 3.960 0.000 0.000 0.140 164 G C 0.855 175.757 174.900 0.003 0.000 1.031 164 G CA 0.132 45.265 45.100 0.055 0.000 0.728 164 G HN 0.266 nan 8.290 nan 0.000 0.496 165 A N -0.050 122.762 122.820 -0.013 0.000 1.933 165 A HA 0.249 4.569 4.320 0.000 0.000 0.218 165 A C 2.515 180.078 177.584 -0.035 0.000 1.175 165 A CA 2.552 54.558 52.037 -0.051 0.000 0.628 165 A CB -0.368 18.612 19.000 -0.033 0.000 0.814 165 A HN 1.023 nan 8.150 nan 0.000 0.444 166 V N 0.011 119.927 119.914 0.005 0.000 2.358 166 V HA -0.206 3.914 4.120 0.000 0.000 0.246 166 V C 2.645 178.757 176.094 0.030 0.000 1.047 166 V CA 2.228 64.539 62.300 0.019 0.000 1.035 166 V CB -0.803 31.042 31.823 0.037 0.000 0.658 166 V HN 0.652 nan 8.190 nan 0.000 0.452 167 R N 1.025 121.556 120.500 0.052 0.000 2.091 167 R HA -0.209 4.131 4.340 0.000 0.000 0.238 167 R C 2.219 178.563 176.300 0.074 0.000 1.136 167 R CA 2.259 58.418 56.100 0.098 0.000 0.959 167 R CB -0.716 29.673 30.300 0.149 0.000 0.856 167 R HN 0.655 nan 8.270 nan 0.000 0.437 168 E N -0.568 119.583 120.200 -0.082 0.000 2.058 168 E HA -0.166 4.184 4.350 0.000 0.000 0.194 168 E C 1.701 178.240 176.600 -0.102 0.000 0.997 168 E CA 1.855 58.028 56.400 -0.377 0.000 0.801 168 E CB 0.027 29.283 29.700 -0.741 0.000 0.746 168 E HN 0.246 nan 8.360 nan 0.000 0.450 169 V N 0.479 120.380 119.914 -0.022 0.000 2.358 169 V HA -0.305 3.815 4.120 0.000 0.000 0.246 169 V C 2.567 178.679 176.094 0.029 0.000 1.047 169 V CA 1.575 63.894 62.300 0.032 0.000 1.035 169 V CB -0.510 31.341 31.823 0.047 0.000 0.658 169 V HN 0.535 nan 8.190 nan 0.000 0.452 170 C N 0.259 119.583 119.300 0.040 0.000 2.432 170 C HA -0.156 4.304 4.460 0.000 0.000 0.277 170 C C 2.563 177.594 174.990 0.068 0.000 1.249 170 C CA 0.947 59.994 59.018 0.049 0.000 1.725 170 C CB -1.049 26.725 27.740 0.057 0.000 2.028 170 C HN 0.592 nan 8.230 nan 0.000 0.477 171 D N 0.605 121.074 120.400 0.115 0.000 2.123 171 D HA -0.118 4.522 4.640 0.000 0.000 0.196 171 D C 1.895 178.258 176.300 0.105 0.000 0.992 171 D CA 0.914 55.007 54.000 0.155 0.000 0.833 171 D CB -0.585 40.401 40.800 0.310 0.000 0.954 171 D HN 0.349 nan 8.370 nan 0.000 0.455 172 L N 0.642 121.906 121.223 0.068 0.000 2.017 172 L HA -0.114 4.226 4.340 0.000 0.000 0.208 172 L C 2.179 179.040 176.870 -0.015 0.000 1.073 172 L CA 1.409 56.246 54.840 -0.005 0.000 0.745 172 L CB -0.562 41.432 42.059 -0.109 0.000 0.894 172 L HN 0.010 nan 8.230 nan 0.000 0.432 173 L N -1.283 119.938 121.223 -0.004 0.000 2.017 173 L HA -0.243 4.097 4.340 0.000 0.000 0.208 173 L C 2.534 179.408 176.870 0.006 0.000 1.073 173 L CA 1.425 56.263 54.840 -0.002 0.000 0.745 173 L CB -0.732 41.330 42.059 0.005 0.000 0.894 173 L HN 0.305 nan 8.230 nan 0.000 0.432 174 L N -0.722 120.512 121.223 0.018 0.000 2.046 174 L HA -0.227 4.113 4.340 0.000 0.000 0.208 174 L C 2.585 179.467 176.870 0.019 0.000 1.077 174 L CA 0.756 55.608 54.840 0.020 0.000 0.747 174 L CB -0.564 41.513 42.059 0.030 0.000 0.896 174 L HN 0.217 nan 8.230 nan 0.000 0.432 175 L N 0.438 121.675 121.223 0.024 0.000 2.042 175 L HA -0.167 4.173 4.340 0.000 0.000 0.210 175 L C 2.632 179.506 176.870 0.006 0.000 1.076 175 L CA 2.027 56.878 54.840 0.019 0.000 0.749 175 L CB -0.712 41.362 42.059 0.026 0.000 0.893 175 L HN 0.163 nan 8.230 nan 0.000 0.432 176 A N -1.335 121.484 122.820 -0.003 0.000 1.972 176 A HA -0.224 4.096 4.320 0.000 0.000 0.219 176 A C 2.106 179.688 177.584 -0.003 0.000 1.169 176 A CA 1.790 53.822 52.037 -0.009 0.000 0.635 176 A CB -0.467 18.521 19.000 -0.020 0.000 0.810 176 A HN 0.688 nan 8.150 nan 0.000 0.446 177 Q N -1.609 118.191 119.800 0.000 0.000 2.319 177 Q HA 0.318 4.658 4.340 0.000 0.000 0.202 177 Q C 0.783 176.785 176.000 0.003 0.000 0.896 177 Q CA 0.250 56.054 55.803 0.002 0.000 0.942 177 Q CB 0.359 29.098 28.738 0.002 0.000 1.083 177 Q HN 0.807 nan 8.270 nan 0.000 0.510 178 G N 1.880 110.683 108.800 0.005 0.000 2.272 178 G HA2 -0.309 3.651 3.960 0.000 0.000 0.280 178 G HA3 -0.309 3.651 3.960 0.000 0.000 0.280 178 G C 0.344 175.249 174.900 0.008 0.000 1.067 178 G CA 0.584 45.687 45.100 0.007 0.000 0.902 178 G HN 0.334 nan 8.290 nan 0.000 0.500 179 K N -1.263 119.143 120.400 0.010 0.000 2.438 179 K HA 0.333 4.653 4.320 0.000 0.000 0.206 179 K C 2.063 178.674 176.600 0.017 0.000 1.081 179 K CA -0.088 56.205 56.287 0.010 0.000 1.053 179 K CB 0.378 32.882 32.500 0.006 0.000 0.908 179 K HN 0.242 nan 8.250 nan 0.000 0.556 180 L N 1.931 123.168 121.223 0.024 0.000 2.056 180 L HA -0.114 4.226 4.340 0.000 0.000 0.207 180 L C 1.023 177.918 176.870 0.040 0.000 1.078 180 L CA 2.102 56.965 54.840 0.037 0.000 0.749 180 L CB -0.127 41.957 42.059 0.041 0.000 0.901 180 L HN 0.051 nan 8.230 nan 0.000 0.433 181 D N -0.524 119.893 120.400 0.030 0.000 2.144 181 D HA -0.128 4.512 4.640 0.000 0.000 0.200 181 D C 1.376 177.694 176.300 0.031 0.000 0.978 181 D CA 1.192 55.209 54.000 0.029 0.000 0.833 181 D CB -0.017 40.794 40.800 0.019 0.000 0.961 181 D HN 0.374 nan 8.370 nan 0.000 0.470 182 E N 0.038 120.252 120.200 0.024 0.000 2.451 182 E HA 0.292 4.642 4.350 0.000 0.000 0.194 182 E C -0.187 176.422 176.600 0.016 0.000 1.027 182 E CA -0.136 56.276 56.400 0.020 0.000 0.914 182 E CB 0.320 30.027 29.700 0.012 0.000 1.054 182 E HN 0.123 nan 8.360 nan 0.000 0.461 183 A N 1.386 124.220 122.820 0.023 0.000 2.362 183 A HA 0.432 4.752 4.320 0.000 0.000 0.276 183 A C -0.140 177.442 177.584 -0.003 0.000 1.153 183 A CA -0.248 51.790 52.037 0.002 0.000 0.813 183 A CB 0.310 19.315 19.000 0.007 0.000 1.081 183 A HN -0.111 nan 8.150 nan 0.000 0.507 184 K N 1.338 121.702 120.400 -0.059 0.000 2.397 184 K HA 0.693 5.013 4.320 0.000 0.000 0.253 184 K C 0.271 176.732 176.600 -0.233 0.000 0.932 184 K CA 0.204 56.443 56.287 -0.080 0.000 0.795 184 K CB 2.292 34.782 32.500 -0.017 0.000 1.159 184 K HN 0.909 nan 8.250 nan 0.000 0.424 185 G N 1.088 109.615 108.800 -0.455 0.000 2.975 185 G HA2 0.481 4.441 3.960 0.000 0.000 0.291 185 G HA3 0.481 4.441 3.960 0.000 0.000 0.291 185 G C -1.518 173.226 174.900 -0.260 0.000 1.334 185 G CA -0.609 44.169 45.100 -0.536 0.000 0.843 185 G HN 0.352 nan 8.290 nan 0.000 0.548 186 Q N -0.114 119.613 119.800 -0.121 0.000 2.333 186 Q HA 0.557 4.897 4.340 0.000 0.000 0.268 186 Q C -0.251 175.907 176.000 0.263 0.000 1.007 186 Q CA -0.382 55.489 55.803 0.113 0.000 0.810 186 Q CB 2.040 30.802 28.738 0.041 0.000 1.264 186 Q HN 0.391 nan 8.270 nan 0.000 0.452 187 S N 3.840 119.760 115.700 0.367 0.000 4.120 187 S HA 0.356 4.826 4.470 0.000 0.000 0.215 187 S C -0.159 174.516 174.600 0.125 0.000 1.347 187 S CA -0.260 58.092 58.200 0.254 0.000 0.889 187 S CB -1.031 62.214 63.200 0.075 0.000 1.585 187 S HN 0.557 nan 8.310 nan 0.000 0.447 188 I N 0.000 120.636 120.570 0.110 0.000 2.984 188 I HA 0.000 4.170 4.170 0.000 0.000 0.288 188 I CA 0.000 61.337 61.300 0.062 0.000 1.566 188 I CB 0.000 38.023 38.000 0.039 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494