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 2r8e_1_D 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 GKL 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 0.000 176.886 176.870 0.026 0.000 1.165 8 L CA 0.000 54.851 54.840 0.018 0.000 0.813 8 L CB 0.000 42.064 42.059 0.008 0.000 0.961 9 A N 1.547 124.381 122.820 0.024 0.000 2.409 9 A HA 0.873 5.195 4.320 0.003 0.000 0.262 9 A C 0.630 178.235 177.584 0.035 0.000 1.113 9 A CA 0.359 52.413 52.037 0.029 0.000 0.790 9 A CB 0.320 19.332 19.000 0.020 0.000 1.046 9 A HN 2.594 nan 8.150 nan 0.000 0.496 10 T N -1.458 113.129 114.554 0.054 0.000 2.901 10 T HA 0.332 4.683 4.350 0.003 0.000 0.293 10 T C 0.901 175.625 174.700 0.041 0.000 1.084 10 T CA -0.053 62.091 62.100 0.074 0.000 1.008 10 T CB 0.705 69.661 68.868 0.146 0.000 1.170 10 T HN 1.416 nan 8.240 nan 0.000 0.509 11 C N 0.243 119.524 119.300 -0.031 0.000 2.466 11 C HA 0.213 4.675 4.460 0.003 0.000 0.283 11 C C 1.379 176.171 174.990 -0.331 0.000 1.472 11 C CA -0.175 58.722 59.018 -0.201 0.000 1.765 11 C CB -2.408 25.152 27.740 -0.300 0.000 1.724 11 C HN 0.815 nan 8.230 nan 0.000 0.560 12 Y N 1.795 122.131 120.300 0.059 0.000 2.467 12 Y HA 0.488 5.037 4.550 -0.002 0.000 0.250 12 Y C 1.518 177.463 175.900 0.075 0.000 1.155 12 Y CA 0.622 58.767 58.100 0.074 0.000 1.249 12 Y CB -0.086 38.441 38.460 0.112 0.000 1.146 12 Y HN 0.615 nan 8.280 nan 0.000 0.524 13 G N 0.016 108.918 108.800 0.171 0.000 2.440 13 G HA2 -0.058 3.904 3.960 0.003 0.000 0.684 13 G HA3 -0.058 3.904 3.960 0.003 0.000 0.684 13 G C -3.158 171.821 174.900 0.133 0.000 1.309 13 G CA -1.633 43.544 45.100 0.129 0.000 0.931 13 G HN -0.193 nan 8.290 nan 0.000 0.612 14 P HA 0.401 nan 4.420 nan 0.000 0.266 14 P C 0.415 177.785 177.300 0.118 0.000 1.195 14 P CA 0.062 63.215 63.100 0.087 0.000 0.768 14 P CB 1.083 32.823 31.700 0.066 0.000 0.838 15 V N -0.270 119.698 119.914 0.090 0.000 3.046 15 V HA 0.747 4.869 4.120 0.003 0.000 0.316 15 V C 0.015 176.146 176.094 0.061 0.000 1.104 15 V CA -0.999 61.357 62.300 0.093 0.000 1.006 15 V CB 1.676 33.502 31.823 0.006 0.000 1.058 15 V HN 0.584 nan 8.190 nan 0.000 0.440 16 S N 1.780 117.521 115.700 0.068 0.000 2.603 16 S HA 0.583 5.055 4.470 0.003 0.000 0.268 16 S C 1.355 175.971 174.600 0.027 0.000 1.317 16 S CA 0.046 58.275 58.200 0.049 0.000 1.012 16 S CB 1.211 64.446 63.200 0.058 0.000 0.926 16 S HN 1.938 nan 8.310 nan 0.000 0.539 17 A N 1.365 124.199 122.820 0.023 0.000 1.940 17 A HA -0.115 4.207 4.320 0.003 0.000 0.219 17 A C 1.776 179.368 177.584 0.013 0.000 1.176 17 A CA 1.778 53.824 52.037 0.014 0.000 0.631 17 A CB -1.008 18.001 19.000 0.015 0.000 0.814 17 A HN 0.887 nan 8.150 nan 0.000 0.446 18 D N -0.398 120.015 120.400 0.021 0.000 2.117 18 D HA -0.089 4.553 4.640 0.003 0.000 0.198 18 D C 2.068 178.380 176.300 0.019 0.000 0.982 18 D CA 1.371 55.385 54.000 0.023 0.000 0.828 18 D CB -0.410 40.410 40.800 0.033 0.000 0.967 18 D HN 0.219 nan 8.370 nan 0.000 0.464 19 V N 0.920 120.846 119.914 0.020 0.000 2.358 19 V HA -0.236 3.886 4.120 0.003 0.000 0.246 19 V C 2.368 178.436 176.094 -0.043 0.000 1.047 19 V CA 1.281 63.579 62.300 -0.004 0.000 1.035 19 V CB -0.338 31.482 31.823 -0.005 0.000 0.658 19 V HN 0.124 nan 8.190 nan 0.000 0.452 20 M N 0.634 120.211 119.600 -0.038 0.000 2.117 20 M HA -0.089 4.393 4.480 0.003 0.000 0.262 20 M C 2.046 178.332 176.300 -0.023 0.000 1.065 20 M CA 2.163 57.439 55.300 -0.041 0.000 1.114 20 M CB -0.697 31.888 32.600 -0.025 0.000 1.361 20 M HN 0.272 nan 8.290 nan 0.000 0.408 21 A N -0.445 122.369 122.820 -0.010 0.000 1.933 21 A HA -0.193 4.129 4.320 0.003 0.000 0.218 21 A C 2.156 179.739 177.584 -0.002 0.000 1.175 21 A CA 1.915 53.950 52.037 -0.003 0.000 0.628 21 A CB -0.609 18.394 19.000 0.004 0.000 0.814 21 A HN 0.573 nan 8.150 nan 0.000 0.444 22 K N -0.258 120.142 120.400 -0.001 0.000 2.057 22 K HA -0.034 4.288 4.320 0.003 0.000 0.207 22 K C 2.283 178.880 176.600 -0.004 0.000 1.049 22 K CA 1.128 57.418 56.287 0.005 0.000 0.931 22 K CB -0.327 32.182 32.500 0.015 0.000 0.714 22 K HN 0.427 nan 8.250 nan 0.000 0.440 23 A N 1.570 124.377 122.820 -0.022 0.000 1.933 23 A HA -0.210 4.111 4.320 0.003 0.000 0.218 23 A C 2.084 179.657 177.584 -0.019 0.000 1.175 23 A CA 1.444 53.462 52.037 -0.032 0.000 0.628 23 A CB -0.365 18.596 19.000 -0.065 0.000 0.814 23 A HN 0.262 nan 8.150 nan 0.000 0.444 24 E N 0.294 120.485 120.200 -0.015 0.000 2.204 24 E HA -0.176 4.175 4.350 0.003 0.000 0.195 24 E C 0.978 177.575 176.600 -0.006 0.000 0.990 24 E CA 1.216 57.611 56.400 -0.010 0.000 0.821 24 E CB -0.254 29.441 29.700 -0.007 0.000 0.750 24 E HN 0.718 nan 8.360 nan 0.000 0.477 25 N N -0.422 118.277 118.700 -0.003 0.000 2.270 25 N HA 0.066 4.808 4.740 0.003 0.000 0.198 25 N C -0.425 175.086 175.510 0.002 0.000 1.117 25 N CA -0.288 52.762 53.050 0.000 0.000 0.845 25 N CB 0.467 38.956 38.487 0.004 0.000 0.980 25 N HN -0.004 nan 8.380 nan 0.000 0.486 26 I N 1.250 121.821 120.570 0.002 0.000 2.396 26 I HA 0.105 4.277 4.170 0.003 0.000 0.289 26 I C 1.090 177.207 176.117 0.001 0.000 1.056 26 I CA 0.277 61.581 61.300 0.006 0.000 1.365 26 I CB 1.184 39.188 38.000 0.008 0.000 1.407 26 I HN 0.139 nan 8.210 nan 0.000 0.509 27 R N 4.344 124.845 120.500 0.001 0.000 2.335 27 R HA 0.287 4.629 4.340 0.003 0.000 0.210 27 R C -0.439 175.855 176.300 -0.010 0.000 0.892 27 R CA -0.107 55.989 56.100 -0.007 0.000 1.048 27 R CB 0.626 30.919 30.300 -0.013 0.000 1.067 27 R HN 0.423 nan 8.270 nan 0.000 0.524 28 L N 0.957 122.179 121.223 -0.001 0.000 2.470 28 L HA 0.442 4.784 4.340 0.003 0.000 0.268 28 L C -1.796 175.086 176.870 0.021 0.000 0.964 28 L CA -0.999 53.840 54.840 -0.002 0.000 0.839 28 L CB 1.931 43.981 42.059 -0.015 0.000 1.276 28 L HN -0.161 nan 8.230 nan 0.000 0.403 29 L N 6.384 127.614 121.223 0.012 0.000 2.298 29 L HA 0.651 4.993 4.340 0.003 0.000 0.284 29 L C -1.128 175.735 176.870 -0.010 0.000 1.013 29 L CA -0.061 54.783 54.840 0.007 0.000 0.824 29 L CB 1.040 43.096 42.059 -0.004 0.000 1.221 29 L HN 0.563 nan 8.230 nan 0.000 0.418 30 I N 6.210 126.760 120.570 -0.033 0.000 2.359 30 I HA 0.369 4.541 4.170 0.003 0.000 0.294 30 I C -0.721 175.183 176.117 -0.356 0.000 0.987 30 I CA -0.546 60.683 61.300 -0.119 0.000 1.225 30 I CB 1.361 39.353 38.000 -0.013 0.000 1.366 30 I HN 0.461 nan 8.210 nan 0.000 0.466 31 L N 5.190 126.245 121.223 -0.280 0.000 2.349 31 L HA 0.397 4.739 4.340 0.003 0.000 0.278 31 L C -0.403 176.322 176.870 -0.242 0.000 0.996 31 L CA -0.746 53.934 54.840 -0.266 0.000 0.825 31 L CB 1.820 43.821 42.059 -0.096 0.000 1.243 31 L HN 0.518 nan 8.230 nan 0.000 0.412 32 D N 1.552 121.785 120.400 -0.279 0.000 2.382 32 D HA 0.155 4.797 4.640 0.003 0.000 0.240 32 D C 0.570 176.880 176.300 0.016 0.000 1.146 32 D CA -0.174 53.780 54.000 -0.076 0.000 0.897 32 D CB 1.739 42.548 40.800 0.015 0.000 1.197 32 D HN 0.179 nan 8.370 nan 0.000 0.432 33 V N 1.944 121.899 119.914 0.069 0.000 2.326 33 V HA -0.025 4.096 4.120 0.003 0.000 0.237 33 V C 0.442 176.584 176.094 0.081 0.000 1.044 33 V CA 0.918 63.291 62.300 0.120 0.000 1.035 33 V CB -0.396 31.522 31.823 0.159 0.000 0.675 33 V HN 0.625 nan 8.190 nan 0.000 0.470 34 D N 0.786 121.220 120.400 0.057 0.000 2.371 34 D HA 0.344 4.986 4.640 0.003 0.000 0.256 34 D C 1.112 177.430 176.300 0.029 0.000 1.193 34 D CA 1.305 55.319 54.000 0.024 0.000 0.881 34 D CB 0.947 41.758 40.800 0.018 0.000 1.143 34 D HN 0.583 nan 8.370 nan 0.000 0.473 35 G N 1.304 110.113 108.800 0.014 0.000 2.176 35 G HA2 -0.291 3.671 3.960 0.003 0.000 0.253 35 G HA3 -0.291 3.671 3.960 0.003 0.000 0.253 35 G C 0.778 175.698 174.900 0.034 0.000 0.979 35 G CA 0.330 45.443 45.100 0.021 0.000 0.641 35 G HN 0.476 nan 8.290 nan 0.000 0.530 36 V N -0.262 119.677 119.914 0.042 0.000 3.264 36 V HA 0.334 4.456 4.120 0.003 0.000 0.217 36 V C 2.417 178.549 176.094 0.063 0.000 1.236 36 V CA 1.114 63.441 62.300 0.046 0.000 1.287 36 V CB -0.302 31.543 31.823 0.036 0.000 1.241 36 V HN 0.187 nan 8.190 nan 0.000 0.518 37 L N 1.165 122.447 121.223 0.097 0.000 2.291 37 L HA 0.072 4.414 4.340 0.003 0.000 0.214 37 L C 1.288 178.245 176.870 0.144 0.000 1.120 37 L CA 1.052 56.001 54.840 0.181 0.000 0.799 37 L CB -0.070 42.177 42.059 0.312 0.000 0.925 37 L HN 0.525 nan 8.230 nan 0.000 0.446 38 S N -1.919 113.798 115.700 0.028 0.000 2.726 38 S HA 0.185 4.657 4.470 0.003 0.000 0.308 38 S C 0.346 174.933 174.600 -0.021 0.000 1.115 38 S CA -0.426 57.729 58.200 -0.074 0.000 0.965 38 S CB 1.502 64.596 63.200 -0.177 0.000 1.145 38 S HN 0.214 nan 8.310 nan 0.000 0.532 39 D N -0.886 119.500 120.400 -0.023 0.000 2.352 39 D HA 0.196 4.838 4.640 0.003 0.000 0.232 39 D C 1.397 177.683 176.300 -0.023 0.000 1.055 39 D CA 0.693 54.691 54.000 -0.003 0.000 0.891 39 D CB -0.840 39.975 40.800 0.025 0.000 0.897 39 D HN 1.292 nan 8.370 nan 0.000 0.529 40 G N -0.377 108.402 108.800 -0.035 0.000 2.179 40 G HA2 -0.265 3.697 3.960 0.003 0.000 0.260 40 G HA3 -0.265 3.697 3.960 0.003 0.000 0.260 40 G C 0.077 174.929 174.900 -0.080 0.000 0.977 40 G CA 0.404 45.480 45.100 -0.041 0.000 0.641 40 G HN 0.429 nan 8.290 nan 0.000 0.533 41 L N 0.163 121.310 121.223 -0.126 0.000 2.352 41 L HA 0.815 5.157 4.340 0.003 0.000 0.269 41 L C 0.414 177.134 176.870 -0.250 0.000 1.034 41 L CA -1.131 53.556 54.840 -0.254 0.000 0.806 41 L CB 1.864 43.646 42.059 -0.463 0.000 1.244 41 L HN 0.207 nan 8.230 nan 0.000 0.447 42 I N 0.721 121.116 120.570 -0.292 0.000 2.447 42 I HA 0.336 4.508 4.170 0.003 0.000 0.287 42 I C -1.359 174.611 176.117 -0.245 0.000 1.023 42 I CA -0.414 60.785 61.300 -0.168 0.000 1.083 42 I CB 1.343 39.300 38.000 -0.071 0.000 1.245 42 I HN 0.375 nan 8.210 nan 0.000 0.434 43 Y N 7.633 127.914 120.300 -0.032 0.000 2.341 43 Y HA 0.524 5.074 4.550 -0.001 0.000 0.340 43 Y C 0.002 175.894 175.900 -0.013 0.000 0.997 43 Y CA -0.427 57.660 58.100 -0.022 0.000 1.149 43 Y CB 1.238 39.684 38.460 -0.024 0.000 1.171 43 Y HN 0.370 nan 8.280 nan 0.000 0.494 44 M N 2.735 122.393 119.600 0.097 0.000 2.465 44 M HA 0.660 5.142 4.480 0.003 0.000 0.316 44 M C 0.218 176.552 176.300 0.056 0.000 1.121 44 M CA -0.576 54.761 55.300 0.061 0.000 0.934 44 M CB 2.376 34.991 32.600 0.025 0.000 1.692 44 M HN 0.812 nan 8.290 nan 0.000 0.444 45 G N 0.434 109.262 108.800 0.046 0.000 2.685 45 G HA2 0.361 4.323 3.960 0.003 0.000 0.298 45 G HA3 0.361 4.323 3.960 0.003 0.000 0.298 45 G C -0.014 174.901 174.900 0.026 0.000 1.277 45 G CA -0.583 44.539 45.100 0.037 0.000 0.986 45 G HN 0.707 nan 8.290 nan 0.000 0.487 46 N N -0.512 118.201 118.700 0.021 0.000 2.515 46 N HA -0.050 4.692 4.740 0.003 0.000 0.185 46 N C 0.894 176.413 175.510 0.015 0.000 1.109 46 N CA 0.407 53.467 53.050 0.016 0.000 0.903 46 N CB 0.166 38.662 38.487 0.014 0.000 0.969 46 N HN 0.541 nan 8.380 nan 0.000 0.450 47 N N -0.533 118.177 118.700 0.016 0.000 2.251 47 N HA 0.205 4.947 4.740 0.003 0.000 0.217 47 N C 0.730 176.250 175.510 0.017 0.000 1.124 47 N CA 0.210 53.269 53.050 0.015 0.000 0.843 47 N CB 0.841 39.336 38.487 0.013 0.000 1.024 47 N HN 0.052 nan 8.380 nan 0.000 0.501 48 G N 0.818 109.629 108.800 0.019 0.000 2.162 48 G HA2 -0.312 3.650 3.960 0.003 0.000 0.260 48 G HA3 -0.312 3.650 3.960 0.003 0.000 0.260 48 G C -0.227 174.688 174.900 0.025 0.000 0.976 48 G CA -0.154 44.959 45.100 0.021 0.000 0.655 48 G HN 0.372 nan 8.290 nan 0.000 0.533 49 E N 0.513 120.730 120.200 0.028 0.000 2.442 49 E HA 0.452 4.804 4.350 0.003 0.000 0.262 49 E C 0.405 177.032 176.600 0.044 0.000 1.004 49 E CA 0.562 56.981 56.400 0.033 0.000 0.928 49 E CB 0.730 30.450 29.700 0.032 0.000 0.937 49 E HN 0.508 nan 8.360 nan 0.000 0.446 50 E N 3.378 123.608 120.200 0.049 0.000 2.260 50 E HA 0.275 4.627 4.350 0.003 0.000 0.266 50 E C -1.405 175.239 176.600 0.073 0.000 0.887 50 E CA -0.566 55.873 56.400 0.065 0.000 0.777 50 E CB 0.662 30.395 29.700 0.054 0.000 1.205 50 E HN 0.290 nan 8.360 nan 0.000 0.414 51 L N 2.852 124.139 121.223 0.108 0.000 2.341 51 L HA 0.639 4.981 4.340 0.003 0.000 0.267 51 L C -0.245 176.715 176.870 0.150 0.000 1.009 51 L CA -1.003 53.886 54.840 0.081 0.000 0.819 51 L CB 1.804 43.851 42.059 -0.021 0.000 1.323 51 L HN 0.577 nan 8.230 nan 0.000 0.425 52 K N 0.668 121.088 120.400 0.032 0.000 2.435 52 K HA 0.786 5.108 4.320 0.003 0.000 0.251 52 K C -1.012 175.441 176.600 -0.246 0.000 0.954 52 K CA -0.693 55.554 56.287 -0.066 0.000 0.820 52 K CB 2.811 35.163 32.500 -0.247 0.000 1.292 52 K HN 0.722 nan 8.250 nan 0.000 0.436 53 A N 2.485 125.161 122.820 -0.241 0.000 2.271 53 A HA 0.655 4.977 4.320 0.003 0.000 0.317 53 A C -1.091 176.287 177.584 -0.344 0.000 1.245 53 A CA -0.515 51.397 52.037 -0.208 0.000 0.857 53 A CB -0.063 18.912 19.000 -0.043 0.000 1.175 53 A HN 0.558 nan 8.150 nan 0.000 0.512 54 F N 0.879 120.854 119.950 0.042 0.000 2.450 54 F HA 0.441 4.971 4.527 0.005 0.000 0.328 54 F C 0.698 176.520 175.800 0.036 0.000 1.068 54 F CA -0.542 57.481 58.000 0.040 0.000 1.007 54 F CB 1.659 40.679 39.000 0.033 0.000 1.251 54 F HN 0.658 nan 8.300 nan 0.000 0.492 55 N N -0.333 118.521 118.700 0.257 0.000 2.408 55 N HA 0.334 5.076 4.740 0.003 0.000 0.280 55 N C 0.269 175.863 175.510 0.140 0.000 1.002 55 N CA -0.371 52.772 53.050 0.155 0.000 0.907 55 N CB 1.638 40.200 38.487 0.125 0.000 1.161 55 N HN 0.402 nan 8.380 nan 0.000 0.488 56 V N 4.000 123.980 119.914 0.109 0.000 2.358 56 V HA -0.167 3.954 4.120 0.003 0.000 0.246 56 V C 2.209 178.367 176.094 0.107 0.000 1.047 56 V CA 1.580 63.937 62.300 0.094 0.000 1.035 56 V CB -0.507 31.356 31.823 0.067 0.000 0.658 56 V HN 0.709 nan 8.190 nan 0.000 0.452 57 R N -0.112 120.450 120.500 0.103 0.000 2.148 57 R HA -0.143 4.199 4.340 0.003 0.000 0.227 57 R C 1.975 178.371 176.300 0.160 0.000 1.103 57 R CA 1.427 57.605 56.100 0.130 0.000 0.983 57 R CB -0.451 29.913 30.300 0.107 0.000 0.874 57 R HN 0.522 nan 8.270 nan 0.000 0.451 58 D N 0.053 120.530 120.400 0.129 0.000 2.117 58 D HA -0.103 4.538 4.640 0.003 0.000 0.197 58 D C 1.915 178.272 176.300 0.094 0.000 0.987 58 D CA 1.504 55.569 54.000 0.109 0.000 0.829 58 D CB -0.485 40.379 40.800 0.106 0.000 0.961 58 D HN 0.348 nan 8.370 nan 0.000 0.460 59 G N -0.419 108.438 108.800 0.096 0.000 2.440 59 G HA2 -0.319 3.643 3.960 0.003 0.000 0.218 59 G HA3 -0.319 3.643 3.960 0.003 0.000 0.218 59 G C 1.631 176.582 174.900 0.085 0.000 1.154 59 G CA 0.730 45.868 45.100 0.063 0.000 0.767 59 G HN 0.343 nan 8.290 nan 0.000 0.552 60 Y N 1.722 122.033 120.300 0.019 0.000 2.181 60 Y HA -0.018 4.534 4.550 0.002 0.000 0.288 60 Y C 2.797 178.710 175.900 0.023 0.000 1.146 60 Y CA 1.522 59.633 58.100 0.019 0.000 1.164 60 Y CB -0.305 38.170 38.460 0.025 0.000 0.982 60 Y HN 0.151 nan 8.280 nan 0.000 0.515 61 G N 0.437 109.265 108.800 0.046 0.000 2.440 61 G HA2 -0.273 3.688 3.960 0.003 0.000 0.218 61 G HA3 -0.273 3.688 3.960 0.003 0.000 0.218 61 G C 1.643 176.493 174.900 -0.084 0.000 1.154 61 G CA 1.379 46.462 45.100 -0.029 0.000 0.767 61 G HN 0.498 nan 8.290 nan 0.000 0.552 62 I N 0.056 120.596 120.570 -0.051 0.000 2.226 62 I HA -0.127 4.045 4.170 0.003 0.000 0.245 62 I C 2.971 179.036 176.117 -0.087 0.000 1.100 62 I CA 0.712 61.980 61.300 -0.053 0.000 1.374 62 I CB -0.097 37.883 38.000 -0.034 0.000 1.057 62 I HN -0.005 nan 8.210 nan 0.000 0.413 63 R N 0.174 120.600 120.500 -0.123 0.000 2.081 63 R HA -0.135 4.206 4.340 0.003 0.000 0.235 63 R C 2.363 178.550 176.300 -0.189 0.000 1.131 63 R CA 1.419 57.434 56.100 -0.142 0.000 0.960 63 R CB -1.375 28.837 30.300 -0.146 0.000 0.856 63 R HN 0.414 nan 8.270 nan 0.000 0.436 64 C N 0.291 119.411 119.300 -0.300 0.000 2.429 64 C HA -0.048 4.413 4.460 0.003 0.000 0.277 64 C C 2.911 177.822 174.990 -0.131 0.000 1.262 64 C CA 0.705 59.568 59.018 -0.258 0.000 1.733 64 C CB -1.122 26.421 27.740 -0.328 0.000 2.010 64 C HN 0.555 nan 8.230 nan 0.000 0.483 65 A N 0.408 123.167 122.820 -0.101 0.000 1.883 65 A HA -0.151 4.170 4.320 0.003 0.000 0.217 65 A C 2.097 179.653 177.584 -0.045 0.000 1.186 65 A CA 1.641 53.644 52.037 -0.056 0.000 0.624 65 A CB -0.701 18.276 19.000 -0.039 0.000 0.822 65 A HN 0.614 nan 8.150 nan 0.000 0.444 66 L N -0.120 121.074 121.223 -0.048 0.000 2.131 66 L HA -0.135 4.207 4.340 0.003 0.000 0.210 66 L C 2.636 179.488 176.870 -0.031 0.000 1.092 66 L CA 1.689 56.511 54.840 -0.030 0.000 0.759 66 L CB -0.565 41.477 42.059 -0.028 0.000 0.903 66 L HN 0.659 nan 8.230 nan 0.000 0.435 67 T N -5.845 108.681 114.554 -0.048 0.000 3.129 67 T HA 0.064 4.416 4.350 0.003 0.000 0.251 67 T C 1.125 175.805 174.700 -0.032 0.000 1.117 67 T CA 0.211 62.288 62.100 -0.039 0.000 1.034 67 T CB 0.129 68.968 68.868 -0.048 0.000 0.968 67 T HN 0.075 nan 8.240 nan 0.000 0.526 68 S N 1.804 117.484 115.700 -0.033 0.000 2.624 68 S HA 0.294 4.766 4.470 0.003 0.000 0.246 68 S C 0.027 174.617 174.600 -0.017 0.000 1.072 68 S CA -0.339 57.846 58.200 -0.025 0.000 1.045 68 S CB -0.242 62.940 63.200 -0.029 0.000 0.851 68 S HN 0.556 nan 8.310 nan 0.000 0.480 69 D N 1.271 121.663 120.400 -0.013 0.000 2.870 69 D HA -0.178 4.464 4.640 0.003 0.000 0.228 69 D C -0.685 175.610 176.300 -0.008 0.000 1.147 69 D CA 0.620 54.615 54.000 -0.008 0.000 0.757 69 D CB -1.538 39.258 40.800 -0.007 0.000 1.091 69 D HN 0.525 nan 8.370 nan 0.000 0.429 70 I N 0.755 121.319 120.570 -0.009 0.000 2.382 70 I HA 0.259 4.431 4.170 0.003 0.000 0.285 70 I C 0.567 176.683 176.117 -0.001 0.000 1.007 70 I CA -1.030 60.265 61.300 -0.008 0.000 1.142 70 I CB 1.570 39.563 38.000 -0.011 0.000 1.289 70 I HN -0.073 nan 8.210 nan 0.000 0.453 71 E N 5.316 125.516 120.200 0.001 0.000 2.390 71 E HA 0.368 4.720 4.350 0.003 0.000 0.261 71 E C -1.188 175.423 176.600 0.018 0.000 1.076 71 E CA -0.044 56.366 56.400 0.017 0.000 0.905 71 E CB 1.138 30.829 29.700 -0.016 0.000 0.984 71 E HN 0.298 nan 8.360 nan 0.000 0.427 72 V N 2.471 122.416 119.914 0.052 0.000 2.656 72 V HA 0.826 4.947 4.120 0.003 0.000 0.307 72 V C -0.400 175.748 176.094 0.090 0.000 1.051 72 V CA -0.437 61.888 62.300 0.042 0.000 0.893 72 V CB 1.398 33.233 31.823 0.020 0.000 0.999 72 V HN 0.812 nan 8.190 nan 0.000 0.426 73 A N 5.091 127.954 122.820 0.072 0.000 2.469 73 A HA 0.975 5.297 4.320 0.003 0.000 0.299 73 A C -1.232 176.403 177.584 0.084 0.000 1.098 73 A CA -0.604 51.512 52.037 0.131 0.000 0.737 73 A CB 1.611 20.702 19.000 0.153 0.000 1.312 73 A HN 0.723 nan 8.150 nan 0.000 0.414 74 I N 1.136 121.784 120.570 0.129 0.000 2.582 74 I HA 0.447 4.619 4.170 0.003 0.000 0.292 74 I C -1.177 175.043 176.117 0.172 0.000 1.066 74 I CA -0.375 60.983 61.300 0.096 0.000 1.053 74 I CB 2.087 40.129 38.000 0.070 0.000 1.241 74 I HN 0.499 nan 8.210 nan 0.000 0.421 75 I N 4.559 125.212 120.570 0.138 0.000 2.436 75 I HA 0.441 4.613 4.170 0.003 0.000 0.289 75 I C -0.353 175.848 176.117 0.140 0.000 1.010 75 I CA -0.248 61.156 61.300 0.174 0.000 1.098 75 I CB 2.179 40.264 38.000 0.141 0.000 1.266 75 I HN 0.440 nan 8.210 nan 0.000 0.434 76 T N 3.325 117.965 114.554 0.143 0.000 2.893 76 T HA 0.399 4.751 4.350 0.003 0.000 0.291 76 T C 0.810 175.571 174.700 0.102 0.000 1.028 76 T CA -0.409 61.759 62.100 0.114 0.000 0.995 76 T CB 1.901 70.836 68.868 0.111 0.000 1.051 76 T HN 0.806 nan 8.240 nan 0.000 0.470 77 G N 1.249 110.098 108.800 0.082 0.000 2.880 77 G HA2 0.192 4.154 3.960 0.003 0.000 0.209 77 G HA3 0.192 4.154 3.960 0.003 0.000 0.209 77 G C 0.440 175.375 174.900 0.060 0.000 1.157 77 G CA 0.068 45.209 45.100 0.067 0.000 0.779 77 G HN 0.553 nan 8.290 nan 0.000 0.539 78 R N 0.060 120.598 120.500 0.063 0.000 2.523 78 R HA 0.277 4.619 4.340 0.003 0.000 0.278 78 R C -0.845 175.488 176.300 0.056 0.000 1.150 78 R CA -0.765 55.367 56.100 0.053 0.000 0.987 78 R CB 1.086 31.413 30.300 0.045 0.000 1.232 78 R HN 0.029 nan 8.270 nan 0.000 0.424 79 K N 2.863 123.293 120.400 0.049 0.000 2.484 79 K HA 0.283 4.604 4.320 0.003 0.000 0.280 79 K C -1.296 175.332 176.600 0.046 0.000 1.013 79 K CA 0.616 56.930 56.287 0.045 0.000 1.029 79 K CB 0.680 33.200 32.500 0.033 0.000 0.902 79 K HN 0.616 nan 8.250 nan 0.000 0.481 80 A N 4.273 127.124 122.820 0.052 0.000 2.465 80 A HA 0.189 4.511 4.320 0.003 0.000 0.292 80 A C 0.321 177.939 177.584 0.056 0.000 1.041 80 A CA -0.826 51.245 52.037 0.057 0.000 0.718 80 A CB 1.421 20.465 19.000 0.073 0.000 1.266 80 A HN 0.958 nan 8.150 nan 0.000 0.403 81 K N 1.832 122.260 120.400 0.047 0.000 2.152 81 K HA -0.189 4.132 4.320 0.003 0.000 0.206 81 K C 1.642 178.276 176.600 0.056 0.000 1.048 81 K CA 2.277 58.588 56.287 0.040 0.000 0.933 81 K CB -0.518 32.001 32.500 0.032 0.000 0.721 81 K HN 0.849 nan 8.250 nan 0.000 0.447 82 L N -0.999 120.275 121.223 0.085 0.000 2.131 82 L HA -0.081 4.261 4.340 0.003 0.000 0.210 82 L C 1.883 178.848 176.870 0.159 0.000 1.092 82 L CA 1.263 56.181 54.840 0.131 0.000 0.759 82 L CB -0.733 41.424 42.059 0.163 0.000 0.903 82 L HN -0.117 nan 8.230 nan 0.000 0.435 83 V N 0.222 120.224 119.914 0.148 0.000 2.407 83 V HA -0.155 3.967 4.120 0.003 0.000 0.245 83 V C 2.644 178.750 176.094 0.020 0.000 1.041 83 V CA 1.797 64.172 62.300 0.124 0.000 1.040 83 V CB -0.656 31.252 31.823 0.142 0.000 0.671 83 V HN 0.495 nan 8.190 nan 0.000 0.455 84 E N 0.230 120.443 120.200 0.022 0.000 2.070 84 E HA -0.274 4.078 4.350 0.003 0.000 0.197 84 E C 1.947 178.529 176.600 -0.029 0.000 1.004 84 E CA 1.711 58.106 56.400 -0.009 0.000 0.805 84 E CB -0.216 29.483 29.700 -0.002 0.000 0.744 84 E HN 0.584 nan 8.360 nan 0.000 0.451 85 D N -0.023 120.368 120.400 -0.016 0.000 2.117 85 D HA -0.142 4.499 4.640 0.003 0.000 0.197 85 D C 1.974 178.227 176.300 -0.078 0.000 0.987 85 D CA 0.880 54.863 54.000 -0.028 0.000 0.829 85 D CB -0.162 40.640 40.800 0.003 0.000 0.961 85 D HN -0.056 nan 8.370 nan 0.000 0.460 86 R N 0.651 121.068 120.500 -0.138 0.000 2.081 86 R HA -0.059 4.283 4.340 0.003 0.000 0.235 86 R C 2.185 178.342 176.300 -0.239 0.000 1.131 86 R CA 1.230 57.144 56.100 -0.310 0.000 0.960 86 R CB -1.044 28.783 30.300 -0.788 0.000 0.856 86 R HN 0.177 nan 8.270 nan 0.000 0.436 87 C N -0.214 118.983 119.300 -0.171 0.000 2.429 87 C HA 0.003 4.465 4.460 0.003 0.000 0.277 87 C C 2.767 177.703 174.990 -0.090 0.000 1.262 87 C CA 0.842 59.790 59.018 -0.116 0.000 1.733 87 C CB -1.293 26.402 27.740 -0.075 0.000 2.010 87 C HN 0.670 nan 8.230 nan 0.000 0.483 88 A N 0.062 122.835 122.820 -0.078 0.000 1.902 88 A HA -0.189 4.133 4.320 0.003 0.000 0.217 88 A C 2.187 179.736 177.584 -0.058 0.000 1.181 88 A CA 2.523 54.524 52.037 -0.061 0.000 0.623 88 A CB -1.136 17.835 19.000 -0.048 0.000 0.818 88 A HN 0.564 nan 8.150 nan 0.000 0.443 89 T N 0.308 114.822 114.554 -0.067 0.000 2.720 89 T HA -0.075 4.277 4.350 0.003 0.000 0.268 89 T C 1.590 176.258 174.700 -0.054 0.000 1.037 89 T CA 1.535 63.601 62.100 -0.056 0.000 1.144 89 T CB -0.295 68.534 68.868 -0.065 0.000 0.864 89 T HN 0.375 nan 8.240 nan 0.000 0.444 90 L N -0.083 121.096 121.223 -0.074 0.000 2.567 90 L HA 0.280 4.622 4.340 0.003 0.000 0.225 90 L C 1.844 178.683 176.870 -0.051 0.000 1.119 90 L CA 0.341 55.143 54.840 -0.063 0.000 0.871 90 L CB -0.259 41.749 42.059 -0.085 0.000 1.036 90 L HN 0.485 nan 8.230 nan 0.000 0.459 91 G N 1.227 109.996 108.800 -0.051 0.000 2.137 91 G HA2 -0.275 3.686 3.960 0.003 0.000 0.237 91 G HA3 -0.275 3.686 3.960 0.003 0.000 0.237 91 G C 0.155 175.030 174.900 -0.042 0.000 1.002 91 G CA -0.260 44.813 45.100 -0.045 0.000 0.702 91 G HN 0.285 nan 8.290 nan 0.000 0.515 92 I N 1.666 122.208 120.570 -0.046 0.000 2.396 92 I HA 0.288 4.460 4.170 0.003 0.000 0.289 92 I C 1.759 177.840 176.117 -0.059 0.000 1.056 92 I CA 0.610 61.894 61.300 -0.028 0.000 1.365 92 I CB 1.214 39.200 38.000 -0.023 0.000 1.407 92 I HN 0.276 nan 8.210 nan 0.000 0.509 93 T N 0.216 114.712 114.554 -0.097 0.000 2.990 93 T HA 0.120 4.472 4.350 0.003 0.000 0.250 93 T C 0.516 175.012 174.700 -0.341 0.000 1.041 93 T CA 0.060 62.020 62.100 -0.233 0.000 1.010 93 T CB -0.194 68.487 68.868 -0.312 0.000 1.003 93 T HN 0.490 nan 8.240 nan 0.000 0.499 94 H N 1.255 120.316 119.070 -0.015 0.000 2.818 94 H HA 0.628 5.186 4.556 0.003 0.000 0.269 94 H C -1.036 174.314 175.328 0.036 0.000 1.277 94 H CA -0.699 55.353 56.048 0.008 0.000 1.290 94 H CB 0.611 30.427 29.762 0.088 0.000 1.479 94 H HN 0.119 nan 8.280 nan 0.000 0.507 95 L N 4.009 125.232 121.223 0.001 0.000 2.404 95 L HA 0.364 4.706 4.340 0.003 0.000 0.272 95 L C -1.819 175.007 176.870 -0.073 0.000 0.980 95 L CA -0.754 54.106 54.840 0.033 0.000 0.836 95 L CB 0.418 42.470 42.059 -0.011 0.000 1.238 95 L HN 0.382 nan 8.230 nan 0.000 0.408 96 Y N 3.697 124.035 120.300 0.063 0.000 2.331 96 Y HA 0.641 5.192 4.550 0.003 0.000 0.338 96 Y C 0.140 176.072 175.900 0.054 0.000 0.976 96 Y CA -0.269 57.867 58.100 0.059 0.000 1.137 96 Y CB 1.536 40.039 38.460 0.073 0.000 1.172 96 Y HN 0.542 nan 8.280 nan 0.000 0.478 97 Q N 0.665 120.555 119.800 0.150 0.000 2.399 97 Q HA 0.546 4.888 4.340 0.003 0.000 0.276 97 Q C 0.374 176.435 176.000 0.100 0.000 1.098 97 Q CA -0.663 55.206 55.803 0.109 0.000 0.827 97 Q CB 2.261 31.037 28.738 0.064 0.000 1.386 97 Q HN 0.953 nan 8.270 nan 0.000 0.443 98 G N 1.422 110.272 108.800 0.083 0.000 2.221 98 G HA2 -0.225 3.737 3.960 0.003 0.000 0.265 98 G HA3 -0.225 3.737 3.960 0.003 0.000 0.265 98 G C -0.210 174.734 174.900 0.073 0.000 1.041 98 G CA -0.031 45.110 45.100 0.067 0.000 0.807 98 G HN 0.338 nan 8.290 nan 0.000 0.502 99 Q N -0.003 119.850 119.800 0.087 0.000 2.261 99 Q HA 0.483 4.825 4.340 0.003 0.000 0.252 99 Q C 1.473 177.508 176.000 0.058 0.000 0.915 99 Q CA 0.299 56.153 55.803 0.085 0.000 0.915 99 Q CB 1.449 30.249 28.738 0.103 0.000 1.204 99 Q HN 0.259 nan 8.270 nan 0.000 0.421 100 S N 2.027 117.755 115.700 0.047 0.000 2.402 100 S HA -0.097 4.375 4.470 0.003 0.000 0.229 100 S C 0.857 175.471 174.600 0.024 0.000 1.021 100 S CA 1.292 59.511 58.200 0.032 0.000 0.974 100 S CB -0.039 63.178 63.200 0.028 0.000 0.800 100 S HN 0.812 nan 8.310 nan 0.000 0.484 101 N N -0.652 118.062 118.700 0.023 0.000 3.522 101 N HA 0.312 5.053 4.740 0.003 0.000 0.328 101 N C -0.568 174.949 175.510 0.012 0.000 1.623 101 N CA -0.867 52.189 53.050 0.010 0.000 0.812 101 N CB 0.770 39.255 38.487 -0.005 0.000 2.008 101 N HN -0.229 nan 8.380 nan 0.000 0.601 102 K N -0.380 120.013 120.400 -0.012 0.000 2.399 102 K HA 0.300 4.622 4.320 0.003 0.000 0.196 102 K C 1.722 178.316 176.600 -0.011 0.000 1.103 102 K CA 0.021 56.304 56.287 -0.007 0.000 0.986 102 K CB 0.404 32.897 32.500 -0.011 0.000 0.952 102 K HN 0.384 nan 8.250 nan 0.000 0.541 103 L N 1.358 122.565 121.223 -0.027 0.000 2.093 103 L HA -0.143 4.199 4.340 0.003 0.000 0.208 103 L C 2.147 179.058 176.870 0.068 0.000 1.085 103 L CA 0.795 55.654 54.840 0.032 0.000 0.755 103 L CB -0.330 41.724 42.059 -0.008 0.000 0.904 103 L HN 0.110 nan 8.230 nan 0.000 0.435 104 I N 0.174 120.753 120.570 0.014 0.000 2.179 104 I HA -0.237 3.935 4.170 0.003 0.000 0.242 104 I C 2.821 178.900 176.117 -0.065 0.000 1.088 104 I CA 1.653 62.950 61.300 -0.005 0.000 1.357 104 I CB -1.550 36.455 38.000 0.008 0.000 1.051 104 I HN 0.172 nan 8.210 nan 0.000 0.409 105 A N 0.568 123.306 122.820 -0.136 0.000 1.898 105 A HA -0.234 4.087 4.320 0.003 0.000 0.216 105 A C 2.362 179.690 177.584 -0.427 0.000 1.181 105 A CA 1.195 52.939 52.037 -0.487 0.000 0.620 105 A CB -1.106 17.535 19.000 -0.599 0.000 0.819 105 A HN 0.396 nan 8.150 nan 0.000 0.442 106 F N 1.360 121.135 119.950 -0.292 0.000 2.069 106 F HA -0.237 4.292 4.527 0.004 0.000 0.298 106 F C 2.545 178.253 175.800 -0.154 0.000 1.113 106 F CA 2.116 60.002 58.000 -0.191 0.000 1.214 106 F CB -0.176 38.748 39.000 -0.127 0.000 0.978 106 F HN 0.219 nan 8.300 nan 0.000 0.474 107 S N -0.209 115.363 115.700 -0.212 0.000 2.370 107 S HA -0.271 4.200 4.470 0.003 0.000 0.226 107 S C 1.573 176.034 174.600 -0.233 0.000 1.033 107 S CA 1.661 59.695 58.200 -0.277 0.000 1.011 107 S CB -0.624 62.519 63.200 -0.095 0.000 0.852 107 S HN 0.589 nan 8.310 nan 0.000 0.457 108 D N 1.092 121.396 120.400 -0.160 0.000 2.117 108 D HA -0.045 4.597 4.640 0.003 0.000 0.197 108 D C 1.898 178.169 176.300 -0.049 0.000 0.987 108 D CA 0.761 54.723 54.000 -0.064 0.000 0.829 108 D CB -0.230 40.593 40.800 0.039 0.000 0.961 108 D HN 0.223 nan 8.370 nan 0.000 0.460 109 L N 0.087 121.230 121.223 -0.134 0.000 2.012 109 L HA -0.160 4.181 4.340 0.003 0.000 0.210 109 L C 2.315 179.089 176.870 -0.160 0.000 1.073 109 L CA 0.876 55.670 54.840 -0.078 0.000 0.748 109 L CB -0.231 41.747 42.059 -0.136 0.000 0.891 109 L HN 0.273 nan 8.230 nan 0.000 0.431 110 L N -0.386 120.659 121.223 -0.296 0.000 2.093 110 L HA -0.195 4.147 4.340 0.003 0.000 0.208 110 L C 3.010 179.772 176.870 -0.180 0.000 1.085 110 L CA 1.787 56.450 54.840 -0.295 0.000 0.755 110 L CB -1.363 40.403 42.059 -0.488 0.000 0.904 110 L HN 0.374 nan 8.230 nan 0.000 0.435 111 E N 1.041 121.151 120.200 -0.150 0.000 2.047 111 E HA -0.248 4.104 4.350 0.003 0.000 0.191 111 E C 2.436 179.006 176.600 -0.050 0.000 0.987 111 E CA 1.892 58.241 56.400 -0.086 0.000 0.799 111 E CB -0.782 28.879 29.700 -0.065 0.000 0.752 111 E HN 0.529 nan 8.360 nan 0.000 0.449 112 K N 0.348 120.732 120.400 -0.026 0.000 2.097 112 K HA 0.177 4.499 4.320 0.003 0.000 0.206 112 K C 2.209 178.805 176.600 -0.007 0.000 1.049 112 K CA 1.490 57.783 56.287 0.010 0.000 0.933 112 K CB -0.613 31.929 32.500 0.070 0.000 0.717 112 K HN 0.446 nan 8.250 nan 0.000 0.442 113 L N -1.133 120.060 121.223 -0.051 0.000 2.585 113 L HA 0.341 4.683 4.340 0.003 0.000 0.226 113 L C 1.338 178.174 176.870 -0.056 0.000 1.113 113 L CA 0.337 55.138 54.840 -0.064 0.000 0.876 113 L CB 0.043 42.025 42.059 -0.128 0.000 1.072 113 L HN 0.460 nan 8.230 nan 0.000 0.468 114 A N 1.188 123.972 122.820 -0.060 0.000 2.687 114 A HA -0.214 4.108 4.320 0.003 0.000 0.299 114 A C -0.001 177.549 177.584 -0.058 0.000 1.497 114 A CA 0.715 52.720 52.037 -0.054 0.000 0.751 114 A CB -2.375 16.605 19.000 -0.035 0.000 1.048 114 A HN 0.380 nan 8.150 nan 0.000 0.464 115 I N -0.147 120.375 120.570 -0.080 0.000 2.436 115 I HA 0.578 4.750 4.170 0.003 0.000 0.289 115 I C 0.758 176.824 176.117 -0.084 0.000 1.010 115 I CA -0.218 61.039 61.300 -0.072 0.000 1.098 115 I CB 1.954 39.909 38.000 -0.075 0.000 1.266 115 I HN 0.589 nan 8.210 nan 0.000 0.434 116 A N 7.787 130.574 122.820 -0.055 0.000 2.386 116 A HA 0.419 4.741 4.320 0.003 0.000 0.248 116 A C -1.742 175.828 177.584 -0.023 0.000 1.082 116 A CA -1.080 50.929 52.037 -0.046 0.000 0.789 116 A CB -0.143 18.843 19.000 -0.024 0.000 1.025 116 A HN 0.563 nan 8.150 nan 0.000 0.490 117 P HA -0.204 nan 4.420 nan 0.000 0.218 117 P C 1.193 178.545 177.300 0.087 0.000 1.148 117 P CA 1.612 64.775 63.100 0.104 0.000 0.822 117 P CB 0.057 31.850 31.700 0.155 0.000 0.784 118 E N -0.578 119.648 120.200 0.043 0.000 2.268 118 E HA -0.151 4.200 4.350 0.003 0.000 0.195 118 E C 0.734 177.353 176.600 0.031 0.000 0.995 118 E CA 1.002 57.422 56.400 0.033 0.000 0.836 118 E CB -1.052 28.659 29.700 0.019 0.000 0.763 118 E HN 0.295 nan 8.360 nan 0.000 0.491 119 N N 1.015 119.731 118.700 0.027 0.000 2.276 119 N HA 0.108 4.849 4.740 0.003 0.000 0.212 119 N C -0.541 174.989 175.510 0.034 0.000 1.127 119 N CA 0.072 53.134 53.050 0.020 0.000 0.834 119 N CB 1.218 39.707 38.487 0.003 0.000 1.014 119 N HN -0.009 nan 8.380 nan 0.000 0.491 120 V N 0.632 120.586 119.914 0.066 0.000 2.513 120 V HA 0.703 4.824 4.120 0.003 0.000 0.299 120 V C 0.030 176.183 176.094 0.099 0.000 1.035 120 V CA -1.124 61.238 62.300 0.102 0.000 0.889 120 V CB 1.709 33.655 31.823 0.204 0.000 0.988 120 V HN 0.098 nan 8.190 nan 0.000 0.440 121 A N 3.859 126.735 122.820 0.092 0.000 2.340 121 A HA 0.861 5.183 4.320 0.003 0.000 0.331 121 A C -1.493 176.177 177.584 0.143 0.000 1.140 121 A CA -0.565 51.530 52.037 0.097 0.000 0.801 121 A CB 1.202 20.238 19.000 0.060 0.000 1.234 121 A HN 0.924 nan 8.150 nan 0.000 0.469 122 Y N 1.147 121.452 120.300 0.008 0.000 2.421 122 Y HA 0.539 5.090 4.550 0.002 0.000 0.339 122 Y C -1.253 174.662 175.900 0.024 0.000 0.996 122 Y CA -0.711 57.388 58.100 -0.003 0.000 1.046 122 Y CB 2.068 40.483 38.460 -0.074 0.000 1.226 122 Y HN 0.498 nan 8.280 nan 0.000 0.445 123 V N 5.805 125.672 119.914 -0.079 0.000 2.357 123 V HA 0.804 4.926 4.120 0.003 0.000 0.284 123 V C 0.142 176.276 176.094 0.067 0.000 1.018 123 V CA -0.163 62.168 62.300 0.052 0.000 0.841 123 V CB 0.958 32.777 31.823 -0.008 0.000 0.991 123 V HN 0.941 nan 8.190 nan 0.000 0.437 124 G N 2.382 111.340 108.800 0.263 0.000 2.658 124 G HA2 0.653 4.614 3.960 0.003 0.000 0.292 124 G HA3 0.653 4.614 3.960 0.003 0.000 0.292 124 G C -0.297 174.706 174.900 0.170 0.000 1.320 124 G CA -0.077 45.199 45.100 0.292 0.000 0.933 124 G HN 0.635 nan 8.290 nan 0.000 0.476 125 D N -1.460 119.028 120.400 0.146 0.000 2.525 125 D HA 0.153 4.795 4.640 0.003 0.000 0.231 125 D C -0.545 175.823 176.300 0.114 0.000 1.216 125 D CA 0.072 54.136 54.000 0.107 0.000 0.813 125 D CB 1.096 41.942 40.800 0.077 0.000 1.108 125 D HN 0.238 nan 8.370 nan 0.000 0.524 126 D N -0.334 120.133 120.400 0.111 0.000 2.610 126 D HA 0.319 4.961 4.640 0.003 0.000 0.271 126 D C 1.259 177.583 176.300 0.041 0.000 1.174 126 D CA -0.670 53.370 54.000 0.067 0.000 0.949 126 D CB 1.670 42.495 40.800 0.041 0.000 1.430 126 D HN -0.170 nan 8.370 nan 0.000 0.467 127 L N 0.978 122.172 121.223 -0.048 0.000 2.131 127 L HA -0.071 4.270 4.340 0.003 0.000 0.210 127 L C 2.280 179.172 176.870 0.036 0.000 1.092 127 L CA 0.874 55.698 54.840 -0.027 0.000 0.759 127 L CB -0.500 41.482 42.059 -0.129 0.000 0.903 127 L HN 0.529 nan 8.230 nan 0.000 0.435 128 I N -3.002 117.575 120.570 0.012 0.000 2.700 128 I HA -0.214 3.958 4.170 0.003 0.000 0.261 128 I C 1.363 177.482 176.117 0.004 0.000 1.219 128 I CA 1.320 62.628 61.300 0.013 0.000 1.463 128 I CB -0.494 37.515 38.000 0.015 0.000 1.092 128 I HN 0.189 nan 8.210 nan 0.000 0.452 129 D N 0.458 120.878 120.400 0.034 0.000 2.323 129 D HA -0.124 4.518 4.640 0.003 0.000 0.209 129 D C 1.710 177.898 176.300 -0.187 0.000 0.973 129 D CA 0.613 54.581 54.000 -0.055 0.000 0.874 129 D CB -0.235 40.650 40.800 0.142 0.000 0.930 129 D HN 0.676 nan 8.370 nan 0.000 0.521 130 W N 2.114 123.294 121.300 -0.199 0.000 2.381 130 W HA -0.086 4.575 4.660 0.003 0.000 0.301 130 W C -1.268 175.107 176.519 -0.239 0.000 1.205 130 W CA 0.763 57.989 57.345 -0.198 0.000 1.285 130 W CB -0.895 28.491 29.460 -0.122 0.000 1.133 130 W HN -0.006 nan 8.180 nan 0.000 0.521 131 P HA -0.221 nan 4.420 nan 0.000 0.216 131 P C 1.796 178.700 177.300 -0.660 0.000 1.154 131 P CA 2.110 64.916 63.100 -0.489 0.000 0.865 131 P CB -0.233 31.317 31.700 -0.250 0.000 0.789 132 V N -1.560 117.920 119.914 -0.723 0.000 2.407 132 V HA -0.172 3.950 4.120 0.003 0.000 0.245 132 V C 2.360 177.846 176.094 -1.012 0.000 1.041 132 V CA 1.564 63.288 62.300 -0.960 0.000 1.040 132 V CB -1.033 30.179 31.823 -1.018 0.000 0.671 132 V HN 0.077 nan 8.190 nan 0.000 0.455 133 M N -0.230 118.765 119.600 -1.007 0.000 2.149 133 M HA -0.253 4.229 4.480 0.003 0.000 0.261 133 M C 2.196 177.939 176.300 -0.928 0.000 1.064 133 M CA 1.966 56.796 55.300 -0.784 0.000 1.102 133 M CB -0.455 31.883 32.600 -0.435 0.000 1.369 133 M HN 0.384 nan 8.290 nan 0.000 0.408 134 E N 0.627 119.953 120.200 -1.455 0.000 2.204 134 E HA -0.199 4.153 4.350 0.003 0.000 0.195 134 E C 1.505 177.777 176.600 -0.548 0.000 0.990 134 E CA 1.110 56.786 56.400 -1.206 0.000 0.821 134 E CB 0.188 29.175 29.700 -1.188 0.000 0.750 134 E HN 0.477 nan 8.360 nan 0.000 0.477 135 K N 0.227 120.319 120.400 -0.514 0.000 2.356 135 K HA 0.060 4.382 4.320 0.003 0.000 0.195 135 K C 0.783 177.299 176.600 -0.140 0.000 1.037 135 K CA 0.342 56.466 56.287 -0.273 0.000 1.014 135 K CB 0.938 33.291 32.500 -0.244 0.000 0.815 135 K HN 0.053 nan 8.250 nan 0.000 0.507 136 V N -2.255 117.540 119.914 -0.198 0.000 3.170 136 V HA 0.391 4.513 4.120 0.003 0.000 0.309 136 V C 1.358 177.448 176.094 -0.007 0.000 1.071 136 V CA -0.296 61.980 62.300 -0.040 0.000 1.063 136 V CB 1.170 32.973 31.823 -0.034 0.000 1.123 136 V HN 0.147 nan 8.190 nan 0.000 0.464 137 G N 0.785 109.607 108.800 0.036 0.000 2.408 137 G HA2 0.011 3.973 3.960 0.003 0.000 0.217 137 G HA3 0.011 3.973 3.960 0.003 0.000 0.217 137 G C 0.336 175.260 174.900 0.039 0.000 1.150 137 G CA 1.095 46.215 45.100 0.033 0.000 0.776 137 G HN 0.778 nan 8.290 nan 0.000 0.542 138 L N 1.785 123.039 121.223 0.050 0.000 2.427 138 L HA 0.531 4.873 4.340 0.003 0.000 0.264 138 L C -0.098 176.830 176.870 0.096 0.000 0.989 138 L CA -0.910 53.971 54.840 0.068 0.000 0.865 138 L CB 1.751 43.841 42.059 0.052 0.000 1.209 138 L HN 0.067 nan 8.230 nan 0.000 0.430 139 S N 3.669 119.437 115.700 0.113 0.000 2.525 139 S HA 0.866 5.338 4.470 0.003 0.000 0.278 139 S C -0.430 174.291 174.600 0.202 0.000 1.234 139 S CA -0.660 57.633 58.200 0.154 0.000 1.058 139 S CB 1.704 64.999 63.200 0.159 0.000 0.983 139 S HN 0.377 nan 8.310 nan 0.000 0.495 140 V N 1.891 121.935 119.914 0.217 0.000 2.577 140 V HA 0.764 4.885 4.120 0.003 0.000 0.303 140 V C 0.099 176.293 176.094 0.166 0.000 1.042 140 V CA -0.779 61.642 62.300 0.201 0.000 0.872 140 V CB 1.404 33.351 31.823 0.207 0.000 0.998 140 V HN 1.199 nan 8.190 nan 0.000 0.423 141 A N 4.230 127.109 122.820 0.099 0.000 2.292 141 A HA 0.827 5.149 4.320 0.003 0.000 0.319 141 A C -0.006 177.579 177.584 0.001 0.000 1.206 141 A CA -0.525 51.550 52.037 0.063 0.000 0.835 141 A CB 1.348 20.369 19.000 0.035 0.000 1.164 141 A HN 1.421 nan 8.150 nan 0.000 0.505 142 V N 0.539 120.463 119.914 0.016 0.000 3.096 142 V HA 0.472 4.594 4.120 0.003 0.000 0.306 142 V C 1.442 177.511 176.094 -0.043 0.000 1.088 142 V CA 0.325 62.616 62.300 -0.016 0.000 1.129 142 V CB 0.208 32.036 31.823 0.009 0.000 1.014 142 V HN 1.424 nan 8.190 nan 0.000 0.486 143 A N 2.152 124.936 122.820 -0.060 0.000 1.948 143 A HA -0.156 4.166 4.320 0.003 0.000 0.220 143 A C 1.442 178.998 177.584 -0.047 0.000 1.177 143 A CA 1.909 53.906 52.037 -0.066 0.000 0.636 143 A CB -0.791 18.176 19.000 -0.055 0.000 0.815 143 A HN 1.208 nan 8.150 nan 0.000 0.449 144 D N -0.957 119.425 120.400 -0.029 0.000 2.643 144 D HA 0.507 5.149 4.640 0.003 0.000 0.244 144 D C 0.344 176.635 176.300 -0.015 0.000 1.257 144 D CA 0.262 54.245 54.000 -0.027 0.000 0.831 144 D CB -0.641 40.147 40.800 -0.020 0.000 1.043 144 D HN 0.369 nan 8.370 nan 0.000 0.488 145 A N 0.471 123.288 122.820 -0.005 0.000 2.366 145 A HA 0.097 4.418 4.320 0.003 0.000 0.250 145 A C 0.490 178.090 177.584 0.025 0.000 1.099 145 A CA -0.337 51.717 52.037 0.029 0.000 0.794 145 A CB -0.066 18.959 19.000 0.041 0.000 1.056 145 A HN 0.521 nan 8.150 nan 0.000 0.499 146 H N 0.708 119.770 119.070 -0.013 0.000 3.064 146 H HA 0.000 4.560 4.556 0.006 0.000 0.329 146 H C -1.622 173.683 175.328 -0.039 0.000 1.020 146 H CA -0.561 55.474 56.048 -0.023 0.000 1.402 146 H CB 0.721 30.473 29.762 -0.018 0.000 1.379 146 H HN 0.221 nan 8.280 nan 0.000 0.594 147 P HA -0.133 nan 4.420 nan 0.000 0.219 147 P C 1.634 178.920 177.300 -0.023 0.000 1.146 147 P CA 1.060 64.055 63.100 -0.175 0.000 0.808 147 P CB 0.178 31.734 31.700 -0.241 0.000 0.779 148 L N -2.070 119.268 121.223 0.192 0.000 2.313 148 L HA -0.063 4.278 4.340 0.003 0.000 0.214 148 L C 2.158 179.006 176.870 -0.037 0.000 1.119 148 L CA 0.479 55.373 54.840 0.089 0.000 0.809 148 L CB -0.564 41.563 42.059 0.113 0.000 0.933 148 L HN 0.012 nan 8.230 nan 0.000 0.449 149 L N -0.102 121.131 121.223 0.017 0.000 2.131 149 L HA -0.060 4.281 4.340 0.003 0.000 0.206 149 L C 2.255 179.062 176.870 -0.105 0.000 1.087 149 L CA 1.381 56.176 54.840 -0.076 0.000 0.767 149 L CB -0.147 41.932 42.059 0.033 0.000 0.917 149 L HN 0.053 nan 8.230 nan 0.000 0.441 150 I N 0.572 121.106 120.570 -0.060 0.000 2.113 150 I HA -0.261 3.911 4.170 0.003 0.000 0.242 150 I C -0.417 175.645 176.117 -0.091 0.000 1.064 150 I CA 1.551 62.811 61.300 -0.066 0.000 1.320 150 I CB -1.541 36.422 38.000 -0.063 0.000 1.028 150 I HN 0.298 nan 8.210 nan 0.000 0.406 151 P HA -0.049 nan 4.420 nan 0.000 0.237 151 P C 1.112 178.319 177.300 -0.155 0.000 1.178 151 P CA 1.027 64.059 63.100 -0.114 0.000 0.766 151 P CB -0.075 31.560 31.700 -0.109 0.000 0.876 152 R N -0.431 119.907 120.500 -0.270 0.000 2.200 152 R HA 0.247 4.589 4.340 0.003 0.000 0.208 152 R C 1.069 177.293 176.300 -0.126 0.000 1.033 152 R CA 0.183 56.013 56.100 -0.450 0.000 1.000 152 R CB -0.271 29.278 30.300 -1.252 0.000 0.906 152 R HN 0.121 nan 8.270 nan 0.000 0.462 153 A N 1.273 124.092 122.820 -0.002 0.000 2.322 153 A HA 0.098 4.420 4.320 0.003 0.000 0.269 153 A C 0.229 177.896 177.584 0.138 0.000 1.094 153 A CA -0.569 51.565 52.037 0.161 0.000 0.807 153 A CB 0.502 19.583 19.000 0.134 0.000 1.047 153 A HN 0.017 nan 8.150 nan 0.000 0.487 154 D N -0.860 119.647 120.400 0.178 0.000 2.144 154 D HA -0.068 4.574 4.640 0.003 0.000 0.199 154 D C -0.253 176.171 176.300 0.206 0.000 0.984 154 D CA 2.092 56.189 54.000 0.162 0.000 0.834 154 D CB -0.018 40.873 40.800 0.151 0.000 0.955 154 D HN 0.520 nan 8.370 nan 0.000 0.465 155 Y N 0.115 120.447 120.300 0.054 0.000 2.457 155 Y HA 0.387 4.941 4.550 0.006 0.000 0.343 155 Y C -1.297 174.621 175.900 0.030 0.000 0.994 155 Y CA -1.026 57.094 58.100 0.034 0.000 1.031 155 Y CB 1.622 40.097 38.460 0.027 0.000 1.246 155 Y HN -0.396 nan 8.280 nan 0.000 0.449 156 V N 5.588 125.158 119.914 -0.573 0.000 2.370 156 V HA 0.339 4.461 4.120 0.003 0.000 0.283 156 V C 0.086 175.669 176.094 -0.852 0.000 1.023 156 V CA -0.591 61.419 62.300 -0.484 0.000 0.857 156 V CB 1.493 33.154 31.823 -0.270 0.000 0.985 156 V HN 0.905 nan 8.190 nan 0.000 0.443 157 T N 2.654 116.892 114.554 -0.526 0.000 2.856 157 T HA 0.216 4.568 4.350 0.003 0.000 0.306 157 T C 1.051 175.597 174.700 -0.257 0.000 1.062 157 T CA -0.252 61.609 62.100 -0.398 0.000 1.083 157 T CB 0.988 69.773 68.868 -0.139 0.000 0.984 157 T HN 0.498 nan 8.240 nan 0.000 0.542 158 R N 0.480 120.888 120.500 -0.154 0.000 2.093 158 R HA 0.264 4.606 4.340 0.003 0.000 0.224 158 R C 0.605 176.895 176.300 -0.017 0.000 1.101 158 R CA 0.703 56.778 56.100 -0.042 0.000 0.979 158 R CB -0.255 30.094 30.300 0.082 0.000 0.877 158 R HN 0.611 nan 8.270 nan 0.000 0.441 159 I N 0.730 121.279 120.570 -0.036 0.000 2.440 159 I HA 0.305 4.477 4.170 0.003 0.000 0.294 159 I C 0.524 176.634 176.117 -0.011 0.000 0.995 159 I CA -1.445 59.857 61.300 0.003 0.000 1.306 159 I CB 0.941 38.955 38.000 0.024 0.000 1.407 159 I HN 0.058 nan 8.210 nan 0.000 0.501 160 A N 4.251 127.075 122.820 0.007 0.000 2.366 160 A HA 0.539 4.861 4.320 0.003 0.000 0.249 160 A C 0.808 178.400 177.584 0.013 0.000 1.084 160 A CA -0.055 51.984 52.037 0.004 0.000 0.794 160 A CB -0.103 18.902 19.000 0.008 0.000 1.034 160 A HN 0.911 nan 8.150 nan 0.000 0.491 161 G N -0.865 107.943 108.800 0.013 0.000 2.321 161 G HA2 0.483 4.445 3.960 0.003 0.000 0.237 161 G HA3 0.483 4.445 3.960 0.003 0.000 0.237 161 G C 1.268 176.185 174.900 0.028 0.000 1.282 161 G CA 0.492 45.606 45.100 0.023 0.000 0.886 161 G HN 2.334 nan 8.290 nan 0.000 0.528 162 G N 1.875 110.701 108.800 0.042 0.000 2.184 162 G HA2 -0.282 3.680 3.960 0.003 0.000 0.264 162 G HA3 -0.282 3.680 3.960 0.003 0.000 0.264 162 G C 1.314 176.248 174.900 0.056 0.000 0.975 162 G CA 0.696 45.825 45.100 0.049 0.000 0.642 162 G HN 0.720 nan 8.290 nan 0.000 0.536 163 R N -0.289 120.242 120.500 0.052 0.000 2.437 163 R HA 0.431 4.773 4.340 0.003 0.000 0.257 163 R C 1.664 178.006 176.300 0.070 0.000 0.927 163 R CA 1.010 57.144 56.100 0.057 0.000 1.078 163 R CB 0.547 30.875 30.300 0.046 0.000 1.161 163 R HN 1.360 nan 8.270 nan 0.000 0.529 164 G N -0.191 108.651 108.800 0.069 0.000 2.200 164 G HA2 -0.190 3.772 3.960 0.003 0.000 0.145 164 G HA3 -0.190 3.772 3.960 0.003 0.000 0.145 164 G C 0.911 175.833 174.900 0.036 0.000 1.021 164 G CA 0.150 45.297 45.100 0.079 0.000 0.720 164 G HN 0.279 nan 8.290 nan 0.000 0.494 165 A N 0.048 122.878 122.820 0.016 0.000 1.908 165 A HA 0.206 4.528 4.320 0.003 0.000 0.218 165 A C 2.542 180.121 177.584 -0.009 0.000 1.181 165 A CA 2.656 54.681 52.037 -0.019 0.000 0.627 165 A CB -0.462 18.536 19.000 -0.003 0.000 0.818 165 A HN 1.043 nan 8.150 nan 0.000 0.445 166 V N -0.004 119.925 119.914 0.024 0.000 2.358 166 V HA -0.226 3.896 4.120 0.003 0.000 0.246 166 V C 2.660 178.772 176.094 0.030 0.000 1.047 166 V CA 2.303 64.620 62.300 0.028 0.000 1.035 166 V CB -0.809 31.039 31.823 0.041 0.000 0.658 166 V HN 0.659 nan 8.190 nan 0.000 0.452 167 R N 0.940 121.472 120.500 0.055 0.000 2.091 167 R HA -0.221 4.121 4.340 0.003 0.000 0.238 167 R C 2.221 178.561 176.300 0.068 0.000 1.136 167 R CA 2.268 58.422 56.100 0.089 0.000 0.959 167 R CB -0.693 29.694 30.300 0.146 0.000 0.856 167 R HN 0.671 nan 8.270 nan 0.000 0.437 168 E N -0.635 119.533 120.200 -0.054 0.000 2.085 168 E HA -0.153 4.199 4.350 0.003 0.000 0.194 168 E C 1.671 178.193 176.600 -0.129 0.000 0.994 168 E CA 1.658 57.857 56.400 -0.335 0.000 0.801 168 E CB 0.053 29.320 29.700 -0.723 0.000 0.743 168 E HN 0.250 nan 8.360 nan 0.000 0.453 169 V N 0.449 120.336 119.914 -0.044 0.000 2.358 169 V HA -0.297 3.825 4.120 0.003 0.000 0.246 169 V C 2.556 178.644 176.094 -0.009 0.000 1.047 169 V CA 1.557 63.851 62.300 -0.010 0.000 1.035 169 V CB -0.445 31.394 31.823 0.026 0.000 0.658 169 V HN 0.538 nan 8.190 nan 0.000 0.452 170 C N 0.197 119.503 119.300 0.009 0.000 2.413 170 C HA -0.166 4.296 4.460 0.003 0.000 0.276 170 C C 2.543 177.549 174.990 0.027 0.000 1.248 170 C CA 0.947 59.972 59.018 0.011 0.000 1.742 170 C CB -1.062 26.686 27.740 0.013 0.000 2.017 170 C HN 0.593 nan 8.230 nan 0.000 0.481 171 D N 0.529 120.971 120.400 0.071 0.000 2.149 171 D HA -0.111 4.531 4.640 0.003 0.000 0.198 171 D C 1.901 178.245 176.300 0.073 0.000 0.990 171 D CA 0.896 54.965 54.000 0.115 0.000 0.839 171 D CB -0.539 40.420 40.800 0.264 0.000 0.948 171 D HN 0.356 nan 8.370 nan 0.000 0.460 172 L N 0.651 121.890 121.223 0.026 0.000 2.017 172 L HA -0.107 4.234 4.340 0.003 0.000 0.208 172 L C 2.200 179.045 176.870 -0.041 0.000 1.073 172 L CA 1.407 56.222 54.840 -0.042 0.000 0.745 172 L CB -0.594 41.363 42.059 -0.170 0.000 0.894 172 L HN 0.004 nan 8.230 nan 0.000 0.432 173 L N -1.213 119.989 121.223 -0.034 0.000 2.012 173 L HA -0.256 4.086 4.340 0.003 0.000 0.210 173 L C 2.562 179.424 176.870 -0.013 0.000 1.073 173 L CA 1.470 56.295 54.840 -0.025 0.000 0.748 173 L CB -0.745 41.303 42.059 -0.018 0.000 0.891 173 L HN 0.314 nan 8.230 nan 0.000 0.431 174 L N -0.687 120.534 121.223 -0.004 0.000 2.056 174 L HA -0.219 4.123 4.340 0.003 0.000 0.207 174 L C 2.575 179.448 176.870 0.005 0.000 1.078 174 L CA 0.717 55.558 54.840 0.001 0.000 0.749 174 L CB -0.446 41.616 42.059 0.005 0.000 0.901 174 L HN 0.238 nan 8.230 nan 0.000 0.433 175 L N 0.339 121.569 121.223 0.012 0.000 2.017 175 L HA -0.141 4.201 4.340 0.003 0.000 0.208 175 L C 2.632 179.503 176.870 0.000 0.000 1.073 175 L CA 2.023 56.870 54.840 0.011 0.000 0.745 175 L CB -0.697 41.374 42.059 0.020 0.000 0.894 175 L HN 0.135 nan 8.230 nan 0.000 0.432 176 A N -1.211 121.603 122.820 -0.010 0.000 1.978 176 A HA -0.231 4.091 4.320 0.003 0.000 0.220 176 A C 2.096 179.675 177.584 -0.009 0.000 1.170 176 A CA 1.871 53.899 52.037 -0.015 0.000 0.636 176 A CB -0.514 18.470 19.000 -0.027 0.000 0.810 176 A HN 0.720 nan 8.150 nan 0.000 0.448 177 Q N -1.630 118.166 119.800 -0.007 0.000 2.280 177 Q HA 0.308 4.650 4.340 0.003 0.000 0.201 177 Q C 0.770 176.769 176.000 -0.002 0.000 0.890 177 Q CA 0.204 56.004 55.803 -0.005 0.000 0.947 177 Q CB 0.333 29.067 28.738 -0.007 0.000 1.081 177 Q HN 0.823 nan 8.270 nan 0.000 0.502 178 G N 2.022 110.822 108.800 -0.000 0.000 2.246 178 G HA2 -0.306 3.656 3.960 0.003 0.000 0.273 178 G HA3 -0.306 3.656 3.960 0.003 0.000 0.273 178 G C 0.370 175.272 174.900 0.003 0.000 1.055 178 G CA 0.624 45.725 45.100 0.002 0.000 0.851 178 G HN 0.341 nan 8.290 nan 0.000 0.500 179 K N -1.079 119.323 120.400 0.004 0.000 2.477 179 K HA 0.381 4.703 4.320 0.003 0.000 0.208 179 K C 1.371 177.977 176.600 0.009 0.000 1.117 179 K CA -0.554 55.735 56.287 0.003 0.000 1.039 179 K CB 0.769 33.266 32.500 -0.004 0.000 0.937 179 K HN 0.388 nan 8.250 nan 0.000 0.570 180 L N 0.000 121.232 121.223 0.016 0.000 2.949 180 L HA 0.000 4.342 4.340 0.003 0.000 0.249 180 L CA 0.000 54.857 54.840 0.028 0.000 0.813 180 L CB 0.000 42.079 42.059 0.034 0.000 0.961 180 L HN 0.000 nan 8.230 nan 0.000 0.502