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 2r8x_1_F 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 GK 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 0.000 176.893 176.870 0.038 0.000 1.165 8 L CA 0.000 54.857 54.840 0.029 0.000 0.813 8 L CB 0.000 42.075 42.059 0.027 0.000 0.961 9 A N 1.220 124.060 122.820 0.032 0.000 2.276 9 A HA 0.809 5.131 4.320 0.003 0.000 0.316 9 A C 0.415 178.024 177.584 0.041 0.000 1.229 9 A CA 0.309 52.368 52.037 0.037 0.000 0.851 9 A CB 0.335 19.351 19.000 0.026 0.000 1.165 9 A HN 1.832 nan 8.150 nan 0.000 0.513 10 T N -1.849 112.742 114.554 0.061 0.000 2.907 10 T HA 0.349 4.701 4.350 0.003 0.000 0.290 10 T C 0.963 175.691 174.700 0.047 0.000 1.066 10 T CA 0.018 62.162 62.100 0.074 0.000 1.012 10 T CB 0.733 69.684 68.868 0.138 0.000 1.184 10 T HN 1.402 nan 8.240 nan 0.000 0.522 11 C N -0.317 118.973 119.300 -0.017 0.000 2.539 11 C HA 0.291 4.753 4.460 0.003 0.000 0.271 11 C C 1.329 176.141 174.990 -0.297 0.000 1.412 11 C CA -0.338 58.575 59.018 -0.175 0.000 1.729 11 C CB -2.429 25.148 27.740 -0.271 0.000 1.739 11 C HN 0.793 nan 8.230 nan 0.000 0.570 12 Y N 1.781 122.117 120.300 0.060 0.000 2.467 12 Y HA 0.487 5.038 4.550 0.002 0.000 0.250 12 Y C 1.525 177.469 175.900 0.074 0.000 1.155 12 Y CA 0.678 58.822 58.100 0.073 0.000 1.249 12 Y CB 0.019 38.545 38.460 0.110 0.000 1.146 12 Y HN 0.616 nan 8.280 nan 0.000 0.524 13 G N 0.105 109.007 108.800 0.170 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 -3.202 171.779 174.900 0.135 0.000 1.309 13 G CA -1.610 43.566 45.100 0.128 0.000 0.931 13 G HN -0.186 nan 8.290 nan 0.000 0.612 14 P HA 0.450 nan 4.420 nan 0.000 0.269 14 P C 0.285 177.659 177.300 0.125 0.000 1.209 14 P CA -0.070 63.085 63.100 0.092 0.000 0.776 14 P CB 1.235 32.974 31.700 0.066 0.000 0.876 15 V N -0.690 119.289 119.914 0.108 0.000 3.001 15 V HA 0.744 4.866 4.120 0.003 0.000 0.314 15 V C 0.022 176.165 176.094 0.081 0.000 1.099 15 V CA -1.020 61.354 62.300 0.124 0.000 0.989 15 V CB 1.607 33.484 31.823 0.089 0.000 1.040 15 V HN 0.611 nan 8.190 nan 0.000 0.434 16 S N 2.178 117.930 115.700 0.087 0.000 2.600 16 S HA 0.571 5.043 4.470 0.003 0.000 0.265 16 S C 1.357 175.982 174.600 0.042 0.000 1.325 16 S CA 0.101 58.337 58.200 0.061 0.000 1.002 16 S CB 1.179 64.418 63.200 0.065 0.000 0.921 16 S HN 1.948 nan 8.310 nan 0.000 0.554 17 A N 0.885 123.725 122.820 0.033 0.000 1.902 17 A HA -0.078 4.244 4.320 0.003 0.000 0.217 17 A C 1.820 179.417 177.584 0.023 0.000 1.181 17 A CA 1.866 53.917 52.037 0.024 0.000 0.623 17 A CB -1.373 17.640 19.000 0.021 0.000 0.818 17 A HN 0.973 nan 8.150 nan 0.000 0.443 18 D N -0.423 119.994 120.400 0.030 0.000 2.104 18 D HA -0.135 4.507 4.640 0.003 0.000 0.194 18 D C 1.820 178.138 176.300 0.031 0.000 0.994 18 D CA 1.633 55.651 54.000 0.031 0.000 0.830 18 D CB -0.123 40.700 40.800 0.038 0.000 0.959 18 D HN 0.143 nan 8.370 nan 0.000 0.452 19 V N 0.138 120.074 119.914 0.038 0.000 2.343 19 V HA -0.229 3.892 4.120 0.003 0.000 0.247 19 V C 2.435 178.519 176.094 -0.017 0.000 1.051 19 V CA 1.771 64.086 62.300 0.026 0.000 1.036 19 V CB -0.481 31.375 31.823 0.055 0.000 0.654 19 V HN 0.268 nan 8.190 nan 0.000 0.451 20 M N 0.542 120.133 119.600 -0.015 0.000 2.117 20 M HA -0.055 4.426 4.480 0.003 0.000 0.262 20 M C 2.035 178.328 176.300 -0.012 0.000 1.065 20 M CA 2.127 57.413 55.300 -0.024 0.000 1.114 20 M CB -0.607 31.987 32.600 -0.011 0.000 1.361 20 M HN 0.266 nan 8.290 nan 0.000 0.408 21 A N -0.604 122.216 122.820 -0.000 0.000 1.969 21 A HA -0.161 4.161 4.320 0.003 0.000 0.218 21 A C 2.144 179.730 177.584 0.004 0.000 1.169 21 A CA 1.708 53.748 52.037 0.004 0.000 0.635 21 A CB -0.576 18.429 19.000 0.009 0.000 0.810 21 A HN 0.551 nan 8.150 nan 0.000 0.445 22 K N -0.322 120.082 120.400 0.007 0.000 2.097 22 K HA -0.006 4.316 4.320 0.003 0.000 0.205 22 K C 2.215 178.816 176.600 0.001 0.000 1.050 22 K CA 1.060 57.353 56.287 0.010 0.000 0.938 22 K CB -0.256 32.257 32.500 0.021 0.000 0.718 22 K HN 0.429 nan 8.250 nan 0.000 0.442 23 A N 1.354 124.165 122.820 -0.015 0.000 1.969 23 A HA -0.164 4.158 4.320 0.003 0.000 0.218 23 A C 1.724 179.298 177.584 -0.016 0.000 1.169 23 A CA 1.247 53.269 52.037 -0.026 0.000 0.635 23 A CB -0.284 18.680 19.000 -0.058 0.000 0.810 23 A HN 0.279 nan 8.150 nan 0.000 0.445 24 E N -0.108 120.085 120.200 -0.011 0.000 2.204 24 E HA -0.162 4.190 4.350 0.003 0.000 0.195 24 E C 0.499 177.097 176.600 -0.003 0.000 0.990 24 E CA 1.234 57.630 56.400 -0.007 0.000 0.821 24 E CB -0.195 29.503 29.700 -0.004 0.000 0.750 24 E HN 0.784 nan 8.360 nan 0.000 0.477 25 N N 0.135 118.835 118.700 -0.000 0.000 2.275 25 N HA 0.096 4.838 4.740 0.003 0.000 0.236 25 N C -0.794 174.719 175.510 0.005 0.000 1.154 25 N CA -0.288 52.764 53.050 0.002 0.000 0.866 25 N CB 0.754 39.244 38.487 0.005 0.000 1.093 25 N HN -0.053 nan 8.380 nan 0.000 0.515 26 I N 1.414 121.986 120.570 0.003 0.000 2.337 26 I HA 0.154 4.326 4.170 0.003 0.000 0.291 26 I C 1.117 177.235 176.117 0.002 0.000 1.046 26 I CA 0.119 61.423 61.300 0.007 0.000 1.324 26 I CB 1.048 39.052 38.000 0.006 0.000 1.409 26 I HN 0.166 nan 8.210 nan 0.000 0.494 27 R N 4.223 124.725 120.500 0.003 0.000 2.279 27 R HA 0.281 4.623 4.340 0.003 0.000 0.195 27 R C -0.273 176.022 176.300 -0.008 0.000 0.905 27 R CA -0.050 56.047 56.100 -0.005 0.000 1.044 27 R CB 0.590 30.885 30.300 -0.009 0.000 1.056 27 R HN 0.402 nan 8.270 nan 0.000 0.535 28 L N 1.296 122.520 121.223 0.001 0.000 2.381 28 L HA 0.460 4.802 4.340 0.003 0.000 0.274 28 L C -1.509 175.371 176.870 0.017 0.000 0.988 28 L CA -0.968 53.872 54.840 -0.000 0.000 0.824 28 L CB 1.800 43.855 42.059 -0.006 0.000 1.263 28 L HN -0.163 nan 8.230 nan 0.000 0.410 29 L N 6.535 127.759 121.223 0.003 0.000 2.280 29 L HA 0.629 4.971 4.340 0.003 0.000 0.287 29 L C -1.028 175.822 176.870 -0.033 0.000 1.023 29 L CA -0.000 54.836 54.840 -0.007 0.000 0.819 29 L CB 0.933 42.984 42.059 -0.012 0.000 1.212 29 L HN 0.556 nan 8.230 nan 0.000 0.420 30 I N 6.244 126.765 120.570 -0.082 0.000 2.377 30 I HA 0.393 4.565 4.170 0.003 0.000 0.293 30 I C -0.670 175.185 176.117 -0.437 0.000 0.987 30 I CA -0.528 60.646 61.300 -0.210 0.000 1.185 30 I CB 1.354 39.241 38.000 -0.188 0.000 1.341 30 I HN 0.477 nan 8.210 nan 0.000 0.455 31 L N 4.838 125.872 121.223 -0.314 0.000 2.362 31 L HA 0.489 4.831 4.340 0.003 0.000 0.271 31 L C -0.520 176.222 176.870 -0.213 0.000 1.002 31 L CA -0.760 53.925 54.840 -0.258 0.000 0.818 31 L CB 2.031 44.040 42.059 -0.083 0.000 1.298 31 L HN 0.492 nan 8.230 nan 0.000 0.420 32 D N 0.537 120.846 120.400 -0.151 0.000 2.312 32 D HA 0.320 4.962 4.640 0.003 0.000 0.248 32 D C 0.411 176.739 176.300 0.047 0.000 1.086 32 D CA -0.365 53.634 54.000 -0.000 0.000 0.948 32 D CB 1.981 42.828 40.800 0.080 0.000 1.162 32 D HN 0.175 nan 8.370 nan 0.000 0.446 33 V N 0.777 120.740 119.914 0.081 0.000 2.398 33 V HA 0.019 4.140 4.120 0.003 0.000 0.236 33 V C 0.293 176.425 176.094 0.063 0.000 1.054 33 V CA 0.750 63.116 62.300 0.111 0.000 1.060 33 V CB -0.318 31.594 31.823 0.149 0.000 0.707 33 V HN 0.585 nan 8.190 nan 0.000 0.480 34 D N 0.911 121.338 120.400 0.045 0.000 2.359 34 D HA 0.397 5.039 4.640 0.003 0.000 0.250 34 D C 1.000 177.314 176.300 0.024 0.000 1.264 34 D CA 1.293 55.301 54.000 0.014 0.000 0.911 34 D CB 0.782 41.589 40.800 0.012 0.000 1.056 34 D HN 0.573 nan 8.370 nan 0.000 0.499 35 G N 1.047 109.855 108.800 0.013 0.000 2.253 35 G HA2 -0.277 3.685 3.960 0.003 0.000 0.209 35 G HA3 -0.277 3.685 3.960 0.003 0.000 0.209 35 G C 0.836 175.756 174.900 0.034 0.000 0.997 35 G CA 0.141 45.255 45.100 0.024 0.000 0.640 35 G HN 0.457 nan 8.290 nan 0.000 0.496 36 V N 0.421 120.360 119.914 0.042 0.000 2.939 36 V HA 0.361 4.483 4.120 0.003 0.000 0.228 36 V C 2.423 178.551 176.094 0.056 0.000 1.162 36 V CA 1.363 63.692 62.300 0.048 0.000 1.222 36 V CB -0.242 31.610 31.823 0.049 0.000 1.053 36 V HN 0.201 nan 8.190 nan 0.000 0.504 37 L N 0.998 122.269 121.223 0.080 0.000 2.313 37 L HA 0.106 4.448 4.340 0.003 0.000 0.214 37 L C 1.178 178.090 176.870 0.070 0.000 1.119 37 L CA 0.831 55.754 54.840 0.138 0.000 0.809 37 L CB -0.064 42.153 42.059 0.264 0.000 0.933 37 L HN 0.509 nan 8.230 nan 0.000 0.449 38 S N -2.197 113.493 115.700 -0.017 0.000 2.715 38 S HA 0.225 4.697 4.470 0.003 0.000 0.307 38 S C 0.250 174.832 174.600 -0.030 0.000 1.119 38 S CA -0.433 57.714 58.200 -0.088 0.000 0.937 38 S CB 1.517 64.603 63.200 -0.189 0.000 1.150 38 S HN 0.194 nan 8.310 nan 0.000 0.521 39 D N -1.128 119.255 120.400 -0.028 0.000 2.328 39 D HA 0.232 4.873 4.640 0.003 0.000 0.226 39 D C 1.310 177.596 176.300 -0.023 0.000 1.066 39 D CA 0.646 54.639 54.000 -0.012 0.000 0.861 39 D CB -0.433 40.366 40.800 -0.001 0.000 0.912 39 D HN 1.317 nan 8.370 nan 0.000 0.521 40 G N 0.034 108.813 108.800 -0.035 0.000 2.179 40 G HA2 -0.209 3.753 3.960 0.003 0.000 0.220 40 G HA3 -0.209 3.753 3.960 0.003 0.000 0.220 40 G C 0.026 174.884 174.900 -0.069 0.000 0.990 40 G CA 0.031 45.109 45.100 -0.037 0.000 0.646 40 G HN 0.362 nan 8.290 nan 0.000 0.517 41 L N 1.798 122.961 121.223 -0.099 0.000 2.326 41 L HA 0.551 4.892 4.340 0.003 0.000 0.278 41 L C 0.239 176.992 176.870 -0.194 0.000 1.092 41 L CA -0.828 53.892 54.840 -0.200 0.000 0.810 41 L CB 1.043 42.910 42.059 -0.320 0.000 1.153 41 L HN -0.026 nan 8.230 nan 0.000 0.439 42 I N 3.382 123.815 120.570 -0.228 0.000 2.382 42 I HA 0.237 4.408 4.170 0.003 0.000 0.285 42 I C -0.484 175.524 176.117 -0.182 0.000 1.007 42 I CA -0.562 60.666 61.300 -0.121 0.000 1.142 42 I CB 0.922 38.886 38.000 -0.061 0.000 1.289 42 I HN 0.378 nan 8.210 nan 0.000 0.453 43 Y N 6.511 126.796 120.300 -0.025 0.000 2.365 43 Y HA 0.465 5.018 4.550 0.004 0.000 0.340 43 Y C 0.468 176.364 175.900 -0.007 0.000 1.016 43 Y CA -0.124 57.966 58.100 -0.016 0.000 1.196 43 Y CB 1.063 39.512 38.460 -0.017 0.000 1.167 43 Y HN 0.407 nan 8.280 nan 0.000 0.509 44 M N 3.136 122.801 119.600 0.109 0.000 2.259 44 M HA 0.519 5.001 4.480 0.003 0.000 0.304 44 M C 0.245 176.582 176.300 0.062 0.000 1.019 44 M CA -0.520 54.820 55.300 0.066 0.000 0.922 44 M CB 2.075 34.691 32.600 0.028 0.000 1.600 44 M HN 0.809 nan 8.290 nan 0.000 0.433 45 G N 0.852 109.684 108.800 0.053 0.000 2.509 45 G HA2 0.317 4.279 3.960 0.003 0.000 0.328 45 G HA3 0.317 4.279 3.960 0.003 0.000 0.328 45 G C 0.257 175.175 174.900 0.029 0.000 1.194 45 G CA -0.560 44.565 45.100 0.042 0.000 0.967 45 G HN 0.719 nan 8.290 nan 0.000 0.488 46 N N -0.386 118.329 118.700 0.024 0.000 2.396 46 N HA -0.074 4.668 4.740 0.003 0.000 0.180 46 N C 1.263 176.783 175.510 0.016 0.000 1.028 46 N CA 0.660 53.721 53.050 0.018 0.000 0.893 46 N CB 0.110 38.607 38.487 0.016 0.000 0.967 46 N HN 0.538 nan 8.380 nan 0.000 0.440 47 N N -0.629 118.081 118.700 0.018 0.000 2.268 47 N HA 0.196 4.938 4.740 0.003 0.000 0.204 47 N C 0.664 176.184 175.510 0.017 0.000 1.124 47 N CA 0.333 53.392 53.050 0.016 0.000 0.838 47 N CB 0.807 39.303 38.487 0.014 0.000 0.994 47 N HN 0.140 nan 8.380 nan 0.000 0.489 48 G N 0.708 109.521 108.800 0.021 0.000 2.141 48 G HA2 -0.263 3.698 3.960 0.003 0.000 0.231 48 G HA3 -0.263 3.698 3.960 0.003 0.000 0.231 48 G C -0.382 174.535 174.900 0.027 0.000 0.984 48 G CA -0.411 44.703 45.100 0.023 0.000 0.660 48 G HN 0.336 nan 8.290 nan 0.000 0.525 49 E N 0.570 120.788 120.200 0.030 0.000 2.398 49 E HA 0.513 4.865 4.350 0.003 0.000 0.263 49 E C 0.322 176.951 176.600 0.048 0.000 1.046 49 E CA 0.279 56.700 56.400 0.035 0.000 0.908 49 E CB 0.953 30.672 29.700 0.031 0.000 0.963 49 E HN 0.470 nan 8.360 nan 0.000 0.431 50 E N 2.544 122.776 120.200 0.052 0.000 2.256 50 E HA 0.395 4.747 4.350 0.003 0.000 0.268 50 E C -1.400 175.246 176.600 0.077 0.000 0.877 50 E CA -0.532 55.911 56.400 0.071 0.000 0.757 50 E CB 0.914 30.651 29.700 0.062 0.000 1.183 50 E HN 0.383 nan 8.360 nan 0.000 0.418 51 L N 3.155 124.446 121.223 0.112 0.000 2.341 51 L HA 0.651 4.992 4.340 0.003 0.000 0.267 51 L C -0.412 176.539 176.870 0.136 0.000 1.009 51 L CA -0.861 54.026 54.840 0.077 0.000 0.819 51 L CB 2.154 44.185 42.059 -0.047 0.000 1.323 51 L HN 0.408 nan 8.230 nan 0.000 0.425 52 K N 1.008 121.433 120.400 0.042 0.000 2.523 52 K HA 0.755 5.077 4.320 0.003 0.000 0.257 52 K C -1.599 174.871 176.600 -0.217 0.000 0.932 52 K CA -0.601 55.648 56.287 -0.063 0.000 0.812 52 K CB 2.430 34.816 32.500 -0.191 0.000 1.326 52 K HN 0.673 nan 8.250 nan 0.000 0.433 53 A N 3.717 126.389 122.820 -0.248 0.000 2.276 53 A HA 0.666 4.988 4.320 0.003 0.000 0.316 53 A C -1.216 176.136 177.584 -0.387 0.000 1.229 53 A CA -0.465 51.449 52.037 -0.205 0.000 0.851 53 A CB -0.032 18.937 19.000 -0.051 0.000 1.165 53 A HN 0.516 nan 8.150 nan 0.000 0.513 54 F N 0.953 120.926 119.950 0.038 0.000 2.470 54 F HA 0.404 4.933 4.527 0.003 0.000 0.329 54 F C 0.574 176.396 175.800 0.036 0.000 1.072 54 F CA -0.627 57.395 58.000 0.038 0.000 0.989 54 F CB 1.836 40.855 39.000 0.033 0.000 1.193 54 F HN 0.666 nan 8.300 nan 0.000 0.481 55 N N 0.448 119.283 118.700 0.226 0.000 2.434 55 N HA 0.285 5.026 4.740 0.003 0.000 0.272 55 N C 0.764 176.360 175.510 0.143 0.000 1.040 55 N CA -0.462 52.675 53.050 0.145 0.000 0.956 55 N CB 1.510 40.065 38.487 0.114 0.000 1.108 55 N HN 0.528 nan 8.380 nan 0.000 0.481 56 V N 2.535 122.515 119.914 0.111 0.000 2.515 56 V HA -0.081 4.040 4.120 0.003 0.000 0.250 56 V C 1.869 178.028 176.094 0.109 0.000 1.058 56 V CA 1.220 63.578 62.300 0.097 0.000 1.064 56 V CB -0.501 31.364 31.823 0.069 0.000 0.675 56 V HN 0.627 nan 8.190 nan 0.000 0.461 57 R N 0.299 120.861 120.500 0.103 0.000 2.148 57 R HA -0.086 4.256 4.340 0.003 0.000 0.227 57 R C 2.051 178.448 176.300 0.162 0.000 1.103 57 R CA 1.480 57.655 56.100 0.125 0.000 0.983 57 R CB -0.551 29.807 30.300 0.097 0.000 0.874 57 R HN 0.542 nan 8.270 nan 0.000 0.451 58 D N 0.226 120.705 120.400 0.132 0.000 2.123 58 D HA -0.111 4.530 4.640 0.003 0.000 0.196 58 D C 1.921 178.285 176.300 0.106 0.000 0.992 58 D CA 1.564 55.635 54.000 0.117 0.000 0.833 58 D CB -0.464 40.406 40.800 0.116 0.000 0.954 58 D HN 0.347 nan 8.370 nan 0.000 0.455 59 G N -0.385 108.480 108.800 0.107 0.000 2.440 59 G HA2 -0.320 3.642 3.960 0.003 0.000 0.218 59 G HA3 -0.320 3.642 3.960 0.003 0.000 0.218 59 G C 1.638 176.595 174.900 0.096 0.000 1.154 59 G CA 0.768 45.913 45.100 0.076 0.000 0.767 59 G HN 0.339 nan 8.290 nan 0.000 0.552 60 Y N 1.756 122.070 120.300 0.023 0.000 2.181 60 Y HA -0.010 4.540 4.550 0.000 0.000 0.288 60 Y C 2.787 178.702 175.900 0.025 0.000 1.146 60 Y CA 1.557 59.670 58.100 0.022 0.000 1.164 60 Y CB -0.308 38.169 38.460 0.027 0.000 0.982 60 Y HN 0.146 nan 8.280 nan 0.000 0.515 61 G N 0.348 109.204 108.800 0.093 0.000 2.418 61 G HA2 -0.250 3.712 3.960 0.003 0.000 0.217 61 G HA3 -0.250 3.712 3.960 0.003 0.000 0.217 61 G C 1.646 176.518 174.900 -0.047 0.000 1.158 61 G CA 1.287 46.397 45.100 0.018 0.000 0.771 61 G HN 0.496 nan 8.290 nan 0.000 0.545 62 I N 0.024 120.580 120.570 -0.024 0.000 2.252 62 I HA -0.119 4.053 4.170 0.003 0.000 0.245 62 I C 2.963 179.038 176.117 -0.070 0.000 1.102 62 I CA 0.616 61.895 61.300 -0.034 0.000 1.385 62 I CB -0.118 37.873 38.000 -0.015 0.000 1.064 62 I HN -0.010 nan 8.210 nan 0.000 0.414 63 R N 0.340 120.775 120.500 -0.107 0.000 2.073 63 R HA -0.143 4.199 4.340 0.003 0.000 0.234 63 R C 2.372 178.567 176.300 -0.176 0.000 1.134 63 R CA 1.464 57.481 56.100 -0.138 0.000 0.952 63 R CB -1.455 28.747 30.300 -0.164 0.000 0.850 63 R HN 0.402 nan 8.270 nan 0.000 0.433 64 C N 0.221 119.361 119.300 -0.266 0.000 2.429 64 C HA -0.051 4.410 4.460 0.003 0.000 0.277 64 C C 2.874 177.795 174.990 -0.116 0.000 1.262 64 C CA 0.730 59.611 59.018 -0.228 0.000 1.733 64 C CB -1.130 26.444 27.740 -0.276 0.000 2.010 64 C HN 0.559 nan 8.230 nan 0.000 0.483 65 A N 0.094 122.862 122.820 -0.087 0.000 1.898 65 A HA -0.084 4.238 4.320 0.003 0.000 0.216 65 A C 2.094 179.654 177.584 -0.040 0.000 1.181 65 A CA 1.387 53.394 52.037 -0.049 0.000 0.620 65 A CB -0.585 18.395 19.000 -0.034 0.000 0.819 65 A HN 0.607 nan 8.150 nan 0.000 0.442 66 L N -0.030 121.167 121.223 -0.044 0.000 2.141 66 L HA -0.109 4.233 4.340 0.003 0.000 0.209 66 L C 2.552 179.403 176.870 -0.031 0.000 1.094 66 L CA 1.613 56.435 54.840 -0.029 0.000 0.763 66 L CB -0.427 41.617 42.059 -0.026 0.000 0.908 66 L HN 0.631 nan 8.230 nan 0.000 0.437 67 T N -5.797 108.728 114.554 -0.048 0.000 3.129 67 T HA 0.070 4.422 4.350 0.003 0.000 0.251 67 T C 1.078 175.757 174.700 -0.035 0.000 1.117 67 T CA 0.196 62.271 62.100 -0.042 0.000 1.034 67 T CB 0.157 68.992 68.868 -0.056 0.000 0.968 67 T HN 0.063 nan 8.240 nan 0.000 0.526 68 S N 1.586 117.266 115.700 -0.033 0.000 2.741 68 S HA 0.299 4.771 4.470 0.003 0.000 0.247 68 S C -0.050 174.540 174.600 -0.018 0.000 1.050 68 S CA -0.364 57.821 58.200 -0.025 0.000 1.025 68 S CB -0.077 63.106 63.200 -0.029 0.000 0.897 68 S HN 0.516 nan 8.310 nan 0.000 0.508 69 D N 1.289 121.680 120.400 -0.015 0.000 2.907 69 D HA -0.169 4.473 4.640 0.003 0.000 0.226 69 D C -0.666 175.628 176.300 -0.010 0.000 1.141 69 D CA 0.633 54.627 54.000 -0.010 0.000 0.779 69 D CB -1.535 39.260 40.800 -0.008 0.000 1.095 69 D HN 0.529 nan 8.370 nan 0.000 0.430 70 I N 0.952 121.515 120.570 -0.012 0.000 2.382 70 I HA 0.212 4.384 4.170 0.003 0.000 0.285 70 I C 0.702 176.814 176.117 -0.008 0.000 1.007 70 I CA -0.899 60.395 61.300 -0.011 0.000 1.142 70 I CB 1.473 39.465 38.000 -0.013 0.000 1.289 70 I HN -0.133 nan 8.210 nan 0.000 0.453 71 E N 4.968 125.163 120.200 -0.009 0.000 2.383 71 E HA 0.294 4.646 4.350 0.003 0.000 0.264 71 E C -0.794 175.806 176.600 0.001 0.000 1.050 71 E CA -0.145 56.254 56.400 -0.002 0.000 0.896 71 E CB 2.255 31.932 29.700 -0.038 0.000 0.982 71 E HN 0.230 nan 8.360 nan 0.000 0.424 72 V N 1.853 121.784 119.914 0.029 0.000 2.448 72 V HA 0.603 4.724 4.120 0.003 0.000 0.295 72 V C -0.128 176.007 176.094 0.069 0.000 1.025 72 V CA -0.632 61.685 62.300 0.028 0.000 0.859 72 V CB 1.498 33.331 31.823 0.016 0.000 0.988 72 V HN 0.738 nan 8.190 nan 0.000 0.431 73 A N 5.672 128.526 122.820 0.056 0.000 2.454 73 A HA 0.954 5.276 4.320 0.003 0.000 0.302 73 A C -1.097 176.537 177.584 0.083 0.000 1.079 73 A CA -0.608 51.501 52.037 0.121 0.000 0.731 73 A CB 1.487 20.573 19.000 0.143 0.000 1.299 73 A HN 0.732 nan 8.150 nan 0.000 0.413 74 I N 1.585 122.242 120.570 0.145 0.000 2.466 74 I HA 0.420 4.592 4.170 0.003 0.000 0.289 74 I C -1.153 175.084 176.117 0.201 0.000 1.026 74 I CA -0.292 61.074 61.300 0.109 0.000 1.078 74 I CB 1.856 39.908 38.000 0.086 0.000 1.249 74 I HN 0.487 nan 8.210 nan 0.000 0.429 75 I N 5.151 125.800 120.570 0.132 0.000 2.448 75 I HA 0.327 4.498 4.170 0.003 0.000 0.281 75 I C -0.237 175.964 176.117 0.140 0.000 1.027 75 I CA -0.224 61.180 61.300 0.173 0.000 1.111 75 I CB 1.954 40.038 38.000 0.140 0.000 1.236 75 I HN 0.453 nan 8.210 nan 0.000 0.452 76 T N 2.817 117.457 114.554 0.143 0.000 2.893 76 T HA 0.494 4.846 4.350 0.003 0.000 0.291 76 T C 1.036 175.798 174.700 0.103 0.000 1.028 76 T CA -0.215 61.954 62.100 0.115 0.000 0.995 76 T CB 1.825 70.757 68.868 0.108 0.000 1.051 76 T HN 0.689 nan 8.240 nan 0.000 0.470 77 G N 2.593 111.443 108.800 0.084 0.000 2.464 77 G HA2 0.089 4.051 3.960 0.003 0.000 0.217 77 G HA3 0.089 4.051 3.960 0.003 0.000 0.217 77 G C 0.765 175.700 174.900 0.060 0.000 1.138 77 G CA 0.225 45.365 45.100 0.067 0.000 0.793 77 G HN 0.628 nan 8.290 nan 0.000 0.539 78 R N -0.478 120.058 120.500 0.060 0.000 2.546 78 R HA 0.592 4.934 4.340 0.003 0.000 0.266 78 R C -0.518 175.819 176.300 0.061 0.000 1.086 78 R CA -0.482 55.651 56.100 0.054 0.000 1.160 78 R CB 0.847 31.176 30.300 0.048 0.000 1.138 78 R HN 0.001 nan 8.270 nan 0.000 0.567 79 K N 0.436 120.868 120.400 0.054 0.000 2.541 79 K HA 0.568 4.889 4.320 0.003 0.000 0.250 79 K C -1.995 174.636 176.600 0.051 0.000 0.950 79 K CA -0.390 55.929 56.287 0.053 0.000 0.805 79 K CB 1.866 34.394 32.500 0.045 0.000 1.166 79 K HN 0.703 nan 8.250 nan 0.000 0.430 80 A N 3.264 126.119 122.820 0.058 0.000 2.547 80 A HA 0.300 4.622 4.320 0.003 0.000 0.297 80 A C -0.146 177.473 177.584 0.058 0.000 1.056 80 A CA -0.709 51.364 52.037 0.060 0.000 0.688 80 A CB 1.714 20.761 19.000 0.077 0.000 1.282 80 A HN 0.765 nan 8.150 nan 0.000 0.400 81 K N 1.358 121.787 120.400 0.048 0.000 2.148 81 K HA -0.116 4.206 4.320 0.003 0.000 0.204 81 K C 1.576 178.204 176.600 0.047 0.000 1.050 81 K CA 2.478 58.787 56.287 0.037 0.000 0.942 81 K CB -0.684 31.833 32.500 0.028 0.000 0.724 81 K HN 0.908 nan 8.250 nan 0.000 0.446 82 L N -1.796 119.473 121.223 0.075 0.000 2.265 82 L HA -0.006 4.336 4.340 0.003 0.000 0.215 82 L C 1.695 178.639 176.870 0.124 0.000 1.117 82 L CA 1.202 56.107 54.840 0.107 0.000 0.782 82 L CB -0.760 41.391 42.059 0.152 0.000 0.914 82 L HN -0.099 nan 8.230 nan 0.000 0.441 83 V N 0.027 120.016 119.914 0.125 0.000 2.535 83 V HA -0.109 4.013 4.120 0.003 0.000 0.246 83 V C 2.583 178.680 176.094 0.004 0.000 1.045 83 V CA 1.571 63.937 62.300 0.111 0.000 1.058 83 V CB -0.503 31.410 31.823 0.150 0.000 0.689 83 V HN 0.480 nan 8.190 nan 0.000 0.461 84 E N 0.290 120.493 120.200 0.005 0.000 2.085 84 E HA -0.254 4.098 4.350 0.003 0.000 0.194 84 E C 1.905 178.477 176.600 -0.047 0.000 0.994 84 E CA 1.607 57.992 56.400 -0.026 0.000 0.801 84 E CB -0.187 29.502 29.700 -0.019 0.000 0.743 84 E HN 0.586 nan 8.360 nan 0.000 0.453 85 D N 0.129 120.508 120.400 -0.036 0.000 2.144 85 D HA -0.151 4.491 4.640 0.003 0.000 0.199 85 D C 1.972 178.210 176.300 -0.104 0.000 0.984 85 D CA 0.924 54.894 54.000 -0.050 0.000 0.834 85 D CB -0.137 40.651 40.800 -0.020 0.000 0.955 85 D HN -0.043 nan 8.370 nan 0.000 0.465 86 R N 0.554 120.949 120.500 -0.175 0.000 2.075 86 R HA -0.009 4.333 4.340 0.003 0.000 0.232 86 R C 2.147 178.290 176.300 -0.261 0.000 1.126 86 R CA 1.125 57.013 56.100 -0.354 0.000 0.963 86 R CB -1.005 28.787 30.300 -0.847 0.000 0.858 86 R HN 0.145 nan 8.270 nan 0.000 0.435 87 C N 0.035 119.226 119.300 -0.181 0.000 2.413 87 C HA 0.020 4.482 4.460 0.003 0.000 0.277 87 C C 2.737 177.670 174.990 -0.096 0.000 1.265 87 C CA 0.799 59.746 59.018 -0.118 0.000 1.752 87 C CB -1.232 26.461 27.740 -0.079 0.000 1.998 87 C HN 0.667 nan 8.230 nan 0.000 0.489 88 A N 0.363 123.130 122.820 -0.090 0.000 1.898 88 A HA -0.165 4.157 4.320 0.003 0.000 0.216 88 A C 2.195 179.739 177.584 -0.067 0.000 1.181 88 A CA 2.448 54.442 52.037 -0.071 0.000 0.620 88 A CB -1.108 17.856 19.000 -0.060 0.000 0.819 88 A HN 0.563 nan 8.150 nan 0.000 0.442 89 T N 0.595 115.101 114.554 -0.080 0.000 2.759 89 T HA -0.086 4.266 4.350 0.003 0.000 0.269 89 T C 1.564 176.227 174.700 -0.062 0.000 1.042 89 T CA 1.559 63.618 62.100 -0.068 0.000 1.140 89 T CB -0.332 68.487 68.868 -0.083 0.000 0.864 89 T HN 0.380 nan 8.240 nan 0.000 0.455 90 L N 0.136 121.312 121.223 -0.078 0.000 2.567 90 L HA 0.321 4.663 4.340 0.003 0.000 0.225 90 L C 1.764 178.604 176.870 -0.049 0.000 1.119 90 L CA 0.234 55.037 54.840 -0.062 0.000 0.871 90 L CB -0.386 41.627 42.059 -0.077 0.000 1.036 90 L HN 0.468 nan 8.230 nan 0.000 0.459 91 G N 1.454 110.224 108.800 -0.050 0.000 2.182 91 G HA2 -0.270 3.692 3.960 0.003 0.000 0.248 91 G HA3 -0.270 3.692 3.960 0.003 0.000 0.248 91 G C 0.046 174.926 174.900 -0.033 0.000 1.042 91 G CA -0.259 44.817 45.100 -0.041 0.000 0.775 91 G HN 0.283 nan 8.290 nan 0.000 0.501 92 I N 1.240 121.786 120.570 -0.039 0.000 2.371 92 I HA 0.344 4.516 4.170 0.003 0.000 0.290 92 I C 1.700 177.785 176.117 -0.054 0.000 1.028 92 I CA 0.484 61.773 61.300 -0.019 0.000 1.345 92 I CB 1.391 39.381 38.000 -0.016 0.000 1.407 92 I HN 0.278 nan 8.210 nan 0.000 0.501 93 T N 0.150 114.662 114.554 -0.070 0.000 3.010 93 T HA 0.177 4.529 4.350 0.003 0.000 0.257 93 T C 0.325 174.772 174.700 -0.423 0.000 1.020 93 T CA 0.025 61.980 62.100 -0.240 0.000 0.938 93 T CB -0.182 68.507 68.868 -0.298 0.000 1.049 93 T HN 0.501 nan 8.240 nan 0.000 0.522 94 H N 1.038 120.082 119.070 -0.044 0.000 2.725 94 H HA 0.687 5.244 4.556 0.003 0.000 0.283 94 H C -1.188 174.108 175.328 -0.053 0.000 1.110 94 H CA -0.779 55.239 56.048 -0.049 0.000 1.289 94 H CB 1.167 30.972 29.762 0.072 0.000 1.400 94 H HN 0.147 nan 8.280 nan 0.000 0.493 95 L N 3.718 124.842 121.223 -0.166 0.000 2.409 95 L HA 0.461 4.803 4.340 0.003 0.000 0.272 95 L C -1.917 174.778 176.870 -0.291 0.000 0.980 95 L CA -0.739 54.039 54.840 -0.104 0.000 0.826 95 L CB 0.751 42.763 42.059 -0.078 0.000 1.268 95 L HN 0.428 nan 8.230 nan 0.000 0.407 96 Y N 3.676 124.012 120.300 0.060 0.000 2.326 96 Y HA 0.616 5.167 4.550 0.003 0.000 0.329 96 Y C -0.044 175.890 175.900 0.057 0.000 0.973 96 Y CA -0.517 57.619 58.100 0.060 0.000 1.162 96 Y CB 1.711 40.216 38.460 0.076 0.000 1.147 96 Y HN 0.541 nan 8.280 nan 0.000 0.456 97 Q N 0.657 120.550 119.800 0.156 0.000 2.378 97 Q HA 0.560 4.902 4.340 0.003 0.000 0.276 97 Q C 0.459 176.522 176.000 0.105 0.000 1.083 97 Q CA -0.698 55.174 55.803 0.115 0.000 0.856 97 Q CB 2.179 30.961 28.738 0.074 0.000 1.383 97 Q HN 0.970 nan 8.270 nan 0.000 0.458 98 G N 1.355 110.206 108.800 0.084 0.000 2.273 98 G HA2 -0.282 3.679 3.960 0.003 0.000 0.280 98 G HA3 -0.282 3.679 3.960 0.003 0.000 0.280 98 G C -0.281 174.663 174.900 0.073 0.000 1.047 98 G CA 0.464 45.606 45.100 0.069 0.000 0.869 98 G HN 0.354 nan 8.290 nan 0.000 0.502 99 Q N -0.305 119.545 119.800 0.083 0.000 2.381 99 Q HA 0.707 5.049 4.340 0.003 0.000 0.263 99 Q C 0.706 176.743 176.000 0.062 0.000 1.030 99 Q CA -0.216 55.635 55.803 0.080 0.000 0.772 99 Q CB 1.483 30.286 28.738 0.108 0.000 1.232 99 Q HN 0.085 nan 8.270 nan 0.000 0.476 100 S N 2.528 118.255 115.700 0.045 0.000 2.578 100 S HA 0.224 4.696 4.470 0.003 0.000 0.231 100 S C -0.223 174.390 174.600 0.021 0.000 0.994 100 S CA -0.190 58.030 58.200 0.033 0.000 0.956 100 S CB 0.167 63.383 63.200 0.027 0.000 0.870 100 S HN 0.516 nan 8.310 nan 0.000 0.494 101 N N 1.622 120.334 118.700 0.020 0.000 2.716 101 N HA 0.249 4.990 4.740 0.003 0.000 0.253 101 N C 0.364 175.877 175.510 0.005 0.000 1.170 101 N CA -0.255 52.799 53.050 0.006 0.000 0.807 101 N CB 0.549 39.038 38.487 0.004 0.000 1.183 101 N HN 0.017 nan 8.380 nan 0.000 0.524 102 K N 1.535 121.934 120.400 -0.002 0.000 2.360 102 K HA 0.001 4.322 4.320 0.003 0.000 0.201 102 K C 1.387 177.989 176.600 0.003 0.000 1.046 102 K CA 0.678 56.969 56.287 0.007 0.000 0.945 102 K CB 0.343 32.857 32.500 0.024 0.000 0.750 102 K HN 0.462 nan 8.250 nan 0.000 0.464 103 L N 0.797 122.013 121.223 -0.010 0.000 2.131 103 L HA -0.180 4.162 4.340 0.003 0.000 0.210 103 L C 2.172 179.088 176.870 0.077 0.000 1.092 103 L CA 1.035 55.905 54.840 0.051 0.000 0.759 103 L CB -0.401 41.663 42.059 0.009 0.000 0.903 103 L HN 0.170 nan 8.230 nan 0.000 0.435 104 I N -0.269 120.313 120.570 0.021 0.000 2.179 104 I HA -0.267 3.905 4.170 0.003 0.000 0.242 104 I C 2.756 178.844 176.117 -0.047 0.000 1.088 104 I CA 1.271 62.571 61.300 0.000 0.000 1.357 104 I CB -0.557 37.448 38.000 0.008 0.000 1.051 104 I HN 0.175 nan 8.210 nan 0.000 0.409 105 A N 0.391 123.143 122.820 -0.112 0.000 1.969 105 A HA -0.198 4.124 4.320 0.003 0.000 0.218 105 A C 2.279 179.651 177.584 -0.353 0.000 1.169 105 A CA 1.055 52.845 52.037 -0.411 0.000 0.635 105 A CB -0.918 17.718 19.000 -0.606 0.000 0.810 105 A HN 0.489 nan 8.150 nan 0.000 0.445 106 F N 0.749 120.548 119.950 -0.253 0.000 2.134 106 F HA -0.165 4.363 4.527 0.002 0.000 0.299 106 F C 2.566 178.292 175.800 -0.123 0.000 1.097 106 F CA 1.721 59.625 58.000 -0.160 0.000 1.264 106 F CB -0.044 38.896 39.000 -0.100 0.000 1.001 106 F HN 0.211 nan 8.300 nan 0.000 0.479 107 S N -0.043 115.541 115.700 -0.194 0.000 2.370 107 S HA -0.271 4.201 4.470 0.003 0.000 0.226 107 S C 1.539 176.021 174.600 -0.198 0.000 1.033 107 S CA 1.723 59.778 58.200 -0.242 0.000 1.011 107 S CB -0.553 62.586 63.200 -0.102 0.000 0.852 107 S HN 0.559 nan 8.310 nan 0.000 0.457 108 D N 0.957 121.278 120.400 -0.131 0.000 2.104 108 D HA -0.069 4.572 4.640 0.003 0.000 0.194 108 D C 1.873 178.155 176.300 -0.031 0.000 0.994 108 D CA 0.961 54.936 54.000 -0.042 0.000 0.830 108 D CB -0.187 40.640 40.800 0.046 0.000 0.959 108 D HN 0.264 nan 8.370 nan 0.000 0.452 109 L N -0.183 120.983 121.223 -0.095 0.000 2.046 109 L HA -0.135 4.207 4.340 0.003 0.000 0.208 109 L C 2.431 179.213 176.870 -0.148 0.000 1.077 109 L CA 0.693 55.493 54.840 -0.066 0.000 0.747 109 L CB -0.230 41.788 42.059 -0.068 0.000 0.896 109 L HN 0.206 nan 8.230 nan 0.000 0.432 110 L N -0.485 120.574 121.223 -0.273 0.000 2.141 110 L HA -0.168 4.173 4.340 0.003 0.000 0.209 110 L C 3.089 179.862 176.870 -0.162 0.000 1.094 110 L CA 1.390 56.066 54.840 -0.272 0.000 0.763 110 L CB -0.996 40.801 42.059 -0.438 0.000 0.908 110 L HN 0.341 nan 8.230 nan 0.000 0.437 111 E N 0.927 121.049 120.200 -0.131 0.000 2.072 111 E HA -0.203 4.149 4.350 0.003 0.000 0.190 111 E C 2.139 178.716 176.600 -0.039 0.000 0.982 111 E CA 1.251 57.606 56.400 -0.074 0.000 0.803 111 E CB -0.332 29.334 29.700 -0.057 0.000 0.755 111 E HN 0.486 nan 8.360 nan 0.000 0.453 112 K N -0.673 119.716 120.400 -0.019 0.000 2.062 112 K HA 0.168 4.490 4.320 0.003 0.000 0.205 112 K C 2.075 178.676 176.600 0.003 0.000 1.051 112 K CA 1.150 57.448 56.287 0.019 0.000 0.941 112 K CB 0.010 32.560 32.500 0.082 0.000 0.719 112 K HN 0.289 nan 8.250 nan 0.000 0.440 113 L N 0.174 121.373 121.223 -0.039 0.000 2.607 113 L HA 0.223 4.565 4.340 0.003 0.000 0.228 113 L C 0.348 177.189 176.870 -0.048 0.000 1.123 113 L CA -0.213 54.595 54.840 -0.053 0.000 0.890 113 L CB 0.117 42.108 42.059 -0.113 0.000 1.103 113 L HN 0.113 nan 8.230 nan 0.000 0.468 114 A N 1.370 124.159 122.820 -0.051 0.000 2.560 114 A HA -0.246 4.076 4.320 0.003 0.000 0.299 114 A C -0.019 177.535 177.584 -0.051 0.000 1.484 114 A CA 0.809 52.817 52.037 -0.048 0.000 0.749 114 A CB -2.009 16.973 19.000 -0.030 0.000 1.072 114 A HN 0.455 nan 8.150 nan 0.000 0.426 115 I N -0.592 119.937 120.570 -0.069 0.000 2.646 115 I HA 0.710 4.882 4.170 0.003 0.000 0.299 115 I C 0.457 176.534 176.117 -0.066 0.000 1.036 115 I CA -0.478 60.788 61.300 -0.058 0.000 1.074 115 I CB 1.874 39.841 38.000 -0.055 0.000 1.258 115 I HN 0.702 nan 8.210 nan 0.000 0.430 116 A N 7.466 130.263 122.820 -0.038 0.000 2.340 116 A HA 0.512 4.834 4.320 0.003 0.000 0.268 116 A C -2.050 175.535 177.584 0.002 0.000 1.100 116 A CA -1.354 50.666 52.037 -0.028 0.000 0.803 116 A CB 0.170 19.162 19.000 -0.013 0.000 1.043 116 A HN 0.636 nan 8.150 nan 0.000 0.488 117 P HA -0.239 nan 4.420 nan 0.000 0.216 117 P C 1.176 178.536 177.300 0.100 0.000 1.154 117 P CA 1.794 64.970 63.100 0.128 0.000 0.865 117 P CB 0.122 31.902 31.700 0.133 0.000 0.789 118 E N -1.146 119.084 120.200 0.052 0.000 2.409 118 E HA -0.129 4.223 4.350 0.003 0.000 0.198 118 E C 0.766 177.388 176.600 0.035 0.000 1.024 118 E CA 0.910 57.332 56.400 0.037 0.000 0.861 118 E CB -1.005 28.708 29.700 0.022 0.000 0.788 118 E HN 0.349 nan 8.360 nan 0.000 0.521 119 N N 0.962 119.684 118.700 0.036 0.000 2.270 119 N HA 0.092 4.834 4.740 0.003 0.000 0.198 119 N C -0.325 175.210 175.510 0.042 0.000 1.117 119 N CA 0.074 53.140 53.050 0.028 0.000 0.845 119 N CB 1.274 39.768 38.487 0.012 0.000 0.980 119 N HN -0.009 nan 8.380 nan 0.000 0.486 120 V N 0.852 120.811 119.914 0.074 0.000 2.547 120 V HA 0.686 4.808 4.120 0.003 0.000 0.299 120 V C 0.110 176.260 176.094 0.093 0.000 1.040 120 V CA -1.108 61.255 62.300 0.105 0.000 0.913 120 V CB 1.628 33.578 31.823 0.213 0.000 0.992 120 V HN 0.085 nan 8.190 nan 0.000 0.449 121 A N 3.843 126.713 122.820 0.084 0.000 2.337 121 A HA 0.813 5.135 4.320 0.003 0.000 0.329 121 A C -1.458 176.198 177.584 0.120 0.000 1.146 121 A CA -0.543 51.547 52.037 0.087 0.000 0.800 121 A CB 1.023 20.052 19.000 0.049 0.000 1.220 121 A HN 0.885 nan 8.150 nan 0.000 0.472 122 Y N 1.806 122.110 120.300 0.005 0.000 2.373 122 Y HA 0.518 5.071 4.550 0.004 0.000 0.336 122 Y C -1.048 174.869 175.900 0.028 0.000 0.979 122 Y CA -0.687 57.411 58.100 -0.004 0.000 1.080 122 Y CB 2.003 40.419 38.460 -0.073 0.000 1.190 122 Y HN 0.471 nan 8.280 nan 0.000 0.446 123 V N 6.325 126.256 119.914 0.027 0.000 2.328 123 V HA 0.714 4.836 4.120 0.003 0.000 0.278 123 V C 0.304 176.501 176.094 0.171 0.000 1.021 123 V CA -0.134 62.237 62.300 0.117 0.000 0.838 123 V CB 0.711 32.554 31.823 0.033 0.000 0.999 123 V HN 0.923 nan 8.190 nan 0.000 0.447 124 G N 2.595 111.588 108.800 0.323 0.000 2.788 124 G HA2 0.661 4.623 3.960 0.003 0.000 0.293 124 G HA3 0.661 4.623 3.960 0.003 0.000 0.293 124 G C -0.141 174.865 174.900 0.177 0.000 1.305 124 G CA 0.077 45.371 45.100 0.324 0.000 1.005 124 G HN 0.629 nan 8.290 nan 0.000 0.496 125 D N -1.859 118.630 120.400 0.147 0.000 2.410 125 D HA 0.116 4.758 4.640 0.003 0.000 0.275 125 D C -0.750 175.611 176.300 0.102 0.000 1.152 125 D CA 0.073 54.135 54.000 0.102 0.000 0.825 125 D CB 1.168 42.015 40.800 0.079 0.000 1.312 125 D HN 0.241 nan 8.370 nan 0.000 0.532 126 D N -0.058 120.399 120.400 0.096 0.000 2.579 126 D HA 0.313 4.955 4.640 0.003 0.000 0.257 126 D C 1.390 177.706 176.300 0.026 0.000 1.176 126 D CA -0.651 53.382 54.000 0.054 0.000 0.914 126 D CB 2.129 42.948 40.800 0.031 0.000 1.431 126 D HN -0.166 nan 8.370 nan 0.000 0.454 127 L N 1.016 122.205 121.223 -0.056 0.000 2.187 127 L HA -0.113 4.229 4.340 0.003 0.000 0.213 127 L C 2.316 179.206 176.870 0.033 0.000 1.100 127 L CA 0.733 55.553 54.840 -0.032 0.000 0.765 127 L CB -0.251 41.735 42.059 -0.122 0.000 0.904 127 L HN 0.447 nan 8.230 nan 0.000 0.437 128 I N -0.093 120.483 120.570 0.010 0.000 2.614 128 I HA -0.261 3.911 4.170 0.003 0.000 0.258 128 I C 1.839 177.956 176.117 -0.000 0.000 1.189 128 I CA 1.417 62.723 61.300 0.011 0.000 1.462 128 I CB -0.259 37.749 38.000 0.014 0.000 1.092 128 I HN 0.215 nan 8.210 nan 0.000 0.442 129 D N -0.585 119.827 120.400 0.019 0.000 2.249 129 D HA -0.197 4.444 4.640 0.003 0.000 0.205 129 D C 1.748 177.918 176.300 -0.217 0.000 0.962 129 D CA 0.585 54.537 54.000 -0.080 0.000 0.860 129 D CB -0.352 40.499 40.800 0.086 0.000 0.955 129 D HN 0.569 nan 8.370 nan 0.000 0.505 130 W N 2.192 123.356 121.300 -0.227 0.000 2.333 130 W HA -0.140 4.522 4.660 0.002 0.000 0.316 130 W C -1.194 175.171 176.519 -0.258 0.000 1.215 130 W CA 1.014 58.226 57.345 -0.220 0.000 1.278 130 W CB -1.106 28.274 29.460 -0.134 0.000 1.154 130 W HN 0.006 nan 8.180 nan 0.000 0.486 131 P HA -0.217 nan 4.420 nan 0.000 0.217 131 P C 1.626 178.560 177.300 -0.610 0.000 1.148 131 P CA 2.155 64.960 63.100 -0.491 0.000 0.834 131 P CB -0.232 31.324 31.700 -0.241 0.000 0.783 132 V N -1.795 117.710 119.914 -0.682 0.000 2.500 132 V HA -0.117 4.004 4.120 0.003 0.000 0.243 132 V C 2.346 177.871 176.094 -0.950 0.000 1.039 132 V CA 1.425 63.182 62.300 -0.904 0.000 1.053 132 V CB -1.104 30.152 31.823 -0.945 0.000 0.695 132 V HN 0.050 nan 8.190 nan 0.000 0.463 133 M N 0.038 119.079 119.600 -0.933 0.000 2.195 133 M HA -0.250 4.231 4.480 0.003 0.000 0.260 133 M C 2.202 178.063 176.300 -0.731 0.000 1.066 133 M CA 1.916 56.826 55.300 -0.649 0.000 1.089 133 M CB -0.465 31.961 32.600 -0.290 0.000 1.377 133 M HN 0.402 nan 8.290 nan 0.000 0.411 134 E N 0.647 120.108 120.200 -1.231 0.000 2.153 134 E HA -0.190 4.161 4.350 0.003 0.000 0.194 134 E C 1.462 177.742 176.600 -0.532 0.000 0.988 134 E CA 1.025 56.724 56.400 -1.167 0.000 0.811 134 E CB 0.224 29.144 29.700 -1.300 0.000 0.746 134 E HN 0.471 nan 8.360 nan 0.000 0.466 135 K N 0.307 120.427 120.400 -0.466 0.000 2.361 135 K HA 0.078 4.400 4.320 0.003 0.000 0.194 135 K C 0.883 177.416 176.600 -0.111 0.000 1.032 135 K CA 0.281 56.429 56.287 -0.231 0.000 1.048 135 K CB 1.023 33.432 32.500 -0.151 0.000 0.842 135 K HN 0.059 nan 8.250 nan 0.000 0.526 136 V N -1.792 118.017 119.914 -0.174 0.000 3.214 136 V HA 0.372 4.494 4.120 0.003 0.000 0.306 136 V C 1.440 177.534 176.094 -0.000 0.000 1.078 136 V CA -0.111 62.171 62.300 -0.030 0.000 1.077 136 V CB 1.033 32.840 31.823 -0.027 0.000 1.121 136 V HN 0.148 nan 8.190 nan 0.000 0.468 137 G N 0.723 109.546 108.800 0.039 0.000 2.394 137 G HA2 0.047 4.009 3.960 0.003 0.000 0.215 137 G HA3 0.047 4.009 3.960 0.003 0.000 0.215 137 G C 0.311 175.235 174.900 0.040 0.000 1.165 137 G CA 0.993 46.114 45.100 0.035 0.000 0.784 137 G HN 0.771 nan 8.290 nan 0.000 0.535 138 L N 1.804 123.058 121.223 0.051 0.000 2.415 138 L HA 0.545 4.887 4.340 0.003 0.000 0.268 138 L C -0.206 176.722 176.870 0.097 0.000 0.984 138 L CA -0.825 54.055 54.840 0.067 0.000 0.853 138 L CB 1.918 44.007 42.059 0.049 0.000 1.215 138 L HN 0.053 nan 8.230 nan 0.000 0.419 139 S N 3.896 119.666 115.700 0.116 0.000 2.480 139 S HA 0.836 5.308 4.470 0.003 0.000 0.286 139 S C -0.424 174.295 174.600 0.198 0.000 1.180 139 S CA -0.691 57.602 58.200 0.155 0.000 1.075 139 S CB 1.538 64.835 63.200 0.162 0.000 0.996 139 S HN 0.375 nan 8.310 nan 0.000 0.487 140 V N 2.107 122.151 119.914 0.216 0.000 2.540 140 V HA 0.799 4.920 4.120 0.003 0.000 0.302 140 V C 0.181 176.381 176.094 0.177 0.000 1.035 140 V CA -0.775 61.653 62.300 0.213 0.000 0.873 140 V CB 1.360 33.317 31.823 0.224 0.000 0.992 140 V HN 1.173 nan 8.190 nan 0.000 0.428 141 A N 4.106 126.991 122.820 0.108 0.000 2.317 141 A HA 0.846 5.168 4.320 0.003 0.000 0.327 141 A C -0.099 177.495 177.584 0.016 0.000 1.178 141 A CA -0.589 51.489 52.037 0.069 0.000 0.817 141 A CB 1.462 20.481 19.000 0.031 0.000 1.189 141 A HN 1.339 nan 8.150 nan 0.000 0.489 142 V N 0.424 120.354 119.914 0.027 0.000 3.096 142 V HA 0.475 4.597 4.120 0.003 0.000 0.306 142 V C 1.497 177.571 176.094 -0.033 0.000 1.088 142 V CA 0.282 62.581 62.300 -0.001 0.000 1.129 142 V CB 0.102 31.936 31.823 0.019 0.000 1.014 142 V HN 1.467 nan 8.190 nan 0.000 0.486 143 A N 2.259 125.049 122.820 -0.049 0.000 1.927 143 A HA -0.192 4.130 4.320 0.003 0.000 0.220 143 A C 1.503 179.060 177.584 -0.044 0.000 1.185 143 A CA 2.087 54.090 52.037 -0.058 0.000 0.639 143 A CB -0.842 18.131 19.000 -0.046 0.000 0.820 143 A HN 1.198 nan 8.150 nan 0.000 0.451 144 D N -0.805 119.578 120.400 -0.027 0.000 2.525 144 D HA 0.497 5.139 4.640 0.003 0.000 0.229 144 D C 0.428 176.718 176.300 -0.015 0.000 1.202 144 D CA 0.299 54.283 54.000 -0.026 0.000 0.828 144 D CB -0.696 40.093 40.800 -0.019 0.000 1.008 144 D HN 0.413 nan 8.370 nan 0.000 0.493 145 A N 0.542 123.358 122.820 -0.007 0.000 2.409 145 A HA 0.061 4.383 4.320 0.003 0.000 0.246 145 A C 0.481 178.078 177.584 0.021 0.000 1.099 145 A CA -0.302 51.750 52.037 0.025 0.000 0.789 145 A CB -0.084 18.936 19.000 0.033 0.000 1.053 145 A HN 0.511 nan 8.150 nan 0.000 0.503 146 H N 0.919 119.977 119.070 -0.021 0.000 3.001 146 H HA 0.019 4.577 4.556 0.003 0.000 0.334 146 H C -1.619 173.679 175.328 -0.051 0.000 1.034 146 H CA -0.740 55.288 56.048 -0.032 0.000 1.420 146 H CB 0.740 30.486 29.762 -0.028 0.000 1.405 146 H HN 0.230 nan 8.280 nan 0.000 0.593 147 P HA -0.167 nan 4.420 nan 0.000 0.217 147 P C 1.659 178.925 177.300 -0.057 0.000 1.148 147 P CA 1.180 64.154 63.100 -0.210 0.000 0.834 147 P CB 0.178 31.703 31.700 -0.290 0.000 0.783 148 L N -2.222 119.087 121.223 0.144 0.000 2.313 148 L HA -0.062 4.280 4.340 0.003 0.000 0.214 148 L C 2.192 179.021 176.870 -0.069 0.000 1.119 148 L CA 0.513 55.392 54.840 0.067 0.000 0.809 148 L CB -0.517 41.609 42.059 0.112 0.000 0.933 148 L HN 0.012 nan 8.230 nan 0.000 0.449 149 L N -0.240 120.972 121.223 -0.018 0.000 2.209 149 L HA -0.048 4.293 4.340 0.003 0.000 0.207 149 L C 2.238 179.027 176.870 -0.136 0.000 1.094 149 L CA 1.302 56.071 54.840 -0.118 0.000 0.790 149 L CB -0.092 41.964 42.059 -0.005 0.000 0.932 149 L HN 0.044 nan 8.230 nan 0.000 0.447 150 I N 0.972 121.492 120.570 -0.083 0.000 2.113 150 I HA -0.241 3.931 4.170 0.003 0.000 0.242 150 I C -0.417 175.636 176.117 -0.107 0.000 1.064 150 I CA 1.620 62.870 61.300 -0.083 0.000 1.320 150 I CB -1.537 36.417 38.000 -0.077 0.000 1.028 150 I HN 0.314 nan 8.210 nan 0.000 0.406 151 P HA -0.051 nan 4.420 nan 0.000 0.242 151 P C 1.041 178.245 177.300 -0.160 0.000 1.197 151 P CA 1.055 64.081 63.100 -0.122 0.000 0.765 151 P CB -0.083 31.549 31.700 -0.113 0.000 0.936 152 R N -0.547 119.794 120.500 -0.264 0.000 2.254 152 R HA 0.306 4.648 4.340 0.003 0.000 0.195 152 R C 1.041 177.269 176.300 -0.119 0.000 0.957 152 R CA -0.031 55.820 56.100 -0.415 0.000 1.024 152 R CB 0.161 29.761 30.300 -1.166 0.000 0.952 152 R HN 0.108 nan 8.270 nan 0.000 0.484 153 A N 1.095 123.905 122.820 -0.017 0.000 2.322 153 A HA 0.124 4.446 4.320 0.003 0.000 0.269 153 A C 0.148 177.802 177.584 0.116 0.000 1.094 153 A CA -0.580 51.533 52.037 0.127 0.000 0.807 153 A CB 0.524 19.584 19.000 0.101 0.000 1.047 153 A HN 0.006 nan 8.150 nan 0.000 0.487 154 D N -0.730 119.766 120.400 0.160 0.000 2.117 154 D HA -0.068 4.574 4.640 0.003 0.000 0.197 154 D C -0.181 176.235 176.300 0.194 0.000 0.987 154 D CA 2.112 56.203 54.000 0.152 0.000 0.829 154 D CB -0.045 40.843 40.800 0.146 0.000 0.961 154 D HN 0.535 nan 8.370 nan 0.000 0.460 155 Y N 0.105 120.433 120.300 0.048 0.000 2.406 155 Y HA 0.396 4.948 4.550 0.003 0.000 0.340 155 Y C -1.276 174.638 175.900 0.025 0.000 0.975 155 Y CA -0.977 57.141 58.100 0.031 0.000 1.056 155 Y CB 1.664 40.140 38.460 0.026 0.000 1.210 155 Y HN -0.389 nan 8.280 nan 0.000 0.448 156 V N 5.662 125.199 119.914 -0.629 0.000 2.370 156 V HA 0.298 4.420 4.120 0.003 0.000 0.283 156 V C 0.091 175.676 176.094 -0.849 0.000 1.023 156 V CA -0.613 61.380 62.300 -0.512 0.000 0.857 156 V CB 1.384 33.035 31.823 -0.287 0.000 0.985 156 V HN 0.903 nan 8.190 nan 0.000 0.443 157 T N 2.699 116.973 114.554 -0.468 0.000 2.903 157 T HA 0.174 4.526 4.350 0.003 0.000 0.314 157 T C 1.011 175.586 174.700 -0.209 0.000 1.078 157 T CA -0.163 61.770 62.100 -0.278 0.000 1.114 157 T CB 0.917 69.744 68.868 -0.068 0.000 0.987 157 T HN 0.517 nan 8.240 nan 0.000 0.548 158 R N 0.679 121.104 120.500 -0.124 0.000 2.161 158 R HA 0.284 4.626 4.340 0.003 0.000 0.213 158 R C 0.510 176.801 176.300 -0.015 0.000 1.055 158 R CA 0.564 56.641 56.100 -0.038 0.000 0.996 158 R CB -0.095 30.247 30.300 0.070 0.000 0.901 158 R HN 0.614 nan 8.270 nan 0.000 0.456 159 I N 0.645 121.194 120.570 -0.036 0.000 2.428 159 I HA 0.326 4.497 4.170 0.003 0.000 0.296 159 I C 0.496 176.607 176.117 -0.010 0.000 0.985 159 I CA -1.508 59.791 61.300 -0.001 0.000 1.260 159 I CB 0.998 39.004 38.000 0.010 0.000 1.389 159 I HN 0.031 nan 8.210 nan 0.000 0.484 160 A N 4.152 126.975 122.820 0.006 0.000 2.366 160 A HA 0.540 4.862 4.320 0.003 0.000 0.249 160 A C 0.794 178.386 177.584 0.012 0.000 1.084 160 A CA -0.064 51.976 52.037 0.004 0.000 0.794 160 A CB -0.082 18.922 19.000 0.007 0.000 1.034 160 A HN 0.915 nan 8.150 nan 0.000 0.491 161 G N -0.723 108.085 108.800 0.013 0.000 2.353 161 G HA2 0.492 4.454 3.960 0.003 0.000 0.239 161 G HA3 0.492 4.454 3.960 0.003 0.000 0.239 161 G C 1.231 176.145 174.900 0.023 0.000 1.295 161 G CA 0.513 45.626 45.100 0.022 0.000 0.884 161 G HN 2.327 nan 8.290 nan 0.000 0.537 162 G N 1.912 110.732 108.800 0.034 0.000 2.168 162 G HA2 -0.272 3.689 3.960 0.003 0.000 0.263 162 G HA3 -0.272 3.689 3.960 0.003 0.000 0.263 162 G C 1.253 176.180 174.900 0.045 0.000 0.977 162 G CA 0.653 45.774 45.100 0.036 0.000 0.659 162 G HN 0.716 nan 8.290 nan 0.000 0.533 163 R N -0.517 120.010 120.500 0.045 0.000 2.476 163 R HA 0.431 4.773 4.340 0.003 0.000 0.276 163 R C 1.630 177.969 176.300 0.064 0.000 0.941 163 R CA 0.944 57.074 56.100 0.050 0.000 1.088 163 R CB 0.587 30.911 30.300 0.041 0.000 1.216 163 R HN 1.327 nan 8.270 nan 0.000 0.533 164 G N -0.219 108.620 108.800 0.065 0.000 2.276 164 G HA2 -0.159 3.803 3.960 0.003 0.000 0.177 164 G HA3 -0.159 3.803 3.960 0.003 0.000 0.177 164 G C 0.860 175.781 174.900 0.036 0.000 1.017 164 G CA 0.117 45.264 45.100 0.077 0.000 0.750 164 G HN 0.263 nan 8.290 nan 0.000 0.506 165 A N 0.030 122.861 122.820 0.018 0.000 1.902 165 A HA 0.262 4.584 4.320 0.003 0.000 0.217 165 A C 2.515 180.097 177.584 -0.004 0.000 1.181 165 A CA 2.550 54.579 52.037 -0.012 0.000 0.623 165 A CB -0.397 18.607 19.000 0.007 0.000 0.818 165 A HN 1.002 nan 8.150 nan 0.000 0.443 166 V N 0.058 119.989 119.914 0.028 0.000 2.358 166 V HA -0.213 3.909 4.120 0.003 0.000 0.246 166 V C 2.648 178.762 176.094 0.034 0.000 1.047 166 V CA 2.248 64.568 62.300 0.033 0.000 1.035 166 V CB -0.818 31.035 31.823 0.050 0.000 0.658 166 V HN 0.649 nan 8.190 nan 0.000 0.452 167 R N 0.985 121.519 120.500 0.058 0.000 2.091 167 R HA -0.214 4.128 4.340 0.003 0.000 0.238 167 R C 2.214 178.561 176.300 0.078 0.000 1.136 167 R CA 2.244 58.402 56.100 0.096 0.000 0.959 167 R CB -0.706 29.683 30.300 0.150 0.000 0.856 167 R HN 0.668 nan 8.270 nan 0.000 0.437 168 E N -0.602 119.570 120.200 -0.047 0.000 2.058 168 E HA -0.166 4.186 4.350 0.003 0.000 0.194 168 E C 1.702 178.223 176.600 -0.131 0.000 0.997 168 E CA 1.814 58.020 56.400 -0.323 0.000 0.801 168 E CB 0.019 29.298 29.700 -0.702 0.000 0.746 168 E HN 0.242 nan 8.360 nan 0.000 0.450 169 V N 0.551 120.429 119.914 -0.059 0.000 2.307 169 V HA -0.314 3.808 4.120 0.003 0.000 0.245 169 V C 2.600 178.680 176.094 -0.023 0.000 1.045 169 V CA 1.628 63.905 62.300 -0.037 0.000 1.024 169 V CB -0.516 31.311 31.823 0.006 0.000 0.651 169 V HN 0.546 nan 8.190 nan 0.000 0.449 170 C N 0.136 119.439 119.300 0.005 0.000 2.413 170 C HA -0.191 4.271 4.460 0.003 0.000 0.276 170 C C 2.552 177.559 174.990 0.028 0.000 1.236 170 C CA 0.966 59.992 59.018 0.013 0.000 1.735 170 C CB -1.130 26.622 27.740 0.021 0.000 2.031 170 C HN 0.592 nan 8.230 nan 0.000 0.474 171 D N 0.587 121.032 120.400 0.074 0.000 2.106 171 D HA -0.148 4.494 4.640 0.003 0.000 0.191 171 D C 1.897 178.235 176.300 0.064 0.000 0.997 171 D CA 1.182 55.251 54.000 0.114 0.000 0.834 171 D CB -0.687 40.270 40.800 0.261 0.000 0.956 171 D HN 0.360 nan 8.370 nan 0.000 0.448 172 L N 0.600 121.836 121.223 0.021 0.000 2.042 172 L HA -0.136 4.206 4.340 0.003 0.000 0.210 172 L C 2.221 179.061 176.870 -0.050 0.000 1.076 172 L CA 1.437 56.247 54.840 -0.049 0.000 0.749 172 L CB -0.561 41.381 42.059 -0.194 0.000 0.893 172 L HN 0.049 nan 8.230 nan 0.000 0.432 173 L N -1.356 119.842 121.223 -0.043 0.000 2.017 173 L HA -0.237 4.104 4.340 0.003 0.000 0.208 173 L C 2.535 179.396 176.870 -0.016 0.000 1.073 173 L CA 1.392 56.214 54.840 -0.031 0.000 0.745 173 L CB -0.681 41.364 42.059 -0.024 0.000 0.894 173 L HN 0.298 nan 8.230 nan 0.000 0.432 174 L N -0.685 120.535 121.223 -0.005 0.000 2.046 174 L HA -0.225 4.117 4.340 0.003 0.000 0.208 174 L C 2.594 179.467 176.870 0.005 0.000 1.077 174 L CA 0.746 55.586 54.840 -0.000 0.000 0.747 174 L CB -0.504 41.558 42.059 0.005 0.000 0.896 174 L HN 0.243 nan 8.230 nan 0.000 0.432 175 L N 0.423 121.652 121.223 0.011 0.000 2.017 175 L HA -0.162 4.180 4.340 0.003 0.000 0.208 175 L C 2.640 179.511 176.870 0.002 0.000 1.073 175 L CA 2.039 56.886 54.840 0.012 0.000 0.745 175 L CB -0.679 41.393 42.059 0.021 0.000 0.894 175 L HN 0.146 nan 8.230 nan 0.000 0.432 176 A N -1.228 121.587 122.820 -0.008 0.000 1.933 176 A HA -0.217 4.105 4.320 0.003 0.000 0.218 176 A C 2.019 179.599 177.584 -0.007 0.000 1.175 176 A CA 1.707 53.737 52.037 -0.011 0.000 0.628 176 A CB -0.512 18.474 19.000 -0.023 0.000 0.814 176 A HN 0.693 nan 8.150 nan 0.000 0.444 177 Q N -1.196 118.600 119.800 -0.006 0.000 2.212 177 Q HA 0.336 4.677 4.340 0.003 0.000 0.213 177 Q C 0.747 176.746 176.000 -0.002 0.000 0.874 177 Q CA 0.154 55.954 55.803 -0.004 0.000 0.965 177 Q CB 0.112 28.847 28.738 -0.006 0.000 1.074 177 Q HN 0.777 nan 8.270 nan 0.000 0.473 178 G N 1.584 110.384 108.800 0.000 0.000 2.283 178 G HA2 -0.323 3.639 3.960 0.003 0.000 0.280 178 G HA3 -0.323 3.639 3.960 0.003 0.000 0.280 178 G C -0.121 174.781 174.900 0.003 0.000 1.029 178 G CA 0.750 45.851 45.100 0.003 0.000 0.840 178 G HN 0.270 nan 8.290 nan 0.000 0.505 179 K N 0.000 120.402 120.400 0.003 0.000 2.780 179 K HA 0.000 4.322 4.320 0.003 0.000 0.191 179 K CA 0.000 56.289 56.287 0.003 0.000 0.838 179 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 179 K HN 0.000 nan 8.250 nan 0.000 0.543