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 1f99_1_N DATA FIRST_RESID 1 DATA SEQUENCE MLDAFAKVVA QADARGEFLS NTQIDALLAI VSEGNKRLDV VNKITNNASA DATA SEQUENCE IVTNAARALF AEQPQLISPG GNAYTSRRMA ACLRDMEIVL RYVSYAMIAG DATA SEQUENCE DASVLDDRCL NGLRETYQAL GTPGASVAVA IQKMKDAALA LVNDTTGTPA DATA SEQUENCE GDCASLVAEI ATYFDRAAAA VA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 L N 3.849 125.080 121.223 0.012 0.000 2.436 2 L HA 0.574 4.914 4.340 0.000 0.000 0.268 2 L C -0.708 176.178 176.870 0.027 0.000 0.974 2 L CA -0.074 54.779 54.840 0.021 0.000 0.826 2 L CB 1.938 44.006 42.059 0.016 0.000 1.291 2 L HN 0.770 nan 8.230 nan 0.000 0.406 3 D N 2.006 122.437 120.400 0.052 0.000 2.539 3 D HA 0.477 5.117 4.640 0.000 0.000 0.276 3 D C 0.974 177.292 176.300 0.030 0.000 1.206 3 D CA -0.003 54.035 54.000 0.063 0.000 1.081 3 D CB 0.479 41.363 40.800 0.140 0.000 1.142 3 D HN 0.444 nan 8.370 nan 0.000 0.595 4 A N -0.881 121.910 122.820 -0.048 0.000 1.902 4 A HA -0.079 4.241 4.320 0.000 0.000 0.217 4 A C 2.046 179.492 177.584 -0.230 0.000 1.181 4 A CA 1.118 53.031 52.037 -0.207 0.000 0.623 4 A CB -1.104 17.645 19.000 -0.418 0.000 0.818 4 A HN 0.500 nan 8.150 nan 0.000 0.443 5 F N -0.084 119.875 119.950 0.015 0.000 2.206 5 F HA 0.061 4.588 4.527 -0.000 0.000 0.298 5 F C 2.680 178.484 175.800 0.007 0.000 1.090 5 F CA 0.882 58.889 58.000 0.012 0.000 1.323 5 F CB -0.383 38.622 39.000 0.009 0.000 1.028 5 F HN 0.236 nan 8.300 nan 0.000 0.492 6 A N -0.378 122.550 122.820 0.181 0.000 2.067 6 A HA -0.097 4.223 4.320 0.000 0.000 0.217 6 A C 2.214 179.830 177.584 0.053 0.000 1.156 6 A CA 0.943 53.038 52.037 0.097 0.000 0.683 6 A CB -0.532 18.512 19.000 0.073 0.000 0.808 6 A HN 0.292 nan 8.150 nan 0.000 0.455 7 K N -0.050 120.369 120.400 0.033 0.000 2.025 7 K HA -0.079 4.241 4.320 0.000 0.000 0.207 7 K C 1.804 178.411 176.600 0.011 0.000 1.049 7 K CA 1.555 57.849 56.287 0.012 0.000 0.933 7 K CB -0.213 32.284 32.500 -0.004 0.000 0.714 7 K HN 0.242 nan 8.250 nan 0.000 0.438 8 V N 0.831 120.752 119.914 0.012 0.000 2.295 8 V HA -0.232 3.888 4.120 0.000 0.000 0.246 8 V C 2.348 178.458 176.094 0.026 0.000 1.049 8 V CA 1.462 63.771 62.300 0.016 0.000 1.024 8 V CB -0.218 31.616 31.823 0.019 0.000 0.648 8 V HN 0.146 nan 8.190 nan 0.000 0.447 9 V N 0.233 120.171 119.914 0.040 0.000 2.287 9 V HA -0.309 3.811 4.120 0.000 0.000 0.248 9 V C 2.689 178.788 176.094 0.008 0.000 1.053 9 V CA 2.286 64.603 62.300 0.029 0.000 1.027 9 V CB -1.006 30.840 31.823 0.040 0.000 0.646 9 V HN 0.581 nan 8.190 nan 0.000 0.447 10 A N -0.458 122.368 122.820 0.010 0.000 1.930 10 A HA -0.261 4.059 4.320 0.000 0.000 0.217 10 A C 2.267 179.849 177.584 -0.002 0.000 1.175 10 A CA 1.858 53.896 52.037 0.001 0.000 0.627 10 A CB -0.534 18.469 19.000 0.005 0.000 0.815 10 A HN 0.630 nan 8.150 nan 0.000 0.443 11 Q N 0.181 119.982 119.800 0.002 0.000 2.079 11 Q HA -0.129 4.211 4.340 0.000 0.000 0.200 11 Q C 2.099 178.098 176.000 -0.002 0.000 0.974 11 Q CA 1.972 57.775 55.803 0.000 0.000 0.840 11 Q CB -0.495 28.245 28.738 0.003 0.000 0.898 11 Q HN 0.496 nan 8.270 nan 0.000 0.430 12 A N 1.176 123.996 122.820 -0.001 0.000 1.902 12 A HA -0.219 4.101 4.320 0.000 0.000 0.217 12 A C 1.804 179.371 177.584 -0.028 0.000 1.181 12 A CA 1.861 53.894 52.037 -0.007 0.000 0.623 12 A CB -0.914 18.084 19.000 -0.002 0.000 0.818 12 A HN 0.606 nan 8.150 nan 0.000 0.443 13 D N -0.305 120.073 120.400 -0.036 0.000 2.144 13 D HA -0.040 4.600 4.640 0.000 0.000 0.199 13 D C 1.979 178.257 176.300 -0.037 0.000 0.984 13 D CA 1.476 55.445 54.000 -0.051 0.000 0.834 13 D CB -0.165 40.608 40.800 -0.045 0.000 0.955 13 D HN 0.355 nan 8.370 nan 0.000 0.465 14 A N 0.100 122.906 122.820 -0.023 0.000 1.972 14 A HA -0.112 4.208 4.320 0.000 0.000 0.219 14 A C 2.092 179.667 177.584 -0.015 0.000 1.169 14 A CA 1.036 53.063 52.037 -0.017 0.000 0.635 14 A CB -0.353 18.641 19.000 -0.010 0.000 0.810 14 A HN 0.223 nan 8.150 nan 0.000 0.446 15 R N -1.201 119.291 120.500 -0.013 0.000 2.310 15 R HA 0.199 4.539 4.340 0.000 0.000 0.202 15 R C 1.198 177.490 176.300 -0.013 0.000 0.933 15 R CA 0.443 56.538 56.100 -0.007 0.000 1.054 15 R CB -0.146 30.155 30.300 0.002 0.000 0.985 15 R HN 0.615 nan 8.270 nan 0.000 0.489 16 G N 1.866 110.646 108.800 -0.033 0.000 2.225 16 G HA2 -0.318 3.642 3.960 0.000 0.000 0.267 16 G HA3 -0.318 3.642 3.960 0.000 0.000 0.267 16 G C -0.286 174.575 174.900 -0.065 0.000 1.024 16 G CA 0.332 45.399 45.100 -0.055 0.000 0.784 16 G HN 0.413 nan 8.290 nan 0.000 0.507 17 E N -1.113 119.056 120.200 -0.052 0.000 2.214 17 E HA 0.603 4.953 4.350 0.000 0.000 0.274 17 E C -0.012 176.566 176.600 -0.038 0.000 0.977 17 E CA -0.925 55.475 56.400 -0.000 0.000 0.827 17 E CB 0.869 30.594 29.700 0.041 0.000 1.130 17 E HN 0.181 nan 8.360 nan 0.000 0.394 18 F N 1.480 121.436 119.950 0.010 0.000 2.410 18 F HA 0.129 4.656 4.527 0.000 0.000 0.334 18 F C 0.459 176.267 175.800 0.014 0.000 1.134 18 F CA -0.730 57.277 58.000 0.012 0.000 1.227 18 F CB 0.368 39.375 39.000 0.011 0.000 1.194 18 F HN 0.212 nan 8.300 nan 0.000 0.571 19 L N 1.998 123.346 121.223 0.208 0.000 2.456 19 L HA 0.107 4.447 4.340 0.000 0.000 0.272 19 L C 0.502 177.444 176.870 0.120 0.000 1.189 19 L CA 0.300 55.218 54.840 0.130 0.000 0.846 19 L CB 0.440 42.563 42.059 0.107 0.000 1.111 19 L HN 0.720 nan 8.230 nan 0.000 0.475 20 S N 1.601 117.349 115.700 0.080 0.000 2.652 20 S HA 0.298 4.768 4.470 0.000 0.000 0.270 20 S C 0.910 175.537 174.600 0.045 0.000 1.243 20 S CA -0.774 57.460 58.200 0.056 0.000 0.999 20 S CB 0.730 63.956 63.200 0.043 0.000 0.973 20 S HN 0.585 nan 8.310 nan 0.000 0.544 21 N N 0.976 119.695 118.700 0.031 0.000 2.289 21 N HA -0.084 4.656 4.740 0.000 0.000 0.184 21 N C 1.500 177.027 175.510 0.027 0.000 1.016 21 N CA 1.437 54.503 53.050 0.027 0.000 0.872 21 N CB -0.787 37.710 38.487 0.016 0.000 0.973 21 N HN 0.692 nan 8.380 nan 0.000 0.433 22 T N 1.601 116.170 114.554 0.024 0.000 2.777 22 T HA -0.080 4.270 4.350 0.000 0.000 0.266 22 T C 1.946 176.661 174.700 0.025 0.000 1.040 22 T CA 0.952 63.065 62.100 0.021 0.000 1.141 22 T CB -0.042 68.835 68.868 0.016 0.000 0.868 22 T HN 0.310 nan 8.240 nan 0.000 0.444 23 Q N 0.096 119.914 119.800 0.030 0.000 2.135 23 Q HA -0.014 4.326 4.340 0.000 0.000 0.204 23 Q C 2.253 178.281 176.000 0.046 0.000 0.981 23 Q CA 1.188 57.011 55.803 0.033 0.000 0.856 23 Q CB -0.265 28.497 28.738 0.040 0.000 0.902 23 Q HN 0.515 nan 8.270 nan 0.000 0.425 24 I N 0.748 121.350 120.570 0.054 0.000 2.439 24 I HA -0.227 3.943 4.170 0.000 0.000 0.251 24 I C 1.352 177.505 176.117 0.060 0.000 1.139 24 I CA 0.757 62.097 61.300 0.067 0.000 1.438 24 I CB -0.094 37.943 38.000 0.061 0.000 1.085 24 I HN 0.136 nan 8.210 nan 0.000 0.427 25 D N 1.062 121.488 120.400 0.043 0.000 2.178 25 D HA -0.093 4.547 4.640 0.000 0.000 0.202 25 D C 2.226 178.547 176.300 0.035 0.000 0.974 25 D CA 1.267 55.289 54.000 0.036 0.000 0.841 25 D CB -0.007 40.808 40.800 0.025 0.000 0.953 25 D HN 0.321 nan 8.370 nan 0.000 0.478 26 A N 0.587 123.423 122.820 0.026 0.000 1.930 26 A HA -0.057 4.263 4.320 0.000 0.000 0.217 26 A C 2.330 179.920 177.584 0.010 0.000 1.175 26 A CA 0.666 52.709 52.037 0.010 0.000 0.627 26 A CB -0.542 18.454 19.000 -0.006 0.000 0.815 26 A HN 0.176 nan 8.150 nan 0.000 0.443 27 L N -0.860 120.389 121.223 0.044 0.000 2.109 27 L HA -0.078 4.262 4.340 0.000 0.000 0.207 27 L C 2.407 179.388 176.870 0.184 0.000 1.086 27 L CA 0.674 55.576 54.840 0.104 0.000 0.760 27 L CB -0.530 41.671 42.059 0.236 0.000 0.910 27 L HN 0.329 nan 8.230 nan 0.000 0.437 28 L N -0.043 121.259 121.223 0.130 0.000 2.189 28 L HA -0.233 4.107 4.340 0.000 0.000 0.214 28 L C 2.776 179.697 176.870 0.084 0.000 1.097 28 L CA 1.131 56.033 54.840 0.104 0.000 0.764 28 L CB -0.572 41.528 42.059 0.067 0.000 0.900 28 L HN 0.263 nan 8.230 nan 0.000 0.436 29 A N -0.068 122.790 122.820 0.062 0.000 1.929 29 A HA -0.104 4.216 4.320 0.000 0.000 0.216 29 A C 2.177 179.791 177.584 0.050 0.000 1.176 29 A CA 1.093 53.156 52.037 0.043 0.000 0.628 29 A CB -0.448 18.565 19.000 0.022 0.000 0.816 29 A HN 0.333 nan 8.150 nan 0.000 0.444 30 I N -0.480 120.122 120.570 0.054 0.000 2.142 30 I HA -0.210 3.960 4.170 0.000 0.000 0.240 30 I C 2.324 178.520 176.117 0.132 0.000 1.078 30 I CA 1.138 62.475 61.300 0.062 0.000 1.343 30 I CB -0.406 37.581 38.000 -0.022 0.000 1.046 30 I HN 0.128 nan 8.210 nan 0.000 0.405 31 V N 0.038 120.069 119.914 0.195 0.000 2.392 31 V HA -0.310 3.810 4.120 0.000 0.000 0.249 31 V C 2.585 178.734 176.094 0.092 0.000 1.059 31 V CA 2.083 64.480 62.300 0.162 0.000 1.051 31 V CB -0.540 31.370 31.823 0.144 0.000 0.658 31 V HN 0.379 nan 8.190 nan 0.000 0.455 32 S N -0.658 115.087 115.700 0.075 0.000 2.370 32 S HA -0.192 4.278 4.470 0.000 0.000 0.226 32 S C 1.747 176.375 174.600 0.047 0.000 1.033 32 S CA 1.452 59.683 58.200 0.051 0.000 1.011 32 S CB -0.205 63.020 63.200 0.041 0.000 0.852 32 S HN 0.597 nan 8.310 nan 0.000 0.457 33 E N 0.362 120.592 120.200 0.051 0.000 2.437 33 E HA 0.232 4.582 4.350 0.000 0.000 0.189 33 E C 1.571 178.202 176.600 0.052 0.000 1.054 33 E CA 0.067 56.494 56.400 0.044 0.000 0.874 33 E CB -0.424 29.299 29.700 0.038 0.000 1.011 33 E HN 0.444 nan 8.360 nan 0.000 0.474 34 G N 0.778 109.615 108.800 0.062 0.000 2.440 34 G HA2 -0.356 3.604 3.960 0.000 0.000 0.218 34 G HA3 -0.356 3.604 3.960 0.000 0.000 0.218 34 G C 1.424 176.354 174.900 0.050 0.000 1.154 34 G CA 0.924 46.064 45.100 0.066 0.000 0.767 34 G HN 0.329 nan 8.290 nan 0.000 0.552 35 N N 0.028 118.752 118.700 0.040 0.000 2.166 35 N HA -0.048 4.692 4.740 0.000 0.000 0.186 35 N C 2.174 177.704 175.510 0.033 0.000 1.019 35 N CA 0.917 53.986 53.050 0.032 0.000 0.856 35 N CB -0.074 38.428 38.487 0.026 0.000 0.993 35 N HN 0.286 nan 8.380 nan 0.000 0.426 36 K N 0.644 121.065 120.400 0.035 0.000 2.097 36 K HA -0.091 4.229 4.320 0.000 0.000 0.205 36 K C 2.079 178.704 176.600 0.042 0.000 1.050 36 K CA 0.685 56.993 56.287 0.035 0.000 0.938 36 K CB -0.032 32.488 32.500 0.033 0.000 0.718 36 K HN 0.137 nan 8.250 nan 0.000 0.442 37 R N 0.800 121.329 120.500 0.049 0.000 2.066 37 R HA -0.124 4.216 4.340 0.000 0.000 0.232 37 R C 2.116 178.448 176.300 0.054 0.000 1.131 37 R CA 1.017 57.152 56.100 0.058 0.000 0.955 37 R CB -0.153 30.188 30.300 0.068 0.000 0.851 37 R HN 0.013 nan 8.270 nan 0.000 0.432 38 L N 1.481 122.733 121.223 0.048 0.000 2.042 38 L HA -0.220 4.120 4.340 0.000 0.000 0.210 38 L C 1.879 178.771 176.870 0.037 0.000 1.076 38 L CA 1.838 56.702 54.840 0.040 0.000 0.749 38 L CB -0.725 41.355 42.059 0.034 0.000 0.893 38 L HN 0.220 nan 8.230 nan 0.000 0.432 39 D N -1.031 119.390 120.400 0.035 0.000 2.117 39 D HA -0.141 4.499 4.640 0.000 0.000 0.197 39 D C 2.368 178.691 176.300 0.038 0.000 0.987 39 D CA 1.237 55.257 54.000 0.033 0.000 0.829 39 D CB -0.034 40.783 40.800 0.029 0.000 0.961 39 D HN 0.132 nan 8.370 nan 0.000 0.460 40 V N 0.786 120.727 119.914 0.046 0.000 2.252 40 V HA -0.244 3.876 4.120 0.000 0.000 0.249 40 V C 2.707 178.835 176.094 0.057 0.000 1.056 40 V CA 1.258 63.591 62.300 0.056 0.000 1.022 40 V CB -0.548 31.315 31.823 0.067 0.000 0.641 40 V HN 0.058 nan 8.190 nan 0.000 0.445 41 V N 0.335 120.281 119.914 0.053 0.000 2.358 41 V HA -0.244 3.876 4.120 0.000 0.000 0.246 41 V C 2.325 178.442 176.094 0.039 0.000 1.047 41 V CA 2.344 64.672 62.300 0.047 0.000 1.035 41 V CB -0.947 30.904 31.823 0.047 0.000 0.658 41 V HN 0.632 nan 8.190 nan 0.000 0.452 42 N N 0.214 118.935 118.700 0.036 0.000 2.223 42 N HA -0.166 4.574 4.740 0.000 0.000 0.185 42 N C 1.748 177.275 175.510 0.030 0.000 1.016 42 N CA 1.366 54.433 53.050 0.030 0.000 0.863 42 N CB -0.149 38.354 38.487 0.026 0.000 0.983 42 N HN 0.438 nan 8.380 nan 0.000 0.429 43 K N -0.394 120.027 120.400 0.035 0.000 2.155 43 K HA 0.050 4.370 4.320 0.000 0.000 0.203 43 K C 1.808 178.432 176.600 0.039 0.000 1.052 43 K CA 0.788 57.095 56.287 0.034 0.000 0.948 43 K CB 0.060 32.582 32.500 0.037 0.000 0.728 43 K HN 0.245 nan 8.250 nan 0.000 0.448 44 I N 0.197 120.795 120.570 0.047 0.000 2.193 44 I HA -0.238 3.932 4.170 0.000 0.000 0.240 44 I C 2.127 178.262 176.117 0.031 0.000 1.084 44 I CA 1.143 62.474 61.300 0.051 0.000 1.365 44 I CB -0.393 37.644 38.000 0.062 0.000 1.064 44 I HN 0.091 nan 8.210 nan 0.000 0.410 45 T N 0.571 115.139 114.554 0.023 0.000 2.778 45 T HA -0.194 4.156 4.350 0.000 0.000 0.269 45 T C 1.456 176.166 174.700 0.017 0.000 1.050 45 T CA 1.723 63.833 62.100 0.016 0.000 1.137 45 T CB -0.500 68.381 68.868 0.022 0.000 0.860 45 T HN 0.406 nan 8.240 nan 0.000 0.468 46 N N 0.373 119.085 118.700 0.020 0.000 2.373 46 N HA 0.113 4.853 4.740 0.000 0.000 0.181 46 N C 0.903 176.423 175.510 0.017 0.000 1.082 46 N CA 0.152 53.212 53.050 0.017 0.000 0.885 46 N CB 0.337 38.834 38.487 0.017 0.000 0.977 46 N HN 0.255 nan 8.380 nan 0.000 0.462 47 N N -0.010 118.702 118.700 0.020 0.000 2.238 47 N HA 0.170 4.910 4.740 0.000 0.000 0.235 47 N C 0.655 176.177 175.510 0.021 0.000 1.209 47 N CA 0.014 53.075 53.050 0.019 0.000 0.879 47 N CB 0.899 39.399 38.487 0.021 0.000 1.136 47 N HN 0.098 nan 8.380 nan 0.000 0.517 48 A N 0.683 123.515 122.820 0.020 0.000 1.933 48 A HA -0.095 4.225 4.320 0.000 0.000 0.218 48 A C 2.331 179.927 177.584 0.019 0.000 1.175 48 A CA 1.550 53.599 52.037 0.020 0.000 0.628 48 A CB -0.256 18.749 19.000 0.010 0.000 0.814 48 A HN 0.166 nan 8.150 nan 0.000 0.444 49 S N -0.198 115.511 115.700 0.016 0.000 2.368 49 S HA 0.028 4.498 4.470 0.000 0.000 0.224 49 S C 2.309 176.919 174.600 0.017 0.000 1.029 49 S CA 1.037 59.247 58.200 0.017 0.000 0.988 49 S CB -0.423 62.787 63.200 0.016 0.000 0.838 49 S HN 0.789 nan 8.310 nan 0.000 0.462 50 A N 1.560 124.389 122.820 0.014 0.000 1.877 50 A HA -0.039 4.281 4.320 0.000 0.000 0.216 50 A C 2.067 179.656 177.584 0.007 0.000 1.186 50 A CA 1.191 53.234 52.037 0.011 0.000 0.620 50 A CB -0.725 18.280 19.000 0.009 0.000 0.822 50 A HN 0.465 nan 8.150 nan 0.000 0.443 51 I N -0.505 120.071 120.570 0.011 0.000 2.179 51 I HA -0.225 3.945 4.170 0.000 0.000 0.242 51 I C 2.379 178.498 176.117 0.003 0.000 1.088 51 I CA 1.251 62.555 61.300 0.007 0.000 1.357 51 I CB -0.353 37.663 38.000 0.026 0.000 1.051 51 I HN 0.161 nan 8.210 nan 0.000 0.409 52 V N 0.357 120.279 119.914 0.015 0.000 2.261 52 V HA -0.278 3.842 4.120 0.000 0.000 0.246 52 V C 2.497 178.594 176.094 0.005 0.000 1.047 52 V CA 2.554 64.861 62.300 0.013 0.000 1.015 52 V CB -0.995 30.843 31.823 0.026 0.000 0.642 52 V HN 0.466 nan 8.190 nan 0.000 0.446 53 T N 0.121 114.684 114.554 0.016 0.000 2.777 53 T HA -0.179 4.171 4.350 0.000 0.000 0.266 53 T C 1.689 176.395 174.700 0.010 0.000 1.040 53 T CA 1.987 64.102 62.100 0.025 0.000 1.141 53 T CB -0.488 68.399 68.868 0.030 0.000 0.868 53 T HN 0.584 nan 8.240 nan 0.000 0.444 54 N N 1.087 119.785 118.700 -0.003 0.000 2.244 54 N HA 0.052 4.792 4.740 0.000 0.000 0.183 54 N C 2.079 177.564 175.510 -0.042 0.000 1.016 54 N CA 0.816 53.857 53.050 -0.014 0.000 0.866 54 N CB -0.136 38.343 38.487 -0.014 0.000 0.980 54 N HN 0.348 nan 8.380 nan 0.000 0.430 55 A N 0.831 123.618 122.820 -0.056 0.000 1.968 55 A HA 0.166 4.486 4.320 0.000 0.000 0.217 55 A C 2.249 179.741 177.584 -0.153 0.000 1.169 55 A CA 1.259 53.240 52.037 -0.093 0.000 0.638 55 A CB -0.524 18.426 19.000 -0.083 0.000 0.812 55 A HN 0.318 nan 8.150 nan 0.000 0.446 56 A N 0.115 122.847 122.820 -0.147 0.000 1.873 56 A HA -0.120 4.200 4.320 0.000 0.000 0.215 56 A C 2.204 179.611 177.584 -0.296 0.000 1.186 56 A CA 1.665 53.530 52.037 -0.287 0.000 0.616 56 A CB -0.482 18.476 19.000 -0.069 0.000 0.823 56 A HN 0.525 nan 8.150 nan 0.000 0.442 57 R N -0.243 120.230 120.500 -0.046 0.000 2.091 57 R HA -0.123 4.217 4.340 0.000 0.000 0.238 57 R C 2.203 178.492 176.300 -0.018 0.000 1.136 57 R CA 1.632 57.761 56.100 0.049 0.000 0.959 57 R CB -0.430 29.901 30.300 0.053 0.000 0.856 57 R HN 0.428 nan 8.270 nan 0.000 0.437 58 A N 1.020 123.796 122.820 -0.074 0.000 1.933 58 A HA -0.131 4.189 4.320 0.000 0.000 0.218 58 A C 2.160 179.674 177.584 -0.117 0.000 1.175 58 A CA 1.144 53.136 52.037 -0.075 0.000 0.628 58 A CB -0.582 18.372 19.000 -0.078 0.000 0.814 58 A HN 0.453 nan 8.150 nan 0.000 0.444 59 L N -1.507 119.568 121.223 -0.246 0.000 2.027 59 L HA -0.125 4.215 4.340 0.000 0.000 0.206 59 L C 2.192 178.927 176.870 -0.225 0.000 1.074 59 L CA 1.845 56.498 54.840 -0.312 0.000 0.745 59 L CB -0.392 41.336 42.059 -0.553 0.000 0.898 59 L HN 0.419 nan 8.230 nan 0.000 0.433 60 F N 0.034 119.981 119.950 -0.005 0.000 2.407 60 F HA -0.002 4.525 4.527 0.000 0.000 0.299 60 F C 2.541 178.341 175.800 -0.001 0.000 1.097 60 F CA 0.646 58.646 58.000 -0.000 0.000 1.422 60 F CB -1.144 37.860 39.000 0.006 0.000 1.067 60 F HN 0.102 nan 8.300 nan 0.000 0.539 61 A N -0.221 122.674 122.820 0.126 0.000 1.968 61 A HA -0.115 4.205 4.320 0.000 0.000 0.217 61 A C 2.161 179.772 177.584 0.045 0.000 1.169 61 A CA 1.307 53.388 52.037 0.073 0.000 0.638 61 A CB -0.510 18.514 19.000 0.040 0.000 0.812 61 A HN 0.370 nan 8.150 nan 0.000 0.446 62 E N -0.647 119.567 120.200 0.023 0.000 2.112 62 E HA -0.044 4.306 4.350 0.000 0.000 0.190 62 E C 0.418 177.032 176.600 0.024 0.000 0.979 62 E CA 0.616 57.021 56.400 0.008 0.000 0.814 62 E CB 0.079 29.767 29.700 -0.019 0.000 0.762 62 E HN 0.611 nan 8.360 nan 0.000 0.460 63 Q N 0.541 120.371 119.800 0.050 0.000 2.965 63 Q HA 0.130 4.470 4.340 0.000 0.000 0.288 63 Q C -2.101 173.967 176.000 0.112 0.000 0.974 63 Q CA -1.331 54.511 55.803 0.065 0.000 0.849 63 Q CB 1.365 30.135 28.738 0.053 0.000 1.280 63 Q HN 0.132 nan 8.270 nan 0.000 0.441 64 P HA -0.185 nan 4.420 nan 0.000 0.230 64 P C 0.471 177.800 177.300 0.048 0.000 1.158 64 P CA 0.919 64.066 63.100 0.079 0.000 0.769 64 P CB 0.481 32.210 31.700 0.049 0.000 0.807 65 Q N -0.877 118.949 119.800 0.043 0.000 2.291 65 Q HA -0.083 4.257 4.340 0.000 0.000 0.205 65 Q C 1.908 177.925 176.000 0.029 0.000 0.970 65 Q CA 0.879 56.694 55.803 0.021 0.000 0.876 65 Q CB -1.122 27.626 28.738 0.018 0.000 0.935 65 Q HN 0.144 nan 8.270 nan 0.000 0.455 66 L N 0.726 121.992 121.223 0.072 0.000 2.141 66 L HA -0.019 4.321 4.340 0.000 0.000 0.209 66 L C 1.957 178.838 176.870 0.019 0.000 1.094 66 L CA 1.449 56.344 54.840 0.091 0.000 0.763 66 L CB -0.424 41.777 42.059 0.236 0.000 0.908 66 L HN 0.494 nan 8.230 nan 0.000 0.437 67 I N -5.437 115.113 120.570 -0.034 0.000 3.968 67 I HA 0.167 4.337 4.170 0.000 0.000 0.328 67 I C 0.988 177.096 176.117 -0.014 0.000 1.290 67 I CA -0.179 61.077 61.300 -0.073 0.000 1.163 67 I CB -0.208 37.671 38.000 -0.201 0.000 1.024 67 I HN -0.122 nan 8.210 nan 0.000 0.413 68 S N 2.689 118.357 115.700 -0.055 0.000 2.573 68 S HA 0.197 4.667 4.470 0.000 0.000 0.277 68 S C -2.144 172.260 174.600 -0.327 0.000 1.346 68 S CA -0.491 57.626 58.200 -0.138 0.000 1.034 68 S CB 0.046 63.183 63.200 -0.104 0.000 0.879 68 S HN 0.104 nan 8.310 nan 0.000 0.528 69 P HA 0.062 nan 4.420 nan 0.000 0.261 69 P C 0.920 177.905 177.300 -0.526 0.000 1.173 69 P CA 1.396 63.819 63.100 -1.129 0.000 0.760 69 P CB 0.036 31.304 31.700 -0.720 0.000 0.783 70 G N 2.105 110.709 108.800 -0.327 0.000 2.253 70 G HA2 -0.195 3.765 3.960 0.000 0.000 0.251 70 G HA3 -0.195 3.765 3.960 0.000 0.000 0.251 70 G C 0.693 175.603 174.900 0.017 0.000 0.998 70 G CA -0.122 44.950 45.100 -0.046 0.000 0.621 70 G HN 0.890 nan 8.290 nan 0.000 0.524 71 G N -0.245 108.561 108.800 0.010 0.000 2.594 71 G HA2 0.369 4.329 3.960 0.000 0.000 0.243 71 G HA3 0.369 4.329 3.960 0.000 0.000 0.243 71 G C 0.675 175.630 174.900 0.093 0.000 1.229 71 G CA 0.610 45.738 45.100 0.046 0.000 0.843 71 G HN 0.413 nan 8.290 nan 0.000 0.578 72 N N 0.181 118.923 118.700 0.070 0.000 2.453 72 N HA -0.004 4.736 4.740 0.000 0.000 0.183 72 N C 1.887 177.438 175.510 0.068 0.000 1.041 72 N CA 1.247 54.339 53.050 0.069 0.000 0.900 72 N CB 0.071 38.590 38.487 0.054 0.000 0.961 72 N HN 0.460 nan 8.380 nan 0.000 0.443 73 A N -1.280 121.577 122.820 0.061 0.000 2.430 73 A HA 0.133 4.453 4.320 0.000 0.000 0.243 73 A C -0.008 177.551 177.584 -0.042 0.000 1.254 73 A CA -0.489 51.550 52.037 0.003 0.000 0.914 73 A CB -0.431 18.541 19.000 -0.046 0.000 0.998 73 A HN 0.409 nan 8.150 nan 0.000 0.515 74 Y N 2.186 122.433 120.300 -0.088 0.000 2.326 74 Y HA 0.400 4.950 4.550 0.000 0.000 0.333 74 Y C 0.836 176.702 175.900 -0.057 0.000 1.240 74 Y CA 0.697 58.745 58.100 -0.087 0.000 1.365 74 Y CB 0.381 38.803 38.460 -0.062 0.000 1.289 74 Y HN 0.814 nan 8.280 nan 0.000 0.548 75 T N 0.695 114.632 114.554 -1.028 0.000 0.541 75 T HA -0.191 4.159 4.350 0.000 0.000 0.774 75 T C 0.462 174.966 174.700 -0.327 0.000 0.992 75 T CA 0.139 61.815 62.100 -0.707 0.000 4.077 75 T CB -1.701 66.886 68.868 -0.468 0.000 2.303 75 T HN 0.811 nan 8.240 nan 0.000 0.398 76 S N 0.826 116.391 115.700 -0.226 0.000 2.383 76 S HA -0.081 4.389 4.470 0.000 0.000 0.227 76 S C 2.002 176.548 174.600 -0.090 0.000 1.026 76 S CA 1.317 59.438 58.200 -0.131 0.000 0.981 76 S CB -0.371 62.772 63.200 -0.095 0.000 0.818 76 S HN 0.762 nan 8.310 nan 0.000 0.472 77 R N 1.173 121.621 120.500 -0.087 0.000 2.073 77 R HA 0.004 4.344 4.340 0.000 0.000 0.234 77 R C 2.475 178.757 176.300 -0.031 0.000 1.134 77 R CA 1.200 57.272 56.100 -0.047 0.000 0.952 77 R CB -0.049 30.225 30.300 -0.043 0.000 0.850 77 R HN 0.282 nan 8.270 nan 0.000 0.433 78 R N -0.462 120.010 120.500 -0.047 0.000 2.090 78 R HA -0.092 4.248 4.340 0.000 0.000 0.228 78 R C 2.225 178.522 176.300 -0.004 0.000 1.110 78 R CA 1.281 57.373 56.100 -0.014 0.000 0.973 78 R CB -0.288 30.002 30.300 -0.016 0.000 0.869 78 R HN 0.204 nan 8.270 nan 0.000 0.440 79 M N 0.988 120.562 119.600 -0.044 0.000 2.117 79 M HA -0.058 4.422 4.480 0.000 0.000 0.262 79 M C 2.053 178.369 176.300 0.028 0.000 1.065 79 M CA 1.661 56.946 55.300 -0.026 0.000 1.114 79 M CB -0.347 32.199 32.600 -0.091 0.000 1.361 79 M HN 0.095 nan 8.290 nan 0.000 0.408 80 A N -0.443 122.382 122.820 0.009 0.000 1.930 80 A HA 0.153 4.473 4.320 0.000 0.000 0.217 80 A C 2.348 179.958 177.584 0.044 0.000 1.175 80 A CA 1.758 53.810 52.037 0.025 0.000 0.627 80 A CB -1.303 17.702 19.000 0.008 0.000 0.815 80 A HN 0.635 nan 8.150 nan 0.000 0.443 81 A N -1.140 121.707 122.820 0.046 0.000 1.930 81 A HA -0.159 4.161 4.320 0.000 0.000 0.217 81 A C 2.358 179.997 177.584 0.093 0.000 1.175 81 A CA 1.547 53.624 52.037 0.066 0.000 0.627 81 A CB -1.317 17.723 19.000 0.067 0.000 0.815 81 A HN 0.752 nan 8.150 nan 0.000 0.443 82 C N -0.354 119.007 119.300 0.101 0.000 2.462 82 C HA -0.031 4.429 4.460 0.000 0.000 0.278 82 C C 2.615 177.675 174.990 0.116 0.000 1.253 82 C CA 1.205 60.297 59.018 0.124 0.000 1.713 82 C CB -1.556 26.288 27.740 0.175 0.000 2.049 82 C HN 0.585 nan 8.230 nan 0.000 0.477 83 L N 0.870 122.163 121.223 0.117 0.000 2.079 83 L HA -0.150 4.190 4.340 0.000 0.000 0.210 83 L C 3.018 179.932 176.870 0.073 0.000 1.081 83 L CA 1.994 56.891 54.840 0.094 0.000 0.752 83 L CB -0.916 41.197 42.059 0.090 0.000 0.896 83 L HN 0.440 nan 8.230 nan 0.000 0.433 84 R N 0.461 121.004 120.500 0.071 0.000 2.083 84 R HA -0.197 4.143 4.340 0.000 0.000 0.237 84 R C 1.780 178.129 176.300 0.081 0.000 1.137 84 R CA 2.154 58.294 56.100 0.066 0.000 0.951 84 R CB -0.282 30.055 30.300 0.062 0.000 0.851 84 R HN 0.322 nan 8.270 nan 0.000 0.434 85 D N 0.484 120.946 120.400 0.103 0.000 2.117 85 D HA -0.176 4.464 4.640 0.000 0.000 0.197 85 D C 2.006 178.375 176.300 0.114 0.000 0.987 85 D CA 1.453 55.530 54.000 0.129 0.000 0.829 85 D CB -0.215 40.699 40.800 0.190 0.000 0.961 85 D HN 0.329 nan 8.370 nan 0.000 0.460 86 M N 0.158 119.812 119.600 0.089 0.000 2.159 86 M HA -0.146 4.334 4.480 0.000 0.000 0.263 86 M C 2.148 178.489 176.300 0.069 0.000 1.063 86 M CA 1.190 56.534 55.300 0.072 0.000 1.110 86 M CB -0.110 32.517 32.600 0.044 0.000 1.374 86 M HN 0.011 nan 8.290 nan 0.000 0.411 87 E N 0.865 121.099 120.200 0.057 0.000 2.107 87 E HA -0.128 4.222 4.350 0.000 0.000 0.191 87 E C 1.870 178.482 176.600 0.021 0.000 0.982 87 E CA 0.779 57.199 56.400 0.033 0.000 0.809 87 E CB 0.050 29.767 29.700 0.027 0.000 0.756 87 E HN 0.488 nan 8.360 nan 0.000 0.459 88 I N 0.420 121.029 120.570 0.064 0.000 2.208 88 I HA -0.271 3.899 4.170 0.000 0.000 0.245 88 I C 2.343 178.557 176.117 0.162 0.000 1.097 88 I CA 0.723 62.094 61.300 0.119 0.000 1.363 88 I CB -0.172 37.930 38.000 0.170 0.000 1.051 88 I HN 0.055 nan 8.210 nan 0.000 0.413 89 V N 0.564 120.550 119.914 0.120 0.000 2.307 89 V HA -0.260 3.860 4.120 0.000 0.000 0.245 89 V C 2.359 178.462 176.094 0.014 0.000 1.045 89 V CA 1.631 63.991 62.300 0.100 0.000 1.024 89 V CB -0.422 31.467 31.823 0.111 0.000 0.651 89 V HN 0.346 nan 8.190 nan 0.000 0.449 90 L N -0.130 121.100 121.223 0.011 0.000 2.131 90 L HA -0.121 4.219 4.340 0.000 0.000 0.210 90 L C 2.499 179.253 176.870 -0.193 0.000 1.092 90 L CA 1.822 56.642 54.840 -0.032 0.000 0.759 90 L CB -0.617 41.469 42.059 0.046 0.000 0.903 90 L HN 0.174 nan 8.230 nan 0.000 0.435 91 R N -1.925 118.404 120.500 -0.285 0.000 2.070 91 R HA -0.194 4.146 4.340 0.000 0.000 0.232 91 R C 2.250 177.915 176.300 -1.058 0.000 1.138 91 R CA 2.133 57.840 56.100 -0.656 0.000 0.936 91 R CB -0.646 29.230 30.300 -0.707 0.000 0.839 91 R HN 0.326 nan 8.270 nan 0.000 0.429 92 Y N -0.022 119.898 120.300 -0.635 0.000 2.333 92 Y HA -0.188 4.362 4.550 -0.000 0.000 0.290 92 Y C 2.237 177.912 175.900 -0.375 0.000 1.144 92 Y CA 0.923 58.738 58.100 -0.475 0.000 1.228 92 Y CB -0.219 38.119 38.460 -0.203 0.000 0.985 92 Y HN -0.110 nan 8.280 nan 0.000 0.542 93 V N -0.573 119.178 119.914 -0.271 0.000 2.453 93 V HA -0.258 3.862 4.120 0.000 0.000 0.247 93 V C 2.356 178.258 176.094 -0.320 0.000 1.048 93 V CA 1.925 64.002 62.300 -0.371 0.000 1.049 93 V CB -0.880 30.524 31.823 -0.698 0.000 0.672 93 V HN 0.564 nan 8.190 nan 0.000 0.457 94 S N -0.588 114.935 115.700 -0.294 0.000 2.383 94 S HA -0.206 4.264 4.470 0.000 0.000 0.227 94 S C 2.025 176.598 174.600 -0.045 0.000 1.026 94 S CA 1.297 59.404 58.200 -0.156 0.000 0.981 94 S CB -0.624 62.493 63.200 -0.137 0.000 0.818 94 S HN 0.524 nan 8.310 nan 0.000 0.472 95 Y N 2.394 122.598 120.300 -0.161 0.000 2.145 95 Y HA 0.194 4.744 4.550 -0.000 0.000 0.286 95 Y C 3.082 178.879 175.900 -0.172 0.000 1.145 95 Y CA -0.094 57.919 58.100 -0.144 0.000 1.148 95 Y CB -1.531 36.845 38.460 -0.140 0.000 0.981 95 Y HN 0.406 nan 8.280 nan 0.000 0.507 96 A N -0.581 122.162 122.820 -0.129 0.000 1.972 96 A HA -0.212 4.108 4.320 0.000 0.000 0.219 96 A C 2.302 179.596 177.584 -0.483 0.000 1.169 96 A CA 1.815 53.590 52.037 -0.438 0.000 0.635 96 A CB -0.709 17.764 19.000 -0.878 0.000 0.810 96 A HN 0.389 nan 8.150 nan 0.000 0.446 97 M N -0.508 118.928 119.600 -0.272 0.000 2.156 97 M HA 0.026 4.506 4.480 0.000 0.000 0.264 97 M C 1.689 178.015 176.300 0.044 0.000 1.067 97 M CA 1.324 56.634 55.300 0.017 0.000 1.131 97 M CB -0.307 32.334 32.600 0.069 0.000 1.368 97 M HN 0.298 nan 8.290 nan 0.000 0.416 98 I N 0.114 120.701 120.570 0.028 0.000 2.315 98 I HA -0.174 3.996 4.170 0.000 0.000 0.248 98 I C 2.226 178.375 176.117 0.054 0.000 1.117 98 I CA 1.543 62.873 61.300 0.050 0.000 1.404 98 I CB -1.451 36.578 38.000 0.049 0.000 1.071 98 I HN 0.336 nan 8.210 nan 0.000 0.419 99 A N -0.109 122.724 122.820 0.021 0.000 2.066 99 A HA 0.114 4.434 4.320 0.000 0.000 0.218 99 A C 1.901 179.503 177.584 0.031 0.000 1.157 99 A CA 1.091 53.145 52.037 0.027 0.000 0.670 99 A CB -0.789 18.206 19.000 -0.010 0.000 0.804 99 A HN 0.555 nan 8.150 nan 0.000 0.453 100 G N -0.884 107.941 108.800 0.041 0.000 2.249 100 G HA2 -0.184 3.776 3.960 0.000 0.000 0.273 100 G HA3 -0.184 3.776 3.960 0.000 0.000 0.273 100 G C -0.214 174.747 174.900 0.101 0.000 1.036 100 G CA 0.824 45.978 45.100 0.090 0.000 0.824 100 G HN 0.901 nan 8.290 nan 0.000 0.504 101 D N -2.397 118.041 120.400 0.063 0.000 2.769 101 D HA 0.631 5.271 4.640 0.000 0.000 0.219 101 D C 0.632 176.915 176.300 -0.028 0.000 1.245 101 D CA 0.430 54.470 54.000 0.067 0.000 0.801 101 D CB 0.423 41.234 40.800 0.019 0.000 1.598 101 D HN 0.562 nan 8.370 nan 0.000 0.485 102 A N 1.609 124.472 122.820 0.071 0.000 2.238 102 A HA 0.090 4.410 4.320 0.000 0.000 0.208 102 A C 1.831 179.409 177.584 -0.010 0.000 1.177 102 A CA 1.122 53.163 52.037 0.008 0.000 0.804 102 A CB -0.587 18.509 19.000 0.159 0.000 0.823 102 A HN 0.555 nan 8.150 nan 0.000 0.482 103 S N 0.063 115.762 115.700 -0.001 0.000 2.383 103 S HA -0.169 4.301 4.470 0.000 0.000 0.229 103 S C 1.704 176.304 174.600 0.001 0.000 1.030 103 S CA 1.506 59.707 58.200 0.001 0.000 1.002 103 S CB -1.109 62.094 63.200 0.006 0.000 0.829 103 S HN 0.353 nan 8.310 nan 0.000 0.467 104 V N 1.881 121.804 119.914 0.016 0.000 2.287 104 V HA -0.138 3.982 4.120 0.000 0.000 0.248 104 V C 2.503 178.634 176.094 0.062 0.000 1.053 104 V CA 1.740 64.089 62.300 0.081 0.000 1.027 104 V CB -1.234 30.684 31.823 0.159 0.000 0.646 104 V HN 0.436 nan 8.190 nan 0.000 0.447 105 L N 1.086 122.319 121.223 0.018 0.000 1.976 105 L HA -0.170 4.170 4.340 0.000 0.000 0.209 105 L C 2.243 179.050 176.870 -0.106 0.000 1.071 105 L CA 2.249 57.059 54.840 -0.051 0.000 0.746 105 L CB -1.079 40.947 42.059 -0.055 0.000 0.890 105 L HN 0.335 nan 8.230 nan 0.000 0.432 106 D N -0.481 119.886 120.400 -0.056 0.000 2.104 106 D HA -0.194 4.446 4.640 0.000 0.000 0.194 106 D C 1.843 178.096 176.300 -0.078 0.000 0.994 106 D CA 1.831 55.800 54.000 -0.053 0.000 0.830 106 D CB -0.376 40.410 40.800 -0.022 0.000 0.959 106 D HN 0.459 nan 8.370 nan 0.000 0.452 107 D N -0.363 119.995 120.400 -0.070 0.000 2.123 107 D HA 0.006 4.646 4.640 0.000 0.000 0.200 107 D C 2.223 178.459 176.300 -0.106 0.000 0.976 107 D CA 0.812 54.772 54.000 -0.067 0.000 0.831 107 D CB 0.211 40.990 40.800 -0.034 0.000 0.974 107 D HN 0.035 nan 8.370 nan 0.000 0.469 108 R N -0.733 119.664 120.500 -0.172 0.000 2.074 108 R HA 0.147 4.487 4.340 0.000 0.000 0.218 108 R C 2.136 178.187 176.300 -0.415 0.000 1.137 108 R CA 0.493 56.443 56.100 -0.251 0.000 0.998 108 R CB -0.506 29.655 30.300 -0.231 0.000 0.895 108 R HN 0.222 nan 8.270 nan 0.000 0.442 109 C N 0.183 119.093 119.300 -0.649 0.000 2.576 109 C HA 0.115 4.575 4.460 0.000 0.000 0.281 109 C C 2.179 177.007 174.990 -0.271 0.000 1.292 109 C CA 0.379 59.048 59.018 -0.581 0.000 1.697 109 C CB -0.680 26.628 27.740 -0.720 0.000 2.109 109 C HN 0.344 nan 8.230 nan 0.000 0.497 110 L N 1.844 122.946 121.223 -0.203 0.000 2.217 110 L HA 0.128 4.468 4.340 0.000 0.000 0.211 110 L C 1.089 177.903 176.870 -0.094 0.000 1.107 110 L CA 1.008 55.781 54.840 -0.110 0.000 0.783 110 L CB -1.298 40.719 42.059 -0.069 0.000 0.919 110 L HN 0.406 nan 8.230 nan 0.000 0.442 111 N N 1.268 119.906 118.700 -0.103 0.000 2.411 111 N HA 0.090 4.830 4.740 0.000 0.000 0.282 111 N C 1.135 176.595 175.510 -0.083 0.000 1.322 111 N CA 1.067 54.070 53.050 -0.079 0.000 0.943 111 N CB -0.174 38.267 38.487 -0.076 0.000 1.266 111 N HN 0.384 nan 8.380 nan 0.000 0.486 112 G N 3.145 111.904 108.800 -0.068 0.000 2.136 112 G HA2 -0.256 3.704 3.960 0.000 0.000 0.242 112 G HA3 -0.256 3.704 3.960 0.000 0.000 0.242 112 G C 0.981 175.815 174.900 -0.111 0.000 0.989 112 G CA 0.299 45.356 45.100 -0.072 0.000 0.682 112 G HN 0.565 nan 8.290 nan 0.000 0.522 113 L N -0.964 120.184 121.223 -0.126 0.000 2.093 113 L HA 0.007 4.347 4.340 0.000 0.000 0.208 113 L C 2.995 179.765 176.870 -0.166 0.000 1.085 113 L CA 1.994 56.697 54.840 -0.228 0.000 0.755 113 L CB -0.280 41.683 42.059 -0.159 0.000 0.904 113 L HN 0.443 nan 8.230 nan 0.000 0.435 114 R N -0.175 120.314 120.500 -0.018 0.000 2.070 114 R HA -0.215 4.125 4.340 0.000 0.000 0.233 114 R C 2.330 178.644 176.300 0.024 0.000 1.137 114 R CA 1.509 57.642 56.100 0.055 0.000 0.945 114 R CB -0.136 30.190 30.300 0.044 0.000 0.845 114 R HN 0.167 nan 8.270 nan 0.000 0.430 115 E N -0.181 120.009 120.200 -0.016 0.000 2.097 115 E HA -0.180 4.170 4.350 0.000 0.000 0.196 115 E C 1.728 178.308 176.600 -0.034 0.000 1.000 115 E CA 1.943 58.332 56.400 -0.019 0.000 0.804 115 E CB -0.159 29.522 29.700 -0.031 0.000 0.740 115 E HN 0.347 nan 8.360 nan 0.000 0.454 116 T N -0.230 114.264 114.554 -0.100 0.000 2.732 116 T HA -0.101 4.249 4.350 0.000 0.000 0.261 116 T C 1.840 176.500 174.700 -0.067 0.000 1.040 116 T CA 1.287 63.306 62.100 -0.135 0.000 1.145 116 T CB -0.546 68.161 68.868 -0.268 0.000 0.866 116 T HN 0.313 nan 8.240 nan 0.000 0.427 117 Y N 1.560 121.865 120.300 0.010 0.000 2.181 117 Y HA -0.188 4.362 4.550 -0.000 0.000 0.288 117 Y C 3.006 178.915 175.900 0.015 0.000 1.146 117 Y CA 0.828 58.937 58.100 0.015 0.000 1.164 117 Y CB -0.198 38.272 38.460 0.016 0.000 0.982 117 Y HN 0.265 nan 8.280 nan 0.000 0.515 118 Q N -0.070 119.829 119.800 0.165 0.000 2.030 118 Q HA -0.253 4.087 4.340 0.000 0.000 0.204 118 Q C 2.618 178.660 176.000 0.069 0.000 0.986 118 Q CA 1.571 57.431 55.803 0.095 0.000 0.843 118 Q CB -0.369 28.405 28.738 0.061 0.000 0.904 118 Q HN 0.538 nan 8.270 nan 0.000 0.420 119 A N 0.551 123.402 122.820 0.051 0.000 1.933 119 A HA -0.136 4.184 4.320 0.000 0.000 0.218 119 A C 1.962 179.575 177.584 0.047 0.000 1.175 119 A CA 1.134 53.193 52.037 0.036 0.000 0.628 119 A CB -0.525 18.485 19.000 0.016 0.000 0.814 119 A HN 0.308 nan 8.150 nan 0.000 0.444 120 L N -1.667 119.599 121.223 0.071 0.000 2.418 120 L HA 0.173 4.513 4.340 0.000 0.000 0.218 120 L C 1.774 178.693 176.870 0.081 0.000 1.125 120 L CA 0.606 55.494 54.840 0.080 0.000 0.835 120 L CB -0.270 41.858 42.059 0.115 0.000 0.953 120 L HN 0.583 nan 8.230 nan 0.000 0.454 121 G N -0.194 108.657 108.800 0.084 0.000 2.157 121 G HA2 -0.241 3.719 3.960 0.000 0.000 0.239 121 G HA3 -0.241 3.719 3.960 0.000 0.000 0.239 121 G C 0.308 175.248 174.900 0.066 0.000 0.982 121 G CA 0.164 45.304 45.100 0.066 0.000 0.650 121 G HN 0.256 nan 8.290 nan 0.000 0.527 122 T N 2.720 117.331 114.554 0.095 0.000 2.870 122 T HA 0.451 4.801 4.350 0.000 0.000 0.300 122 T C -2.126 172.559 174.700 -0.026 0.000 0.989 122 T CA -0.338 61.779 62.100 0.028 0.000 1.139 122 T CB 1.396 70.282 68.868 0.029 0.000 0.920 122 T HN 0.094 nan 8.240 nan 0.000 0.537 123 P HA 0.170 nan 4.420 nan 0.000 0.268 123 P C 1.165 178.396 177.300 -0.115 0.000 1.282 123 P CA -0.123 62.945 63.100 -0.054 0.000 0.880 123 P CB 0.161 31.841 31.700 -0.032 0.000 0.971 124 G N 3.562 112.320 108.800 -0.070 0.000 2.475 124 G HA2 -0.315 3.645 3.960 0.000 0.000 0.220 124 G HA3 -0.315 3.645 3.960 0.000 0.000 0.220 124 G C 1.473 176.342 174.900 -0.052 0.000 1.125 124 G CA 0.820 45.886 45.100 -0.057 0.000 0.755 124 G HN 0.486 nan 8.290 nan 0.000 0.565 125 A N 0.838 123.638 122.820 -0.034 0.000 1.877 125 A HA -0.011 4.309 4.320 0.000 0.000 0.216 125 A C 2.727 180.283 177.584 -0.047 0.000 1.186 125 A CA 2.325 54.345 52.037 -0.028 0.000 0.620 125 A CB -0.686 18.304 19.000 -0.017 0.000 0.822 125 A HN 0.323 nan 8.150 nan 0.000 0.443 126 S N -0.409 115.254 115.700 -0.062 0.000 2.383 126 S HA -0.108 4.362 4.470 0.000 0.000 0.227 126 S C 1.864 176.402 174.600 -0.103 0.000 1.026 126 S CA 1.317 59.474 58.200 -0.071 0.000 0.981 126 S CB -0.455 62.713 63.200 -0.053 0.000 0.818 126 S HN 0.341 nan 8.310 nan 0.000 0.472 127 V N 2.198 122.022 119.914 -0.149 0.000 2.343 127 V HA -0.217 3.903 4.120 0.000 0.000 0.247 127 V C 2.675 178.727 176.094 -0.071 0.000 1.051 127 V CA 1.688 63.893 62.300 -0.158 0.000 1.036 127 V CB -1.276 30.372 31.823 -0.292 0.000 0.654 127 V HN 0.547 nan 8.190 nan 0.000 0.451 128 A N -0.209 122.583 122.820 -0.046 0.000 1.933 128 A HA -0.157 4.163 4.320 0.000 0.000 0.218 128 A C 2.389 179.956 177.584 -0.028 0.000 1.175 128 A CA 2.047 54.076 52.037 -0.013 0.000 0.628 128 A CB -0.643 18.354 19.000 -0.005 0.000 0.814 128 A HN 0.354 nan 8.150 nan 0.000 0.444 129 V N -0.218 119.666 119.914 -0.050 0.000 2.343 129 V HA -0.236 3.884 4.120 0.000 0.000 0.247 129 V C 3.040 179.085 176.094 -0.082 0.000 1.051 129 V CA 1.838 64.100 62.300 -0.064 0.000 1.036 129 V CB -1.214 30.567 31.823 -0.070 0.000 0.654 129 V HN 0.617 nan 8.190 nan 0.000 0.451 130 A N 0.312 123.076 122.820 -0.093 0.000 1.902 130 A HA -0.166 4.154 4.320 0.000 0.000 0.217 130 A C 2.114 179.665 177.584 -0.056 0.000 1.181 130 A CA 1.823 53.799 52.037 -0.103 0.000 0.623 130 A CB -0.463 18.473 19.000 -0.108 0.000 0.818 130 A HN 0.411 nan 8.150 nan 0.000 0.443 131 I N -0.085 120.479 120.570 -0.011 0.000 2.202 131 I HA -0.199 3.971 4.170 0.000 0.000 0.242 131 I C 2.531 178.626 176.117 -0.038 0.000 1.091 131 I CA 1.172 62.502 61.300 0.049 0.000 1.368 131 I CB -1.701 36.369 38.000 0.117 0.000 1.058 131 I HN 0.352 nan 8.210 nan 0.000 0.410 132 Q N 1.013 120.779 119.800 -0.055 0.000 2.135 132 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 132 Q C 2.146 178.052 176.000 -0.157 0.000 0.981 132 Q CA 1.144 56.886 55.803 -0.102 0.000 0.856 132 Q CB -0.349 28.350 28.738 -0.065 0.000 0.902 132 Q HN 0.502 nan 8.270 nan 0.000 0.425 133 K N 0.319 120.640 120.400 -0.132 0.000 2.057 133 K HA -0.024 4.296 4.320 0.000 0.000 0.207 133 K C 2.125 178.619 176.600 -0.177 0.000 1.049 133 K CA 0.972 57.176 56.287 -0.137 0.000 0.931 133 K CB -0.290 32.138 32.500 -0.119 0.000 0.714 133 K HN 0.308 nan 8.250 nan 0.000 0.440 134 M N 0.773 120.262 119.600 -0.185 0.000 2.213 134 M HA -0.143 4.337 4.480 0.000 0.000 0.263 134 M C 2.339 178.305 176.300 -0.556 0.000 1.062 134 M CA 1.361 56.535 55.300 -0.211 0.000 1.105 134 M CB -0.289 32.294 32.600 -0.029 0.000 1.385 134 M HN 0.089 nan 8.290 nan 0.000 0.417 135 K N 0.599 120.467 120.400 -0.887 0.000 2.026 135 K HA -0.190 4.130 4.320 0.000 0.000 0.208 135 K C 1.393 177.673 176.600 -0.533 0.000 1.048 135 K CA 1.662 57.215 56.287 -1.223 0.000 0.929 135 K CB 0.027 32.050 32.500 -0.794 0.000 0.713 135 K HN 0.203 nan 8.250 nan 0.000 0.439 136 D N 0.304 120.517 120.400 -0.313 0.000 2.117 136 D HA -0.112 4.528 4.640 0.000 0.000 0.198 136 D C 1.815 178.028 176.300 -0.145 0.000 0.982 136 D CA 1.304 55.196 54.000 -0.182 0.000 0.828 136 D CB -0.152 40.570 40.800 -0.129 0.000 0.967 136 D HN 0.368 nan 8.370 nan 0.000 0.464 137 A N 1.190 123.921 122.820 -0.148 0.000 1.877 137 A HA -0.064 4.256 4.320 0.000 0.000 0.216 137 A C 2.329 179.872 177.584 -0.068 0.000 1.186 137 A CA 2.309 54.292 52.037 -0.090 0.000 0.620 137 A CB -0.716 18.239 19.000 -0.076 0.000 0.822 137 A HN 0.238 nan 8.150 nan 0.000 0.443 138 A N -0.211 122.554 122.820 -0.092 0.000 1.898 138 A HA -0.018 4.302 4.320 0.000 0.000 0.216 138 A C 2.155 179.746 177.584 0.011 0.000 1.181 138 A CA 1.445 53.483 52.037 0.001 0.000 0.620 138 A CB -0.649 18.412 19.000 0.102 0.000 0.819 138 A HN 0.473 nan 8.150 nan 0.000 0.442 139 L N -0.770 120.432 121.223 -0.036 0.000 2.079 139 L HA -0.221 4.119 4.340 0.000 0.000 0.210 139 L C 3.066 179.933 176.870 -0.005 0.000 1.081 139 L CA 1.086 55.923 54.840 -0.005 0.000 0.752 139 L CB -0.661 41.379 42.059 -0.031 0.000 0.896 139 L HN 0.459 nan 8.230 nan 0.000 0.433 140 A N 0.221 123.028 122.820 -0.022 0.000 1.898 140 A HA -0.136 4.184 4.320 0.000 0.000 0.216 140 A C 2.263 179.846 177.584 -0.001 0.000 1.181 140 A CA 1.288 53.316 52.037 -0.014 0.000 0.620 140 A CB -0.601 18.385 19.000 -0.023 0.000 0.819 140 A HN 0.341 nan 8.150 nan 0.000 0.442 141 L N -0.494 120.732 121.223 0.005 0.000 2.093 141 L HA -0.137 4.203 4.340 0.000 0.000 0.208 141 L C 2.427 179.311 176.870 0.024 0.000 1.085 141 L CA 0.844 55.693 54.840 0.014 0.000 0.755 141 L CB -0.439 41.631 42.059 0.020 0.000 0.904 141 L HN 0.229 nan 8.230 nan 0.000 0.435 142 V N -0.285 119.649 119.914 0.034 0.000 2.568 142 V HA -0.287 3.833 4.120 0.000 0.000 0.253 142 V C 1.491 177.603 176.094 0.029 0.000 1.072 142 V CA 1.848 64.172 62.300 0.040 0.000 1.084 142 V CB -0.752 31.105 31.823 0.058 0.000 0.676 142 V HN 0.497 nan 8.190 nan 0.000 0.469 143 N N -0.622 118.090 118.700 0.021 0.000 2.251 143 N HA 0.054 4.794 4.740 0.000 0.000 0.217 143 N C -0.554 174.963 175.510 0.012 0.000 1.124 143 N CA -0.211 52.848 53.050 0.015 0.000 0.843 143 N CB 0.237 38.731 38.487 0.011 0.000 1.024 143 N HN 0.396 nan 8.380 nan 0.000 0.501 144 D N 0.436 120.843 120.400 0.012 0.000 2.295 144 D HA 0.068 4.708 4.640 0.000 0.000 0.248 144 D C -0.012 176.295 176.300 0.011 0.000 1.154 144 D CA 0.068 54.074 54.000 0.010 0.000 0.857 144 D CB 1.097 41.903 40.800 0.009 0.000 1.117 144 D HN 0.148 nan 8.370 nan 0.000 0.468 145 T N -0.328 114.231 114.554 0.009 0.000 2.910 145 T HA 0.657 5.007 4.350 0.000 0.000 0.293 145 T C 0.149 174.854 174.700 0.008 0.000 1.015 145 T CA -0.553 61.553 62.100 0.009 0.000 1.094 145 T CB 1.189 70.062 68.868 0.008 0.000 0.968 145 T HN 0.259 nan 8.240 nan 0.000 0.521 146 T N 0.880 115.439 114.554 0.009 0.000 3.393 146 T HA 0.420 4.770 4.350 0.000 0.000 0.433 146 T C 0.808 175.513 174.700 0.009 0.000 1.186 146 T CA 0.277 62.382 62.100 0.008 0.000 1.034 146 T CB -0.549 68.324 68.868 0.007 0.000 1.423 146 T HN 1.831 nan 8.240 nan 0.000 0.425 147 G N 2.465 111.271 108.800 0.009 0.000 2.234 147 G HA2 -0.171 3.789 3.960 0.000 0.000 0.260 147 G HA3 -0.171 3.789 3.960 0.000 0.000 0.260 147 G C 0.345 175.251 174.900 0.011 0.000 0.987 147 G CA 1.177 46.283 45.100 0.009 0.000 0.625 147 G HN 1.648 nan 8.290 nan 0.000 0.532 148 T N 0.584 115.145 114.554 0.011 0.000 2.912 148 T HA 0.659 5.009 4.350 0.000 0.000 0.299 148 T C -3.000 171.707 174.700 0.011 0.000 1.052 148 T CA -0.880 61.228 62.100 0.012 0.000 0.996 148 T CB 2.357 71.234 68.868 0.015 0.000 1.070 148 T HN 0.085 nan 8.240 nan 0.000 0.465 149 P HA 0.484 nan 4.420 nan 0.000 0.276 149 P C -0.779 176.528 177.300 0.011 0.000 1.235 149 P CA -0.468 62.638 63.100 0.011 0.000 0.772 149 P CB 0.478 32.184 31.700 0.011 0.000 0.871 150 A N 2.661 125.487 122.820 0.009 0.000 2.488 150 A HA 0.574 4.894 4.320 0.000 0.000 0.249 150 A C 0.772 178.362 177.584 0.009 0.000 1.083 150 A CA 0.931 52.974 52.037 0.009 0.000 0.768 150 A CB -0.514 18.491 19.000 0.007 0.000 1.017 150 A HN 0.734 nan 8.150 nan 0.000 0.496 151 G N 0.664 109.470 108.800 0.010 0.000 2.428 151 G HA2 0.442 4.402 3.960 0.000 0.000 0.305 151 G HA3 0.442 4.402 3.960 0.000 0.000 0.305 151 G C -1.828 173.079 174.900 0.011 0.000 1.260 151 G CA -0.205 44.901 45.100 0.010 0.000 0.853 151 G HN 0.764 nan 8.290 nan 0.000 0.480 152 D N -1.145 119.262 120.400 0.011 0.000 2.349 152 D HA 0.540 5.180 4.640 0.000 0.000 0.232 152 D C 0.431 176.738 176.300 0.013 0.000 1.071 152 D CA -0.400 53.606 54.000 0.010 0.000 0.832 152 D CB 1.073 41.877 40.800 0.008 0.000 1.086 152 D HN 0.364 nan 8.370 nan 0.000 0.504 153 C N 3.872 123.180 119.300 0.014 0.000 2.881 153 C HA 0.434 4.894 4.460 0.000 0.000 0.290 153 C C 2.152 177.151 174.990 0.015 0.000 1.362 153 C CA 0.041 59.069 59.018 0.018 0.000 1.757 153 C CB -1.168 26.585 27.740 0.022 0.000 2.265 153 C HN 0.830 nan 8.230 nan 0.000 0.600 154 A N 1.427 124.253 122.820 0.010 0.000 1.958 154 A HA -0.194 4.126 4.320 0.000 0.000 0.221 154 A C 2.216 179.802 177.584 0.002 0.000 1.178 154 A CA 2.657 54.697 52.037 0.005 0.000 0.642 154 A CB -0.541 18.460 19.000 0.002 0.000 0.816 154 A HN 0.569 nan 8.150 nan 0.000 0.453 155 S N -0.241 115.461 115.700 0.003 0.000 2.371 155 S HA -0.047 4.423 4.470 0.000 0.000 0.224 155 S C 1.740 176.338 174.600 -0.003 0.000 1.029 155 S CA 1.200 59.398 58.200 -0.003 0.000 0.978 155 S CB -0.280 62.920 63.200 -0.000 0.000 0.833 155 S HN 0.388 nan 8.310 nan 0.000 0.466 156 L N 1.931 123.161 121.223 0.013 0.000 2.056 156 L HA -0.023 4.317 4.340 0.000 0.000 0.207 156 L C 2.743 179.629 176.870 0.027 0.000 1.078 156 L CA 1.493 56.349 54.840 0.026 0.000 0.749 156 L CB -1.890 40.194 42.059 0.042 0.000 0.901 156 L HN 0.407 nan 8.230 nan 0.000 0.433 157 V N -2.099 117.831 119.914 0.027 0.000 2.626 157 V HA -0.073 4.047 4.120 0.000 0.000 0.252 157 V C 2.548 178.651 176.094 0.015 0.000 1.067 157 V CA 1.310 63.632 62.300 0.035 0.000 1.081 157 V CB -1.087 30.753 31.823 0.029 0.000 0.686 157 V HN 0.247 nan 8.190 nan 0.000 0.468 158 A N 0.113 122.927 122.820 -0.010 0.000 1.930 158 A HA -0.168 4.152 4.320 0.000 0.000 0.217 158 A C 2.316 179.853 177.584 -0.078 0.000 1.175 158 A CA 1.753 53.771 52.037 -0.032 0.000 0.627 158 A CB -0.560 18.420 19.000 -0.034 0.000 0.815 158 A HN 0.694 nan 8.150 nan 0.000 0.443 159 E N 0.070 120.210 120.200 -0.100 0.000 2.072 159 E HA -0.135 4.215 4.350 0.000 0.000 0.190 159 E C 1.896 178.319 176.600 -0.294 0.000 0.982 159 E CA 1.270 57.529 56.400 -0.236 0.000 0.803 159 E CB -0.217 29.395 29.700 -0.147 0.000 0.755 159 E HN 0.725 nan 8.360 nan 0.000 0.453 160 I N 0.623 121.179 120.570 -0.023 0.000 2.315 160 I HA -0.179 3.991 4.170 0.000 0.000 0.248 160 I C 2.660 178.888 176.117 0.184 0.000 1.117 160 I CA 0.932 62.317 61.300 0.142 0.000 1.404 160 I CB -0.637 37.533 38.000 0.282 0.000 1.071 160 I HN 0.048 nan 8.210 nan 0.000 0.419 161 A N 1.299 124.201 122.820 0.137 0.000 1.917 161 A HA -0.225 4.095 4.320 0.000 0.000 0.219 161 A C 2.428 180.063 177.584 0.084 0.000 1.182 161 A CA 2.732 54.854 52.037 0.142 0.000 0.633 161 A CB -1.262 17.764 19.000 0.043 0.000 0.819 161 A HN 0.454 nan 8.150 nan 0.000 0.448 162 T N -1.253 113.258 114.554 -0.071 0.000 2.777 162 T HA -0.118 4.232 4.350 0.000 0.000 0.266 162 T C 1.721 176.385 174.700 -0.061 0.000 1.040 162 T CA 1.690 63.718 62.100 -0.119 0.000 1.141 162 T CB -0.407 68.306 68.868 -0.259 0.000 0.868 162 T HN 0.556 nan 8.240 nan 0.000 0.444 163 Y N 0.199 120.517 120.300 0.030 0.000 2.200 163 Y HA 0.067 4.617 4.550 0.000 0.000 0.290 163 Y C 2.042 177.923 175.900 -0.031 0.000 1.137 163 Y CA -0.144 57.932 58.100 -0.040 0.000 1.163 163 Y CB -1.010 37.371 38.460 -0.132 0.000 0.988 163 Y HN 0.171 nan 8.280 nan 0.000 0.518 164 F N 0.660 120.701 119.950 0.151 0.000 2.126 164 F HA -0.217 4.310 4.527 -0.000 0.000 0.299 164 F C 2.078 177.911 175.800 0.056 0.000 1.096 164 F CA 1.647 59.698 58.000 0.085 0.000 1.255 164 F CB -0.545 38.486 39.000 0.052 0.000 0.997 164 F HN 0.048 nan 8.300 nan 0.000 0.479 165 D N -0.587 119.950 120.400 0.228 0.000 2.178 165 D HA -0.105 4.535 4.640 0.000 0.000 0.202 165 D C 2.400 178.762 176.300 0.103 0.000 0.974 165 D CA 0.797 54.874 54.000 0.127 0.000 0.841 165 D CB -0.281 40.563 40.800 0.074 0.000 0.953 165 D HN 0.236 nan 8.370 nan 0.000 0.478 166 R N 0.449 121.014 120.500 0.109 0.000 2.081 166 R HA -0.033 4.307 4.340 0.000 0.000 0.235 166 R C 2.209 178.558 176.300 0.081 0.000 1.131 166 R CA 1.167 57.321 56.100 0.089 0.000 0.960 166 R CB -0.142 30.225 30.300 0.110 0.000 0.856 166 R HN 0.086 nan 8.270 nan 0.000 0.436 167 A N 1.004 123.881 122.820 0.096 0.000 1.898 167 A HA -0.084 4.236 4.320 0.000 0.000 0.216 167 A C 2.341 179.983 177.584 0.097 0.000 1.181 167 A CA 1.570 53.658 52.037 0.085 0.000 0.620 167 A CB -0.597 18.459 19.000 0.094 0.000 0.819 167 A HN 0.395 nan 8.150 nan 0.000 0.442 168 A N -0.135 122.752 122.820 0.111 0.000 1.908 168 A HA 0.119 4.439 4.320 0.000 0.000 0.218 168 A C 2.428 180.051 177.584 0.065 0.000 1.181 168 A CA 2.167 54.256 52.037 0.086 0.000 0.627 168 A CB -0.891 18.155 19.000 0.077 0.000 0.818 168 A HN 1.087 nan 8.150 nan 0.000 0.445 169 A N -0.798 122.058 122.820 0.061 0.000 2.067 169 A HA 0.397 4.717 4.320 0.000 0.000 0.217 169 A C 2.126 179.739 177.584 0.047 0.000 1.156 169 A CA 1.343 53.409 52.037 0.047 0.000 0.683 169 A CB -0.551 18.473 19.000 0.040 0.000 0.808 169 A HN 1.028 nan 8.150 nan 0.000 0.455 170 A N -0.154 122.697 122.820 0.052 0.000 2.251 170 A HA 0.324 4.644 4.320 0.000 0.000 0.209 170 A C 1.692 179.313 177.584 0.062 0.000 1.187 170 A CA 1.028 53.090 52.037 0.043 0.000 0.823 170 A CB -0.583 18.433 19.000 0.026 0.000 0.846 170 A HN 1.031 nan 8.150 nan 0.000 0.486 171 V N -5.232 114.739 119.914 0.096 0.000 3.565 171 V HA 0.611 4.731 4.120 0.000 0.000 0.260 171 V C 0.808 176.983 176.094 0.134 0.000 1.231 171 V CA 0.424 62.823 62.300 0.165 0.000 1.100 171 V CB -1.117 30.842 31.823 0.227 0.000 0.807 171 V HN 1.849 nan 8.190 nan 0.000 0.454 172 A N 0.000 122.867 122.820 0.078 0.000 2.254 172 A HA 0.000 4.320 4.320 0.000 0.000 0.244 172 A CA 0.000 52.068 52.037 0.052 0.000 0.836 172 A CB 0.000 19.032 19.000 0.054 0.000 0.831 172 A HN 0.000 nan 8.150 nan 0.000 0.486