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 1a79_1_C DATA FIRST_RESID 9 DATA SEQUENCE KITGLLDGDR VIVFDKNGIS KLSARHYGNV EGNFLSLSLV EALYLINLGW DATA SEQUENCE LEVKYKDNKP LSFEELYEYA RNVEERLCLK YLVYKDLRTR GYIVKTGLKY DATA SEQUENCE GADFRLYERG ANIDKEHSVY LVKVFPEDSS FLLSELTGFV RVAHSVRKKL DATA SEQUENCE LIAIVDADGD IVYYNMTYVK P 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.621 176.600 0.034 0.000 0.988 9 K CA 0.000 56.299 56.287 0.020 0.000 0.838 9 K CB 0.000 32.516 32.500 0.027 0.000 1.064 10 I N 2.056 122.655 120.570 0.048 0.000 2.872 10 I HA 0.034 4.204 4.170 -0.000 0.000 0.291 10 I C 0.765 176.916 176.117 0.056 0.000 1.216 10 I CA 0.742 62.076 61.300 0.057 0.000 1.424 10 I CB 0.936 38.983 38.000 0.078 0.000 1.351 10 I HN 0.566 nan 8.210 nan 0.000 0.592 11 T N 3.935 118.521 114.554 0.053 0.000 2.824 11 T HA 0.753 5.103 4.350 -0.000 0.000 0.282 11 T C -0.328 174.398 174.700 0.044 0.000 0.993 11 T CA -0.534 61.593 62.100 0.046 0.000 0.967 11 T CB 1.270 70.166 68.868 0.047 0.000 0.960 11 T HN 0.802 nan 8.240 nan 0.000 0.441 12 G N 3.105 111.915 108.800 0.017 0.000 2.600 12 G HA2 0.666 4.626 3.960 -0.000 0.000 0.303 12 G HA3 0.666 4.626 3.960 -0.000 0.000 0.303 12 G C -1.472 173.418 174.900 -0.017 0.000 1.253 12 G CA -0.797 44.296 45.100 -0.012 0.000 0.974 12 G HN 0.680 nan 8.290 nan 0.000 0.483 13 L N 1.140 122.338 121.223 -0.042 0.000 2.287 13 L HA 0.384 4.724 4.340 -0.000 0.000 0.287 13 L C -0.275 176.539 176.870 -0.093 0.000 1.022 13 L CA -0.769 54.057 54.840 -0.023 0.000 0.814 13 L CB 1.113 43.193 42.059 0.035 0.000 1.217 13 L HN 0.451 nan 8.230 nan 0.000 0.420 14 L N 5.173 126.322 121.223 -0.123 0.000 2.418 14 L HA 0.233 4.573 4.340 -0.000 0.000 0.274 14 L C 0.016 176.775 176.870 -0.186 0.000 1.135 14 L CA 0.711 55.374 54.840 -0.295 0.000 0.870 14 L CB 0.184 41.863 42.059 -0.633 0.000 1.154 14 L HN 0.530 nan 8.230 nan 0.000 0.462 15 D N 4.715 125.016 120.400 -0.164 0.000 2.443 15 D HA 0.408 5.048 4.640 -0.000 0.000 0.281 15 D C 0.580 176.863 176.300 -0.029 0.000 1.210 15 D CA 0.608 54.579 54.000 -0.047 0.000 0.875 15 D CB 0.479 41.240 40.800 -0.065 0.000 1.125 15 D HN 0.834 nan 8.370 nan 0.000 0.503 16 G N 3.839 112.651 108.800 0.020 0.000 2.609 16 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.288 16 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.288 16 G C 0.738 175.703 174.900 0.108 0.000 1.211 16 G CA 0.366 45.529 45.100 0.106 0.000 0.963 16 G HN 0.487 nan 8.290 nan 0.000 0.541 17 D N 1.886 122.309 120.400 0.039 0.000 2.354 17 D HA 0.163 4.803 4.640 -0.000 0.000 0.209 17 D C 1.397 177.689 176.300 -0.015 0.000 1.015 17 D CA 0.627 54.640 54.000 0.022 0.000 0.867 17 D CB 0.391 41.193 40.800 0.002 0.000 0.933 17 D HN 0.335 nan 8.370 nan 0.000 0.520 18 R N -0.548 119.924 120.500 -0.046 0.000 2.888 18 R HA 0.573 4.913 4.340 -0.000 0.000 0.264 18 R C -1.049 175.175 176.300 -0.126 0.000 1.045 18 R CA -0.809 55.247 56.100 -0.073 0.000 0.962 18 R CB 2.545 32.814 30.300 -0.053 0.000 1.210 18 R HN -0.257 nan 8.270 nan 0.000 0.479 19 V N 3.056 122.894 119.914 -0.127 0.000 2.409 19 V HA 0.370 4.490 4.120 -0.000 0.000 0.291 19 V C -0.322 175.663 176.094 -0.182 0.000 1.020 19 V CA -0.772 61.437 62.300 -0.152 0.000 0.848 19 V CB 1.686 33.434 31.823 -0.125 0.000 0.990 19 V HN 0.482 nan 8.190 nan 0.000 0.430 20 I N 5.620 126.032 120.570 -0.263 0.000 2.365 20 I HA 0.408 4.578 4.170 -0.000 0.000 0.291 20 I C -0.043 175.850 176.117 -0.373 0.000 1.004 20 I CA -0.421 60.606 61.300 -0.455 0.000 1.311 20 I CB 1.375 38.940 38.000 -0.726 0.000 1.401 20 I HN 0.204 nan 8.210 nan 0.000 0.491 21 V N 7.011 126.717 119.914 -0.346 0.000 2.378 21 V HA 0.284 4.403 4.120 -0.000 0.000 0.288 21 V C 0.243 176.206 176.094 -0.218 0.000 1.016 21 V CA -0.175 62.024 62.300 -0.170 0.000 0.840 21 V CB 1.603 33.409 31.823 -0.028 0.000 0.994 21 V HN 0.546 nan 8.190 nan 0.000 0.431 22 F N 0.712 120.716 119.950 0.091 0.000 2.505 22 F HA 0.188 4.714 4.527 -0.000 0.000 0.289 22 F C 1.405 177.254 175.800 0.082 0.000 1.101 22 F CA -0.275 57.791 58.000 0.111 0.000 1.446 22 F CB 0.123 39.174 39.000 0.086 0.000 1.123 22 F HN 0.569 nan 8.300 nan 0.000 0.564 23 D N 1.548 122.085 120.400 0.228 0.000 2.479 23 D HA -0.094 4.546 4.640 -0.000 0.000 0.257 23 D C 1.371 177.739 176.300 0.113 0.000 1.230 23 D CA 0.417 54.503 54.000 0.143 0.000 0.912 23 D CB 0.584 41.445 40.800 0.101 0.000 1.130 23 D HN -0.114 nan 8.370 nan 0.000 0.515 24 K N 3.243 123.704 120.400 0.101 0.000 2.281 24 K HA -0.184 4.136 4.320 -0.000 0.000 0.203 24 K C 1.351 177.984 176.600 0.055 0.000 1.046 24 K CA 0.790 57.123 56.287 0.076 0.000 0.938 24 K CB -0.058 32.479 32.500 0.062 0.000 0.737 24 K HN 0.602 nan 8.250 nan 0.000 0.458 25 N N -0.725 118.005 118.700 0.049 0.000 2.148 25 N HA -0.098 4.641 4.740 -0.000 0.000 0.186 25 N C 1.885 177.417 175.510 0.037 0.000 1.031 25 N CA 0.856 53.925 53.050 0.032 0.000 0.848 25 N CB -0.058 38.442 38.487 0.021 0.000 1.005 25 N HN 0.183 nan 8.380 nan 0.000 0.427 26 G N 1.265 110.095 108.800 0.050 0.000 2.422 26 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.218 26 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.218 26 G C 1.458 176.408 174.900 0.084 0.000 1.146 26 G CA 0.424 45.563 45.100 0.065 0.000 0.769 26 G HN 0.241 nan 8.290 nan 0.000 0.547 27 I N 1.337 121.953 120.570 0.076 0.000 2.208 27 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 27 I C 2.953 179.110 176.117 0.068 0.000 1.097 27 I CA 1.371 62.717 61.300 0.076 0.000 1.363 27 I CB -0.328 37.712 38.000 0.066 0.000 1.051 27 I HN 0.143 nan 8.210 nan 0.000 0.413 28 S N 0.676 116.407 115.700 0.052 0.000 2.355 28 S HA -0.157 4.313 4.470 -0.000 0.000 0.222 28 S C 1.948 176.580 174.600 0.053 0.000 1.031 28 S CA 1.120 59.342 58.200 0.037 0.000 0.993 28 S CB -0.211 63.002 63.200 0.022 0.000 0.859 28 S HN 0.321 nan 8.310 nan 0.000 0.453 29 K N 1.348 121.786 120.400 0.062 0.000 1.991 29 K HA 0.007 4.327 4.320 -0.000 0.000 0.212 29 K C 2.058 178.788 176.600 0.217 0.000 1.049 29 K CA 1.252 57.589 56.287 0.084 0.000 0.932 29 K CB -0.511 32.005 32.500 0.027 0.000 0.717 29 K HN 0.238 nan 8.250 nan 0.000 0.441 30 L N 0.009 121.388 121.223 0.259 0.000 2.017 30 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 30 L C 2.524 179.575 176.870 0.301 0.000 1.073 30 L CA 1.117 56.193 54.840 0.394 0.000 0.745 30 L CB -0.620 41.618 42.059 0.298 0.000 0.894 30 L HN 0.195 nan 8.230 nan 0.000 0.432 31 S N -0.411 115.376 115.700 0.146 0.000 2.370 31 S HA -0.206 4.264 4.470 -0.000 0.000 0.226 31 S C 2.135 176.682 174.600 -0.088 0.000 1.033 31 S CA 1.309 59.526 58.200 0.029 0.000 1.011 31 S CB -0.158 63.047 63.200 0.009 0.000 0.852 31 S HN 0.483 nan 8.310 nan 0.000 0.457 32 A N 2.175 124.982 122.820 -0.021 0.000 1.865 32 A HA -0.103 4.216 4.320 -0.000 0.000 0.217 32 A C 1.855 179.385 177.584 -0.090 0.000 1.191 32 A CA 1.184 53.182 52.037 -0.065 0.000 0.623 32 A CB -0.442 18.573 19.000 0.026 0.000 0.826 32 A HN 0.536 nan 8.150 nan 0.000 0.444 33 R N -0.950 119.610 120.500 0.100 0.000 2.346 33 R HA 0.095 4.435 4.340 -0.000 0.000 0.225 33 R C -0.551 175.678 176.300 -0.118 0.000 0.987 33 R CA 0.497 56.675 56.100 0.130 0.000 1.106 33 R CB -0.733 29.831 30.300 0.439 0.000 1.090 33 R HN 0.734 nan 8.270 nan 0.000 0.502 34 H N -1.278 117.710 119.070 -0.138 0.000 2.839 34 H HA -0.177 4.379 4.556 -0.000 0.000 0.298 34 H C -1.084 174.094 175.328 -0.250 0.000 1.224 34 H CA 0.617 56.548 56.048 -0.195 0.000 1.144 34 H CB -2.368 27.253 29.762 -0.236 0.000 1.372 34 H HN 0.276 nan 8.280 nan 0.000 0.408 35 Y N 0.417 120.808 120.300 0.152 0.000 2.342 35 Y HA 0.499 5.049 4.550 -0.000 0.000 0.334 35 Y C 1.461 177.428 175.900 0.112 0.000 1.067 35 Y CA 0.243 58.433 58.100 0.151 0.000 1.128 35 Y CB 1.566 40.126 38.460 0.167 0.000 1.200 35 Y HN 0.537 nan 8.280 nan 0.000 0.464 36 G N 2.654 111.616 108.800 0.270 0.000 2.749 36 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.242 36 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.242 36 G C -0.843 174.134 174.900 0.128 0.000 1.364 36 G CA -0.127 45.075 45.100 0.170 0.000 0.888 36 G HN 0.922 nan 8.290 nan 0.000 0.566 37 N N -1.657 117.108 118.700 0.109 0.000 2.346 37 N HA 0.517 5.257 4.740 -0.000 0.000 0.289 37 N C -0.410 175.145 175.510 0.075 0.000 1.027 37 N CA -0.592 52.510 53.050 0.086 0.000 0.864 37 N CB 2.068 40.607 38.487 0.086 0.000 1.370 37 N HN 0.645 nan 8.380 nan 0.000 0.481 38 V N 4.242 124.176 119.914 0.034 0.000 2.313 38 V HA 0.065 4.185 4.120 -0.000 0.000 0.252 38 V C 1.545 177.591 176.094 -0.080 0.000 1.112 38 V CA -0.200 62.096 62.300 -0.007 0.000 0.984 38 V CB 0.436 32.253 31.823 -0.009 0.000 1.157 38 V HN 0.836 nan 8.190 nan 0.000 0.493 39 E N 3.484 123.571 120.200 -0.188 0.000 2.204 39 E HA -0.124 4.226 4.350 -0.000 0.000 0.195 39 E C 1.565 177.972 176.600 -0.322 0.000 0.990 39 E CA 1.513 57.704 56.400 -0.350 0.000 0.821 39 E CB 0.311 29.481 29.700 -0.883 0.000 0.750 39 E HN 0.890 nan 8.360 nan 0.000 0.477 40 G N 0.248 108.881 108.800 -0.279 0.000 3.031 40 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.198 40 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.198 40 G C 1.157 175.968 174.900 -0.149 0.000 1.242 40 G CA 0.194 45.191 45.100 -0.170 0.000 0.878 40 G HN 0.336 nan 8.290 nan 0.000 0.493 41 N N 0.312 118.857 118.700 -0.259 0.000 2.392 41 N HA 0.436 5.176 4.740 -0.000 0.000 0.177 41 N C 0.216 175.792 175.510 0.111 0.000 1.066 41 N CA 1.213 54.232 53.050 -0.052 0.000 0.895 41 N CB 0.299 38.791 38.487 0.008 0.000 0.988 41 N HN 0.686 nan 8.380 nan 0.000 0.457 42 F N -1.810 118.151 119.950 0.019 0.000 2.831 42 F HA 0.542 5.068 4.527 -0.000 0.000 0.318 42 F C -1.754 173.973 175.800 -0.121 0.000 1.174 42 F CA -1.757 56.151 58.000 -0.153 0.000 0.918 42 F CB 0.911 39.583 39.000 -0.548 0.000 1.364 42 F HN -0.303 nan 8.300 nan 0.000 0.475 43 L N 2.037 123.402 121.223 0.237 0.000 2.386 43 L HA 0.862 5.202 4.340 -0.000 0.000 0.271 43 L C -1.007 175.962 176.870 0.165 0.000 0.993 43 L CA -0.456 54.490 54.840 0.177 0.000 0.819 43 L CB 2.063 44.179 42.059 0.095 0.000 1.294 43 L HN 0.975 nan 8.230 nan 0.000 0.414 44 S N 4.683 120.483 115.700 0.168 0.000 2.503 44 S HA 0.778 5.248 4.470 -0.000 0.000 0.301 44 S C -0.779 173.854 174.600 0.055 0.000 1.087 44 S CA -0.849 57.384 58.200 0.055 0.000 1.042 44 S CB 1.653 64.894 63.200 0.068 0.000 1.043 44 S HN 0.582 nan 8.310 nan 0.000 0.489 45 L N 2.292 123.523 121.223 0.013 0.000 2.330 45 L HA 0.642 4.982 4.340 -0.000 0.000 0.271 45 L C 0.690 177.559 176.870 -0.003 0.000 1.013 45 L CA -0.897 53.962 54.840 0.032 0.000 0.816 45 L CB 2.131 44.206 42.059 0.027 0.000 1.287 45 L HN 0.934 nan 8.230 nan 0.000 0.435 46 S N 0.424 116.124 115.700 -0.000 0.000 2.624 46 S HA 0.244 4.714 4.470 -0.000 0.000 0.263 46 S C 0.869 175.436 174.600 -0.056 0.000 1.287 46 S CA -0.627 57.558 58.200 -0.025 0.000 0.990 46 S CB 0.914 64.100 63.200 -0.024 0.000 0.950 46 S HN 0.463 nan 8.310 nan 0.000 0.561 47 L N 1.289 122.475 121.223 -0.061 0.000 2.083 47 L HA 0.001 4.341 4.340 -0.000 0.000 0.209 47 L C 2.696 179.509 176.870 -0.094 0.000 1.083 47 L CA 1.199 55.989 54.840 -0.083 0.000 0.752 47 L CB -1.147 40.873 42.059 -0.064 0.000 0.899 47 L HN 0.741 nan 8.230 nan 0.000 0.433 48 V N -0.771 119.095 119.914 -0.080 0.000 2.343 48 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 48 V C 2.505 178.540 176.094 -0.099 0.000 1.051 48 V CA 1.673 63.945 62.300 -0.047 0.000 1.036 48 V CB -0.251 31.519 31.823 -0.088 0.000 0.654 48 V HN 0.482 nan 8.190 nan 0.000 0.451 49 E N -0.370 119.700 120.200 -0.217 0.000 2.051 49 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 49 E C 2.294 178.921 176.600 0.044 0.000 0.991 49 E CA 1.368 57.705 56.400 -0.106 0.000 0.799 49 E CB -0.293 29.397 29.700 -0.017 0.000 0.748 49 E HN 0.609 nan 8.360 nan 0.000 0.449 50 A N 0.876 123.686 122.820 -0.015 0.000 1.902 50 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 50 A C 2.059 179.633 177.584 -0.017 0.000 1.181 50 A CA 0.926 52.944 52.037 -0.032 0.000 0.623 50 A CB -0.450 18.499 19.000 -0.085 0.000 0.818 50 A HN 0.161 nan 8.150 nan 0.000 0.443 51 L N -1.627 119.566 121.223 -0.049 0.000 2.012 51 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 51 L C 2.364 179.383 176.870 0.249 0.000 1.073 51 L CA 2.120 56.875 54.840 -0.141 0.000 0.748 51 L CB -1.612 40.178 42.059 -0.448 0.000 0.891 51 L HN 0.621 nan 8.230 nan 0.000 0.431 52 Y N -0.270 120.220 120.300 0.316 0.000 2.165 52 Y HA -0.241 4.309 4.550 -0.000 0.000 0.286 52 Y C 2.451 178.415 175.900 0.107 0.000 1.155 52 Y CA 1.613 59.956 58.100 0.405 0.000 1.164 52 Y CB -0.205 38.509 38.460 0.423 0.000 0.978 52 Y HN 0.118 nan 8.280 nan 0.000 0.513 53 L N -0.694 120.523 121.223 -0.009 0.000 2.156 53 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 53 L C 2.349 179.162 176.870 -0.095 0.000 1.095 53 L CA 0.875 55.580 54.840 -0.226 0.000 0.770 53 L CB -0.393 41.563 42.059 -0.172 0.000 0.914 53 L HN 0.267 nan 8.230 nan 0.000 0.439 54 I N 0.173 120.760 120.570 0.029 0.000 2.163 54 I HA -0.317 3.853 4.170 -0.000 0.000 0.240 54 I C 2.345 178.520 176.117 0.097 0.000 1.081 54 I CA 1.698 63.057 61.300 0.098 0.000 1.353 54 I CB -0.420 37.676 38.000 0.160 0.000 1.054 54 I HN 0.384 nan 8.210 nan 0.000 0.407 55 N N 1.578 120.369 118.700 0.151 0.000 2.137 55 N HA -0.211 4.529 4.740 -0.000 0.000 0.190 55 N C 1.817 177.227 175.510 -0.166 0.000 1.017 55 N CA 1.449 54.477 53.050 -0.036 0.000 0.859 55 N CB -0.280 38.227 38.487 0.033 0.000 1.002 55 N HN 0.280 nan 8.380 nan 0.000 0.428 56 L N -1.056 119.986 121.223 -0.302 0.000 2.551 56 L HA 0.068 4.408 4.340 -0.000 0.000 0.228 56 L C 1.345 178.200 176.870 -0.026 0.000 1.153 56 L CA 1.018 55.644 54.840 -0.358 0.000 0.851 56 L CB -0.759 40.787 42.059 -0.855 0.000 0.959 56 L HN 0.630 nan 8.230 nan 0.000 0.451 57 G N -1.440 107.381 108.800 0.034 0.000 2.179 57 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.260 57 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.260 57 G C 0.412 175.468 174.900 0.260 0.000 0.977 57 G CA 0.456 45.638 45.100 0.136 0.000 0.641 57 G HN 0.369 nan 8.290 nan 0.000 0.533 58 W N -0.453 120.814 121.300 -0.054 0.000 2.518 58 W HA 0.635 5.295 4.660 -0.000 0.000 0.273 58 W C 1.350 177.849 176.519 -0.033 0.000 1.247 58 W CA 0.690 58.008 57.345 -0.044 0.000 1.288 58 W CB -0.349 29.071 29.460 -0.066 0.000 1.107 58 W HN 0.379 nan 8.180 nan 0.000 0.586 59 L N -0.249 121.087 121.223 0.189 0.000 2.323 59 L HA 0.476 4.816 4.340 -0.000 0.000 0.265 59 L C -0.513 176.397 176.870 0.067 0.000 1.012 59 L CA -0.761 54.142 54.840 0.105 0.000 0.820 59 L CB 2.030 44.129 42.059 0.067 0.000 1.334 59 L HN -0.287 nan 8.230 nan 0.000 0.427 60 E N 1.296 121.524 120.200 0.046 0.000 2.248 60 E HA 0.632 4.982 4.350 -0.000 0.000 0.267 60 E C -1.876 174.730 176.600 0.010 0.000 0.877 60 E CA -0.719 55.700 56.400 0.032 0.000 0.759 60 E CB 2.360 32.081 29.700 0.035 0.000 1.182 60 E HN 0.432 nan 8.360 nan 0.000 0.418 61 V N 3.887 123.797 119.914 -0.008 0.000 2.588 61 V HA 0.407 4.527 4.120 -0.000 0.000 0.304 61 V C -0.714 175.365 176.094 -0.025 0.000 1.042 61 V CA -0.777 61.501 62.300 -0.038 0.000 0.877 61 V CB 1.911 33.679 31.823 -0.093 0.000 0.996 61 V HN 0.572 nan 8.190 nan 0.000 0.425 62 K N 3.369 123.764 120.400 -0.007 0.000 2.345 62 K HA 0.508 4.828 4.320 -0.000 0.000 0.255 62 K C -0.856 175.791 176.600 0.079 0.000 0.934 62 K CA -0.646 55.660 56.287 0.031 0.000 0.801 62 K CB 2.399 34.921 32.500 0.036 0.000 1.137 62 K HN 0.583 nan 8.250 nan 0.000 0.424 63 Y N 1.790 122.041 120.300 -0.082 0.000 3.115 63 Y HA 0.211 4.760 4.550 -0.000 0.000 0.252 63 Y C 0.406 176.274 175.900 -0.054 0.000 0.907 63 Y CA 0.131 58.172 58.100 -0.099 0.000 1.261 63 Y CB 0.328 38.713 38.460 -0.126 0.000 1.128 63 Y HN 0.239 nan 8.280 nan 0.000 0.541 64 K N 2.490 122.699 120.400 -0.318 0.000 3.226 64 K HA 0.196 4.516 4.320 -0.000 0.000 0.268 64 K C -1.230 175.284 176.600 -0.143 0.000 1.217 64 K CA 0.326 56.416 56.287 -0.329 0.000 1.242 64 K CB -1.152 31.024 32.500 -0.539 0.000 1.389 64 K HN 0.535 nan 8.250 nan 0.000 0.406 65 D N -1.787 118.581 120.400 -0.054 0.000 2.926 65 D HA 0.004 4.643 4.640 -0.000 0.000 0.272 65 D C -0.548 175.754 176.300 0.002 0.000 1.172 65 D CA -0.511 53.473 54.000 -0.026 0.000 0.731 65 D CB 0.267 41.052 40.800 -0.026 0.000 1.282 65 D HN -0.076 nan 8.370 nan 0.000 0.430 66 N N 0.399 119.100 118.700 0.002 0.000 2.434 66 N HA 0.063 4.803 4.740 -0.000 0.000 0.196 66 N C -0.540 174.978 175.510 0.014 0.000 1.183 66 N CA 0.242 53.298 53.050 0.010 0.000 0.849 66 N CB 0.162 38.653 38.487 0.006 0.000 0.992 66 N HN 0.094 nan 8.380 nan 0.000 0.460 67 K N 1.532 121.942 120.400 0.016 0.000 2.281 67 K HA 0.287 4.606 4.320 -0.000 0.000 0.272 67 K C -2.710 173.906 176.600 0.025 0.000 1.048 67 K CA -2.131 54.167 56.287 0.019 0.000 0.898 67 K CB 1.096 33.606 32.500 0.017 0.000 1.128 67 K HN -0.039 nan 8.250 nan 0.000 0.460 68 P HA -0.005 nan 4.420 nan 0.000 0.266 68 P C -0.564 176.749 177.300 0.021 0.000 1.195 68 P CA 0.051 63.164 63.100 0.021 0.000 0.768 68 P CB 0.462 32.175 31.700 0.022 0.000 0.838 69 L N 1.599 122.827 121.223 0.008 0.000 2.371 69 L HA 0.258 4.598 4.340 -0.000 0.000 0.272 69 L C 1.172 178.052 176.870 0.016 0.000 1.124 69 L CA -0.346 54.497 54.840 0.005 0.000 0.816 69 L CB 0.391 42.427 42.059 -0.037 0.000 1.129 69 L HN 0.423 nan 8.230 nan 0.000 0.448 70 S N 1.333 117.056 115.700 0.038 0.000 2.624 70 S HA 0.130 4.600 4.470 -0.000 0.000 0.263 70 S C 0.884 175.538 174.600 0.089 0.000 1.287 70 S CA -0.492 57.752 58.200 0.074 0.000 0.990 70 S CB 0.544 63.792 63.200 0.080 0.000 0.950 70 S HN 0.562 nan 8.310 nan 0.000 0.561 71 F N 1.808 121.752 119.950 -0.010 0.000 2.091 71 F HA -0.123 4.404 4.527 -0.000 0.000 0.299 71 F C 2.110 177.919 175.800 0.016 0.000 1.103 71 F CA 2.275 60.265 58.000 -0.017 0.000 1.228 71 F CB -0.593 38.384 39.000 -0.038 0.000 0.984 71 F HN 0.681 nan 8.300 nan 0.000 0.477 72 E N 0.254 120.598 120.200 0.241 0.000 2.204 72 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 72 E C 2.001 178.665 176.600 0.106 0.000 0.990 72 E CA 1.444 57.938 56.400 0.156 0.000 0.821 72 E CB -0.301 29.477 29.700 0.129 0.000 0.750 72 E HN 0.581 nan 8.360 nan 0.000 0.477 73 E N -0.162 120.075 120.200 0.061 0.000 2.008 73 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 73 E C 1.860 178.464 176.600 0.006 0.000 0.986 73 E CA 0.691 57.117 56.400 0.044 0.000 0.807 73 E CB -0.144 29.575 29.700 0.033 0.000 0.766 73 E HN 0.129 nan 8.360 nan 0.000 0.450 74 L N 0.435 121.609 121.223 -0.082 0.000 2.013 74 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 74 L C 2.186 178.970 176.870 -0.142 0.000 1.073 74 L CA 1.914 56.656 54.840 -0.164 0.000 0.753 74 L CB -0.902 41.008 42.059 -0.249 0.000 0.890 74 L HN 0.292 nan 8.230 nan 0.000 0.432 75 Y N 0.392 120.477 120.300 -0.357 0.000 2.114 75 Y HA -0.336 4.213 4.550 -0.000 0.000 0.282 75 Y C 2.584 178.392 175.900 -0.153 0.000 1.165 75 Y CA 2.328 60.208 58.100 -0.366 0.000 1.148 75 Y CB -0.245 37.931 38.460 -0.474 0.000 0.972 75 Y HN 0.384 nan 8.280 nan 0.000 0.504 76 E N -0.562 119.666 120.200 0.047 0.000 2.106 76 E HA -0.239 4.111 4.350 -0.000 0.000 0.192 76 E C 2.037 178.594 176.600 -0.071 0.000 0.984 76 E CA 1.568 57.974 56.400 0.010 0.000 0.806 76 E CB -0.896 28.865 29.700 0.101 0.000 0.750 76 E HN 0.693 nan 8.360 nan 0.000 0.458 77 Y N 0.459 120.667 120.300 -0.155 0.000 2.070 77 Y HA -0.257 4.293 4.550 -0.000 0.000 0.280 77 Y C 2.119 177.891 175.900 -0.213 0.000 1.148 77 Y CA 2.438 60.441 58.100 -0.163 0.000 1.125 77 Y CB -0.878 37.464 38.460 -0.196 0.000 0.975 77 Y HN 0.062 nan 8.280 nan 0.000 0.492 78 A N 0.908 123.720 122.820 -0.014 0.000 1.883 78 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 78 A C 2.403 179.807 177.584 -0.300 0.000 1.186 78 A CA 1.930 53.875 52.037 -0.154 0.000 0.624 78 A CB -0.894 17.993 19.000 -0.190 0.000 0.822 78 A HN 0.563 nan 8.150 nan 0.000 0.444 79 R N -0.621 119.632 120.500 -0.411 0.000 2.117 79 R HA -0.189 4.151 4.340 -0.000 0.000 0.243 79 R C 1.786 177.942 176.300 -0.240 0.000 1.143 79 R CA 1.909 57.788 56.100 -0.368 0.000 0.968 79 R CB -0.357 29.701 30.300 -0.403 0.000 0.863 79 R HN 0.653 nan 8.270 nan 0.000 0.444 80 N N -0.714 117.834 118.700 -0.253 0.000 2.300 80 N HA -0.111 4.629 4.740 -0.000 0.000 0.179 80 N C 1.505 176.864 175.510 -0.252 0.000 1.016 80 N CA 1.156 54.069 53.050 -0.229 0.000 0.876 80 N CB 0.280 38.625 38.487 -0.236 0.000 0.979 80 N HN 0.102 nan 8.380 nan 0.000 0.432 81 V N -2.586 117.131 119.914 -0.328 0.000 3.506 81 V HA 0.234 4.354 4.120 -0.000 0.000 0.263 81 V C -0.053 175.935 176.094 -0.177 0.000 1.203 81 V CA 0.416 62.551 62.300 -0.274 0.000 1.133 81 V CB -0.233 31.376 31.823 -0.357 0.000 0.802 81 V HN 0.058 nan 8.190 nan 0.000 0.459 82 E N 0.384 120.484 120.200 -0.167 0.000 2.244 82 E HA 0.306 4.656 4.350 -0.000 0.000 0.260 82 E C 0.251 176.784 176.600 -0.112 0.000 0.884 82 E CA -0.305 56.022 56.400 -0.123 0.000 0.777 82 E CB 2.170 31.805 29.700 -0.109 0.000 1.197 82 E HN 0.246 nan 8.360 nan 0.000 0.416 83 E N 2.439 122.584 120.200 -0.092 0.000 2.045 83 E HA -0.259 4.091 4.350 -0.000 0.000 0.212 83 E C 0.810 177.368 176.600 -0.070 0.000 1.039 83 E CA 1.538 57.891 56.400 -0.078 0.000 0.860 83 E CB 0.192 29.850 29.700 -0.070 0.000 0.776 83 E HN 0.370 nan 8.360 nan 0.000 0.467 84 R N 0.815 121.272 120.500 -0.071 0.000 2.555 84 R HA 0.084 4.423 4.340 -0.000 0.000 0.272 84 R C 2.007 178.292 176.300 -0.026 0.000 1.089 84 R CA -0.099 55.967 56.100 -0.056 0.000 1.126 84 R CB -0.221 30.026 30.300 -0.087 0.000 1.250 84 R HN 0.209 nan 8.270 nan 0.000 0.551 85 L N 0.695 121.891 121.223 -0.046 0.000 2.051 85 L HA -0.304 4.035 4.340 -0.000 0.000 0.214 85 L C 2.413 179.329 176.870 0.076 0.000 1.076 85 L CA 1.882 56.705 54.840 -0.030 0.000 0.758 85 L CB -0.488 41.476 42.059 -0.157 0.000 0.890 85 L HN 0.364 nan 8.230 nan 0.000 0.433 86 C N -0.429 118.919 119.300 0.080 0.000 2.413 86 C HA -0.189 4.271 4.460 -0.000 0.000 0.278 86 C C 2.673 177.805 174.990 0.236 0.000 1.224 86 C CA 1.372 60.525 59.018 0.225 0.000 1.732 86 C CB -1.128 26.729 27.740 0.194 0.000 2.050 86 C HN 0.635 nan 8.230 nan 0.000 0.463 87 L N 0.784 122.089 121.223 0.137 0.000 1.970 87 L HA -0.199 4.140 4.340 -0.000 0.000 0.212 87 L C 2.827 179.800 176.870 0.171 0.000 1.071 87 L CA 2.153 57.059 54.840 0.111 0.000 0.751 87 L CB -0.854 41.220 42.059 0.026 0.000 0.889 87 L HN 0.393 nan 8.230 nan 0.000 0.432 88 K N -0.914 119.594 120.400 0.180 0.000 2.063 88 K HA -0.246 4.074 4.320 -0.000 0.000 0.208 88 K C 2.157 179.026 176.600 0.449 0.000 1.048 88 K CA 1.754 58.252 56.287 0.352 0.000 0.928 88 K CB -0.446 32.183 32.500 0.214 0.000 0.713 88 K HN 0.191 nan 8.250 nan 0.000 0.442 89 Y N 1.802 122.249 120.300 0.244 0.000 2.114 89 Y HA -0.230 4.320 4.550 -0.000 0.000 0.284 89 Y C 1.967 178.037 175.900 0.285 0.000 1.143 89 Y CA 1.150 59.403 58.100 0.255 0.000 1.135 89 Y CB -0.448 38.161 38.460 0.249 0.000 0.980 89 Y HN -0.138 nan 8.280 nan 0.000 0.499 90 L N -0.354 120.907 121.223 0.063 0.000 2.013 90 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 90 L C 2.552 179.392 176.870 -0.050 0.000 1.073 90 L CA 1.690 56.505 54.840 -0.040 0.000 0.753 90 L CB -1.457 40.663 42.059 0.102 0.000 0.890 90 L HN 0.224 nan 8.230 nan 0.000 0.432 91 V N -1.931 118.024 119.914 0.068 0.000 2.548 91 V HA -0.288 3.832 4.120 -0.000 0.000 0.249 91 V C 2.171 178.210 176.094 -0.092 0.000 1.055 91 V CA 1.287 63.636 62.300 0.083 0.000 1.065 91 V CB -0.781 31.200 31.823 0.264 0.000 0.681 91 V HN 0.461 nan 8.190 nan 0.000 0.462 92 Y N 1.664 121.786 120.300 -0.297 0.000 2.114 92 Y HA -0.261 4.288 4.550 -0.000 0.000 0.284 92 Y C 2.689 178.302 175.900 -0.478 0.000 1.143 92 Y CA 2.415 60.162 58.100 -0.589 0.000 1.135 92 Y CB -0.231 37.969 38.460 -0.433 0.000 0.980 92 Y HN 0.137 nan 8.280 nan 0.000 0.499 93 K N 0.039 120.251 120.400 -0.314 0.000 2.063 93 K HA -0.284 4.036 4.320 -0.000 0.000 0.208 93 K C 1.813 178.295 176.600 -0.196 0.000 1.048 93 K CA 2.259 58.388 56.287 -0.264 0.000 0.928 93 K CB -0.525 31.840 32.500 -0.225 0.000 0.713 93 K HN 0.468 nan 8.250 nan 0.000 0.442 94 D N 0.242 120.548 120.400 -0.158 0.000 2.097 94 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 94 D C 2.046 178.285 176.300 -0.101 0.000 0.984 94 D CA 1.126 55.088 54.000 -0.063 0.000 0.826 94 D CB 0.043 40.863 40.800 0.033 0.000 0.973 94 D HN 0.247 nan 8.370 nan 0.000 0.460 95 L N -0.429 120.675 121.223 -0.200 0.000 2.141 95 L HA -0.031 4.309 4.340 -0.000 0.000 0.209 95 L C 2.483 179.229 176.870 -0.207 0.000 1.094 95 L CA 0.445 55.156 54.840 -0.216 0.000 0.763 95 L CB -0.241 41.597 42.059 -0.369 0.000 0.908 95 L HN -0.022 nan 8.230 nan 0.000 0.437 96 R N 0.037 120.263 120.500 -0.458 0.000 2.066 96 R HA -0.098 4.242 4.340 -0.000 0.000 0.232 96 R C 2.275 178.470 176.300 -0.175 0.000 1.131 96 R CA 1.841 57.658 56.100 -0.473 0.000 0.955 96 R CB -1.053 28.663 30.300 -0.974 0.000 0.851 96 R HN 0.173 nan 8.270 nan 0.000 0.432 97 T N 0.610 115.106 114.554 -0.097 0.000 2.759 97 T HA -0.110 4.240 4.350 -0.000 0.000 0.269 97 T C 1.544 176.233 174.700 -0.018 0.000 1.042 97 T CA 1.456 63.562 62.100 0.010 0.000 1.140 97 T CB -0.156 68.733 68.868 0.035 0.000 0.864 97 T HN 0.315 nan 8.240 nan 0.000 0.455 98 R N 0.379 120.863 120.500 -0.027 0.000 2.339 98 R HA 0.167 4.507 4.340 -0.000 0.000 0.199 98 R C 1.826 178.039 176.300 -0.145 0.000 1.018 98 R CA 0.573 56.652 56.100 -0.036 0.000 1.036 98 R CB -0.078 30.259 30.300 0.061 0.000 0.899 98 R HN 0.506 nan 8.270 nan 0.000 0.473 99 G N -0.548 108.177 108.800 -0.125 0.000 2.176 99 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.232 99 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.232 99 G C -0.150 174.611 174.900 -0.233 0.000 0.986 99 G CA -0.427 44.564 45.100 -0.182 0.000 0.643 99 G HN 0.257 nan 8.290 nan 0.000 0.522 100 Y N 0.058 120.263 120.300 -0.160 0.000 2.326 100 Y HA 0.563 5.113 4.550 -0.000 0.000 0.333 100 Y C 1.386 177.172 175.900 -0.189 0.000 1.240 100 Y CA -0.326 57.683 58.100 -0.152 0.000 1.365 100 Y CB 0.629 38.980 38.460 -0.182 0.000 1.289 100 Y HN 0.099 nan 8.280 nan 0.000 0.548 101 I N 3.314 123.916 120.570 0.053 0.000 2.281 101 I HA 0.129 4.298 4.170 -0.000 0.000 0.293 101 I C -0.925 175.216 176.117 0.041 0.000 1.085 101 I CA -0.374 60.890 61.300 -0.060 0.000 1.257 101 I CB 0.147 38.047 38.000 -0.166 0.000 1.430 101 I HN 0.221 nan 8.210 nan 0.000 0.489 102 V N 7.459 127.317 119.914 -0.092 0.000 2.408 102 V HA 0.344 4.464 4.120 -0.000 0.000 0.267 102 V C 0.409 176.603 176.094 0.167 0.000 1.047 102 V CA -0.486 61.777 62.300 -0.062 0.000 0.937 102 V CB 0.505 32.052 31.823 -0.460 0.000 0.999 102 V HN 0.541 nan 8.190 nan 0.000 0.472 103 K N 1.764 122.322 120.400 0.263 0.000 2.331 103 K HA 0.535 4.855 4.320 -0.000 0.000 0.238 103 K C 0.011 176.838 176.600 0.378 0.000 1.058 103 K CA -0.731 55.744 56.287 0.313 0.000 0.871 103 K CB 1.872 34.577 32.500 0.342 0.000 1.292 103 K HN 0.603 nan 8.250 nan 0.000 0.470 104 T N -0.915 113.826 114.554 0.311 0.000 2.913 104 T HA 0.361 4.710 4.350 -0.000 0.000 0.297 104 T C 0.832 175.680 174.700 0.247 0.000 1.029 104 T CA -0.060 62.201 62.100 0.268 0.000 1.104 104 T CB 0.376 69.346 68.868 0.171 0.000 0.964 104 T HN 0.578 nan 8.240 nan 0.000 0.532 105 G N 3.470 112.383 108.800 0.188 0.000 3.575 105 G HA2 0.184 4.144 3.960 -0.000 0.000 0.273 105 G HA3 0.184 4.144 3.960 -0.000 0.000 0.273 105 G C 1.156 176.185 174.900 0.214 0.000 1.053 105 G CA -0.120 45.129 45.100 0.248 0.000 0.803 105 G HN 0.693 nan 8.290 nan 0.000 0.528 106 L N 0.897 122.185 121.223 0.109 0.000 1.997 106 L HA -0.111 4.229 4.340 -0.000 0.000 0.216 106 L C 2.643 179.525 176.870 0.020 0.000 1.074 106 L CA 2.074 56.940 54.840 0.043 0.000 0.763 106 L CB -0.184 41.887 42.059 0.019 0.000 0.890 106 L HN 0.133 nan 8.230 nan 0.000 0.434 107 K N -1.613 118.763 120.400 -0.040 0.000 2.286 107 K HA -0.208 4.112 4.320 -0.000 0.000 0.203 107 K C 1.149 177.545 176.600 -0.339 0.000 1.045 107 K CA 1.781 57.919 56.287 -0.249 0.000 0.935 107 K CB -0.218 32.017 32.500 -0.442 0.000 0.737 107 K HN 0.486 nan 8.250 nan 0.000 0.460 108 Y N -1.143 119.181 120.300 0.040 0.000 2.531 108 Y HA 0.236 4.786 4.550 -0.000 0.000 0.249 108 Y C 1.236 177.180 175.900 0.073 0.000 1.168 108 Y CA -0.021 58.116 58.100 0.061 0.000 1.226 108 Y CB 0.992 39.505 38.460 0.088 0.000 1.177 108 Y HN 0.111 nan 8.280 nan 0.000 0.527 109 G N 0.452 109.342 108.800 0.149 0.000 2.143 109 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.248 109 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.248 109 G C 0.234 175.143 174.900 0.016 0.000 0.991 109 G CA 0.134 45.276 45.100 0.070 0.000 0.689 109 G HN 0.663 nan 8.290 nan 0.000 0.522 110 A N -0.919 121.933 122.820 0.053 0.000 2.288 110 A HA 0.766 5.086 4.320 -0.000 0.000 0.328 110 A C 0.990 178.473 177.584 -0.167 0.000 1.123 110 A CA 0.413 52.400 52.037 -0.084 0.000 0.861 110 A CB 0.827 19.887 19.000 0.099 0.000 1.272 110 A HN 0.005 nan 8.150 nan 0.000 0.490 111 D N -0.542 119.649 120.400 -0.348 0.000 2.085 111 D HA 0.087 4.727 4.640 -0.000 0.000 0.199 111 D C -0.230 175.679 176.300 -0.652 0.000 0.981 111 D CA 1.842 55.443 54.000 -0.665 0.000 0.834 111 D CB -0.054 40.127 40.800 -1.031 0.000 0.992 111 D HN 0.426 nan 8.370 nan 0.000 0.457 112 F N -0.950 119.030 119.950 0.051 0.000 2.640 112 F HA 0.436 4.963 4.527 -0.000 0.000 0.324 112 F C 0.237 176.084 175.800 0.078 0.000 1.077 112 F CA -1.269 56.781 58.000 0.084 0.000 0.965 112 F CB 1.337 40.383 39.000 0.077 0.000 1.351 112 F HN -0.333 nan 8.300 nan 0.000 0.487 113 R N 1.330 122.009 120.500 0.298 0.000 2.574 113 R HA 0.831 5.171 4.340 -0.000 0.000 0.288 113 R C -2.437 173.920 176.300 0.095 0.000 1.004 113 R CA -0.675 55.499 56.100 0.124 0.000 0.895 113 R CB 1.566 31.921 30.300 0.091 0.000 1.191 113 R HN 0.758 nan 8.270 nan 0.000 0.444 114 L N 2.991 124.217 121.223 0.005 0.000 2.342 114 L HA 0.581 4.921 4.340 -0.000 0.000 0.271 114 L C -1.032 175.836 176.870 -0.003 0.000 1.008 114 L CA -1.228 53.635 54.840 0.039 0.000 0.818 114 L CB 1.474 43.482 42.059 -0.086 0.000 1.296 114 L HN 0.573 nan 8.230 nan 0.000 0.427 115 Y N -0.171 120.207 120.300 0.130 0.000 2.509 115 Y HA 0.353 4.903 4.550 -0.000 0.000 0.341 115 Y C 0.350 176.329 175.900 0.132 0.000 1.038 115 Y CA -0.963 57.195 58.100 0.096 0.000 1.089 115 Y CB 1.475 39.927 38.460 -0.014 0.000 1.241 115 Y HN 0.449 nan 8.280 nan 0.000 0.468 116 E N 1.781 122.120 120.200 0.232 0.000 2.404 116 E HA -0.009 4.340 4.350 -0.000 0.000 0.261 116 E C 1.159 177.743 176.600 -0.027 0.000 1.074 116 E CA -0.169 56.269 56.400 0.063 0.000 0.917 116 E CB 0.610 30.331 29.700 0.035 0.000 0.965 116 E HN 0.715 nan 8.360 nan 0.000 0.433 117 R N 1.854 122.266 120.500 -0.147 0.000 2.139 117 R HA -0.137 4.203 4.340 -0.000 0.000 0.243 117 R C 1.231 177.485 176.300 -0.077 0.000 1.145 117 R CA 1.876 57.898 56.100 -0.130 0.000 0.976 117 R CB -0.320 29.885 30.300 -0.159 0.000 0.866 117 R HN 0.499 nan 8.270 nan 0.000 0.449 118 G N -0.189 108.579 108.800 -0.054 0.000 3.523 118 G HA2 0.430 4.390 3.960 -0.000 0.000 0.270 118 G HA3 0.430 4.390 3.960 -0.000 0.000 0.270 118 G C -0.215 174.677 174.900 -0.014 0.000 1.134 118 G CA 0.073 45.158 45.100 -0.026 0.000 0.825 118 G HN 0.461 nan 8.290 nan 0.000 0.534 119 A N 0.602 123.410 122.820 -0.021 0.000 2.340 119 A HA 0.500 4.820 4.320 -0.000 0.000 0.268 119 A C 0.219 177.773 177.584 -0.052 0.000 1.100 119 A CA -0.585 51.457 52.037 0.009 0.000 0.803 119 A CB 0.502 19.573 19.000 0.120 0.000 1.043 119 A HN 0.200 nan 8.150 nan 0.000 0.488 120 N N 2.587 121.280 118.700 -0.011 0.000 2.801 120 N HA 0.075 4.815 4.740 -0.000 0.000 0.235 120 N C 0.915 176.390 175.510 -0.059 0.000 1.069 120 N CA -0.470 52.570 53.050 -0.016 0.000 0.946 120 N CB 0.212 38.705 38.487 0.010 0.000 1.212 120 N HN 0.669 nan 8.380 nan 0.000 0.509 121 I N -0.983 119.442 120.570 -0.240 0.000 2.761 121 I HA -0.155 4.014 4.170 -0.000 0.000 0.266 121 I C 0.373 176.400 176.117 -0.151 0.000 1.239 121 I CA 1.274 62.286 61.300 -0.480 0.000 1.451 121 I CB 0.154 37.499 38.000 -1.092 0.000 1.096 121 I HN 0.152 nan 8.210 nan 0.000 0.465 122 D N 1.743 122.111 120.400 -0.054 0.000 2.213 122 D HA -0.075 4.565 4.640 -0.000 0.000 0.205 122 D C 1.821 178.123 176.300 0.002 0.000 0.961 122 D CA 1.117 55.112 54.000 -0.007 0.000 0.853 122 D CB 0.248 41.050 40.800 0.003 0.000 0.967 122 D HN 0.431 nan 8.370 nan 0.000 0.496 123 K N 0.281 120.679 120.400 -0.003 0.000 2.313 123 K HA 0.142 4.461 4.320 -0.000 0.000 0.197 123 K C 0.646 177.223 176.600 -0.039 0.000 1.061 123 K CA 0.225 56.500 56.287 -0.020 0.000 0.980 123 K CB 0.540 33.032 32.500 -0.013 0.000 0.888 123 K HN -0.034 nan 8.250 nan 0.000 0.502 124 E N -0.320 119.898 120.200 0.030 0.000 2.314 124 E HA 0.205 4.555 4.350 -0.000 0.000 0.262 124 E C -0.803 175.918 176.600 0.202 0.000 1.093 124 E CA -0.237 56.212 56.400 0.082 0.000 0.908 124 E CB 0.858 30.657 29.700 0.164 0.000 1.091 124 E HN 0.156 nan 8.360 nan 0.000 0.425 125 H N -0.569 118.589 119.070 0.147 0.000 2.502 125 H HA 0.291 4.847 4.556 -0.000 0.000 0.338 125 H C -0.320 174.875 175.328 -0.222 0.000 1.155 125 H CA -0.985 55.088 56.048 0.042 0.000 1.237 125 H CB 1.282 31.039 29.762 -0.008 0.000 1.534 125 H HN 0.492 nan 8.280 nan 0.000 0.523 126 S N 1.090 116.545 115.700 -0.409 0.000 2.572 126 S HA -0.013 4.457 4.470 -0.000 0.000 0.279 126 S C 0.855 175.242 174.600 -0.356 0.000 1.341 126 S CA -0.690 57.025 58.200 -0.809 0.000 1.043 126 S CB 1.462 64.252 63.200 -0.685 0.000 0.887 126 S HN 0.439 nan 8.310 nan 0.000 0.516 127 V N 2.033 121.783 119.914 -0.273 0.000 3.644 127 V HA 0.359 4.479 4.120 -0.000 0.000 0.267 127 V C -1.086 174.772 176.094 -0.393 0.000 1.277 127 V CA 0.455 62.603 62.300 -0.254 0.000 1.096 127 V CB -0.620 31.102 31.823 -0.169 0.000 0.828 127 V HN 0.840 nan 8.190 nan 0.000 0.446 128 Y N -0.767 119.422 120.300 -0.184 0.000 2.512 128 Y HA 0.691 5.241 4.550 -0.000 0.000 0.348 128 Y C -0.639 175.175 175.900 -0.142 0.000 0.990 128 Y CA -1.077 56.929 58.100 -0.158 0.000 1.033 128 Y CB 2.016 40.366 38.460 -0.184 0.000 1.259 128 Y HN -0.077 nan 8.280 nan 0.000 0.461 129 L N 2.780 124.080 121.223 0.129 0.000 2.362 129 L HA 0.737 5.076 4.340 -0.000 0.000 0.275 129 L C -1.122 175.980 176.870 0.386 0.000 0.998 129 L CA -0.810 54.118 54.840 0.145 0.000 0.820 129 L CB 1.868 43.954 42.059 0.045 0.000 1.270 129 L HN 0.391 nan 8.230 nan 0.000 0.415 130 V N 3.534 123.645 119.914 0.329 0.000 2.604 130 V HA 0.595 4.715 4.120 -0.000 0.000 0.305 130 V C -0.387 175.717 176.094 0.017 0.000 1.043 130 V CA -0.950 61.533 62.300 0.305 0.000 0.888 130 V CB 2.073 34.089 31.823 0.323 0.000 0.995 130 V HN 0.648 nan 8.190 nan 0.000 0.429 131 K N 2.578 122.901 120.400 -0.128 0.000 2.397 131 K HA 0.769 5.089 4.320 -0.000 0.000 0.253 131 K C -1.456 175.028 176.600 -0.193 0.000 0.932 131 K CA -0.478 55.539 56.287 -0.451 0.000 0.795 131 K CB 2.180 34.085 32.500 -0.992 0.000 1.159 131 K HN 0.510 nan 8.250 nan 0.000 0.424 132 V N 4.380 124.078 119.914 -0.359 0.000 2.612 132 V HA 0.608 4.728 4.120 -0.000 0.000 0.301 132 V C -0.780 175.031 176.094 -0.471 0.000 1.046 132 V CA -0.585 61.584 62.300 -0.219 0.000 0.946 132 V CB 0.956 32.691 31.823 -0.147 0.000 1.003 132 V HN 0.612 nan 8.190 nan 0.000 0.459 133 F N 3.157 123.051 119.950 -0.093 0.000 2.619 133 F HA 0.578 5.105 4.527 -0.000 0.000 0.308 133 F C -2.652 173.104 175.800 -0.074 0.000 1.097 133 F CA -2.100 55.843 58.000 -0.095 0.000 0.953 133 F CB 2.765 41.676 39.000 -0.149 0.000 1.287 133 F HN 0.273 nan 8.300 nan 0.000 0.446 134 P HA 0.186 nan 4.420 nan 0.000 0.292 134 P C 0.188 177.522 177.300 0.057 0.000 1.326 134 P CA -0.125 63.020 63.100 0.074 0.000 0.787 134 P CB 1.688 33.424 31.700 0.059 0.000 0.903 135 E N 2.665 122.878 120.200 0.021 0.000 2.070 135 E HA -0.181 4.169 4.350 -0.000 0.000 0.197 135 E C 0.019 176.607 176.600 -0.021 0.000 1.004 135 E CA 1.226 57.611 56.400 -0.026 0.000 0.805 135 E CB 0.098 29.788 29.700 -0.017 0.000 0.744 135 E HN 0.509 nan 8.360 nan 0.000 0.451 136 D N 0.799 121.204 120.400 0.008 0.000 3.085 136 D HA 0.110 4.750 4.640 -0.000 0.000 0.243 136 D C -0.653 175.666 176.300 0.032 0.000 1.232 136 D CA 0.168 54.177 54.000 0.015 0.000 0.913 136 D CB 0.688 41.498 40.800 0.018 0.000 1.108 136 D HN -0.130 nan 8.370 nan 0.000 0.468 137 S N -0.030 115.697 115.700 0.044 0.000 2.540 137 S HA 0.289 4.759 4.470 -0.000 0.000 0.275 137 S C -0.160 174.508 174.600 0.113 0.000 1.123 137 S CA -0.839 57.404 58.200 0.072 0.000 0.907 137 S CB 2.333 65.584 63.200 0.084 0.000 1.081 137 S HN 0.292 nan 8.310 nan 0.000 0.476 138 S N 2.594 118.363 115.700 0.115 0.000 2.549 138 S HA 0.620 5.090 4.470 -0.000 0.000 0.279 138 S C -0.431 174.308 174.600 0.232 0.000 1.321 138 S CA -0.287 58.003 58.200 0.151 0.000 1.054 138 S CB -0.297 62.950 63.200 0.077 0.000 0.899 138 S HN 0.649 nan 8.310 nan 0.000 0.497 139 F N 2.488 122.439 119.950 0.002 0.000 2.650 139 F HA 0.780 5.306 4.527 -0.000 0.000 0.320 139 F C -1.835 173.963 175.800 -0.002 0.000 1.091 139 F CA -1.781 56.230 58.000 0.018 0.000 0.962 139 F CB 0.818 39.817 39.000 -0.001 0.000 1.363 139 F HN 0.501 nan 8.300 nan 0.000 0.482 140 L N 3.009 123.836 121.223 -0.660 0.000 2.329 140 L HA 0.397 4.737 4.340 -0.000 0.000 0.279 140 L C 0.806 177.188 176.870 -0.814 0.000 1.014 140 L CA -0.938 53.484 54.840 -0.697 0.000 0.814 140 L CB 2.039 43.943 42.059 -0.259 0.000 1.257 140 L HN 0.845 nan 8.230 nan 0.000 0.424 141 L N 1.212 122.015 121.223 -0.700 0.000 2.127 141 L HA -0.219 4.121 4.340 -0.000 0.000 0.211 141 L C 2.467 179.332 176.870 -0.009 0.000 1.089 141 L CA 1.495 56.187 54.840 -0.248 0.000 0.757 141 L CB -0.353 41.633 42.059 -0.122 0.000 0.899 141 L HN 0.878 nan 8.230 nan 0.000 0.434 142 S N -0.978 114.697 115.700 -0.041 0.000 2.465 142 S HA -0.202 4.268 4.470 -0.000 0.000 0.241 142 S C 1.613 176.274 174.600 0.102 0.000 1.000 142 S CA 1.080 59.298 58.200 0.030 0.000 0.964 142 S CB -0.389 62.813 63.200 0.004 0.000 0.763 142 S HN 0.531 nan 8.310 nan 0.000 0.512 143 E N 0.828 121.115 120.200 0.145 0.000 2.208 143 E HA 0.065 4.415 4.350 -0.000 0.000 0.193 143 E C 1.769 178.577 176.600 0.347 0.000 0.988 143 E CA 0.961 57.523 56.400 0.269 0.000 0.828 143 E CB -0.158 29.791 29.700 0.414 0.000 0.763 143 E HN 0.559 nan 8.360 nan 0.000 0.478 144 L N -0.558 120.856 121.223 0.319 0.000 2.316 144 L HA 0.011 4.350 4.340 -0.000 0.000 0.207 144 L C 2.533 179.568 176.870 0.274 0.000 1.070 144 L CA 0.523 55.553 54.840 0.317 0.000 0.820 144 L CB -0.152 42.031 42.059 0.207 0.000 0.992 144 L HN 0.052 nan 8.230 nan 0.000 0.466 145 T N -0.028 114.641 114.554 0.191 0.000 2.699 145 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 145 T C 1.722 176.492 174.700 0.118 0.000 1.036 145 T CA 1.837 64.013 62.100 0.128 0.000 1.147 145 T CB -0.258 68.663 68.868 0.088 0.000 0.862 145 T HN 0.540 nan 8.240 nan 0.000 0.446 146 G N -0.263 108.626 108.800 0.148 0.000 2.403 146 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.216 146 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.216 146 G C 1.337 176.360 174.900 0.205 0.000 1.154 146 G CA 0.335 45.517 45.100 0.137 0.000 0.784 146 G HN 0.494 nan 8.290 nan 0.000 0.538 147 F N 1.814 121.819 119.950 0.092 0.000 2.102 147 F HA -0.081 4.446 4.527 -0.000 0.000 0.298 147 F C 2.618 178.469 175.800 0.085 0.000 1.105 147 F CA 0.997 59.057 58.000 0.100 0.000 1.239 147 F CB -0.576 38.509 39.000 0.141 0.000 0.991 147 F HN 0.009 nan 8.300 nan 0.000 0.474 148 V N 0.836 120.747 119.914 -0.004 0.000 2.332 148 V HA -0.324 3.796 4.120 -0.000 0.000 0.248 148 V C 2.601 178.646 176.094 -0.081 0.000 1.055 148 V CA 2.228 64.450 62.300 -0.130 0.000 1.038 148 V CB -0.825 30.993 31.823 -0.008 0.000 0.651 148 V HN 0.232 nan 8.190 nan 0.000 0.450 149 R N 0.298 120.790 120.500 -0.012 0.000 2.082 149 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 149 R C 2.173 178.499 176.300 0.043 0.000 1.136 149 R CA 2.056 58.161 56.100 0.008 0.000 0.935 149 R CB -1.325 28.976 30.300 0.001 0.000 0.842 149 R HN 0.289 nan 8.270 nan 0.000 0.430 150 V N 0.891 120.837 119.914 0.054 0.000 2.287 150 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 150 V C 2.299 178.397 176.094 0.007 0.000 1.053 150 V CA 2.212 64.558 62.300 0.076 0.000 1.027 150 V CB -0.952 30.973 31.823 0.169 0.000 0.646 150 V HN 0.581 nan 8.190 nan 0.000 0.447 151 A N -1.449 121.307 122.820 -0.106 0.000 1.948 151 A HA -0.337 3.983 4.320 -0.000 0.000 0.220 151 A C 2.207 179.727 177.584 -0.106 0.000 1.177 151 A CA 2.336 54.250 52.037 -0.206 0.000 0.636 151 A CB -0.920 17.828 19.000 -0.420 0.000 0.815 151 A HN 0.791 nan 8.150 nan 0.000 0.449 152 H N 0.471 119.460 119.070 -0.135 0.000 2.284 152 H HA -0.119 4.436 4.556 -0.000 0.000 0.304 152 H C 2.567 177.853 175.328 -0.071 0.000 1.069 152 H CA 2.124 58.114 56.048 -0.096 0.000 1.327 152 H CB -0.024 29.691 29.762 -0.078 0.000 1.387 152 H HN 0.607 nan 8.280 nan 0.000 0.498 153 S N 0.375 116.002 115.700 -0.121 0.000 2.365 153 S HA -0.157 4.313 4.470 -0.000 0.000 0.225 153 S C 2.125 176.641 174.600 -0.140 0.000 1.039 153 S CA 1.454 59.565 58.200 -0.149 0.000 1.033 153 S CB -1.195 61.989 63.200 -0.028 0.000 0.887 153 S HN 0.257 nan 8.310 nan 0.000 0.447 154 V N 2.269 122.135 119.914 -0.080 0.000 3.592 154 V HA 0.202 4.322 4.120 -0.000 0.000 0.272 154 V C 0.219 176.221 176.094 -0.153 0.000 1.228 154 V CA 0.061 62.322 62.300 -0.065 0.000 1.173 154 V CB -1.650 30.203 31.823 0.050 0.000 0.873 154 V HN 0.559 nan 8.190 nan 0.000 0.476 155 R N 0.483 120.867 120.500 -0.194 0.000 3.127 155 R HA -0.189 4.151 4.340 -0.000 0.000 0.247 155 R C -0.068 176.118 176.300 -0.189 0.000 0.896 155 R CA 0.696 56.678 56.100 -0.195 0.000 0.624 155 R CB -1.483 28.716 30.300 -0.169 0.000 1.154 155 R HN 0.510 nan 8.270 nan 0.000 0.474 156 K N 0.511 120.790 120.400 -0.202 0.000 2.482 156 K HA 0.409 4.729 4.320 -0.000 0.000 0.257 156 K C -0.444 176.015 176.600 -0.234 0.000 0.969 156 K CA -1.052 55.090 56.287 -0.242 0.000 0.842 156 K CB 2.123 34.444 32.500 -0.299 0.000 1.359 156 K HN -0.024 nan 8.250 nan 0.000 0.441 157 K N 1.741 121.956 120.400 -0.309 0.000 2.185 157 K HA 0.275 4.595 4.320 -0.000 0.000 0.271 157 K C -0.476 176.048 176.600 -0.127 0.000 1.013 157 K CA -0.470 55.639 56.287 -0.298 0.000 0.943 157 K CB 0.464 32.560 32.500 -0.673 0.000 0.998 157 K HN 0.312 nan 8.250 nan 0.000 0.468 158 L N 0.247 121.460 121.223 -0.016 0.000 2.319 158 L HA 0.698 5.038 4.340 -0.000 0.000 0.267 158 L C -1.237 175.787 176.870 0.258 0.000 1.011 158 L CA -0.732 54.135 54.840 0.044 0.000 0.818 158 L CB 1.080 42.919 42.059 -0.367 0.000 1.316 158 L HN 0.418 nan 8.230 nan 0.000 0.432 159 L N 2.978 124.426 121.223 0.374 0.000 2.438 159 L HA 0.550 4.890 4.340 -0.000 0.000 0.270 159 L C -1.015 176.144 176.870 0.481 0.000 0.972 159 L CA -0.372 54.682 54.840 0.357 0.000 0.831 159 L CB 2.230 44.404 42.059 0.192 0.000 1.273 159 L HN 0.622 nan 8.230 nan 0.000 0.405 160 I N 3.194 124.027 120.570 0.440 0.000 2.306 160 I HA 0.409 4.579 4.170 -0.000 0.000 0.288 160 I C 0.395 176.694 176.117 0.304 0.000 1.036 160 I CA -0.297 61.239 61.300 0.394 0.000 1.221 160 I CB 1.617 39.790 38.000 0.290 0.000 1.385 160 I HN 0.617 nan 8.210 nan 0.000 0.472 161 A N 8.502 131.450 122.820 0.214 0.000 2.279 161 A HA 0.649 4.969 4.320 -0.000 0.000 0.306 161 A C -0.224 177.378 177.584 0.030 0.000 1.300 161 A CA -0.274 51.737 52.037 -0.043 0.000 0.925 161 A CB -0.029 18.942 19.000 -0.049 0.000 1.152 161 A HN 0.699 nan 8.150 nan 0.000 0.544 162 I N 3.990 124.559 120.570 -0.002 0.000 2.354 162 I HA 0.249 4.419 4.170 -0.000 0.000 0.286 162 I C -0.658 175.455 176.117 -0.006 0.000 1.007 162 I CA -0.721 60.605 61.300 0.044 0.000 1.167 162 I CB 1.729 39.756 38.000 0.045 0.000 1.320 162 I HN 0.273 nan 8.210 nan 0.000 0.458 163 V N 5.398 125.315 119.914 0.006 0.000 2.383 163 V HA 0.153 4.273 4.120 -0.000 0.000 0.275 163 V C 0.054 176.160 176.094 0.020 0.000 1.036 163 V CA -0.731 61.571 62.300 0.003 0.000 0.889 163 V CB 1.206 33.040 31.823 0.020 0.000 0.985 163 V HN 0.758 nan 8.190 nan 0.000 0.459 164 D N 4.710 125.120 120.400 0.017 0.000 2.433 164 D HA 0.338 4.978 4.640 -0.000 0.000 0.255 164 D C 1.328 177.644 176.300 0.028 0.000 1.226 164 D CA -0.007 54.005 54.000 0.021 0.000 1.015 164 D CB 1.097 41.908 40.800 0.019 0.000 1.091 164 D HN 0.438 nan 8.370 nan 0.000 0.527 165 A N 0.025 122.861 122.820 0.027 0.000 1.986 165 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 165 A C 1.558 179.163 177.584 0.034 0.000 1.171 165 A CA 1.817 53.872 52.037 0.031 0.000 0.640 165 A CB -0.691 18.325 19.000 0.026 0.000 0.811 165 A HN 0.591 nan 8.150 nan 0.000 0.451 166 D N -1.606 118.811 120.400 0.029 0.000 2.363 166 D HA 0.214 4.854 4.640 -0.000 0.000 0.220 166 D C 1.437 177.758 176.300 0.036 0.000 0.994 166 D CA 1.202 55.219 54.000 0.028 0.000 0.890 166 D CB -0.005 40.808 40.800 0.021 0.000 0.906 166 D HN 0.661 nan 8.370 nan 0.000 0.530 167 G N 0.900 109.724 108.800 0.040 0.000 2.157 167 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.239 167 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.239 167 G C -0.204 174.715 174.900 0.032 0.000 0.982 167 G CA -0.261 44.869 45.100 0.050 0.000 0.650 167 G HN 0.214 nan 8.290 nan 0.000 0.527 168 D N 0.350 120.761 120.400 0.018 0.000 2.302 168 D HA 0.507 5.147 4.640 -0.000 0.000 0.248 168 D C 0.718 177.005 176.300 -0.022 0.000 1.094 168 D CA 0.256 54.258 54.000 0.003 0.000 0.897 168 D CB 1.408 42.211 40.800 0.005 0.000 1.200 168 D HN 0.310 nan 8.370 nan 0.000 0.429 169 I N 1.201 121.737 120.570 -0.056 0.000 2.412 169 I HA 0.293 4.463 4.170 -0.000 0.000 0.296 169 I C -0.200 175.792 176.117 -0.208 0.000 0.987 169 I CA -0.829 60.373 61.300 -0.164 0.000 1.180 169 I CB 1.966 39.806 38.000 -0.266 0.000 1.340 169 I HN -0.098 nan 8.210 nan 0.000 0.455 170 V N 6.039 125.802 119.914 -0.252 0.000 2.577 170 V HA 0.379 4.498 4.120 -0.000 0.000 0.303 170 V C -1.010 174.879 176.094 -0.342 0.000 1.042 170 V CA -0.721 61.438 62.300 -0.237 0.000 0.872 170 V CB 1.700 33.436 31.823 -0.145 0.000 0.998 170 V HN 0.403 nan 8.190 nan 0.000 0.423 171 Y N 4.001 124.186 120.300 -0.191 0.000 2.334 171 Y HA 0.695 5.245 4.550 -0.000 0.000 0.328 171 Y C -0.404 175.351 175.900 -0.243 0.000 1.130 171 Y CA -0.367 57.679 58.100 -0.090 0.000 1.163 171 Y CB 1.235 39.642 38.460 -0.088 0.000 1.207 171 Y HN 0.532 nan 8.280 nan 0.000 0.471 172 Y N 0.683 121.077 120.300 0.157 0.000 2.545 172 Y HA 0.317 4.867 4.550 -0.000 0.000 0.348 172 Y C -0.220 175.751 175.900 0.118 0.000 1.002 172 Y CA -1.327 56.830 58.100 0.096 0.000 1.039 172 Y CB 1.890 40.366 38.460 0.027 0.000 1.271 172 Y HN 0.605 nan 8.280 nan 0.000 0.467 173 N N 1.638 120.487 118.700 0.249 0.000 2.432 173 N HA 0.708 5.448 4.740 -0.000 0.000 0.292 173 N C -1.648 173.942 175.510 0.134 0.000 1.193 173 N CA -0.578 52.574 53.050 0.170 0.000 0.878 173 N CB 1.524 40.083 38.487 0.120 0.000 1.252 173 N HN 0.684 nan 8.380 nan 0.000 0.520 174 M N 1.668 121.319 119.600 0.086 0.000 2.322 174 M HA 0.202 4.682 4.480 -0.000 0.000 0.286 174 M C -1.551 174.769 176.300 0.034 0.000 1.111 174 M CA -0.516 54.821 55.300 0.062 0.000 0.941 174 M CB 2.166 34.809 32.600 0.072 0.000 1.671 174 M HN 0.722 nan 8.290 nan 0.000 0.470 175 T N 0.183 114.758 114.554 0.034 0.000 2.893 175 T HA 0.467 4.817 4.350 -0.000 0.000 0.293 175 T C -1.004 173.728 174.700 0.052 0.000 1.027 175 T CA -0.619 61.498 62.100 0.028 0.000 0.988 175 T CB 1.493 70.367 68.868 0.009 0.000 1.043 175 T HN 0.532 nan 8.240 nan 0.000 0.461 176 Y N 2.645 122.895 120.300 -0.084 0.000 2.397 176 Y HA 0.541 5.091 4.550 -0.000 0.000 0.335 176 Y C -0.812 175.046 175.900 -0.071 0.000 1.213 176 Y CA -0.439 57.611 58.100 -0.084 0.000 1.391 176 Y CB 0.569 38.949 38.460 -0.134 0.000 1.293 176 Y HN 0.669 nan 8.280 nan 0.000 0.557 177 V N 6.864 126.363 119.914 -0.691 0.000 2.733 177 V HA 0.326 4.446 4.120 -0.000 0.000 0.306 177 V C -0.928 174.791 176.094 -0.626 0.000 1.084 177 V CA -1.319 60.678 62.300 -0.505 0.000 0.905 177 V CB 2.130 33.805 31.823 -0.246 0.000 1.010 177 V HN 0.591 nan 8.190 nan 0.000 0.424 178 K N 4.163 124.325 120.400 -0.397 0.000 2.484 178 K HA 0.481 4.800 4.320 -0.000 0.000 0.226 178 K C -2.017 174.495 176.600 -0.148 0.000 1.031 178 K CA -1.242 54.887 56.287 -0.263 0.000 1.026 178 K CB 1.269 33.672 32.500 -0.162 0.000 1.412 178 K HN 0.566 nan 8.250 nan 0.000 0.492 179 P HA 0.000 nan 4.420 nan 0.000 0.216 179 P CA 0.000 63.050 63.100 -0.083 0.000 0.800 179 P CB 0.000 31.656 31.700 -0.074 0.000 0.726