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_B 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 0.000 176.606 176.600 0.010 0.000 0.988 9 K CA 0.000 56.292 56.287 0.009 0.000 0.838 9 K CB 0.000 32.517 32.500 0.029 0.000 1.064 10 I N 2.715 123.287 120.570 0.003 0.000 2.932 10 I HA -0.038 4.132 4.170 -0.000 0.000 0.295 10 I C 0.394 176.513 176.117 0.004 0.000 1.227 10 I CA 0.883 62.182 61.300 -0.001 0.000 1.429 10 I CB 0.811 38.807 38.000 -0.006 0.000 1.339 10 I HN 0.524 nan 8.210 nan 0.000 0.589 11 T N 4.089 118.640 114.554 -0.005 0.000 2.859 11 T HA 0.656 5.006 4.350 -0.000 0.000 0.281 11 T C 0.106 174.754 174.700 -0.086 0.000 1.005 11 T CA -0.662 61.437 62.100 -0.002 0.000 1.025 11 T CB 1.691 70.596 68.868 0.061 0.000 0.977 11 T HN 0.846 nan 8.240 nan 0.000 0.458 12 G N 1.237 109.992 108.800 -0.075 0.000 2.619 12 G HA2 0.683 4.643 3.960 -0.000 0.000 0.296 12 G HA3 0.683 4.643 3.960 -0.000 0.000 0.296 12 G C -1.601 173.266 174.900 -0.055 0.000 1.334 12 G CA -0.784 44.227 45.100 -0.148 0.000 0.934 12 G HN 0.676 nan 8.290 nan 0.000 0.476 13 L N 1.496 122.688 121.223 -0.051 0.000 2.325 13 L HA 0.335 4.675 4.340 -0.000 0.000 0.281 13 L C -0.499 176.368 176.870 -0.004 0.000 1.004 13 L CA -0.961 53.914 54.840 0.058 0.000 0.823 13 L CB 1.843 44.036 42.059 0.223 0.000 1.236 13 L HN 0.349 nan 8.230 nan 0.000 0.415 14 L N 4.163 125.357 121.223 -0.048 0.000 2.565 14 L HA 0.106 4.446 4.340 -0.000 0.000 0.275 14 L C -0.062 176.733 176.870 -0.126 0.000 1.137 14 L CA 0.734 55.460 54.840 -0.191 0.000 0.915 14 L CB -0.173 41.577 42.059 -0.515 0.000 1.232 14 L HN 0.455 nan 8.230 nan 0.000 0.473 15 D N 4.507 124.863 120.400 -0.072 0.000 2.434 15 D HA 0.446 5.086 4.640 -0.000 0.000 0.275 15 D C 0.819 177.120 176.300 0.002 0.000 1.172 15 D CA 0.665 54.656 54.000 -0.015 0.000 0.916 15 D CB 0.419 41.214 40.800 -0.007 0.000 1.041 15 D HN 0.778 nan 8.370 nan 0.000 0.501 16 G N 4.188 113.008 108.800 0.033 0.000 2.675 16 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.312 16 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.312 16 G C 0.643 175.595 174.900 0.087 0.000 1.186 16 G CA 0.643 45.798 45.100 0.092 0.000 0.965 16 G HN 0.553 nan 8.290 nan 0.000 0.548 17 D N 1.474 121.883 120.400 0.014 0.000 2.368 17 D HA 0.264 4.904 4.640 -0.000 0.000 0.218 17 D C 1.071 177.363 176.300 -0.013 0.000 1.112 17 D CA 0.284 54.273 54.000 -0.019 0.000 0.834 17 D CB 0.213 40.988 40.800 -0.042 0.000 0.953 17 D HN 0.587 nan 8.370 nan 0.000 0.505 18 R N -0.658 119.838 120.500 -0.006 0.000 2.855 18 R HA 0.668 5.008 4.340 -0.000 0.000 0.266 18 R C -1.391 174.891 176.300 -0.030 0.000 1.034 18 R CA -0.986 55.105 56.100 -0.015 0.000 0.944 18 R CB 2.510 32.804 30.300 -0.010 0.000 1.219 18 R HN -0.140 nan 8.270 nan 0.000 0.474 19 V N 3.059 122.952 119.914 -0.034 0.000 2.525 19 V HA 0.384 4.504 4.120 -0.000 0.000 0.299 19 V C -0.381 175.678 176.094 -0.058 0.000 1.034 19 V CA -0.800 61.468 62.300 -0.054 0.000 0.863 19 V CB 1.943 33.729 31.823 -0.062 0.000 0.999 19 V HN 0.475 nan 8.190 nan 0.000 0.423 20 I N 5.170 125.691 120.570 -0.082 0.000 2.428 20 I HA 0.587 4.757 4.170 -0.000 0.000 0.296 20 I C -0.059 175.820 176.117 -0.397 0.000 0.985 20 I CA -0.679 60.545 61.300 -0.125 0.000 1.260 20 I CB 1.691 39.671 38.000 -0.034 0.000 1.389 20 I HN 0.228 nan 8.210 nan 0.000 0.484 21 V N 6.066 125.751 119.914 -0.383 0.000 2.656 21 V HA 0.377 4.497 4.120 -0.000 0.000 0.307 21 V C -0.021 175.786 176.094 -0.479 0.000 1.051 21 V CA -0.260 61.688 62.300 -0.586 0.000 0.893 21 V CB 1.800 33.488 31.823 -0.224 0.000 0.999 21 V HN 0.655 nan 8.190 nan 0.000 0.426 22 F N -0.121 119.907 119.950 0.130 0.000 2.747 22 F HA 0.345 4.872 4.527 -0.000 0.000 0.305 22 F C 0.916 176.703 175.800 -0.021 0.000 1.065 22 F CA -0.787 57.238 58.000 0.042 0.000 1.230 22 F CB -0.230 38.816 39.000 0.076 0.000 1.027 22 F HN 0.527 nan 8.300 nan 0.000 0.607 23 D N 2.606 123.113 120.400 0.178 0.000 2.648 23 D HA -0.082 4.558 4.640 -0.000 0.000 0.229 23 D C 1.318 177.641 176.300 0.038 0.000 1.119 23 D CA 0.551 54.613 54.000 0.104 0.000 0.850 23 D CB 0.874 41.710 40.800 0.059 0.000 1.169 23 D HN 0.157 nan 8.370 nan 0.000 0.489 24 K N 3.069 123.482 120.400 0.021 0.000 2.002 24 K HA -0.174 4.146 4.320 -0.000 0.000 0.209 24 K C 1.620 178.212 176.600 -0.012 0.000 1.048 24 K CA 0.971 57.254 56.287 -0.006 0.000 0.930 24 K CB -0.017 32.475 32.500 -0.013 0.000 0.714 24 K HN 0.531 nan 8.250 nan 0.000 0.438 25 N N -0.405 118.287 118.700 -0.013 0.000 2.216 25 N HA -0.098 4.642 4.740 -0.000 0.000 0.183 25 N C 1.853 177.344 175.510 -0.030 0.000 1.017 25 N CA 0.913 53.948 53.050 -0.026 0.000 0.861 25 N CB 0.000 38.469 38.487 -0.031 0.000 0.986 25 N HN 0.281 nan 8.380 nan 0.000 0.428 26 G N 1.660 110.446 108.800 -0.022 0.000 2.440 26 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.218 26 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.218 26 G C 1.564 176.455 174.900 -0.015 0.000 1.154 26 G CA 0.464 45.548 45.100 -0.027 0.000 0.767 26 G HN 0.249 nan 8.290 nan 0.000 0.552 27 I N 0.726 121.290 120.570 -0.011 0.000 2.394 27 I HA -0.130 4.040 4.170 -0.000 0.000 0.251 27 I C 2.975 179.095 176.117 0.005 0.000 1.136 27 I CA 1.171 62.472 61.300 0.003 0.000 1.425 27 I CB -0.133 37.866 38.000 -0.001 0.000 1.079 27 I HN 0.298 nan 8.210 nan 0.000 0.425 28 S N 0.991 116.684 115.700 -0.012 0.000 2.368 28 S HA -0.157 4.313 4.470 -0.000 0.000 0.224 28 S C 2.038 176.624 174.600 -0.023 0.000 1.029 28 S CA 1.186 59.373 58.200 -0.022 0.000 0.988 28 S CB -0.035 63.147 63.200 -0.031 0.000 0.838 28 S HN 0.324 nan 8.310 nan 0.000 0.462 29 K N 0.672 121.054 120.400 -0.029 0.000 2.026 29 K HA -0.001 4.319 4.320 -0.000 0.000 0.208 29 K C 2.148 178.778 176.600 0.050 0.000 1.048 29 K CA 1.441 57.701 56.287 -0.045 0.000 0.929 29 K CB -0.460 31.970 32.500 -0.117 0.000 0.713 29 K HN 0.385 nan 8.250 nan 0.000 0.439 30 L N 0.648 121.936 121.223 0.108 0.000 2.141 30 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 30 L C 2.451 179.464 176.870 0.237 0.000 1.094 30 L CA 0.733 55.738 54.840 0.275 0.000 0.763 30 L CB -0.217 41.972 42.059 0.218 0.000 0.908 30 L HN 0.125 nan 8.230 nan 0.000 0.437 31 S N -0.529 115.217 115.700 0.076 0.000 2.428 31 S HA -0.035 4.435 4.470 -0.000 0.000 0.230 31 S C 2.112 176.589 174.600 -0.205 0.000 1.014 31 S CA 0.920 59.099 58.200 -0.035 0.000 0.957 31 S CB 0.054 63.229 63.200 -0.041 0.000 0.784 31 S HN 0.465 nan 8.310 nan 0.000 0.499 32 A N 1.569 124.320 122.820 -0.114 0.000 1.877 32 A HA -0.025 4.295 4.320 -0.000 0.000 0.216 32 A C 2.069 179.553 177.584 -0.166 0.000 1.186 32 A CA 1.074 53.017 52.037 -0.157 0.000 0.620 32 A CB -0.379 18.590 19.000 -0.051 0.000 0.822 32 A HN 0.264 nan 8.150 nan 0.000 0.443 33 R N -1.192 119.333 120.500 0.041 0.000 2.313 33 R HA 0.019 4.359 4.340 -0.000 0.000 0.199 33 R C -0.575 175.682 176.300 -0.073 0.000 0.958 33 R CA 0.488 56.658 56.100 0.116 0.000 1.047 33 R CB -0.621 29.977 30.300 0.498 0.000 0.955 33 R HN 0.769 nan 8.270 nan 0.000 0.481 34 H N -2.070 116.948 119.070 -0.086 0.000 2.889 34 H HA -0.196 4.360 4.556 -0.000 0.000 0.324 34 H C -1.272 173.928 175.328 -0.213 0.000 1.274 34 H CA 0.527 56.484 56.048 -0.152 0.000 1.176 34 H CB -2.101 27.523 29.762 -0.229 0.000 1.479 34 H HN 0.146 nan 8.280 nan 0.000 0.438 35 Y N 0.418 120.815 120.300 0.161 0.000 2.360 35 Y HA 0.493 5.043 4.550 -0.000 0.000 0.337 35 Y C 1.403 177.378 175.900 0.125 0.000 1.039 35 Y CA 0.292 58.491 58.100 0.165 0.000 1.109 35 Y CB 1.729 40.301 38.460 0.186 0.000 1.201 35 Y HN 0.614 nan 8.280 nan 0.000 0.458 36 G N 2.934 111.895 108.800 0.269 0.000 2.801 36 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.244 36 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.244 36 G C -1.049 173.937 174.900 0.143 0.000 1.385 36 G CA -0.453 44.754 45.100 0.177 0.000 0.894 36 G HN 0.884 nan 8.290 nan 0.000 0.562 37 N N -1.495 117.275 118.700 0.116 0.000 2.362 37 N HA 0.531 5.271 4.740 -0.000 0.000 0.298 37 N C -0.544 175.024 175.510 0.097 0.000 1.048 37 N CA -0.980 52.132 53.050 0.103 0.000 0.858 37 N CB 2.510 41.053 38.487 0.093 0.000 1.218 37 N HN 0.503 nan 8.380 nan 0.000 0.488 38 V N 1.653 121.620 119.914 0.088 0.000 2.408 38 V HA 0.130 4.250 4.120 -0.000 0.000 0.267 38 V C -0.181 175.971 176.094 0.096 0.000 1.047 38 V CA -0.199 62.154 62.300 0.088 0.000 0.937 38 V CB 0.327 32.187 31.823 0.062 0.000 0.999 38 V HN 0.698 nan 8.190 nan 0.000 0.472 39 E N 4.763 125.041 120.200 0.131 0.000 2.376 39 E HA 0.499 4.849 4.350 -0.000 0.000 0.236 39 E C 0.812 177.525 176.600 0.188 0.000 0.962 39 E CA 0.381 56.866 56.400 0.141 0.000 0.768 39 E CB 1.314 31.097 29.700 0.138 0.000 1.236 39 E HN 0.880 nan 8.360 nan 0.000 0.431 40 G N 4.568 113.441 108.800 0.122 0.000 2.536 40 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.280 40 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.280 40 G C 0.391 175.306 174.900 0.024 0.000 1.152 40 G CA 0.145 45.303 45.100 0.097 0.000 0.970 40 G HN 0.477 nan 8.290 nan 0.000 0.549 41 N N 1.106 119.747 118.700 -0.098 0.000 2.346 41 N HA 0.512 5.252 4.740 -0.000 0.000 0.225 41 N C -0.560 174.564 175.510 -0.644 0.000 1.144 41 N CA 0.414 53.240 53.050 -0.373 0.000 0.837 41 N CB -0.022 38.156 38.487 -0.516 0.000 1.069 41 N HN 0.339 nan 8.380 nan 0.000 0.487 42 F N -0.505 119.498 119.950 0.088 0.000 2.626 42 F HA 0.490 5.016 4.527 -0.000 0.000 0.311 42 F C -0.540 175.284 175.800 0.039 0.000 1.088 42 F CA -1.137 56.916 58.000 0.087 0.000 0.949 42 F CB 1.514 40.586 39.000 0.119 0.000 1.322 42 F HN -0.268 nan 8.300 nan 0.000 0.461 43 L N 1.323 122.668 121.223 0.203 0.000 2.381 43 L HA 0.659 4.999 4.340 -0.000 0.000 0.274 43 L C -0.824 176.099 176.870 0.087 0.000 0.988 43 L CA -0.193 54.715 54.840 0.114 0.000 0.824 43 L CB 1.686 43.786 42.059 0.068 0.000 1.263 43 L HN 0.583 nan 8.230 nan 0.000 0.410 44 S N 5.382 121.134 115.700 0.087 0.000 2.422 44 S HA 0.641 5.111 4.470 -0.000 0.000 0.308 44 S C -0.540 174.097 174.600 0.062 0.000 1.097 44 S CA -0.569 57.665 58.200 0.057 0.000 1.099 44 S CB 0.271 63.503 63.200 0.052 0.000 0.976 44 S HN 0.532 nan 8.310 nan 0.000 0.471 45 L N 3.973 125.221 121.223 0.042 0.000 2.334 45 L HA 0.548 4.888 4.340 -0.000 0.000 0.275 45 L C 0.842 177.726 176.870 0.022 0.000 1.036 45 L CA -0.757 54.115 54.840 0.052 0.000 0.807 45 L CB 1.765 43.847 42.059 0.039 0.000 1.231 45 L HN 0.690 nan 8.230 nan 0.000 0.438 46 S N 1.065 116.778 115.700 0.021 0.000 2.634 46 S HA 0.238 4.708 4.470 -0.000 0.000 0.261 46 S C 0.869 175.444 174.600 -0.041 0.000 1.271 46 S CA -0.609 57.586 58.200 -0.008 0.000 0.985 46 S CB 0.857 64.054 63.200 -0.005 0.000 0.968 46 S HN 0.465 nan 8.310 nan 0.000 0.568 47 L N 1.133 122.321 121.223 -0.058 0.000 2.093 47 L HA 0.055 4.395 4.340 -0.000 0.000 0.208 47 L C 2.630 179.436 176.870 -0.106 0.000 1.085 47 L CA 1.131 55.920 54.840 -0.085 0.000 0.755 47 L CB -1.157 40.840 42.059 -0.103 0.000 0.904 47 L HN 0.727 nan 8.230 nan 0.000 0.435 48 V N -0.931 118.924 119.914 -0.099 0.000 2.427 48 V HA -0.261 3.858 4.120 -0.000 0.000 0.248 48 V C 2.467 178.459 176.094 -0.170 0.000 1.051 48 V CA 1.432 63.682 62.300 -0.083 0.000 1.048 48 V CB -0.262 31.490 31.823 -0.119 0.000 0.666 48 V HN 0.450 nan 8.190 nan 0.000 0.456 49 E N -0.068 119.987 120.200 -0.241 0.000 2.031 49 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 49 E C 2.327 178.939 176.600 0.020 0.000 0.994 49 E CA 1.378 57.697 56.400 -0.134 0.000 0.800 49 E CB -0.322 29.381 29.700 0.005 0.000 0.752 49 E HN 0.580 nan 8.360 nan 0.000 0.447 50 A N 0.801 123.605 122.820 -0.026 0.000 1.908 50 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 50 A C 2.161 179.711 177.584 -0.056 0.000 1.181 50 A CA 1.132 53.143 52.037 -0.044 0.000 0.627 50 A CB -0.679 18.277 19.000 -0.072 0.000 0.818 50 A HN 0.216 nan 8.150 nan 0.000 0.445 51 L N -2.248 118.918 121.223 -0.095 0.000 2.046 51 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 51 L C 2.599 179.569 176.870 0.166 0.000 1.077 51 L CA 1.879 56.577 54.840 -0.235 0.000 0.747 51 L CB -0.500 41.283 42.059 -0.459 0.000 0.896 51 L HN 0.644 nan 8.230 nan 0.000 0.432 52 Y N -0.401 120.051 120.300 0.252 0.000 2.263 52 Y HA -0.206 4.344 4.550 0.000 0.000 0.292 52 Y C 2.260 178.211 175.900 0.084 0.000 1.130 52 Y CA 1.132 59.435 58.100 0.339 0.000 1.179 52 Y CB 0.119 38.790 38.460 0.351 0.000 0.998 52 Y HN -0.032 nan 8.280 nan 0.000 0.532 53 L N 0.283 121.487 121.223 -0.032 0.000 2.093 53 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 53 L C 2.366 179.147 176.870 -0.149 0.000 1.085 53 L CA 1.557 56.257 54.840 -0.234 0.000 0.755 53 L CB -1.274 40.694 42.059 -0.152 0.000 0.904 53 L HN 0.371 nan 8.230 nan 0.000 0.435 54 I N 0.066 120.616 120.570 -0.032 0.000 2.252 54 I HA -0.323 3.847 4.170 -0.000 0.000 0.245 54 I C 2.394 178.560 176.117 0.081 0.000 1.102 54 I CA 1.366 62.691 61.300 0.042 0.000 1.385 54 I CB -0.324 37.714 38.000 0.064 0.000 1.064 54 I HN 0.460 nan 8.210 nan 0.000 0.414 55 N N 1.644 120.426 118.700 0.136 0.000 2.223 55 N HA -0.192 4.548 4.740 -0.000 0.000 0.185 55 N C 1.925 177.345 175.510 -0.150 0.000 1.016 55 N CA 1.246 54.341 53.050 0.074 0.000 0.863 55 N CB -0.072 38.535 38.487 0.199 0.000 0.983 55 N HN 0.383 nan 8.380 nan 0.000 0.429 56 L N -0.170 120.838 121.223 -0.358 0.000 2.291 56 L HA 0.034 4.373 4.340 -0.000 0.000 0.214 56 L C 1.413 178.186 176.870 -0.161 0.000 1.120 56 L CA 0.987 55.545 54.840 -0.470 0.000 0.799 56 L CB -0.456 40.997 42.059 -1.010 0.000 0.925 56 L HN 0.515 nan 8.230 nan 0.000 0.446 57 G N -1.953 106.827 108.800 -0.034 0.000 2.132 57 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.234 57 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.234 57 G C 0.217 175.281 174.900 0.274 0.000 0.989 57 G CA 0.231 45.397 45.100 0.109 0.000 0.676 57 G HN 0.283 nan 8.290 nan 0.000 0.522 58 W N -0.784 120.471 121.300 -0.074 0.000 2.644 58 W HA 0.631 5.291 4.660 -0.000 0.000 0.279 58 W C 1.362 177.840 176.519 -0.069 0.000 1.164 58 W CA 0.263 57.563 57.345 -0.074 0.000 1.457 58 W CB -0.570 28.824 29.460 -0.110 0.000 1.087 58 W HN 0.329 nan 8.180 nan 0.000 0.573 59 L N 1.220 122.542 121.223 0.165 0.000 2.375 59 L HA 0.404 4.744 4.340 -0.000 0.000 0.268 59 L C -0.167 176.728 176.870 0.043 0.000 1.058 59 L CA -0.565 54.316 54.840 0.068 0.000 0.803 59 L CB 1.418 43.488 42.059 0.018 0.000 1.212 59 L HN 0.003 nan 8.230 nan 0.000 0.451 60 E N 2.726 122.940 120.200 0.023 0.000 2.263 60 E HA 0.568 4.918 4.350 -0.000 0.000 0.268 60 E C -2.081 174.522 176.600 0.005 0.000 0.884 60 E CA -0.750 55.663 56.400 0.021 0.000 0.766 60 E CB 1.892 31.610 29.700 0.029 0.000 1.196 60 E HN 0.441 nan 8.360 nan 0.000 0.416 61 V N 5.021 124.934 119.914 -0.002 0.000 2.409 61 V HA 0.397 4.517 4.120 -0.000 0.000 0.291 61 V C -0.425 175.671 176.094 0.003 0.000 1.020 61 V CA -0.799 61.491 62.300 -0.016 0.000 0.848 61 V CB 1.417 33.207 31.823 -0.055 0.000 0.990 61 V HN 0.633 nan 8.190 nan 0.000 0.430 62 K N 3.780 124.196 120.400 0.027 0.000 2.208 62 K HA 0.586 4.906 4.320 -0.000 0.000 0.247 62 K C -0.444 176.216 176.600 0.100 0.000 0.953 62 K CA -0.751 55.571 56.287 0.057 0.000 0.837 62 K CB 2.227 34.765 32.500 0.064 0.000 1.131 62 K HN 0.486 nan 8.250 nan 0.000 0.431 63 Y N 1.459 121.712 120.300 -0.079 0.000 2.972 63 Y HA 0.225 4.775 4.550 -0.000 0.000 0.211 63 Y C 1.055 176.908 175.900 -0.077 0.000 0.969 63 Y CA 0.761 58.789 58.100 -0.121 0.000 1.574 63 Y CB -0.008 38.326 38.460 -0.210 0.000 1.364 63 Y HN 0.429 nan 8.280 nan 0.000 0.467 64 K N 0.765 121.040 120.400 -0.209 0.000 2.139 64 K HA 0.107 4.427 4.320 -0.000 0.000 0.217 64 K C 0.343 176.875 176.600 -0.113 0.000 1.025 64 K CA 0.775 56.886 56.287 -0.292 0.000 0.947 64 K CB -1.069 31.184 32.500 -0.411 0.000 0.897 64 K HN 0.350 nan 8.250 nan 0.000 0.457 65 D N 0.577 120.927 120.400 -0.084 0.000 2.356 65 D HA -0.062 4.578 4.640 -0.000 0.000 0.258 65 D C 0.773 177.067 176.300 -0.010 0.000 1.279 65 D CA -0.163 53.813 54.000 -0.041 0.000 1.016 65 D CB 0.019 40.800 40.800 -0.032 0.000 1.107 65 D HN 0.141 nan 8.370 nan 0.000 0.544 66 N N -0.728 117.972 118.700 -0.001 0.000 2.467 66 N HA -0.086 4.654 4.740 -0.000 0.000 0.184 66 N C -0.460 175.061 175.510 0.018 0.000 1.106 66 N CA -0.020 53.038 53.050 0.014 0.000 0.892 66 N CB 0.144 38.638 38.487 0.011 0.000 0.969 66 N HN 0.202 nan 8.380 nan 0.000 0.454 67 K N 2.295 122.703 120.400 0.012 0.000 2.338 67 K HA 0.244 4.564 4.320 -0.000 0.000 0.290 67 K C -2.582 174.033 176.600 0.025 0.000 1.069 67 K CA -1.518 54.779 56.287 0.017 0.000 0.941 67 K CB 0.690 33.197 32.500 0.012 0.000 1.023 67 K HN 0.067 nan 8.250 nan 0.000 0.477 68 P HA 0.099 nan 4.420 nan 0.000 0.271 68 P C 0.007 177.326 177.300 0.031 0.000 1.218 68 P CA -0.313 62.805 63.100 0.031 0.000 0.780 68 P CB 0.502 32.220 31.700 0.031 0.000 0.901 69 L N 1.050 122.289 121.223 0.027 0.000 2.452 69 L HA 0.212 4.552 4.340 -0.000 0.000 0.267 69 L C 1.231 178.122 176.870 0.034 0.000 1.188 69 L CA -0.144 54.712 54.840 0.027 0.000 0.821 69 L CB 0.099 42.159 42.059 0.003 0.000 1.102 69 L HN 0.473 nan 8.230 nan 0.000 0.470 70 S N 0.535 116.267 115.700 0.053 0.000 2.672 70 S HA 0.209 4.679 4.470 -0.000 0.000 0.276 70 S C 0.763 175.432 174.600 0.115 0.000 1.207 70 S CA -0.638 57.614 58.200 0.086 0.000 1.002 70 S CB 0.895 64.148 63.200 0.088 0.000 0.998 70 S HN 0.534 nan 8.310 nan 0.000 0.542 71 F N 1.473 121.426 119.950 0.005 0.000 2.091 71 F HA -0.155 4.373 4.527 0.000 0.000 0.299 71 F C 2.484 178.303 175.800 0.032 0.000 1.103 71 F CA 2.389 60.391 58.000 0.002 0.000 1.228 71 F CB -0.519 38.467 39.000 -0.024 0.000 0.984 71 F HN 0.962 nan 8.300 nan 0.000 0.477 72 E N -0.060 120.345 120.200 0.342 0.000 2.085 72 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 72 E C 2.081 178.784 176.600 0.172 0.000 0.994 72 E CA 1.814 58.357 56.400 0.238 0.000 0.801 72 E CB -0.336 29.446 29.700 0.136 0.000 0.743 72 E HN 0.607 nan 8.360 nan 0.000 0.453 73 E N -0.068 120.203 120.200 0.119 0.000 2.051 73 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 73 E C 2.050 178.697 176.600 0.078 0.000 0.991 73 E CA 1.243 57.699 56.400 0.094 0.000 0.799 73 E CB -0.144 29.597 29.700 0.069 0.000 0.748 73 E HN 0.249 nan 8.360 nan 0.000 0.449 74 L N -0.130 121.098 121.223 0.007 0.000 2.141 74 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 74 L C 2.021 178.858 176.870 -0.055 0.000 1.094 74 L CA 1.550 56.358 54.840 -0.054 0.000 0.763 74 L CB -0.404 41.552 42.059 -0.171 0.000 0.908 74 L HN 0.187 nan 8.230 nan 0.000 0.437 75 Y N 0.392 120.585 120.300 -0.178 0.000 2.163 75 Y HA -0.244 4.306 4.550 0.000 0.000 0.288 75 Y C 2.487 178.357 175.900 -0.051 0.000 1.136 75 Y CA 2.037 60.041 58.100 -0.161 0.000 1.147 75 Y CB -0.046 38.359 38.460 -0.093 0.000 0.987 75 Y HN 0.264 nan 8.280 nan 0.000 0.509 76 E N -1.055 119.273 120.200 0.213 0.000 2.130 76 E HA -0.287 4.063 4.350 -0.000 0.000 0.196 76 E C 1.865 178.504 176.600 0.064 0.000 0.998 76 E CA 1.828 58.320 56.400 0.153 0.000 0.806 76 E CB -0.479 29.312 29.700 0.153 0.000 0.738 76 E HN 0.675 nan 8.360 nan 0.000 0.459 77 Y N 0.113 120.375 120.300 -0.063 0.000 2.220 77 Y HA -0.067 4.483 4.550 -0.000 0.000 0.291 77 Y C 2.024 177.827 175.900 -0.162 0.000 1.129 77 Y CA 1.376 59.416 58.100 -0.100 0.000 1.161 77 Y CB -0.413 37.967 38.460 -0.135 0.000 0.997 77 Y HN 0.026 nan 8.280 nan 0.000 0.522 78 A N 1.595 124.260 122.820 -0.258 0.000 1.930 78 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 78 A C 2.235 179.576 177.584 -0.405 0.000 1.175 78 A CA 1.619 53.424 52.037 -0.386 0.000 0.627 78 A CB -0.750 18.058 19.000 -0.319 0.000 0.815 78 A HN 0.656 nan 8.150 nan 0.000 0.443 79 R N -0.230 120.017 120.500 -0.421 0.000 2.159 79 R HA -0.083 4.257 4.340 -0.000 0.000 0.237 79 R C 0.840 177.007 176.300 -0.222 0.000 1.131 79 R CA 1.834 57.732 56.100 -0.337 0.000 0.982 79 R CB -0.674 29.468 30.300 -0.262 0.000 0.868 79 R HN 0.516 nan 8.270 nan 0.000 0.453 80 N N -0.341 118.214 118.700 -0.243 0.000 2.268 80 N HA 0.091 4.831 4.740 -0.000 0.000 0.204 80 N C 0.240 175.595 175.510 -0.259 0.000 1.124 80 N CA -0.106 52.822 53.050 -0.203 0.000 0.838 80 N CB 1.159 39.548 38.487 -0.163 0.000 0.994 80 N HN 0.014 nan 8.380 nan 0.000 0.489 81 V N -0.925 118.798 119.914 -0.319 0.000 3.102 81 V HA 0.109 4.229 4.120 -0.000 0.000 0.225 81 V C 0.512 176.479 176.094 -0.212 0.000 1.301 81 V CA 0.142 62.258 62.300 -0.307 0.000 1.308 81 V CB 0.434 31.974 31.823 -0.471 0.000 1.129 81 V HN 0.132 nan 8.190 nan 0.000 0.502 82 E N 1.249 121.319 120.200 -0.217 0.000 2.280 82 E HA 0.288 4.638 4.350 -0.000 0.000 0.264 82 E C -0.237 176.282 176.600 -0.136 0.000 1.064 82 E CA -0.482 55.823 56.400 -0.159 0.000 0.900 82 E CB 0.948 30.553 29.700 -0.158 0.000 1.123 82 E HN 0.419 nan 8.360 nan 0.000 0.418 83 E N 2.864 123.001 120.200 -0.104 0.000 2.202 83 E HA 0.231 4.581 4.350 -0.000 0.000 0.272 83 E C -0.697 175.858 176.600 -0.076 0.000 0.951 83 E CA -0.491 55.858 56.400 -0.085 0.000 0.813 83 E CB 0.973 30.628 29.700 -0.074 0.000 1.151 83 E HN 0.713 nan 8.360 nan 0.000 0.398 84 R N 1.396 121.862 120.500 -0.057 0.000 3.627 84 R HA -0.233 4.107 4.340 -0.000 0.000 0.281 84 R C 1.239 177.533 176.300 -0.011 0.000 1.140 84 R CA 0.611 56.690 56.100 -0.035 0.000 0.761 84 R CB -2.070 28.192 30.300 -0.064 0.000 1.181 84 R HN 0.565 nan 8.270 nan 0.000 0.472 85 L N 0.216 121.416 121.223 -0.038 0.000 2.021 85 L HA -0.258 4.082 4.340 -0.000 0.000 0.215 85 L C 2.321 179.256 176.870 0.107 0.000 1.074 85 L CA 2.559 57.375 54.840 -0.040 0.000 0.760 85 L CB -0.745 41.178 42.059 -0.226 0.000 0.889 85 L HN 0.617 nan 8.230 nan 0.000 0.433 86 C N -1.402 117.997 119.300 0.164 0.000 2.435 86 C HA -0.077 4.383 4.460 -0.000 0.000 0.279 86 C C 2.706 177.853 174.990 0.262 0.000 1.321 86 C CA 0.695 59.903 59.018 0.316 0.000 1.752 86 C CB -1.115 26.810 27.740 0.307 0.000 1.959 86 C HN 0.640 nan 8.230 nan 0.000 0.500 87 L N 1.615 122.932 121.223 0.156 0.000 2.005 87 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 87 L C 2.660 179.620 176.870 0.149 0.000 1.072 87 L CA 1.966 56.872 54.840 0.109 0.000 0.744 87 L CB -0.625 41.450 42.059 0.027 0.000 0.895 87 L HN 0.305 nan 8.230 nan 0.000 0.433 88 K N -1.658 118.836 120.400 0.156 0.000 2.097 88 K HA -0.226 4.094 4.320 -0.000 0.000 0.205 88 K C 2.197 179.044 176.600 0.411 0.000 1.050 88 K CA 1.590 58.047 56.287 0.284 0.000 0.938 88 K CB -0.750 31.853 32.500 0.171 0.000 0.718 88 K HN 0.320 nan 8.250 nan 0.000 0.442 89 Y N 2.376 122.814 120.300 0.230 0.000 2.133 89 Y HA -0.131 4.419 4.550 -0.000 0.000 0.287 89 Y C 2.119 178.180 175.900 0.268 0.000 1.134 89 Y CA 1.151 59.398 58.100 0.246 0.000 1.133 89 Y CB -0.433 38.177 38.460 0.250 0.000 0.987 89 Y HN -0.132 nan 8.280 nan 0.000 0.502 90 L N -1.037 120.255 121.223 0.116 0.000 2.012 90 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 90 L C 2.359 179.205 176.870 -0.039 0.000 1.073 90 L CA 1.477 56.320 54.840 0.004 0.000 0.748 90 L CB -0.848 41.280 42.059 0.116 0.000 0.891 90 L HN 0.146 nan 8.230 nan 0.000 0.431 91 V N -1.185 118.765 119.914 0.061 0.000 2.307 91 V HA -0.323 3.797 4.120 -0.000 0.000 0.245 91 V C 2.190 178.240 176.094 -0.074 0.000 1.045 91 V CA 1.789 64.136 62.300 0.079 0.000 1.024 91 V CB -0.684 31.282 31.823 0.239 0.000 0.651 91 V HN 0.405 nan 8.190 nan 0.000 0.449 92 Y N 1.535 121.678 120.300 -0.262 0.000 2.128 92 Y HA -0.325 4.225 4.550 -0.000 0.000 0.284 92 Y C 2.665 178.253 175.900 -0.519 0.000 1.154 92 Y CA 2.484 60.224 58.100 -0.601 0.000 1.149 92 Y CB -0.294 37.883 38.460 -0.471 0.000 0.976 92 Y HN 0.170 nan 8.280 nan 0.000 0.505 93 K N -0.064 120.156 120.400 -0.299 0.000 2.063 93 K HA -0.263 4.057 4.320 -0.000 0.000 0.208 93 K C 1.873 178.328 176.600 -0.243 0.000 1.048 93 K CA 2.096 58.204 56.287 -0.300 0.000 0.928 93 K CB -0.475 31.893 32.500 -0.219 0.000 0.713 93 K HN 0.449 nan 8.250 nan 0.000 0.442 94 D N 0.307 120.602 120.400 -0.176 0.000 2.084 94 D HA -0.148 4.492 4.640 -0.000 0.000 0.194 94 D C 1.981 178.197 176.300 -0.141 0.000 0.990 94 D CA 1.283 55.235 54.000 -0.080 0.000 0.826 94 D CB 0.006 40.828 40.800 0.038 0.000 0.971 94 D HN 0.208 nan 8.370 nan 0.000 0.453 95 L N -0.410 120.656 121.223 -0.262 0.000 2.046 95 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 95 L C 2.632 179.336 176.870 -0.275 0.000 1.077 95 L CA 0.789 55.441 54.840 -0.314 0.000 0.747 95 L CB -0.345 41.408 42.059 -0.509 0.000 0.896 95 L HN 0.009 nan 8.230 nan 0.000 0.432 96 R N 0.072 120.259 120.500 -0.521 0.000 2.091 96 R HA -0.130 4.210 4.340 -0.000 0.000 0.238 96 R C 2.263 178.440 176.300 -0.205 0.000 1.136 96 R CA 2.001 57.801 56.100 -0.499 0.000 0.959 96 R CB -0.875 28.853 30.300 -0.954 0.000 0.856 96 R HN 0.254 nan 8.270 nan 0.000 0.437 97 T N 0.009 114.479 114.554 -0.139 0.000 2.867 97 T HA -0.060 4.290 4.350 -0.000 0.000 0.268 97 T C 1.484 176.162 174.700 -0.037 0.000 1.057 97 T CA 1.180 63.264 62.100 -0.027 0.000 1.136 97 T CB -0.139 68.731 68.868 0.005 0.000 0.874 97 T HN 0.269 nan 8.240 nan 0.000 0.466 98 R N 0.443 120.918 120.500 -0.043 0.000 2.323 98 R HA 0.217 4.557 4.340 -0.000 0.000 0.198 98 R C 1.577 177.810 176.300 -0.113 0.000 0.988 98 R CA 0.433 56.517 56.100 -0.025 0.000 1.041 98 R CB 0.016 30.347 30.300 0.051 0.000 0.926 98 R HN 0.482 nan 8.270 nan 0.000 0.476 99 G N -0.320 108.404 108.800 -0.127 0.000 2.141 99 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.231 99 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.231 99 G C -0.311 174.400 174.900 -0.315 0.000 0.984 99 G CA -0.403 44.572 45.100 -0.209 0.000 0.660 99 G HN 0.261 nan 8.290 nan 0.000 0.525 100 Y N -0.461 119.711 120.300 -0.214 0.000 2.335 100 Y HA 0.652 5.202 4.550 -0.000 0.000 0.323 100 Y C 1.228 176.980 175.900 -0.247 0.000 1.224 100 Y CA -0.761 57.207 58.100 -0.220 0.000 1.241 100 Y CB 1.000 39.294 38.460 -0.276 0.000 1.235 100 Y HN 0.090 nan 8.280 nan 0.000 0.492 101 I N 3.569 124.136 120.570 -0.005 0.000 2.291 101 I HA 0.197 4.367 4.170 -0.000 0.000 0.290 101 I C -1.037 175.075 176.117 -0.008 0.000 1.050 101 I CA -0.575 60.655 61.300 -0.117 0.000 1.245 101 I CB 0.332 38.177 38.000 -0.257 0.000 1.405 101 I HN 0.219 nan 8.210 nan 0.000 0.478 102 V N 7.143 126.964 119.914 -0.154 0.000 2.407 102 V HA 0.451 4.571 4.120 -0.000 0.000 0.278 102 V C 0.164 176.310 176.094 0.087 0.000 1.037 102 V CA -0.701 61.520 62.300 -0.131 0.000 0.900 102 V CB 0.917 32.407 31.823 -0.556 0.000 0.983 102 V HN 0.567 nan 8.190 nan 0.000 0.459 103 K N 1.545 122.070 120.400 0.208 0.000 2.443 103 K HA 0.483 4.803 4.320 -0.000 0.000 0.251 103 K C -0.107 176.685 176.600 0.320 0.000 0.972 103 K CA -0.774 55.674 56.287 0.268 0.000 0.833 103 K CB 2.087 34.765 32.500 0.296 0.000 1.317 103 K HN 0.637 nan 8.250 nan 0.000 0.441 104 T N -0.298 114.426 114.554 0.284 0.000 2.908 104 T HA 0.079 4.429 4.350 -0.000 0.000 0.325 104 T C 1.083 175.918 174.700 0.225 0.000 1.092 104 T CA 0.818 63.068 62.100 0.250 0.000 1.125 104 T CB 0.091 69.053 68.868 0.156 0.000 1.016 104 T HN 0.677 nan 8.240 nan 0.000 0.550 105 G N 3.577 112.480 108.800 0.172 0.000 3.324 105 G HA2 0.144 4.104 3.960 -0.000 0.000 0.251 105 G HA3 0.144 4.104 3.960 -0.000 0.000 0.251 105 G C 1.421 176.424 174.900 0.172 0.000 1.072 105 G CA -0.259 44.971 45.100 0.218 0.000 0.787 105 G HN 0.738 nan 8.290 nan 0.000 0.537 106 L N 0.355 121.626 121.223 0.079 0.000 2.034 106 L HA -0.197 4.143 4.340 -0.000 0.000 0.217 106 L C 2.807 179.664 176.870 -0.023 0.000 1.077 106 L CA 1.897 56.750 54.840 0.022 0.000 0.769 106 L CB -0.141 41.922 42.059 0.007 0.000 0.890 106 L HN 0.238 nan 8.230 nan 0.000 0.435 107 K N -0.647 119.692 120.400 -0.102 0.000 2.218 107 K HA -0.229 4.091 4.320 -0.000 0.000 0.205 107 K C 1.405 177.719 176.600 -0.477 0.000 1.046 107 K CA 1.792 57.874 56.287 -0.342 0.000 0.933 107 K CB -0.102 32.069 32.500 -0.550 0.000 0.728 107 K HN 0.451 nan 8.250 nan 0.000 0.454 108 Y N -1.382 118.941 120.300 0.039 0.000 2.481 108 Y HA 0.229 4.779 4.550 0.000 0.000 0.247 108 Y C 1.367 177.311 175.900 0.074 0.000 1.151 108 Y CA 0.181 58.312 58.100 0.051 0.000 1.238 108 Y CB 0.991 39.490 38.460 0.065 0.000 1.179 108 Y HN 0.217 nan 8.280 nan 0.000 0.524 109 G N 0.272 109.166 108.800 0.158 0.000 2.199 109 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.254 109 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.254 109 G C 0.499 175.557 174.900 0.262 0.000 0.982 109 G CA -0.017 45.175 45.100 0.152 0.000 0.632 109 G HN 0.637 nan 8.290 nan 0.000 0.529 110 A N -0.144 122.828 122.820 0.254 0.000 2.287 110 A HA 0.639 4.959 4.320 -0.000 0.000 0.273 110 A C 1.182 178.715 177.584 -0.085 0.000 1.091 110 A CA 0.659 52.754 52.037 0.097 0.000 0.817 110 A CB 0.459 19.517 19.000 0.096 0.000 1.069 110 A HN 0.086 nan 8.150 nan 0.000 0.492 111 D N -0.603 119.612 120.400 -0.310 0.000 2.103 111 D HA 0.075 4.715 4.640 -0.000 0.000 0.199 111 D C -0.184 175.726 176.300 -0.650 0.000 0.978 111 D CA 1.679 55.310 54.000 -0.614 0.000 0.829 111 D CB -0.050 40.171 40.800 -0.965 0.000 0.981 111 D HN 0.432 nan 8.370 nan 0.000 0.464 112 F N -0.880 119.074 119.950 0.007 0.000 2.664 112 F HA 0.439 4.966 4.527 0.000 0.000 0.329 112 F C 0.174 175.990 175.800 0.026 0.000 1.090 112 F CA -1.277 56.744 58.000 0.035 0.000 0.978 112 F CB 1.307 40.315 39.000 0.013 0.000 1.378 112 F HN -0.340 nan 8.300 nan 0.000 0.495 113 R N 1.362 122.015 120.500 0.256 0.000 2.564 113 R HA 0.826 5.166 4.340 -0.000 0.000 0.284 113 R C -2.494 173.843 176.300 0.062 0.000 1.031 113 R CA -0.686 55.472 56.100 0.097 0.000 0.904 113 R CB 1.470 31.823 30.300 0.088 0.000 1.199 113 R HN 0.741 nan 8.270 nan 0.000 0.443 114 L N 2.001 123.226 121.223 0.004 0.000 2.323 114 L HA 0.612 4.952 4.340 -0.000 0.000 0.265 114 L C -0.960 175.935 176.870 0.041 0.000 1.012 114 L CA -1.435 53.441 54.840 0.061 0.000 0.820 114 L CB 1.298 43.322 42.059 -0.057 0.000 1.334 114 L HN 0.487 nan 8.230 nan 0.000 0.427 115 Y N -0.428 119.952 120.300 0.133 0.000 2.419 115 Y HA 0.380 4.930 4.550 -0.000 0.000 0.328 115 Y C 0.456 176.470 175.900 0.189 0.000 1.162 115 Y CA -0.787 57.380 58.100 0.112 0.000 1.174 115 Y CB 1.118 39.573 38.460 -0.008 0.000 1.228 115 Y HN 0.525 nan 8.280 nan 0.000 0.473 116 E N 1.499 121.877 120.200 0.297 0.000 2.458 116 E HA -0.007 4.343 4.350 -0.000 0.000 0.264 116 E C -0.403 176.203 176.600 0.011 0.000 1.097 116 E CA 0.059 56.587 56.400 0.213 0.000 0.973 116 E CB 0.467 30.251 29.700 0.141 0.000 0.963 116 E HN 0.430 nan 8.360 nan 0.000 0.451 117 R N 1.648 122.021 120.500 -0.213 0.000 2.491 117 R HA 0.256 4.596 4.340 -0.000 0.000 0.283 117 R C 0.858 177.059 176.300 -0.166 0.000 1.072 117 R CA 0.760 56.641 56.100 -0.364 0.000 1.048 117 R CB 0.402 30.393 30.300 -0.516 0.000 0.983 117 R HN 0.879 nan 8.270 nan 0.000 0.450 118 G N 1.275 109.991 108.800 -0.140 0.000 2.162 118 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.260 118 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.260 118 G C 0.256 175.127 174.900 -0.047 0.000 0.976 118 G CA 0.197 45.249 45.100 -0.081 0.000 0.655 118 G HN 0.856 nan 8.290 nan 0.000 0.533 119 A N -0.110 122.689 122.820 -0.035 0.000 2.462 119 A HA 0.545 4.865 4.320 -0.000 0.000 0.243 119 A C 0.576 178.139 177.584 -0.034 0.000 1.076 119 A CA 0.522 52.560 52.037 0.003 0.000 0.773 119 A CB 0.302 19.352 19.000 0.084 0.000 1.010 119 A HN 0.941 nan 8.150 nan 0.000 0.493 120 N N 2.638 121.330 118.700 -0.014 0.000 2.482 120 N HA 0.098 4.838 4.740 -0.000 0.000 0.242 120 N C 0.783 176.259 175.510 -0.056 0.000 1.100 120 N CA -0.620 52.413 53.050 -0.028 0.000 0.946 120 N CB -0.026 38.459 38.487 -0.004 0.000 1.227 120 N HN 0.443 nan 8.380 nan 0.000 0.508 121 I N 1.411 121.878 120.570 -0.173 0.000 2.623 121 I HA -0.218 3.952 4.170 -0.000 0.000 0.261 121 I C 1.174 177.219 176.117 -0.121 0.000 1.204 121 I CA 0.845 61.963 61.300 -0.303 0.000 1.444 121 I CB -0.868 36.691 38.000 -0.736 0.000 1.094 121 I HN 0.496 nan 8.210 nan 0.000 0.451 122 D N 1.400 121.771 120.400 -0.048 0.000 2.078 122 D HA -0.135 4.505 4.640 -0.000 0.000 0.193 122 D C 2.083 178.372 176.300 -0.019 0.000 0.990 122 D CA 1.326 55.317 54.000 -0.015 0.000 0.827 122 D CB 0.118 40.921 40.800 0.005 0.000 0.975 122 D HN 0.238 nan 8.370 nan 0.000 0.451 123 K N 0.323 120.720 120.400 -0.006 0.000 2.352 123 K HA 0.190 4.510 4.320 -0.000 0.000 0.194 123 K C 0.383 176.996 176.600 0.022 0.000 1.038 123 K CA 0.128 56.420 56.287 0.009 0.000 1.023 123 K CB 0.538 33.052 32.500 0.024 0.000 0.840 123 K HN 0.270 nan 8.250 nan 0.000 0.519 124 E N 0.553 120.773 120.200 0.033 0.000 2.283 124 E HA 0.229 4.579 4.350 -0.000 0.000 0.271 124 E C -0.684 175.974 176.600 0.097 0.000 1.031 124 E CA -0.405 56.053 56.400 0.096 0.000 0.868 124 E CB 0.972 30.746 29.700 0.123 0.000 1.094 124 E HN 0.084 nan 8.360 nan 0.000 0.401 125 H N -0.434 118.695 119.070 0.098 0.000 2.570 125 H HA 0.221 4.777 4.556 0.000 0.000 0.342 125 H C -0.120 175.080 175.328 -0.214 0.000 1.245 125 H CA -0.466 55.596 56.048 0.022 0.000 1.318 125 H CB 1.159 30.907 29.762 -0.022 0.000 1.694 125 H HN 0.461 nan 8.280 nan 0.000 0.592 126 S N -0.203 115.271 115.700 -0.377 0.000 2.580 126 S HA 0.114 4.584 4.470 -0.000 0.000 0.274 126 S C 0.801 175.224 174.600 -0.296 0.000 1.329 126 S CA -0.252 57.529 58.200 -0.699 0.000 1.036 126 S CB 1.275 64.071 63.200 -0.674 0.000 0.919 126 S HN 0.478 nan 8.310 nan 0.000 0.515 127 V N 2.149 121.936 119.914 -0.211 0.000 2.908 127 V HA 0.371 4.491 4.120 -0.000 0.000 0.240 127 V C -0.813 175.055 176.094 -0.376 0.000 1.117 127 V CA 0.271 62.427 62.300 -0.241 0.000 1.133 127 V CB -0.374 31.337 31.823 -0.187 0.000 0.857 127 V HN 0.843 nan 8.190 nan 0.000 0.478 128 Y N 0.836 121.044 120.300 -0.154 0.000 2.387 128 Y HA 0.665 5.215 4.550 0.000 0.000 0.336 128 Y C -0.077 175.731 175.900 -0.154 0.000 1.067 128 Y CA -0.841 57.171 58.100 -0.147 0.000 1.114 128 Y CB 1.409 39.770 38.460 -0.165 0.000 1.208 128 Y HN 0.018 nan 8.280 nan 0.000 0.458 129 L N 3.995 125.223 121.223 0.008 0.000 2.305 129 L HA 0.592 4.932 4.340 -0.000 0.000 0.284 129 L C -1.059 175.823 176.870 0.020 0.000 1.013 129 L CA -0.965 53.862 54.840 -0.021 0.000 0.819 129 L CB 1.331 43.356 42.059 -0.056 0.000 1.227 129 L HN 0.369 nan 8.230 nan 0.000 0.417 130 V N 3.757 123.685 119.914 0.025 0.000 2.459 130 V HA 0.499 4.619 4.120 -0.000 0.000 0.295 130 V C -0.052 175.940 176.094 -0.169 0.000 1.029 130 V CA -0.797 61.508 62.300 0.008 0.000 0.874 130 V CB 1.973 33.896 31.823 0.167 0.000 0.985 130 V HN 0.506 nan 8.190 nan 0.000 0.438 131 K N 3.702 123.940 120.400 -0.269 0.000 2.502 131 K HA 0.508 4.828 4.320 -0.000 0.000 0.254 131 K C -0.861 175.432 176.600 -0.511 0.000 0.947 131 K CA -0.430 55.508 56.287 -0.580 0.000 0.834 131 K CB 1.851 33.746 32.500 -1.007 0.000 1.112 131 K HN 0.659 nan 8.250 nan 0.000 0.427 132 V N 1.417 121.000 119.914 -0.551 0.000 2.567 132 V HA 0.692 4.812 4.120 -0.000 0.000 0.289 132 V C -0.646 175.088 176.094 -0.600 0.000 1.049 132 V CA -0.409 61.675 62.300 -0.359 0.000 0.969 132 V CB 0.501 32.216 31.823 -0.179 0.000 0.995 132 V HN 0.497 nan 8.190 nan 0.000 0.471 133 F N 4.067 123.952 119.950 -0.108 0.000 2.569 133 F HA 0.714 5.241 4.527 -0.000 0.000 0.312 133 F C -2.526 173.258 175.800 -0.025 0.000 1.109 133 F CA -2.158 55.782 58.000 -0.101 0.000 0.919 133 F CB 2.737 41.684 39.000 -0.090 0.000 1.211 133 F HN 0.411 nan 8.300 nan 0.000 0.446 134 P HA 0.171 nan 4.420 nan 0.000 0.290 134 P C 0.219 177.608 177.300 0.149 0.000 1.276 134 P CA -0.327 62.850 63.100 0.128 0.000 0.808 134 P CB 1.643 33.400 31.700 0.095 0.000 0.966 135 E N 2.457 122.721 120.200 0.105 0.000 2.097 135 E HA -0.248 4.102 4.350 -0.000 0.000 0.196 135 E C 0.339 176.984 176.600 0.076 0.000 1.000 135 E CA 1.504 57.955 56.400 0.084 0.000 0.804 135 E CB -0.355 29.379 29.700 0.055 0.000 0.740 135 E HN 0.304 nan 8.360 nan 0.000 0.454 136 D N 0.346 120.788 120.400 0.071 0.000 2.324 136 D HA 0.075 4.715 4.640 -0.000 0.000 0.235 136 D C -0.474 175.871 176.300 0.076 0.000 1.095 136 D CA 0.305 54.340 54.000 0.059 0.000 0.871 136 D CB 0.411 41.239 40.800 0.047 0.000 0.906 136 D HN -0.028 nan 8.370 nan 0.000 0.522 137 S N 0.029 115.800 115.700 0.119 0.000 2.498 137 S HA 0.298 4.768 4.470 -0.000 0.000 0.317 137 S C 0.168 174.899 174.600 0.218 0.000 1.090 137 S CA -0.836 57.453 58.200 0.148 0.000 1.089 137 S CB 1.853 65.147 63.200 0.158 0.000 0.997 137 S HN 0.123 nan 8.310 nan 0.000 0.470 138 S N 2.768 118.553 115.700 0.142 0.000 2.601 138 S HA 0.833 5.303 4.470 -0.000 0.000 0.271 138 S C -0.348 174.387 174.600 0.224 0.000 1.305 138 S CA -0.560 57.688 58.200 0.080 0.000 1.022 138 S CB 0.110 63.303 63.200 -0.011 0.000 0.940 138 S HN 0.699 nan 8.310 nan 0.000 0.525 139 F N -1.595 118.357 119.950 0.004 0.000 2.779 139 F HA 0.571 5.098 4.527 -0.000 0.000 0.316 139 F C -1.387 174.420 175.800 0.011 0.000 1.164 139 F CA -1.736 56.284 58.000 0.032 0.000 0.924 139 F CB 0.641 39.696 39.000 0.092 0.000 1.348 139 F HN 0.464 nan 8.300 nan 0.000 0.467 140 L N 2.798 124.166 121.223 0.242 0.000 2.410 140 L HA 0.094 4.434 4.340 -0.000 0.000 0.273 140 L C 1.257 178.181 176.870 0.089 0.000 1.152 140 L CA -0.481 54.419 54.840 0.101 0.000 0.855 140 L CB 1.146 43.285 42.059 0.133 0.000 1.129 140 L HN 0.777 nan 8.230 nan 0.000 0.463 141 L N 3.382 124.565 121.223 -0.066 0.000 2.191 141 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 141 L C 2.543 179.457 176.870 0.073 0.000 1.103 141 L CA 2.002 56.801 54.840 -0.068 0.000 0.769 141 L CB -0.526 41.474 42.059 -0.098 0.000 0.908 141 L HN 0.858 nan 8.230 nan 0.000 0.438 142 S N -1.813 113.938 115.700 0.084 0.000 2.469 142 S HA -0.225 4.245 4.470 -0.000 0.000 0.238 142 S C 1.855 176.538 174.600 0.138 0.000 0.998 142 S CA 1.047 59.300 58.200 0.089 0.000 0.957 142 S CB -0.556 62.680 63.200 0.059 0.000 0.764 142 S HN 0.653 nan 8.310 nan 0.000 0.514 143 E N 1.153 121.503 120.200 0.249 0.000 2.077 143 E HA -0.063 4.287 4.350 -0.000 0.000 0.193 143 E C 1.966 178.838 176.600 0.454 0.000 0.989 143 E CA 1.108 57.707 56.400 0.332 0.000 0.800 143 E CB -0.179 29.828 29.700 0.513 0.000 0.746 143 E HN 0.541 nan 8.360 nan 0.000 0.452 144 L N 0.377 121.874 121.223 0.457 0.000 2.023 144 L HA -0.139 4.201 4.340 -0.000 0.000 0.205 144 L C 2.874 179.901 176.870 0.261 0.000 1.073 144 L CA 1.747 56.829 54.840 0.404 0.000 0.745 144 L CB -0.795 41.401 42.059 0.228 0.000 0.900 144 L HN 0.395 nan 8.230 nan 0.000 0.435 145 T N -3.084 111.560 114.554 0.151 0.000 2.803 145 T HA -0.143 4.207 4.350 -0.000 0.000 0.269 145 T C 1.819 176.576 174.700 0.095 0.000 1.052 145 T CA 1.131 63.288 62.100 0.094 0.000 1.136 145 T CB -0.909 68.011 68.868 0.087 0.000 0.864 145 T HN 0.419 nan 8.240 nan 0.000 0.467 146 G N 0.343 109.186 108.800 0.072 0.000 2.402 146 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.216 146 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.216 146 G C 1.188 176.054 174.900 -0.057 0.000 1.162 146 G CA 0.370 45.450 45.100 -0.033 0.000 0.777 146 G HN 0.506 nan 8.290 nan 0.000 0.539 147 F N 0.630 120.626 119.950 0.078 0.000 2.234 147 F HA -0.015 4.512 4.527 0.000 0.000 0.299 147 F C 2.806 178.622 175.800 0.025 0.000 1.087 147 F CA 0.540 58.579 58.000 0.064 0.000 1.340 147 F CB -0.373 38.680 39.000 0.089 0.000 1.031 147 F HN -0.033 nan 8.300 nan 0.000 0.500 148 V N 0.267 120.267 119.914 0.142 0.000 2.407 148 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 148 V C 2.566 178.642 176.094 -0.030 0.000 1.055 148 V CA 1.967 64.221 62.300 -0.076 0.000 1.049 148 V CB -0.658 30.959 31.823 -0.344 0.000 0.662 148 V HN 0.289 nan 8.190 nan 0.000 0.455 149 R N 0.089 120.661 120.500 0.120 0.000 2.073 149 R HA -0.102 4.238 4.340 -0.000 0.000 0.229 149 R C 2.208 178.643 176.300 0.225 0.000 1.120 149 R CA 1.617 57.882 56.100 0.275 0.000 0.967 149 R CB -0.281 30.151 30.300 0.221 0.000 0.862 149 R HN 0.386 nan 8.270 nan 0.000 0.436 150 V N 1.634 121.632 119.914 0.141 0.000 2.295 150 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 150 V C 2.664 178.831 176.094 0.122 0.000 1.049 150 V CA 1.891 64.269 62.300 0.129 0.000 1.024 150 V CB -0.904 30.987 31.823 0.113 0.000 0.648 150 V HN 0.543 nan 8.190 nan 0.000 0.447 151 A N -0.335 122.553 122.820 0.113 0.000 1.873 151 A HA -0.350 3.970 4.320 -0.000 0.000 0.218 151 A C 2.288 179.894 177.584 0.038 0.000 1.193 151 A CA 2.354 54.410 52.037 0.032 0.000 0.629 151 A CB -1.102 17.918 19.000 0.034 0.000 0.826 151 A HN 0.725 nan 8.150 nan 0.000 0.447 152 H N 0.726 119.816 119.070 0.033 0.000 2.352 152 H HA -0.149 4.407 4.556 -0.000 0.000 0.299 152 H C 2.402 177.768 175.328 0.063 0.000 1.097 152 H CA 2.392 58.486 56.048 0.077 0.000 1.311 152 H CB -0.186 29.722 29.762 0.242 0.000 1.377 152 H HN 0.587 nan 8.280 nan 0.000 0.504 153 S N 0.627 116.386 115.700 0.099 0.000 2.399 153 S HA -0.120 4.350 4.470 -0.000 0.000 0.231 153 S C 1.901 176.470 174.600 -0.051 0.000 1.022 153 S CA 1.436 59.652 58.200 0.027 0.000 0.983 153 S CB -0.942 62.321 63.200 0.105 0.000 0.803 153 S HN 0.332 nan 8.310 nan 0.000 0.480 154 V N -1.630 118.257 119.914 -0.044 0.000 3.170 154 V HA 0.486 4.606 4.120 -0.000 0.000 0.354 154 V C 0.362 176.371 176.094 -0.141 0.000 1.350 154 V CA -0.708 61.553 62.300 -0.064 0.000 1.244 154 V CB -1.293 30.515 31.823 -0.024 0.000 1.222 154 V HN 0.415 nan 8.190 nan 0.000 0.478 155 R N -0.009 120.384 120.500 -0.178 0.000 3.322 155 R HA -0.189 4.151 4.340 -0.000 0.000 0.253 155 R C -0.099 176.092 176.300 -0.181 0.000 0.987 155 R CA 0.888 56.877 56.100 -0.185 0.000 0.666 155 R CB -1.747 28.456 30.300 -0.162 0.000 1.072 155 R HN 0.723 nan 8.270 nan 0.000 0.447 156 K N 0.694 120.985 120.400 -0.182 0.000 2.435 156 K HA 0.416 4.736 4.320 -0.000 0.000 0.251 156 K C -0.288 176.196 176.600 -0.193 0.000 0.954 156 K CA -0.926 55.225 56.287 -0.226 0.000 0.820 156 K CB 2.064 34.392 32.500 -0.286 0.000 1.292 156 K HN -0.013 nan 8.250 nan 0.000 0.436 157 K N 1.736 121.967 120.400 -0.281 0.000 2.143 157 K HA 0.284 4.604 4.320 -0.000 0.000 0.272 157 K C -0.562 175.974 176.600 -0.107 0.000 1.001 157 K CA -0.871 55.283 56.287 -0.221 0.000 0.915 157 K CB 0.912 33.183 32.500 -0.382 0.000 1.047 157 K HN 0.217 nan 8.250 nan 0.000 0.458 158 L N 3.400 124.613 121.223 -0.016 0.000 2.326 158 L HA 0.359 4.699 4.340 -0.000 0.000 0.278 158 L C -1.247 175.685 176.870 0.103 0.000 1.092 158 L CA -0.516 54.350 54.840 0.043 0.000 0.810 158 L CB 0.832 42.925 42.059 0.057 0.000 1.153 158 L HN 0.514 nan 8.230 nan 0.000 0.439 159 L N 6.310 127.603 121.223 0.117 0.000 2.372 159 L HA 0.557 4.896 4.340 -0.000 0.000 0.274 159 L C -0.971 175.988 176.870 0.148 0.000 0.988 159 L CA -0.103 54.827 54.840 0.150 0.000 0.833 159 L CB 1.268 43.399 42.059 0.119 0.000 1.236 159 L HN 0.560 nan 8.230 nan 0.000 0.410 160 I N 5.215 125.910 120.570 0.209 0.000 2.301 160 I HA 0.487 4.657 4.170 -0.000 0.000 0.292 160 I C 0.352 176.635 176.117 0.278 0.000 1.046 160 I CA -0.068 61.384 61.300 0.253 0.000 1.282 160 I CB 1.364 39.517 38.000 0.255 0.000 1.409 160 I HN 0.773 nan 8.210 nan 0.000 0.484 161 A N 8.399 131.347 122.820 0.214 0.000 2.253 161 A HA 0.693 5.013 4.320 -0.000 0.000 0.316 161 A C -0.308 177.288 177.584 0.019 0.000 1.327 161 A CA -0.397 51.663 52.037 0.039 0.000 0.917 161 A CB 0.017 19.089 19.000 0.120 0.000 1.162 161 A HN 0.677 nan 8.150 nan 0.000 0.535 162 I N 2.605 123.155 120.570 -0.034 0.000 2.392 162 I HA 0.288 4.458 4.170 -0.000 0.000 0.295 162 I C -0.417 175.674 176.117 -0.043 0.000 0.985 162 I CA -0.716 60.613 61.300 0.048 0.000 1.221 162 I CB 1.999 40.066 38.000 0.113 0.000 1.366 162 I HN 0.275 nan 8.210 nan 0.000 0.467 163 V N 5.530 125.450 119.914 0.011 0.000 2.318 163 V HA 0.125 4.245 4.120 -0.000 0.000 0.271 163 V C -0.152 175.957 176.094 0.025 0.000 1.030 163 V CA -0.726 61.573 62.300 -0.001 0.000 0.844 163 V CB 0.915 32.755 31.823 0.027 0.000 1.015 163 V HN 0.788 nan 8.190 nan 0.000 0.460 164 D N 4.703 125.111 120.400 0.012 0.000 2.398 164 D HA 0.273 4.913 4.640 -0.000 0.000 0.247 164 D C 1.313 177.630 176.300 0.028 0.000 1.227 164 D CA -0.014 54.002 54.000 0.026 0.000 0.980 164 D CB 1.285 42.098 40.800 0.022 0.000 1.106 164 D HN 0.403 nan 8.370 nan 0.000 0.493 165 A N 0.182 123.020 122.820 0.029 0.000 2.131 165 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 165 A C 1.277 178.875 177.584 0.023 0.000 1.158 165 A CA 1.388 53.442 52.037 0.028 0.000 0.665 165 A CB -0.513 18.502 19.000 0.025 0.000 0.795 165 A HN 0.543 nan 8.150 nan 0.000 0.460 166 D N -1.522 118.890 120.400 0.019 0.000 2.339 166 D HA 0.278 4.918 4.640 -0.000 0.000 0.217 166 D C 1.413 177.722 176.300 0.017 0.000 1.050 166 D CA 0.998 55.008 54.000 0.016 0.000 0.856 166 D CB 0.114 40.921 40.800 0.012 0.000 0.922 166 D HN 0.551 nan 8.370 nan 0.000 0.518 167 G N 1.050 109.863 108.800 0.021 0.000 2.179 167 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.260 167 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.260 167 G C -0.057 174.852 174.900 0.014 0.000 0.977 167 G CA -0.048 45.068 45.100 0.026 0.000 0.641 167 G HN 0.231 nan 8.290 nan 0.000 0.533 168 D N -0.047 120.353 120.400 -0.000 0.000 2.253 168 D HA 0.611 5.250 4.640 -0.000 0.000 0.249 168 D C 0.531 176.795 176.300 -0.061 0.000 1.049 168 D CA -0.208 53.780 54.000 -0.019 0.000 0.929 168 D CB 1.253 42.044 40.800 -0.016 0.000 1.176 168 D HN 0.159 nan 8.370 nan 0.000 0.437 169 I N 0.964 121.466 120.570 -0.112 0.000 2.359 169 I HA 0.216 4.386 4.170 -0.000 0.000 0.294 169 I C -0.268 175.616 176.117 -0.387 0.000 0.987 169 I CA -0.631 60.499 61.300 -0.283 0.000 1.225 169 I CB 1.555 39.330 38.000 -0.375 0.000 1.366 169 I HN -0.040 nan 8.210 nan 0.000 0.466 170 V N 6.380 126.048 119.914 -0.410 0.000 2.487 170 V HA 0.453 4.573 4.120 -0.000 0.000 0.298 170 V C -0.887 174.953 176.094 -0.423 0.000 1.028 170 V CA -0.906 61.206 62.300 -0.312 0.000 0.860 170 V CB 1.024 32.804 31.823 -0.073 0.000 0.991 170 V HN 0.417 nan 8.190 nan 0.000 0.427 171 Y N 3.319 123.493 120.300 -0.211 0.000 2.409 171 Y HA 0.752 5.302 4.550 -0.000 0.000 0.339 171 Y C -0.591 175.087 175.900 -0.369 0.000 1.033 171 Y CA -0.736 57.264 58.100 -0.166 0.000 1.094 171 Y CB 1.772 40.146 38.460 -0.144 0.000 1.210 171 Y HN 0.556 nan 8.280 nan 0.000 0.456 172 Y N 0.938 121.337 120.300 0.165 0.000 2.492 172 Y HA 0.275 4.825 4.550 -0.000 0.000 0.346 172 Y C -0.346 175.611 175.900 0.096 0.000 0.997 172 Y CA -1.213 56.947 58.100 0.100 0.000 1.025 172 Y CB 1.995 40.489 38.460 0.057 0.000 1.263 172 Y HN 0.582 nan 8.280 nan 0.000 0.454 173 N N 3.696 122.536 118.700 0.232 0.000 2.400 173 N HA 0.504 5.244 4.740 -0.000 0.000 0.288 173 N C -1.553 174.031 175.510 0.124 0.000 1.024 173 N CA -0.395 52.750 53.050 0.158 0.000 0.894 173 N CB 1.114 39.677 38.487 0.128 0.000 1.173 173 N HN 0.770 nan 8.380 nan 0.000 0.487 174 M N 3.023 122.668 119.600 0.075 0.000 2.326 174 M HA 0.308 4.788 4.480 -0.000 0.000 0.306 174 M C -1.053 175.219 176.300 -0.046 0.000 1.054 174 M CA -0.327 54.985 55.300 0.019 0.000 0.922 174 M CB 1.765 34.371 32.600 0.011 0.000 1.632 174 M HN 0.694 nan 8.290 nan 0.000 0.436 175 T N 0.413 114.927 114.554 -0.066 0.000 2.841 175 T HA 0.539 4.889 4.350 -0.000 0.000 0.296 175 T C -1.048 173.582 174.700 -0.117 0.000 1.166 175 T CA -0.652 61.374 62.100 -0.122 0.000 1.007 175 T CB 0.914 69.770 68.868 -0.020 0.000 1.253 175 T HN 0.477 nan 8.240 nan 0.000 0.511 176 Y N 0.106 120.403 120.300 -0.006 0.000 2.326 176 Y HA 0.583 5.133 4.550 0.000 0.000 0.333 176 Y C 0.490 176.379 175.900 -0.019 0.000 1.240 176 Y CA -0.547 57.529 58.100 -0.039 0.000 1.365 176 Y CB 0.833 39.227 38.460 -0.109 0.000 1.289 176 Y HN 0.596 nan 8.280 nan 0.000 0.548 177 V N 2.041 122.055 119.914 0.167 0.000 3.087 177 V HA 0.393 4.513 4.120 -0.000 0.000 0.306 177 V C -0.836 175.289 176.094 0.052 0.000 1.187 177 V CA -1.725 60.626 62.300 0.085 0.000 0.999 177 V CB 2.241 34.099 31.823 0.059 0.000 1.049 177 V HN 0.606 nan 8.190 nan 0.000 0.431 178 K N 3.996 124.415 120.400 0.032 0.000 2.527 178 K HA 0.519 4.839 4.320 -0.000 0.000 0.240 178 K C -1.892 174.715 176.600 0.012 0.000 0.989 178 K CA -1.113 55.181 56.287 0.012 0.000 0.985 178 K CB 1.177 33.678 32.500 0.002 0.000 1.221 178 K HN 0.780 nan 8.250 nan 0.000 0.458 179 P HA 0.000 nan 4.420 nan 0.000 0.216 179 P CA 0.000 63.105 63.100 0.009 0.000 0.800 179 P CB 0.000 31.704 31.700 0.007 0.000 0.726