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_D 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 0.000 176.614 176.600 0.024 0.000 0.988 9 K CA 0.000 56.292 56.287 0.009 0.000 0.838 9 K CB 0.000 32.518 32.500 0.030 0.000 1.064 10 I N 2.681 123.270 120.570 0.032 0.000 2.752 10 I HA 0.018 4.188 4.170 0.000 0.000 0.287 10 I C 0.484 176.640 176.117 0.065 0.000 1.188 10 I CA 0.640 61.969 61.300 0.048 0.000 1.427 10 I CB 1.043 39.080 38.000 0.061 0.000 1.365 10 I HN 0.485 nan 8.210 nan 0.000 0.585 11 T N 4.264 118.863 114.554 0.075 0.000 2.859 11 T HA 0.644 4.994 4.350 0.000 0.000 0.281 11 T C 0.109 174.870 174.700 0.102 0.000 1.005 11 T CA -0.605 61.547 62.100 0.086 0.000 1.025 11 T CB 1.611 70.533 68.868 0.091 0.000 0.977 11 T HN 0.847 nan 8.240 nan 0.000 0.458 12 G N 1.505 110.357 108.800 0.087 0.000 2.563 12 G HA2 0.691 4.651 3.960 0.000 0.000 0.302 12 G HA3 0.691 4.651 3.960 0.000 0.000 0.302 12 G C -1.557 173.400 174.900 0.094 0.000 1.301 12 G CA -0.750 44.385 45.100 0.059 0.000 0.965 12 G HN 0.679 nan 8.290 nan 0.000 0.480 13 L N 1.539 122.823 121.223 0.102 0.000 2.305 13 L HA 0.357 4.697 4.340 0.000 0.000 0.284 13 L C -0.320 176.600 176.870 0.084 0.000 1.013 13 L CA -1.006 53.912 54.840 0.131 0.000 0.819 13 L CB 1.871 44.087 42.059 0.262 0.000 1.227 13 L HN 0.362 nan 8.230 nan 0.000 0.417 14 L N 3.770 125.046 121.223 0.087 0.000 2.615 14 L HA 0.058 4.398 4.340 0.000 0.000 0.271 14 L C -0.097 176.849 176.870 0.127 0.000 1.183 14 L CA 0.868 55.752 54.840 0.072 0.000 0.933 14 L CB -0.098 41.960 42.059 -0.002 0.000 1.199 14 L HN 0.498 nan 8.230 nan 0.000 0.487 15 D N 4.523 124.982 120.400 0.098 0.000 2.502 15 D HA 0.467 5.107 4.640 0.000 0.000 0.301 15 D C 0.669 177.038 176.300 0.116 0.000 1.202 15 D CA 0.711 54.776 54.000 0.109 0.000 0.878 15 D CB 0.241 41.083 40.800 0.070 0.000 1.062 15 D HN 0.818 nan 8.370 nan 0.000 0.499 16 G N 3.465 112.356 108.800 0.151 0.000 2.595 16 G HA2 -0.326 3.634 3.960 0.000 0.000 0.297 16 G HA3 -0.326 3.634 3.960 0.000 0.000 0.297 16 G C 0.590 175.615 174.900 0.209 0.000 1.181 16 G CA 0.482 45.692 45.100 0.184 0.000 0.963 16 G HN 0.526 nan 8.290 nan 0.000 0.541 17 D N 1.557 122.022 120.400 0.109 0.000 2.358 17 D HA 0.233 4.873 4.640 0.000 0.000 0.224 17 D C 0.933 177.274 176.300 0.068 0.000 1.123 17 D CA 0.281 54.322 54.000 0.068 0.000 0.833 17 D CB 0.131 40.939 40.800 0.013 0.000 0.946 17 D HN 0.560 nan 8.370 nan 0.000 0.505 18 R N -0.369 120.182 120.500 0.085 0.000 2.771 18 R HA 0.580 4.920 4.340 0.000 0.000 0.274 18 R C -1.379 174.958 176.300 0.062 0.000 0.987 18 R CA -0.952 55.190 56.100 0.070 0.000 0.908 18 R CB 2.763 33.107 30.300 0.074 0.000 1.213 18 R HN -0.130 nan 8.270 nan 0.000 0.468 19 V N 4.117 124.058 119.914 0.044 0.000 2.376 19 V HA 0.335 4.455 4.120 0.000 0.000 0.287 19 V C -0.139 175.940 176.094 -0.025 0.000 1.015 19 V CA -0.759 61.553 62.300 0.020 0.000 0.834 19 V CB 1.639 33.478 31.823 0.026 0.000 1.001 19 V HN 0.485 nan 8.190 nan 0.000 0.428 20 I N 5.809 126.311 120.570 -0.114 0.000 2.342 20 I HA 0.364 4.534 4.170 0.000 0.000 0.291 20 I C 0.103 175.875 176.117 -0.573 0.000 1.010 20 I CA -0.409 60.694 61.300 -0.328 0.000 1.308 20 I CB 1.483 39.152 38.000 -0.551 0.000 1.400 20 I HN 0.190 nan 8.210 nan 0.000 0.488 21 V N 7.377 127.042 119.914 -0.415 0.000 2.370 21 V HA 0.250 4.370 4.120 0.000 0.000 0.283 21 V C 0.429 176.337 176.094 -0.309 0.000 1.023 21 V CA -0.154 61.976 62.300 -0.283 0.000 0.857 21 V CB 1.220 33.018 31.823 -0.043 0.000 0.985 21 V HN 0.545 nan 8.190 nan 0.000 0.443 22 F N 0.636 120.639 119.950 0.088 0.000 2.505 22 F HA 0.212 4.739 4.527 0.000 0.000 0.289 22 F C 1.285 177.127 175.800 0.071 0.000 1.101 22 F CA -0.640 57.414 58.000 0.090 0.000 1.446 22 F CB -0.167 38.858 39.000 0.043 0.000 1.123 22 F HN 0.507 nan 8.300 nan 0.000 0.564 23 D N 1.698 122.249 120.400 0.253 0.000 2.648 23 D HA -0.118 4.522 4.640 0.000 0.000 0.229 23 D C 1.316 177.681 176.300 0.108 0.000 1.119 23 D CA 0.513 54.601 54.000 0.146 0.000 0.850 23 D CB 0.786 41.650 40.800 0.105 0.000 1.169 23 D HN 0.112 nan 8.370 nan 0.000 0.489 24 K N 2.818 123.267 120.400 0.083 0.000 2.057 24 K HA -0.139 4.181 4.320 0.000 0.000 0.206 24 K C 1.604 178.228 176.600 0.041 0.000 1.050 24 K CA 1.071 57.395 56.287 0.062 0.000 0.935 24 K CB 0.054 32.583 32.500 0.048 0.000 0.715 24 K HN 0.472 nan 8.250 nan 0.000 0.439 25 N N -0.629 118.089 118.700 0.029 0.000 2.250 25 N HA -0.077 4.663 4.740 0.000 0.000 0.181 25 N C 1.803 177.320 175.510 0.011 0.000 1.017 25 N CA 0.868 53.925 53.050 0.010 0.000 0.866 25 N CB 0.029 38.514 38.487 -0.004 0.000 0.985 25 N HN 0.309 nan 8.380 nan 0.000 0.429 26 G N 2.283 111.098 108.800 0.025 0.000 2.514 26 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 26 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 26 G C 1.575 176.504 174.900 0.048 0.000 1.198 26 G CA 0.641 45.760 45.100 0.032 0.000 0.780 26 G HN 0.226 nan 8.290 nan 0.000 0.565 27 I N 0.566 121.170 120.570 0.057 0.000 2.145 27 I HA -0.250 3.920 4.170 0.000 0.000 0.244 27 I C 3.023 179.170 176.117 0.050 0.000 1.075 27 I CA 1.481 62.817 61.300 0.059 0.000 1.332 27 I CB -0.388 37.646 38.000 0.056 0.000 1.033 27 I HN 0.262 nan 8.210 nan 0.000 0.410 28 S N 0.781 116.499 115.700 0.031 0.000 2.359 28 S HA -0.231 4.239 4.470 0.000 0.000 0.223 28 S C 1.986 176.597 174.600 0.017 0.000 1.039 28 S CA 1.753 59.961 58.200 0.014 0.000 1.042 28 S CB -0.120 63.081 63.200 0.001 0.000 0.915 28 S HN 0.380 nan 8.310 nan 0.000 0.439 29 K N 0.835 121.244 120.400 0.014 0.000 2.002 29 K HA -0.066 4.254 4.320 0.000 0.000 0.209 29 K C 2.218 178.902 176.600 0.141 0.000 1.048 29 K CA 1.413 57.709 56.287 0.014 0.000 0.930 29 K CB -0.613 31.837 32.500 -0.083 0.000 0.714 29 K HN 0.365 nan 8.250 nan 0.000 0.438 30 L N 1.281 122.622 121.223 0.197 0.000 2.046 30 L HA -0.156 4.184 4.340 0.000 0.000 0.208 30 L C 2.567 179.616 176.870 0.299 0.000 1.077 30 L CA 1.033 56.091 54.840 0.363 0.000 0.747 30 L CB -0.460 41.768 42.059 0.282 0.000 0.896 30 L HN 0.147 nan 8.230 nan 0.000 0.432 31 S N -0.316 115.463 115.700 0.132 0.000 2.419 31 S HA -0.124 4.346 4.470 0.000 0.000 0.233 31 S C 2.123 176.635 174.600 -0.147 0.000 1.016 31 S CA 1.069 59.281 58.200 0.020 0.000 0.974 31 S CB -0.145 63.054 63.200 -0.001 0.000 0.786 31 S HN 0.491 nan 8.310 nan 0.000 0.492 32 A N 1.272 124.048 122.820 -0.073 0.000 1.930 32 A HA 0.009 4.329 4.320 0.000 0.000 0.217 32 A C 2.096 179.579 177.584 -0.169 0.000 1.175 32 A CA 0.961 52.914 52.037 -0.139 0.000 0.627 32 A CB -0.256 18.727 19.000 -0.028 0.000 0.815 32 A HN 0.227 nan 8.150 nan 0.000 0.443 33 R N -1.570 118.954 120.500 0.040 0.000 2.276 33 R HA 0.066 4.406 4.340 0.000 0.000 0.196 33 R C -0.572 175.684 176.300 -0.074 0.000 0.961 33 R CA 0.510 56.668 56.100 0.097 0.000 1.024 33 R CB -0.378 30.212 30.300 0.482 0.000 0.940 33 R HN 0.774 nan 8.270 nan 0.000 0.480 34 H N -2.120 116.930 119.070 -0.033 0.000 3.030 34 H HA -0.176 4.380 4.556 0.000 0.000 0.324 34 H C -1.310 173.918 175.328 -0.166 0.000 1.323 34 H CA 0.249 56.234 56.048 -0.105 0.000 1.207 34 H CB -1.928 27.734 29.762 -0.167 0.000 1.442 34 H HN 0.127 nan 8.280 nan 0.000 0.443 35 Y N 0.557 120.969 120.300 0.187 0.000 2.342 35 Y HA 0.499 5.049 4.550 0.000 0.000 0.334 35 Y C 1.347 177.331 175.900 0.141 0.000 1.067 35 Y CA 0.513 58.722 58.100 0.181 0.000 1.128 35 Y CB 1.832 40.408 38.460 0.194 0.000 1.200 35 Y HN 0.596 nan 8.280 nan 0.000 0.464 36 G N 2.877 111.843 108.800 0.276 0.000 2.877 36 G HA2 -0.253 3.707 3.960 0.000 0.000 0.279 36 G HA3 -0.253 3.707 3.960 0.000 0.000 0.279 36 G C -1.068 173.907 174.900 0.125 0.000 1.431 36 G CA -0.450 44.756 45.100 0.177 0.000 0.883 36 G HN 0.963 nan 8.290 nan 0.000 0.547 37 N N -1.909 116.838 118.700 0.079 0.000 2.370 37 N HA 0.608 5.348 4.740 0.000 0.000 0.303 37 N C -0.775 174.720 175.510 -0.025 0.000 1.103 37 N CA -1.046 52.027 53.050 0.037 0.000 0.848 37 N CB 2.587 41.092 38.487 0.029 0.000 1.235 37 N HN 0.536 nan 8.380 nan 0.000 0.496 38 V N 1.033 120.913 119.914 -0.055 0.000 2.318 38 V HA 0.230 4.350 4.120 0.000 0.000 0.271 38 V C -0.279 175.681 176.094 -0.224 0.000 1.030 38 V CA -0.530 61.688 62.300 -0.136 0.000 0.844 38 V CB -0.099 31.677 31.823 -0.078 0.000 1.015 38 V HN 0.785 nan 8.190 nan 0.000 0.460 39 E N 3.409 123.333 120.200 -0.459 0.000 2.227 39 E HA 0.729 5.079 4.350 0.000 0.000 0.268 39 E C 0.774 176.912 176.600 -0.770 0.000 0.907 39 E CA -0.308 55.781 56.400 -0.519 0.000 0.786 39 E CB 2.180 31.592 29.700 -0.481 0.000 1.191 39 E HN 0.671 nan 8.360 nan 0.000 0.411 40 G N 3.398 111.987 108.800 -0.351 0.000 2.660 40 G HA2 -0.416 3.544 3.960 0.000 0.000 0.321 40 G HA3 -0.416 3.544 3.960 0.000 0.000 0.321 40 G C 0.546 175.373 174.900 -0.121 0.000 1.246 40 G CA 0.713 45.722 45.100 -0.151 0.000 1.000 40 G HN 0.677 nan 8.290 nan 0.000 0.550 41 N N 0.376 119.096 118.700 0.033 0.000 2.273 41 N HA 0.216 4.956 4.740 0.000 0.000 0.192 41 N C 1.064 176.657 175.510 0.138 0.000 1.132 41 N CA 0.825 53.936 53.050 0.102 0.000 0.887 41 N CB 0.554 39.155 38.487 0.189 0.000 1.048 41 N HN 0.481 nan 8.380 nan 0.000 0.490 42 F N 0.457 120.430 119.950 0.039 0.000 2.272 42 F HA 0.650 5.177 4.527 0.000 0.000 0.316 42 F C -0.165 175.617 175.800 -0.030 0.000 1.068 42 F CA -1.191 56.804 58.000 -0.008 0.000 1.114 42 F CB -0.117 38.845 39.000 -0.063 0.000 1.611 42 F HN -0.324 nan 8.300 nan 0.000 0.519 43 L N 0.626 121.928 121.223 0.132 0.000 2.439 43 L HA 0.491 4.832 4.340 0.000 0.000 0.270 43 L C -0.839 176.098 176.870 0.112 0.000 0.972 43 L CA -0.231 54.632 54.840 0.038 0.000 0.836 43 L CB 1.683 43.768 42.059 0.043 0.000 1.255 43 L HN 0.746 nan 8.230 nan 0.000 0.404 44 S N 5.034 120.797 115.700 0.105 0.000 2.442 44 S HA 0.754 5.224 4.470 0.000 0.000 0.297 44 S C -0.590 174.067 174.600 0.095 0.000 1.131 44 S CA -0.482 57.796 58.200 0.130 0.000 1.092 44 S CB 0.276 63.571 63.200 0.159 0.000 0.998 44 S HN 0.561 nan 8.310 nan 0.000 0.478 45 L N 3.494 124.766 121.223 0.082 0.000 2.330 45 L HA 0.571 4.911 4.340 0.000 0.000 0.271 45 L C 0.552 177.466 176.870 0.072 0.000 1.013 45 L CA -0.814 54.081 54.840 0.092 0.000 0.816 45 L CB 2.066 44.178 42.059 0.088 0.000 1.287 45 L HN 0.687 nan 8.230 nan 0.000 0.435 46 S N 0.708 116.447 115.700 0.066 0.000 2.652 46 S HA 0.263 4.733 4.470 0.000 0.000 0.270 46 S C 0.882 175.490 174.600 0.013 0.000 1.243 46 S CA -0.736 57.486 58.200 0.035 0.000 0.999 46 S CB 1.252 64.467 63.200 0.024 0.000 0.973 46 S HN 0.445 nan 8.310 nan 0.000 0.544 47 L N 2.041 123.264 121.223 -0.001 0.000 2.079 47 L HA -0.018 4.322 4.340 0.000 0.000 0.210 47 L C 2.583 179.428 176.870 -0.042 0.000 1.081 47 L CA 1.169 55.997 54.840 -0.020 0.000 0.752 47 L CB -1.336 40.697 42.059 -0.043 0.000 0.896 47 L HN 0.752 nan 8.230 nan 0.000 0.433 48 V N -1.066 118.819 119.914 -0.048 0.000 2.453 48 V HA -0.230 3.890 4.120 0.000 0.000 0.247 48 V C 2.461 178.510 176.094 -0.076 0.000 1.048 48 V CA 1.248 63.533 62.300 -0.025 0.000 1.049 48 V CB -0.164 31.621 31.823 -0.062 0.000 0.672 48 V HN 0.445 nan 8.190 nan 0.000 0.457 49 E N -0.013 120.093 120.200 -0.157 0.000 2.031 49 E HA -0.211 4.139 4.350 0.000 0.000 0.193 49 E C 2.325 178.996 176.600 0.118 0.000 0.994 49 E CA 1.400 57.781 56.400 -0.030 0.000 0.800 49 E CB -0.327 29.421 29.700 0.079 0.000 0.752 49 E HN 0.577 nan 8.360 nan 0.000 0.447 50 A N 0.849 123.706 122.820 0.062 0.000 1.908 50 A HA -0.194 4.126 4.320 0.000 0.000 0.218 50 A C 2.161 179.772 177.584 0.044 0.000 1.181 50 A CA 1.156 53.220 52.037 0.045 0.000 0.627 50 A CB -0.668 18.345 19.000 0.021 0.000 0.818 50 A HN 0.207 nan 8.150 nan 0.000 0.445 51 L N -2.283 118.955 121.223 0.026 0.000 2.093 51 L HA -0.184 4.156 4.340 0.000 0.000 0.208 51 L C 2.585 179.643 176.870 0.313 0.000 1.085 51 L CA 1.728 56.535 54.840 -0.054 0.000 0.755 51 L CB -0.516 41.375 42.059 -0.281 0.000 0.904 51 L HN 0.622 nan 8.230 nan 0.000 0.435 52 Y N 0.058 120.550 120.300 0.321 0.000 2.133 52 Y HA -0.249 4.302 4.550 0.000 0.000 0.287 52 Y C 2.327 178.298 175.900 0.118 0.000 1.134 52 Y CA 1.323 59.640 58.100 0.362 0.000 1.133 52 Y CB -0.136 38.538 38.460 0.356 0.000 0.987 52 Y HN -0.055 nan 8.280 nan 0.000 0.502 53 L N 0.500 121.700 121.223 -0.038 0.000 2.079 53 L HA -0.252 4.088 4.340 0.000 0.000 0.210 53 L C 2.402 179.202 176.870 -0.116 0.000 1.081 53 L CA 1.606 56.294 54.840 -0.253 0.000 0.752 53 L CB -1.309 40.661 42.059 -0.147 0.000 0.896 53 L HN 0.397 nan 8.230 nan 0.000 0.433 54 I N -0.394 120.189 120.570 0.021 0.000 2.252 54 I HA -0.294 3.876 4.170 0.000 0.000 0.245 54 I C 2.346 178.531 176.117 0.113 0.000 1.102 54 I CA 1.252 62.611 61.300 0.098 0.000 1.385 54 I CB -0.363 37.730 38.000 0.154 0.000 1.064 54 I HN 0.456 nan 8.210 nan 0.000 0.414 55 N N 1.722 120.509 118.700 0.145 0.000 2.223 55 N HA -0.181 4.559 4.740 0.000 0.000 0.185 55 N C 1.979 177.407 175.510 -0.137 0.000 1.016 55 N CA 1.169 54.256 53.050 0.062 0.000 0.863 55 N CB -0.005 38.592 38.487 0.183 0.000 0.983 55 N HN 0.374 nan 8.380 nan 0.000 0.429 56 L N -0.290 120.736 121.223 -0.327 0.000 2.217 56 L HA -0.001 4.339 4.340 0.000 0.000 0.211 56 L C 1.554 178.393 176.870 -0.051 0.000 1.107 56 L CA 1.201 55.794 54.840 -0.411 0.000 0.783 56 L CB -0.322 41.159 42.059 -0.964 0.000 0.919 56 L HN 0.536 nan 8.230 nan 0.000 0.442 57 G N -2.406 106.424 108.800 0.051 0.000 2.179 57 G HA2 -0.255 3.705 3.960 0.000 0.000 0.220 57 G HA3 -0.255 3.705 3.960 0.000 0.000 0.220 57 G C 0.290 175.365 174.900 0.291 0.000 0.990 57 G CA 0.191 45.389 45.100 0.163 0.000 0.646 57 G HN 0.248 nan 8.290 nan 0.000 0.517 58 W N -0.311 120.951 121.300 -0.062 0.000 2.481 58 W HA 0.640 5.300 4.660 0.000 0.000 0.293 58 W C 1.385 177.878 176.519 -0.044 0.000 1.201 58 W CA 0.638 57.947 57.345 -0.060 0.000 1.328 58 W CB -0.482 28.916 29.460 -0.104 0.000 1.112 58 W HN 0.353 nan 8.180 nan 0.000 0.546 59 L N 0.825 122.172 121.223 0.207 0.000 2.334 59 L HA 0.408 4.748 4.340 0.000 0.000 0.270 59 L C -0.269 176.655 176.870 0.090 0.000 1.018 59 L CA -0.744 54.169 54.840 0.120 0.000 0.811 59 L CB 1.672 43.780 42.059 0.082 0.000 1.271 59 L HN -0.008 nan 8.230 nan 0.000 0.443 60 E N 2.953 123.197 120.200 0.073 0.000 2.316 60 E HA 0.472 4.822 4.350 0.000 0.000 0.254 60 E C -1.999 174.634 176.600 0.056 0.000 0.902 60 E CA -0.631 55.806 56.400 0.062 0.000 0.801 60 E CB 1.565 31.299 29.700 0.056 0.000 1.270 60 E HN 0.463 nan 8.360 nan 0.000 0.414 61 V N 4.493 124.435 119.914 0.047 0.000 2.612 61 V HA 0.526 4.646 4.120 0.000 0.000 0.301 61 V C -0.307 175.810 176.094 0.038 0.000 1.046 61 V CA -0.383 61.941 62.300 0.040 0.000 0.946 61 V CB 1.546 33.382 31.823 0.022 0.000 1.003 61 V HN 0.736 nan 8.190 nan 0.000 0.459 62 K N 3.086 123.514 120.400 0.045 0.000 2.542 62 K HA 0.452 4.772 4.320 0.000 0.000 0.259 62 K C -1.656 174.988 176.600 0.074 0.000 0.932 62 K CA -0.917 55.399 56.287 0.048 0.000 0.820 62 K CB 1.679 34.200 32.500 0.035 0.000 1.345 62 K HN 0.432 nan 8.250 nan 0.000 0.432 63 Y N 5.013 125.272 120.300 -0.069 0.000 2.556 63 Y HA 0.171 4.721 4.550 0.000 0.000 0.352 63 Y C 0.025 175.895 175.900 -0.050 0.000 1.006 63 Y CA 0.282 58.331 58.100 -0.086 0.000 1.277 63 Y CB -0.160 38.218 38.460 -0.136 0.000 1.136 63 Y HN 0.873 nan 8.280 nan 0.000 0.523 64 K N 1.553 121.741 120.400 -0.353 0.000 1.939 64 K HA -0.379 3.941 4.320 0.000 0.000 0.165 64 K C 0.681 177.175 176.600 -0.178 0.000 1.508 64 K CA 1.343 57.425 56.287 -0.341 0.000 0.525 64 K CB -1.055 31.101 32.500 -0.573 0.000 0.615 64 K HN 0.529 nan 8.250 nan 0.000 0.888 65 D N 1.436 121.735 120.400 -0.167 0.000 2.149 65 D HA -0.055 4.585 4.640 0.000 0.000 0.198 65 D C 0.333 176.603 176.300 -0.049 0.000 0.990 65 D CA 0.881 54.826 54.000 -0.092 0.000 0.839 65 D CB -0.473 40.277 40.800 -0.082 0.000 0.948 65 D HN 0.273 nan 8.370 nan 0.000 0.460 66 N N 1.894 120.573 118.700 -0.036 0.000 2.226 66 N HA -0.094 4.646 4.740 0.000 0.000 0.232 66 N C 0.433 175.950 175.510 0.013 0.000 1.255 66 N CA 0.362 53.419 53.050 0.013 0.000 0.855 66 N CB 0.322 38.851 38.487 0.070 0.000 1.095 66 N HN 0.070 nan 8.380 nan 0.000 0.444 67 K N 1.088 121.500 120.400 0.020 0.000 2.276 67 K HA 0.275 4.595 4.320 0.000 0.000 0.259 67 K C -2.155 174.461 176.600 0.027 0.000 1.001 67 K CA -1.516 54.782 56.287 0.019 0.000 0.927 67 K CB -0.762 31.749 32.500 0.019 0.000 0.969 67 K HN 0.330 nan 8.250 nan 0.000 0.490 68 P HA 0.010 nan 4.420 nan 0.000 0.266 68 P C -0.236 177.085 177.300 0.034 0.000 1.193 68 P CA 0.174 63.294 63.100 0.033 0.000 0.770 68 P CB 0.327 32.048 31.700 0.035 0.000 0.836 69 L N 1.234 122.476 121.223 0.032 0.000 2.375 69 L HA 0.327 4.667 4.340 0.000 0.000 0.271 69 L C 1.108 178.005 176.870 0.045 0.000 1.107 69 L CA -0.430 54.427 54.840 0.028 0.000 0.806 69 L CB 0.780 42.841 42.059 0.004 0.000 1.146 69 L HN 0.433 nan 8.230 nan 0.000 0.447 70 S N 0.669 116.404 115.700 0.058 0.000 2.652 70 S HA 0.205 4.675 4.470 0.000 0.000 0.270 70 S C 0.802 175.478 174.600 0.128 0.000 1.243 70 S CA -0.570 57.687 58.200 0.095 0.000 0.999 70 S CB 0.781 64.035 63.200 0.091 0.000 0.973 70 S HN 0.547 nan 8.310 nan 0.000 0.544 71 F N 1.227 121.188 119.950 0.019 0.000 2.120 71 F HA -0.137 4.390 4.527 0.000 0.000 0.300 71 F C 2.461 178.282 175.800 0.036 0.000 1.095 71 F CA 2.311 60.321 58.000 0.017 0.000 1.249 71 F CB -0.361 38.634 39.000 -0.010 0.000 0.995 71 F HN 0.949 nan 8.300 nan 0.000 0.480 72 E N -0.114 120.266 120.200 0.301 0.000 2.072 72 E HA -0.241 4.109 4.350 0.000 0.000 0.191 72 E C 2.069 178.752 176.600 0.139 0.000 0.985 72 E CA 1.553 58.074 56.400 0.201 0.000 0.801 72 E CB -0.230 29.547 29.700 0.127 0.000 0.750 72 E HN 0.588 nan 8.360 nan 0.000 0.452 73 E N 0.094 120.352 120.200 0.096 0.000 2.051 73 E HA -0.193 4.157 4.350 0.000 0.000 0.192 73 E C 2.042 178.680 176.600 0.063 0.000 0.991 73 E CA 1.174 57.616 56.400 0.069 0.000 0.799 73 E CB -0.120 29.607 29.700 0.044 0.000 0.748 73 E HN 0.213 nan 8.360 nan 0.000 0.449 74 L N -0.023 121.210 121.223 0.016 0.000 2.083 74 L HA -0.174 4.166 4.340 0.000 0.000 0.209 74 L C 2.061 178.923 176.870 -0.014 0.000 1.083 74 L CA 1.683 56.519 54.840 -0.006 0.000 0.752 74 L CB -0.588 41.414 42.059 -0.094 0.000 0.899 74 L HN 0.197 nan 8.230 nan 0.000 0.433 75 Y N 0.454 120.629 120.300 -0.209 0.000 2.145 75 Y HA -0.277 4.273 4.550 0.000 0.000 0.286 75 Y C 2.540 178.388 175.900 -0.086 0.000 1.145 75 Y CA 2.105 60.075 58.100 -0.216 0.000 1.148 75 Y CB -0.108 38.219 38.460 -0.221 0.000 0.981 75 Y HN 0.292 nan 8.280 nan 0.000 0.507 76 E N -0.906 119.405 120.200 0.186 0.000 2.097 76 E HA -0.297 4.053 4.350 0.000 0.000 0.196 76 E C 1.900 178.518 176.600 0.030 0.000 1.000 76 E CA 1.996 58.470 56.400 0.122 0.000 0.804 76 E CB -0.562 29.207 29.700 0.116 0.000 0.740 76 E HN 0.670 nan 8.360 nan 0.000 0.454 77 Y N 0.266 120.516 120.300 -0.084 0.000 2.114 77 Y HA -0.133 4.417 4.550 0.000 0.000 0.284 77 Y C 2.114 177.921 175.900 -0.154 0.000 1.119 77 Y CA 1.645 59.676 58.100 -0.114 0.000 1.108 77 Y CB -0.905 37.485 38.460 -0.116 0.000 0.995 77 Y HN 0.035 nan 8.280 nan 0.000 0.491 78 A N 1.787 124.449 122.820 -0.264 0.000 1.903 78 A HA -0.331 3.989 4.320 0.000 0.000 0.219 78 A C 2.300 179.624 177.584 -0.434 0.000 1.191 78 A CA 2.789 54.595 52.037 -0.385 0.000 0.638 78 A CB -1.043 17.787 19.000 -0.284 0.000 0.823 78 A HN 0.712 nan 8.150 nan 0.000 0.451 79 R N -0.435 119.786 120.500 -0.464 0.000 2.127 79 R HA -0.096 4.244 4.340 0.000 0.000 0.238 79 R C 1.089 177.228 176.300 -0.269 0.000 1.134 79 R CA 1.881 57.741 56.100 -0.400 0.000 0.975 79 R CB -0.729 29.336 30.300 -0.391 0.000 0.865 79 R HN 0.560 nan 8.270 nan 0.000 0.447 80 N N -0.176 118.358 118.700 -0.277 0.000 2.313 80 N HA 0.079 4.819 4.740 0.000 0.000 0.207 80 N C 0.109 175.447 175.510 -0.287 0.000 1.141 80 N CA -0.192 52.721 53.050 -0.227 0.000 0.830 80 N CB 0.965 39.344 38.487 -0.179 0.000 1.008 80 N HN 0.053 nan 8.380 nan 0.000 0.481 81 V N -0.900 118.806 119.914 -0.346 0.000 3.278 81 V HA 0.085 4.205 4.120 0.000 0.000 0.215 81 V C 0.464 176.425 176.094 -0.223 0.000 1.287 81 V CA 0.039 62.139 62.300 -0.333 0.000 1.302 81 V CB 0.256 31.765 31.823 -0.523 0.000 1.228 81 V HN 0.144 nan 8.190 nan 0.000 0.523 82 E N 1.462 121.526 120.200 -0.226 0.000 2.318 82 E HA 0.241 4.591 4.350 0.000 0.000 0.265 82 E C -0.157 176.356 176.600 -0.144 0.000 1.069 82 E CA -0.423 55.881 56.400 -0.161 0.000 0.893 82 E CB 0.874 30.483 29.700 -0.151 0.000 1.076 82 E HN 0.455 nan 8.360 nan 0.000 0.414 83 E N 3.232 123.366 120.200 -0.109 0.000 2.222 83 E HA 0.209 4.559 4.350 0.000 0.000 0.272 83 E C -0.593 175.958 176.600 -0.082 0.000 0.982 83 E CA -0.464 55.881 56.400 -0.091 0.000 0.842 83 E CB 0.911 30.565 29.700 -0.076 0.000 1.144 83 E HN 0.723 nan 8.360 nan 0.000 0.397 84 R N 1.172 121.634 120.500 -0.063 0.000 3.627 84 R HA -0.236 4.104 4.340 0.000 0.000 0.281 84 R C 1.219 177.510 176.300 -0.015 0.000 1.140 84 R CA 0.567 56.643 56.100 -0.039 0.000 0.761 84 R CB -1.972 28.289 30.300 -0.064 0.000 1.181 84 R HN 0.591 nan 8.270 nan 0.000 0.472 85 L N 0.139 121.334 121.223 -0.047 0.000 1.978 85 L HA -0.305 4.035 4.340 0.000 0.000 0.218 85 L C 2.429 179.361 176.870 0.103 0.000 1.075 85 L CA 2.651 57.462 54.840 -0.048 0.000 0.767 85 L CB -0.848 41.062 42.059 -0.248 0.000 0.890 85 L HN 0.623 nan 8.230 nan 0.000 0.434 86 C N -1.217 118.172 119.300 0.149 0.000 2.401 86 C HA -0.181 4.279 4.460 0.000 0.000 0.276 86 C C 2.736 177.884 174.990 0.262 0.000 1.233 86 C CA 1.065 60.265 59.018 0.303 0.000 1.753 86 C CB -1.148 26.759 27.740 0.280 0.000 2.029 86 C HN 0.629 nan 8.230 nan 0.000 0.478 87 L N 1.367 122.684 121.223 0.157 0.000 1.961 87 L HA -0.127 4.213 4.340 0.000 0.000 0.210 87 L C 2.627 179.593 176.870 0.160 0.000 1.072 87 L CA 2.103 57.012 54.840 0.114 0.000 0.749 87 L CB -0.760 41.319 42.059 0.033 0.000 0.889 87 L HN 0.325 nan 8.230 nan 0.000 0.432 88 K N -1.924 118.571 120.400 0.158 0.000 2.103 88 K HA -0.254 4.066 4.320 0.000 0.000 0.207 88 K C 2.162 179.023 176.600 0.436 0.000 1.048 88 K CA 1.893 58.352 56.287 0.286 0.000 0.930 88 K CB -0.570 32.016 32.500 0.143 0.000 0.716 88 K HN 0.317 nan 8.250 nan 0.000 0.444 89 Y N 1.869 122.308 120.300 0.232 0.000 2.163 89 Y HA -0.146 4.404 4.550 0.000 0.000 0.288 89 Y C 1.831 177.886 175.900 0.258 0.000 1.136 89 Y CA 1.222 59.471 58.100 0.248 0.000 1.147 89 Y CB -0.226 38.387 38.460 0.255 0.000 0.987 89 Y HN -0.093 nan 8.280 nan 0.000 0.509 90 L N -1.011 120.328 121.223 0.193 0.000 2.079 90 L HA -0.239 4.101 4.340 0.000 0.000 0.210 90 L C 2.264 179.123 176.870 -0.017 0.000 1.081 90 L CA 1.287 56.160 54.840 0.055 0.000 0.752 90 L CB -0.686 41.457 42.059 0.140 0.000 0.896 90 L HN 0.171 nan 8.230 nan 0.000 0.433 91 V N -1.415 118.537 119.914 0.064 0.000 2.346 91 V HA -0.293 3.827 4.120 0.000 0.000 0.244 91 V C 2.146 178.165 176.094 -0.125 0.000 1.037 91 V CA 1.500 63.830 62.300 0.050 0.000 1.029 91 V CB -0.690 31.260 31.823 0.212 0.000 0.663 91 V HN 0.352 nan 8.190 nan 0.000 0.454 92 Y N 1.569 121.668 120.300 -0.334 0.000 2.081 92 Y HA -0.336 4.214 4.550 0.000 0.000 0.280 92 Y C 2.708 178.268 175.900 -0.566 0.000 1.163 92 Y CA 2.530 60.227 58.100 -0.671 0.000 1.135 92 Y CB -0.269 37.879 38.460 -0.520 0.000 0.970 92 Y HN 0.144 nan 8.280 nan 0.000 0.498 93 K N -0.011 120.187 120.400 -0.337 0.000 2.044 93 K HA -0.295 4.025 4.320 0.000 0.000 0.210 93 K C 1.915 178.334 176.600 -0.302 0.000 1.049 93 K CA 2.259 58.323 56.287 -0.371 0.000 0.927 93 K CB -0.551 31.782 32.500 -0.279 0.000 0.713 93 K HN 0.459 nan 8.250 nan 0.000 0.443 94 D N 0.160 120.432 120.400 -0.213 0.000 2.104 94 D HA -0.157 4.483 4.640 0.000 0.000 0.194 94 D C 1.979 178.178 176.300 -0.169 0.000 0.994 94 D CA 1.312 55.243 54.000 -0.115 0.000 0.830 94 D CB 0.012 40.805 40.800 -0.012 0.000 0.959 94 D HN 0.226 nan 8.370 nan 0.000 0.452 95 L N -0.488 120.556 121.223 -0.297 0.000 2.093 95 L HA -0.091 4.249 4.340 0.000 0.000 0.208 95 L C 2.557 179.239 176.870 -0.314 0.000 1.085 95 L CA 0.685 55.311 54.840 -0.357 0.000 0.755 95 L CB -0.250 41.480 42.059 -0.547 0.000 0.904 95 L HN -0.007 nan 8.230 nan 0.000 0.435 96 R N -0.148 120.024 120.500 -0.546 0.000 2.092 96 R HA -0.096 4.244 4.340 0.000 0.000 0.231 96 R C 2.245 178.424 176.300 -0.202 0.000 1.119 96 R CA 1.667 57.457 56.100 -0.515 0.000 0.970 96 R CB -0.735 28.963 30.300 -1.004 0.000 0.864 96 R HN 0.200 nan 8.270 nan 0.000 0.440 97 T N 0.213 114.685 114.554 -0.137 0.000 2.867 97 T HA -0.044 4.306 4.350 0.000 0.000 0.268 97 T C 1.397 176.080 174.700 -0.029 0.000 1.057 97 T CA 1.076 63.165 62.100 -0.019 0.000 1.136 97 T CB -0.100 68.771 68.868 0.005 0.000 0.874 97 T HN 0.272 nan 8.240 nan 0.000 0.466 98 R N 0.683 121.162 120.500 -0.036 0.000 2.313 98 R HA 0.237 4.577 4.340 0.000 0.000 0.199 98 R C 1.257 177.509 176.300 -0.079 0.000 0.958 98 R CA 0.333 56.428 56.100 -0.009 0.000 1.047 98 R CB 0.084 30.422 30.300 0.063 0.000 0.955 98 R HN 0.419 nan 8.270 nan 0.000 0.481 99 G N 0.889 109.631 108.800 -0.097 0.000 2.303 99 G HA2 -0.280 3.680 3.960 0.000 0.000 0.260 99 G HA3 -0.280 3.680 3.960 0.000 0.000 0.260 99 G C -0.694 174.008 174.900 -0.330 0.000 1.106 99 G CA -0.378 44.611 45.100 -0.184 0.000 0.900 99 G HN 0.270 nan 8.290 nan 0.000 0.495 100 Y N -1.224 118.957 120.300 -0.198 0.000 2.524 100 Y HA 0.634 5.184 4.550 0.000 0.000 0.344 100 Y C 1.001 176.775 175.900 -0.210 0.000 1.012 100 Y CA -1.233 56.750 58.100 -0.195 0.000 1.068 100 Y CB 1.555 39.855 38.460 -0.267 0.000 1.249 100 Y HN 0.146 nan 8.280 nan 0.000 0.468 101 I N 4.028 124.633 120.570 0.057 0.000 2.241 101 I HA 0.139 4.309 4.170 0.000 0.000 0.294 101 I C -0.800 175.338 176.117 0.036 0.000 1.145 101 I CA -0.408 60.883 61.300 -0.014 0.000 1.261 101 I CB -0.148 37.840 38.000 -0.020 0.000 1.475 101 I HN 0.219 nan 8.210 nan 0.000 0.533 102 V N 7.152 126.979 119.914 -0.145 0.000 2.439 102 V HA 0.179 4.299 4.120 0.000 0.000 0.271 102 V C 0.494 176.639 176.094 0.083 0.000 1.040 102 V CA -0.095 62.108 62.300 -0.161 0.000 1.002 102 V CB 0.202 31.646 31.823 -0.632 0.000 1.000 102 V HN 0.542 nan 8.190 nan 0.000 0.477 103 K N 2.045 122.561 120.400 0.194 0.000 2.378 103 K HA 0.495 4.815 4.320 0.000 0.000 0.244 103 K C 0.006 176.799 176.600 0.323 0.000 1.039 103 K CA -0.814 55.631 56.287 0.264 0.000 0.863 103 K CB 1.541 34.211 32.500 0.283 0.000 1.326 103 K HN 0.543 nan 8.250 nan 0.000 0.460 104 T N -0.580 114.137 114.554 0.271 0.000 2.903 104 T HA 0.218 4.568 4.350 0.000 0.000 0.314 104 T C 1.067 175.887 174.700 0.200 0.000 1.078 104 T CA 0.568 62.802 62.100 0.223 0.000 1.114 104 T CB 0.187 69.139 68.868 0.140 0.000 0.987 104 T HN 0.626 nan 8.240 nan 0.000 0.548 105 G N 3.056 111.938 108.800 0.136 0.000 3.192 105 G HA2 0.115 4.075 3.960 0.000 0.000 0.239 105 G HA3 0.115 4.075 3.960 0.000 0.000 0.239 105 G C 1.474 176.481 174.900 0.180 0.000 1.084 105 G CA -0.242 44.969 45.100 0.184 0.000 0.784 105 G HN 0.719 nan 8.290 nan 0.000 0.540 106 L N 0.564 121.836 121.223 0.081 0.000 2.054 106 L HA -0.196 4.144 4.340 0.000 0.000 0.220 106 L C 2.747 179.618 176.870 0.003 0.000 1.081 106 L CA 1.910 56.768 54.840 0.031 0.000 0.780 106 L CB -0.061 42.005 42.059 0.013 0.000 0.893 106 L HN 0.238 nan 8.230 nan 0.000 0.438 107 K N -0.670 119.697 120.400 -0.055 0.000 2.515 107 K HA -0.189 4.132 4.320 0.000 0.000 0.196 107 K C 1.051 177.404 176.600 -0.412 0.000 1.038 107 K CA 1.276 57.400 56.287 -0.272 0.000 0.967 107 K CB 0.023 32.257 32.500 -0.442 0.000 0.780 107 K HN 0.451 nan 8.250 nan 0.000 0.483 108 Y N -1.625 118.691 120.300 0.026 0.000 2.471 108 Y HA 0.227 4.777 4.550 0.000 0.000 0.249 108 Y C 1.353 177.288 175.900 0.058 0.000 1.116 108 Y CA 0.199 58.321 58.100 0.037 0.000 1.240 108 Y CB 1.194 39.681 38.460 0.045 0.000 1.251 108 Y HN 0.185 nan 8.280 nan 0.000 0.527 109 G N 0.371 109.279 108.800 0.181 0.000 2.175 109 G HA2 -0.151 3.809 3.960 0.000 0.000 0.244 109 G HA3 -0.151 3.809 3.960 0.000 0.000 0.244 109 G C 0.322 175.397 174.900 0.291 0.000 0.982 109 G CA -0.068 45.135 45.100 0.173 0.000 0.641 109 G HN 0.596 nan 8.290 nan 0.000 0.527 110 A N -0.269 122.682 122.820 0.218 0.000 2.256 110 A HA 0.702 5.023 4.320 0.000 0.000 0.318 110 A C 1.068 178.592 177.584 -0.100 0.000 1.103 110 A CA 0.546 52.620 52.037 0.060 0.000 0.860 110 A CB 0.647 19.677 19.000 0.049 0.000 1.182 110 A HN 0.024 nan 8.150 nan 0.000 0.501 111 D N -0.595 119.619 120.400 -0.309 0.000 2.120 111 D HA 0.114 4.754 4.640 0.000 0.000 0.202 111 D C -0.288 175.596 176.300 -0.694 0.000 0.972 111 D CA 1.668 55.302 54.000 -0.611 0.000 0.837 111 D CB -0.065 40.192 40.800 -0.905 0.000 0.989 111 D HN 0.408 nan 8.370 nan 0.000 0.469 112 F N -0.675 119.263 119.950 -0.020 0.000 2.620 112 F HA 0.429 4.956 4.527 0.000 0.000 0.320 112 F C 0.249 176.034 175.800 -0.025 0.000 1.069 112 F CA -1.348 56.654 58.000 0.002 0.000 0.953 112 F CB 1.526 40.517 39.000 -0.014 0.000 1.322 112 F HN -0.367 nan 8.300 nan 0.000 0.479 113 R N 2.046 122.661 120.500 0.192 0.000 2.532 113 R HA 0.785 5.125 4.340 0.000 0.000 0.297 113 R C -2.325 173.941 176.300 -0.057 0.000 0.984 113 R CA -0.568 55.537 56.100 0.008 0.000 0.884 113 R CB 1.412 31.715 30.300 0.005 0.000 1.182 113 R HN 0.758 nan 8.270 nan 0.000 0.442 114 L N 3.525 124.672 121.223 -0.127 0.000 2.331 114 L HA 0.523 4.864 4.340 0.000 0.000 0.275 114 L C -0.962 175.806 176.870 -0.171 0.000 1.022 114 L CA -1.283 53.499 54.840 -0.095 0.000 0.812 114 L CB 1.568 43.540 42.059 -0.145 0.000 1.257 114 L HN 0.632 nan 8.230 nan 0.000 0.435 115 Y N 0.190 120.561 120.300 0.118 0.000 2.352 115 Y HA 0.227 4.777 4.550 0.000 0.000 0.339 115 Y C 0.329 176.316 175.900 0.145 0.000 0.992 115 Y CA -0.793 57.361 58.100 0.090 0.000 1.100 115 Y CB 1.570 40.021 38.460 -0.015 0.000 1.192 115 Y HN 0.502 nan 8.280 nan 0.000 0.458 116 E N 3.318 123.674 120.200 0.259 0.000 2.975 116 E HA -0.170 4.180 4.350 0.000 0.000 0.269 116 E C 0.934 177.546 176.600 0.020 0.000 0.905 116 E CA 0.458 56.966 56.400 0.179 0.000 0.967 116 E CB 0.229 29.999 29.700 0.116 0.000 0.925 116 E HN 0.505 nan 8.360 nan 0.000 0.507 117 R N 2.999 123.383 120.500 -0.194 0.000 2.838 117 R HA -0.275 4.065 4.340 0.000 0.000 0.404 117 R C 1.256 177.397 176.300 -0.264 0.000 0.829 117 R CA 2.364 58.209 56.100 -0.426 0.000 0.230 117 R CB -1.593 28.542 30.300 -0.275 0.000 0.588 117 R HN 0.807 nan 8.270 nan 0.000 0.229 118 G N -2.781 105.941 108.800 -0.129 0.000 4.818 118 G HA2 0.479 4.439 3.960 0.000 0.000 0.253 118 G HA3 0.479 4.439 3.960 0.000 0.000 0.253 118 G C -0.526 174.358 174.900 -0.028 0.000 0.986 118 G CA 0.491 45.546 45.100 -0.076 0.000 0.785 118 G HN 0.610 nan 8.290 nan 0.000 0.325 119 A N 1.197 124.005 122.820 -0.021 0.000 3.253 119 A HA 0.609 4.929 4.320 0.000 0.000 0.290 119 A C -0.300 177.274 177.584 -0.017 0.000 0.950 119 A CA -0.589 51.443 52.037 -0.008 0.000 0.986 119 A CB 0.040 19.034 19.000 -0.009 0.000 1.104 119 A HN 0.169 nan 8.150 nan 0.000 0.481 120 N N 0.401 119.072 118.700 -0.049 0.000 2.272 120 N HA 0.658 5.398 4.740 0.000 0.000 0.305 120 N C -0.240 175.144 175.510 -0.210 0.000 1.103 120 N CA -0.408 52.580 53.050 -0.102 0.000 0.791 120 N CB 2.240 40.695 38.487 -0.054 0.000 1.356 120 N HN 0.313 nan 8.380 nan 0.000 0.486 121 I N -0.111 120.350 120.570 -0.182 0.000 5.550 121 I HA 0.257 4.427 4.170 0.000 0.000 0.161 121 I C 0.565 176.529 176.117 -0.254 0.000 0.815 121 I CA -0.466 60.730 61.300 -0.173 0.000 2.284 121 I CB 0.219 38.178 38.000 -0.068 0.000 1.323 121 I HN 0.280 nan 8.210 nan 0.000 0.477 122 D N -0.365 119.949 120.400 -0.143 0.000 2.449 122 D HA 0.060 4.700 4.640 0.000 0.000 0.210 122 D C 1.430 177.665 176.300 -0.110 0.000 1.094 122 D CA 0.344 54.277 54.000 -0.112 0.000 0.846 122 D CB 0.238 41.005 40.800 -0.056 0.000 1.003 122 D HN 0.214 nan 8.370 nan 0.000 0.504 123 K N 0.828 121.153 120.400 -0.126 0.000 2.379 123 K HA 0.107 4.427 4.320 0.000 0.000 0.194 123 K C 0.228 176.651 176.600 -0.296 0.000 1.031 123 K CA 0.323 56.519 56.287 -0.153 0.000 1.037 123 K CB 0.827 33.275 32.500 -0.086 0.000 0.824 123 K HN 0.349 nan 8.250 nan 0.000 0.516 124 E N 1.389 121.437 120.200 -0.252 0.000 2.175 124 E HA 0.193 4.543 4.350 0.000 0.000 0.278 124 E C -0.282 176.230 176.600 -0.147 0.000 0.969 124 E CA -0.495 55.765 56.400 -0.234 0.000 0.796 124 E CB 1.204 30.857 29.700 -0.078 0.000 1.104 124 E HN 0.135 nan 8.360 nan 0.000 0.395 125 H N 0.588 119.765 119.070 0.178 0.000 2.508 125 H HA 0.199 4.755 4.556 0.000 0.000 0.358 125 H C 0.239 175.635 175.328 0.113 0.000 1.212 125 H CA -0.632 55.535 56.048 0.198 0.000 1.356 125 H CB 0.994 30.791 29.762 0.058 0.000 1.525 125 H HN 0.453 nan 8.280 nan 0.000 0.578 126 S N 0.277 115.881 115.700 -0.160 0.000 2.565 126 S HA 0.098 4.568 4.470 0.000 0.000 0.276 126 S C 1.052 175.472 174.600 -0.299 0.000 1.326 126 S CA -0.700 57.036 58.200 -0.774 0.000 1.045 126 S CB 1.732 64.377 63.200 -0.926 0.000 0.918 126 S HN 0.523 nan 8.310 nan 0.000 0.505 127 V N 2.071 121.857 119.914 -0.212 0.000 2.949 127 V HA 0.291 4.411 4.120 0.000 0.000 0.245 127 V C -0.797 175.085 176.094 -0.353 0.000 1.086 127 V CA 0.776 62.943 62.300 -0.220 0.000 1.097 127 V CB -0.421 31.308 31.823 -0.156 0.000 0.762 127 V HN 0.816 nan 8.190 nan 0.000 0.470 128 Y N -0.269 119.909 120.300 -0.203 0.000 2.562 128 Y HA 0.702 5.253 4.550 0.000 0.000 0.343 128 Y C -0.204 175.568 175.900 -0.213 0.000 1.025 128 Y CA -1.040 56.946 58.100 -0.190 0.000 1.082 128 Y CB 1.688 40.033 38.460 -0.192 0.000 1.264 128 Y HN -0.074 nan 8.280 nan 0.000 0.478 129 L N 2.409 123.636 121.223 0.007 0.000 2.346 129 L HA 0.747 5.087 4.340 0.000 0.000 0.276 129 L C -1.240 175.631 176.870 0.001 0.000 1.006 129 L CA -1.114 53.697 54.840 -0.048 0.000 0.817 129 L CB 1.875 43.884 42.059 -0.084 0.000 1.272 129 L HN 0.327 nan 8.230 nan 0.000 0.421 130 V N 2.985 122.894 119.914 -0.009 0.000 2.588 130 V HA 0.504 4.624 4.120 0.000 0.000 0.304 130 V C -0.298 175.695 176.094 -0.168 0.000 1.042 130 V CA -0.804 61.485 62.300 -0.018 0.000 0.877 130 V CB 2.116 34.006 31.823 0.112 0.000 0.996 130 V HN 0.518 nan 8.190 nan 0.000 0.425 131 K N 3.696 123.924 120.400 -0.287 0.000 2.502 131 K HA 0.510 4.830 4.320 0.000 0.000 0.254 131 K C -0.800 175.450 176.600 -0.582 0.000 0.947 131 K CA -0.398 55.515 56.287 -0.624 0.000 0.834 131 K CB 1.803 33.648 32.500 -1.091 0.000 1.112 131 K HN 0.685 nan 8.250 nan 0.000 0.427 132 V N 1.713 121.290 119.914 -0.562 0.000 2.607 132 V HA 0.662 4.782 4.120 0.000 0.000 0.289 132 V C -0.800 174.917 176.094 -0.629 0.000 1.053 132 V CA -0.322 61.749 62.300 -0.382 0.000 0.996 132 V CB 0.489 32.214 31.823 -0.164 0.000 0.995 132 V HN 0.487 nan 8.190 nan 0.000 0.476 133 F N 4.806 124.686 119.950 -0.117 0.000 2.561 133 F HA 0.674 5.201 4.527 0.000 0.000 0.313 133 F C -2.452 173.331 175.800 -0.030 0.000 1.126 133 F CA -2.221 55.716 58.000 -0.106 0.000 0.918 133 F CB 2.672 41.609 39.000 -0.104 0.000 1.199 133 F HN 0.434 nan 8.300 nan 0.000 0.444 134 P HA 0.136 nan 4.420 nan 0.000 0.286 134 P C 0.361 177.753 177.300 0.153 0.000 1.269 134 P CA -0.179 62.999 63.100 0.131 0.000 0.787 134 P CB 1.539 33.300 31.700 0.101 0.000 0.920 135 E N 2.968 123.234 120.200 0.109 0.000 2.049 135 E HA -0.261 4.089 4.350 0.000 0.000 0.198 135 E C 0.415 177.062 176.600 0.077 0.000 1.007 135 E CA 1.650 58.103 56.400 0.088 0.000 0.809 135 E CB -0.407 29.327 29.700 0.058 0.000 0.749 135 E HN 0.340 nan 8.360 nan 0.000 0.450 136 D N 0.378 120.819 120.400 0.068 0.000 2.352 136 D HA 0.052 4.692 4.640 0.000 0.000 0.232 136 D C -0.315 176.025 176.300 0.066 0.000 1.055 136 D CA 0.320 54.352 54.000 0.053 0.000 0.891 136 D CB 0.331 41.156 40.800 0.041 0.000 0.897 136 D HN -0.011 nan 8.370 nan 0.000 0.529 137 S N 0.195 115.961 115.700 0.109 0.000 2.437 137 S HA 0.313 4.784 4.470 0.000 0.000 0.305 137 S C 0.312 175.023 174.600 0.185 0.000 1.109 137 S CA -0.800 57.482 58.200 0.137 0.000 1.099 137 S CB 1.830 65.128 63.200 0.163 0.000 1.004 137 S HN 0.136 nan 8.310 nan 0.000 0.475 138 S N 2.629 118.397 115.700 0.112 0.000 2.632 138 S HA 0.872 5.342 4.470 0.000 0.000 0.271 138 S C -0.432 174.263 174.600 0.158 0.000 1.260 138 S CA -0.654 57.558 58.200 0.019 0.000 1.010 138 S CB 0.319 63.486 63.200 -0.056 0.000 0.965 138 S HN 0.692 nan 8.310 nan 0.000 0.534 139 F N -1.925 118.015 119.950 -0.017 0.000 2.779 139 F HA 0.570 5.097 4.527 0.000 0.000 0.316 139 F C -1.451 174.345 175.800 -0.007 0.000 1.164 139 F CA -1.719 56.287 58.000 0.011 0.000 0.924 139 F CB 0.624 39.657 39.000 0.056 0.000 1.348 139 F HN 0.464 nan 8.300 nan 0.000 0.467 140 L N 2.788 124.139 121.223 0.212 0.000 2.410 140 L HA 0.112 4.452 4.340 0.000 0.000 0.273 140 L C 1.254 178.194 176.870 0.116 0.000 1.152 140 L CA -0.534 54.360 54.840 0.091 0.000 0.855 140 L CB 1.121 43.252 42.059 0.119 0.000 1.129 140 L HN 0.771 nan 8.230 nan 0.000 0.463 141 L N 3.282 124.483 121.223 -0.036 0.000 2.187 141 L HA -0.200 4.140 4.340 0.000 0.000 0.213 141 L C 2.558 179.490 176.870 0.103 0.000 1.100 141 L CA 1.965 56.796 54.840 -0.015 0.000 0.765 141 L CB -0.509 41.511 42.059 -0.064 0.000 0.904 141 L HN 0.863 nan 8.230 nan 0.000 0.437 142 S N -1.731 114.025 115.700 0.093 0.000 2.469 142 S HA -0.232 4.238 4.470 0.000 0.000 0.238 142 S C 1.828 176.500 174.600 0.119 0.000 0.998 142 S CA 1.089 59.342 58.200 0.087 0.000 0.957 142 S CB -0.535 62.698 63.200 0.055 0.000 0.764 142 S HN 0.689 nan 8.310 nan 0.000 0.514 143 E N 1.172 121.505 120.200 0.221 0.000 2.072 143 E HA -0.013 4.337 4.350 0.000 0.000 0.190 143 E C 2.019 178.838 176.600 0.365 0.000 0.982 143 E CA 0.741 57.297 56.400 0.260 0.000 0.803 143 E CB -0.191 29.749 29.700 0.399 0.000 0.755 143 E HN 0.502 nan 8.360 nan 0.000 0.453 144 L N 0.858 122.333 121.223 0.420 0.000 2.005 144 L HA -0.152 4.188 4.340 0.000 0.000 0.207 144 L C 2.851 179.878 176.870 0.261 0.000 1.072 144 L CA 1.985 57.063 54.840 0.396 0.000 0.744 144 L CB -0.794 41.425 42.059 0.266 0.000 0.895 144 L HN 0.434 nan 8.230 nan 0.000 0.433 145 T N -3.527 111.122 114.554 0.158 0.000 2.849 145 T HA -0.125 4.225 4.350 0.000 0.000 0.270 145 T C 1.764 176.513 174.700 0.082 0.000 1.066 145 T CA 1.041 63.202 62.100 0.102 0.000 1.130 145 T CB -0.798 68.127 68.868 0.095 0.000 0.864 145 T HN 0.427 nan 8.240 nan 0.000 0.481 146 G N 0.309 109.132 108.800 0.038 0.000 2.402 146 G HA2 0.007 3.967 3.960 0.000 0.000 0.216 146 G HA3 0.007 3.967 3.960 0.000 0.000 0.216 146 G C 1.135 175.957 174.900 -0.130 0.000 1.162 146 G CA 0.267 45.313 45.100 -0.090 0.000 0.777 146 G HN 0.517 nan 8.290 nan 0.000 0.539 147 F N 0.524 120.513 119.950 0.067 0.000 2.325 147 F HA 0.032 4.559 4.527 0.000 0.000 0.299 147 F C 2.713 178.519 175.800 0.011 0.000 1.090 147 F CA 0.348 58.379 58.000 0.051 0.000 1.392 147 F CB -0.261 38.783 39.000 0.074 0.000 1.053 147 F HN -0.032 nan 8.300 nan 0.000 0.521 148 V N 0.013 119.996 119.914 0.116 0.000 2.548 148 V HA -0.232 3.888 4.120 0.000 0.000 0.249 148 V C 2.541 178.589 176.094 -0.076 0.000 1.055 148 V CA 1.730 63.970 62.300 -0.101 0.000 1.065 148 V CB -0.572 31.041 31.823 -0.350 0.000 0.681 148 V HN 0.250 nan 8.190 nan 0.000 0.462 149 R N -0.017 120.529 120.500 0.076 0.000 2.066 149 R HA -0.120 4.221 4.340 0.000 0.000 0.232 149 R C 2.220 178.638 176.300 0.196 0.000 1.131 149 R CA 1.696 57.929 56.100 0.222 0.000 0.955 149 R CB -0.284 30.121 30.300 0.174 0.000 0.851 149 R HN 0.365 nan 8.270 nan 0.000 0.432 150 V N 1.372 121.359 119.914 0.121 0.000 2.261 150 V HA -0.231 3.889 4.120 0.000 0.000 0.246 150 V C 2.569 178.734 176.094 0.118 0.000 1.047 150 V CA 1.939 64.313 62.300 0.123 0.000 1.015 150 V CB -0.916 30.977 31.823 0.116 0.000 0.642 150 V HN 0.570 nan 8.190 nan 0.000 0.446 151 A N -0.170 122.710 122.820 0.100 0.000 1.849 151 A HA -0.355 3.965 4.320 0.000 0.000 0.217 151 A C 2.280 179.888 177.584 0.041 0.000 1.202 151 A CA 2.383 54.436 52.037 0.027 0.000 0.629 151 A CB -1.215 17.799 19.000 0.023 0.000 0.834 151 A HN 0.738 nan 8.150 nan 0.000 0.447 152 H N 0.736 119.812 119.070 0.010 0.000 2.319 152 H HA -0.187 4.369 4.556 0.000 0.000 0.297 152 H C 2.418 177.787 175.328 0.069 0.000 1.097 152 H CA 2.752 58.839 56.048 0.065 0.000 1.285 152 H CB -0.347 29.548 29.762 0.221 0.000 1.368 152 H HN 0.568 nan 8.280 nan 0.000 0.495 153 S N 0.619 116.398 115.700 0.132 0.000 2.387 153 S HA -0.145 4.325 4.470 0.000 0.000 0.230 153 S C 2.007 176.585 174.600 -0.037 0.000 1.035 153 S CA 1.870 60.099 58.200 0.048 0.000 1.014 153 S CB -1.059 62.219 63.200 0.130 0.000 0.836 153 S HN 0.388 nan 8.310 nan 0.000 0.466 154 V N -1.301 118.601 119.914 -0.019 0.000 3.331 154 V HA 0.476 4.596 4.120 0.000 0.000 0.332 154 V C 0.364 176.389 176.094 -0.115 0.000 1.341 154 V CA -0.525 61.758 62.300 -0.028 0.000 1.218 154 V CB -1.448 30.402 31.823 0.044 0.000 1.152 154 V HN 0.481 nan 8.190 nan 0.000 0.445 155 R N -0.041 120.364 120.500 -0.159 0.000 3.251 155 R HA -0.186 4.155 4.340 0.000 0.000 0.249 155 R C -0.103 176.095 176.300 -0.170 0.000 0.949 155 R CA 0.869 56.865 56.100 -0.173 0.000 0.645 155 R CB -1.875 28.327 30.300 -0.163 0.000 1.065 155 R HN 0.728 nan 8.270 nan 0.000 0.452 156 K N 0.650 120.951 120.400 -0.166 0.000 2.480 156 K HA 0.450 4.770 4.320 0.000 0.000 0.258 156 K C -0.412 176.083 176.600 -0.175 0.000 0.990 156 K CA -1.002 55.160 56.287 -0.208 0.000 0.857 156 K CB 2.037 34.379 32.500 -0.263 0.000 1.384 156 K HN -0.007 nan 8.250 nan 0.000 0.446 157 K N 1.682 121.932 120.400 -0.249 0.000 2.183 157 K HA 0.284 4.604 4.320 0.000 0.000 0.274 157 K C -0.693 175.876 176.600 -0.051 0.000 1.009 157 K CA -0.868 55.308 56.287 -0.185 0.000 0.888 157 K CB 1.049 33.332 32.500 -0.361 0.000 1.078 157 K HN 0.229 nan 8.250 nan 0.000 0.459 158 L N 4.090 125.321 121.223 0.014 0.000 2.290 158 L HA 0.290 4.630 4.340 0.000 0.000 0.284 158 L C -1.205 175.735 176.870 0.118 0.000 1.078 158 L CA -0.427 54.450 54.840 0.062 0.000 0.815 158 L CB 0.517 42.615 42.059 0.065 0.000 1.162 158 L HN 0.471 nan 8.230 nan 0.000 0.435 159 L N 6.682 127.978 121.223 0.121 0.000 2.305 159 L HA 0.528 4.868 4.340 0.000 0.000 0.284 159 L C -0.587 176.353 176.870 0.116 0.000 1.013 159 L CA -0.043 54.871 54.840 0.123 0.000 0.819 159 L CB 1.150 43.225 42.059 0.026 0.000 1.227 159 L HN 0.564 nan 8.230 nan 0.000 0.417 160 I N 5.217 125.898 120.570 0.185 0.000 2.291 160 I HA 0.403 4.573 4.170 0.000 0.000 0.292 160 I C 0.264 176.519 176.117 0.230 0.000 1.064 160 I CA -0.229 61.204 61.300 0.221 0.000 1.269 160 I CB 1.165 39.326 38.000 0.269 0.000 1.418 160 I HN 0.732 nan 8.210 nan 0.000 0.485 161 A N 8.535 131.441 122.820 0.143 0.000 2.253 161 A HA 0.679 4.999 4.320 0.000 0.000 0.316 161 A C -0.293 177.273 177.584 -0.031 0.000 1.327 161 A CA -0.405 51.614 52.037 -0.030 0.000 0.917 161 A CB 0.096 19.128 19.000 0.054 0.000 1.162 161 A HN 0.688 nan 8.150 nan 0.000 0.535 162 I N 3.046 123.573 120.570 -0.072 0.000 2.336 162 I HA 0.239 4.409 4.170 0.000 0.000 0.292 162 I C -0.446 175.642 176.117 -0.048 0.000 0.991 162 I CA -0.769 60.549 61.300 0.030 0.000 1.227 162 I CB 1.930 39.996 38.000 0.110 0.000 1.366 162 I HN 0.257 nan 8.210 nan 0.000 0.466 163 V N 5.936 125.852 119.914 0.003 0.000 2.339 163 V HA 0.056 4.176 4.120 0.000 0.000 0.261 163 V C 0.006 176.114 176.094 0.024 0.000 1.058 163 V CA -0.636 61.663 62.300 -0.002 0.000 0.897 163 V CB 0.555 32.394 31.823 0.027 0.000 1.052 163 V HN 0.796 nan 8.190 nan 0.000 0.480 164 D N 4.540 124.947 120.400 0.011 0.000 2.384 164 D HA 0.276 4.916 4.640 0.000 0.000 0.244 164 D C 1.360 177.677 176.300 0.028 0.000 1.251 164 D CA 0.080 54.096 54.000 0.026 0.000 0.961 164 D CB 1.154 41.967 40.800 0.022 0.000 1.116 164 D HN 0.377 nan 8.370 nan 0.000 0.484 165 A N 0.283 123.120 122.820 0.029 0.000 2.084 165 A HA -0.194 4.126 4.320 0.000 0.000 0.221 165 A C 1.418 179.016 177.584 0.024 0.000 1.161 165 A CA 1.568 53.622 52.037 0.028 0.000 0.653 165 A CB -0.585 18.430 19.000 0.024 0.000 0.802 165 A HN 0.580 nan 8.150 nan 0.000 0.457 166 D N -1.747 118.665 120.400 0.020 0.000 2.349 166 D HA 0.259 4.899 4.640 0.000 0.000 0.215 166 D C 1.484 177.795 176.300 0.018 0.000 1.016 166 D CA 1.129 55.139 54.000 0.017 0.000 0.870 166 D CB 0.167 40.974 40.800 0.012 0.000 0.917 166 D HN 0.594 nan 8.370 nan 0.000 0.524 167 G N 0.802 109.615 108.800 0.021 0.000 2.195 167 G HA2 -0.224 3.736 3.960 0.000 0.000 0.246 167 G HA3 -0.224 3.736 3.960 0.000 0.000 0.246 167 G C 0.065 174.973 174.900 0.013 0.000 0.984 167 G CA -0.068 45.048 45.100 0.026 0.000 0.633 167 G HN 0.237 nan 8.290 nan 0.000 0.525 168 D N 0.109 120.508 120.400 -0.001 0.000 2.377 168 D HA 0.566 5.206 4.640 0.000 0.000 0.245 168 D C 0.563 176.826 176.300 -0.061 0.000 1.196 168 D CA 0.129 54.116 54.000 -0.021 0.000 0.962 168 D CB 1.086 41.875 40.800 -0.018 0.000 1.127 168 D HN 0.233 nan 8.370 nan 0.000 0.471 169 I N 0.560 121.060 120.570 -0.116 0.000 2.378 169 I HA 0.186 4.356 4.170 0.000 0.000 0.291 169 I C -0.435 175.440 176.117 -0.402 0.000 0.992 169 I CA -0.653 60.478 61.300 -0.282 0.000 1.154 169 I CB 1.834 39.619 38.000 -0.358 0.000 1.315 169 I HN -0.076 nan 8.210 nan 0.000 0.448 170 V N 6.580 126.252 119.914 -0.404 0.000 2.459 170 V HA 0.435 4.555 4.120 0.000 0.000 0.295 170 V C -0.884 174.935 176.094 -0.457 0.000 1.029 170 V CA -0.833 61.273 62.300 -0.324 0.000 0.874 170 V CB 1.188 32.975 31.823 -0.061 0.000 0.985 170 V HN 0.407 nan 8.190 nan 0.000 0.438 171 Y N 3.516 123.671 120.300 -0.243 0.000 2.409 171 Y HA 0.747 5.297 4.550 0.000 0.000 0.339 171 Y C -0.560 175.079 175.900 -0.435 0.000 1.033 171 Y CA -0.727 57.247 58.100 -0.209 0.000 1.094 171 Y CB 1.715 40.059 38.460 -0.193 0.000 1.210 171 Y HN 0.540 nan 8.280 nan 0.000 0.456 172 Y N 0.813 121.205 120.300 0.153 0.000 2.524 172 Y HA 0.289 4.839 4.550 0.000 0.000 0.347 172 Y C -0.379 175.578 175.900 0.095 0.000 1.005 172 Y CA -1.267 56.891 58.100 0.097 0.000 1.025 172 Y CB 2.045 40.542 38.460 0.062 0.000 1.275 172 Y HN 0.577 nan 8.280 nan 0.000 0.460 173 N N 2.999 121.839 118.700 0.233 0.000 2.362 173 N HA 0.539 5.279 4.740 0.000 0.000 0.298 173 N C -1.649 173.940 175.510 0.132 0.000 1.048 173 N CA -0.420 52.726 53.050 0.161 0.000 0.858 173 N CB 1.299 39.864 38.487 0.129 0.000 1.218 173 N HN 0.789 nan 8.380 nan 0.000 0.488 174 M N 2.746 122.396 119.600 0.084 0.000 2.263 174 M HA 0.282 4.762 4.480 0.000 0.000 0.295 174 M C -1.106 175.173 176.300 -0.035 0.000 1.028 174 M CA -0.340 54.980 55.300 0.033 0.000 0.921 174 M CB 1.738 34.357 32.600 0.032 0.000 1.601 174 M HN 0.706 nan 8.290 nan 0.000 0.440 175 T N 0.361 114.884 114.554 -0.052 0.000 2.841 175 T HA 0.573 4.923 4.350 0.000 0.000 0.296 175 T C -0.941 173.708 174.700 -0.085 0.000 1.166 175 T CA -0.665 61.368 62.100 -0.112 0.000 1.007 175 T CB 0.895 69.756 68.868 -0.013 0.000 1.253 175 T HN 0.453 nan 8.240 nan 0.000 0.511 176 Y N -0.044 120.256 120.300 -0.001 0.000 2.314 176 Y HA 0.579 5.129 4.550 0.000 0.000 0.334 176 Y C 0.445 176.337 175.900 -0.013 0.000 1.266 176 Y CA -0.643 57.437 58.100 -0.033 0.000 1.391 176 Y CB 0.768 39.166 38.460 -0.103 0.000 1.306 176 Y HN 0.574 nan 8.280 nan 0.000 0.558 177 V N 1.907 121.921 119.914 0.167 0.000 2.851 177 V HA 0.323 4.444 4.120 0.000 0.000 0.307 177 V C -0.704 175.419 176.094 0.049 0.000 1.129 177 V CA -1.673 60.678 62.300 0.086 0.000 0.932 177 V CB 2.018 33.878 31.823 0.062 0.000 1.024 177 V HN 0.620 nan 8.190 nan 0.000 0.426 178 K N 4.964 125.381 120.400 0.029 0.000 2.419 178 K HA 0.472 4.792 4.320 0.000 0.000 0.244 178 K C -1.885 174.720 176.600 0.009 0.000 1.045 178 K CA -1.009 55.282 56.287 0.007 0.000 1.004 178 K CB 1.142 33.640 32.500 -0.003 0.000 1.376 178 K HN 0.766 nan 8.250 nan 0.000 0.460 179 P HA 0.000 nan 4.420 nan 0.000 0.216 179 P CA 0.000 63.105 63.100 0.008 0.000 0.800 179 P CB 0.000 31.704 31.700 0.008 0.000 0.726