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 3htj_1_B DATA FIRST_RESID 8 DATA SEQUENCE ERRQRIIDAA IRVVGQKGIA GLSHRTVAAE ADVPLGSTTY HFATLDDLMV DATA SEQUENCE AALRQANEGF ARVVAAHPAL SDPEADLSGE LARVLGEWLG GDRTGVELEY DATA SEQUENCE ELYLAALRRP ALRPVAAEWA EGVGALLAAR TDPTTARALV AVLDGICLQV DATA SEQUENCE LLTDTPYDEE YAREVLTRLI PV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.596 176.600 -0.007 0.000 1.382 8 E CA 0.000 56.409 56.400 0.015 0.000 0.976 8 E CB 0.000 29.724 29.700 0.040 0.000 0.812 9 R N 0.674 121.145 120.500 -0.050 0.000 2.146 9 R HA 0.402 4.739 4.340 -0.006 0.000 0.206 9 R C 2.289 178.490 176.300 -0.165 0.000 1.049 9 R CA 0.738 56.782 56.100 -0.093 0.000 1.029 9 R CB 0.043 30.294 30.300 -0.083 0.000 0.949 9 R HN 0.270 nan 8.270 nan 0.000 0.471 10 R N 0.890 121.237 120.500 -0.255 0.000 2.117 10 R HA -0.142 4.194 4.340 -0.006 0.000 0.243 10 R C 1.806 178.131 176.300 0.042 0.000 1.143 10 R CA 1.437 57.500 56.100 -0.061 0.000 0.968 10 R CB -0.126 30.176 30.300 0.003 0.000 0.863 10 R HN 0.315 nan 8.270 nan 0.000 0.444 11 Q N 0.267 120.071 119.800 0.006 0.000 1.965 11 Q HA -0.146 4.190 4.340 -0.006 0.000 0.200 11 Q C 2.078 178.079 176.000 0.000 0.000 0.981 11 Q CA 1.357 57.169 55.803 0.015 0.000 0.834 11 Q CB -0.390 28.355 28.738 0.012 0.000 0.900 11 Q HN 0.175 nan 8.270 nan 0.000 0.426 12 R N 1.157 121.654 120.500 -0.005 0.000 2.185 12 R HA -0.156 4.181 4.340 -0.006 0.000 0.247 12 R C 2.197 178.491 176.300 -0.009 0.000 1.159 12 R CA 1.711 57.809 56.100 -0.003 0.000 0.988 12 R CB -0.466 29.835 30.300 0.002 0.000 0.871 12 R HN 0.496 nan 8.270 nan 0.000 0.458 13 I N -3.497 117.063 120.570 -0.016 0.000 3.228 13 I HA 0.096 4.263 4.170 -0.006 0.000 0.279 13 I C 1.702 177.765 176.117 -0.090 0.000 1.221 13 I CA 0.565 61.846 61.300 -0.031 0.000 1.458 13 I CB -0.061 37.941 38.000 0.003 0.000 1.105 13 I HN 0.057 nan 8.210 nan 0.000 0.445 14 I N 1.998 122.525 120.570 -0.073 0.000 2.233 14 I HA -0.192 3.975 4.170 -0.006 0.000 0.243 14 I C 1.964 178.041 176.117 -0.067 0.000 1.093 14 I CA 1.344 62.583 61.300 -0.102 0.000 1.380 14 I CB -0.387 37.598 38.000 -0.024 0.000 1.067 14 I HN 0.219 nan 8.210 nan 0.000 0.413 15 D N 1.031 121.411 120.400 -0.032 0.000 2.263 15 D HA -0.123 4.514 4.640 -0.006 0.000 0.208 15 D C 2.102 178.387 176.300 -0.026 0.000 0.971 15 D CA 1.255 55.243 54.000 -0.019 0.000 0.867 15 D CB 0.103 40.900 40.800 -0.006 0.000 0.929 15 D HN 0.359 nan 8.370 nan 0.000 0.492 16 A N 0.778 123.575 122.820 -0.038 0.000 2.067 16 A HA 0.128 4.445 4.320 -0.006 0.000 0.217 16 A C 2.261 179.813 177.584 -0.054 0.000 1.156 16 A CA 1.348 53.363 52.037 -0.037 0.000 0.683 16 A CB -0.123 18.857 19.000 -0.034 0.000 0.808 16 A HN 0.215 nan 8.150 nan 0.000 0.455 17 A N 0.001 122.772 122.820 -0.083 0.000 1.930 17 A HA 0.089 4.405 4.320 -0.006 0.000 0.215 17 A C 1.973 179.524 177.584 -0.055 0.000 1.176 17 A CA 1.208 53.187 52.037 -0.098 0.000 0.632 17 A CB -0.451 18.451 19.000 -0.164 0.000 0.819 17 A HN 0.446 nan 8.150 nan 0.000 0.445 18 I N -1.138 119.410 120.570 -0.035 0.000 2.546 18 I HA -0.128 4.039 4.170 -0.006 0.000 0.255 18 I C 2.592 178.709 176.117 0.000 0.000 1.163 18 I CA 1.047 62.344 61.300 -0.006 0.000 1.457 18 I CB -0.197 37.807 38.000 0.007 0.000 1.092 18 I HN 0.298 nan 8.210 nan 0.000 0.434 19 R N 0.578 121.073 120.500 -0.008 0.000 2.093 19 R HA -0.053 4.284 4.340 -0.006 0.000 0.224 19 R C 2.198 178.494 176.300 -0.007 0.000 1.101 19 R CA 0.928 57.025 56.100 -0.004 0.000 0.979 19 R CB 0.131 30.428 30.300 -0.006 0.000 0.877 19 R HN 0.145 nan 8.270 nan 0.000 0.441 20 V N 0.102 120.006 119.914 -0.017 0.000 2.591 20 V HA -0.134 3.983 4.120 -0.006 0.000 0.249 20 V C 2.111 178.197 176.094 -0.014 0.000 1.053 20 V CA 1.053 63.342 62.300 -0.018 0.000 1.068 20 V CB 0.448 32.253 31.823 -0.030 0.000 0.689 20 V HN 0.144 nan 8.190 nan 0.000 0.462 21 V N 0.722 120.629 119.914 -0.012 0.000 2.302 21 V HA -0.066 4.050 4.120 -0.006 0.000 0.243 21 V C 2.726 178.825 176.094 0.009 0.000 1.036 21 V CA 1.972 64.272 62.300 -0.001 0.000 1.020 21 V CB -1.484 30.343 31.823 0.006 0.000 0.657 21 V HN 0.552 nan 8.190 nan 0.000 0.453 22 G N -1.035 107.773 108.800 0.014 0.000 2.503 22 G HA2 -0.316 3.641 3.960 -0.006 0.000 0.221 22 G HA3 -0.316 3.641 3.960 -0.006 0.000 0.221 22 G C 1.539 176.443 174.900 0.006 0.000 1.131 22 G CA 1.270 46.379 45.100 0.016 0.000 0.756 22 G HN 0.563 nan 8.290 nan 0.000 0.572 23 Q N -0.879 118.922 119.800 0.002 0.000 2.159 23 Q HA 0.088 4.424 4.340 -0.006 0.000 0.194 23 Q C 2.217 178.216 176.000 -0.002 0.000 0.968 23 Q CA 0.620 56.423 55.803 -0.001 0.000 0.837 23 Q CB 0.108 28.845 28.738 -0.002 0.000 0.920 23 Q HN 0.171 nan 8.270 nan 0.000 0.485 24 K N -0.108 120.290 120.400 -0.003 0.000 2.367 24 K HA 0.199 4.516 4.320 -0.006 0.000 0.194 24 K C 0.391 176.989 176.600 -0.003 0.000 1.027 24 K CA 0.648 56.933 56.287 -0.004 0.000 1.075 24 K CB 0.814 33.311 32.500 -0.006 0.000 0.845 24 K HN 0.317 nan 8.250 nan 0.000 0.529 25 G N 1.943 110.743 108.800 -0.000 0.000 2.801 25 G HA2 -0.262 3.694 3.960 -0.006 0.000 0.686 25 G HA3 -0.262 3.694 3.960 -0.006 0.000 0.686 25 G C 0.885 175.784 174.900 -0.002 0.000 1.507 25 G CA -0.212 44.890 45.100 0.004 0.000 0.980 25 G HN 0.123 nan 8.290 nan 0.000 0.589 26 I N 1.193 121.762 120.570 -0.000 0.000 2.161 26 I HA -0.407 3.760 4.170 -0.006 0.000 0.246 26 I C 3.216 179.325 176.117 -0.014 0.000 1.048 26 I CA 2.695 63.989 61.300 -0.010 0.000 1.314 26 I CB -0.613 37.383 38.000 -0.007 0.000 1.014 26 I HN 0.922 nan 8.210 nan 0.000 0.418 27 A N 0.442 123.257 122.820 -0.008 0.000 2.032 27 A HA -0.171 4.146 4.320 -0.006 0.000 0.221 27 A C 2.082 179.661 177.584 -0.008 0.000 1.165 27 A CA 1.979 54.011 52.037 -0.007 0.000 0.645 27 A CB -1.108 17.890 19.000 -0.004 0.000 0.807 27 A HN 0.560 nan 8.150 nan 0.000 0.453 28 G N -1.590 107.204 108.800 -0.010 0.000 3.518 28 G HA2 0.431 4.388 3.960 -0.006 0.000 0.273 28 G HA3 0.431 4.388 3.960 -0.006 0.000 0.273 28 G C -0.220 174.670 174.900 -0.018 0.000 1.199 28 G CA -0.158 44.936 45.100 -0.010 0.000 0.899 28 G HN 0.296 nan 8.290 nan 0.000 0.533 29 L N 2.423 123.630 121.223 -0.027 0.000 2.294 29 L HA 0.680 5.016 4.340 -0.006 0.000 0.283 29 L C -0.101 176.734 176.870 -0.058 0.000 1.015 29 L CA -0.664 54.147 54.840 -0.049 0.000 0.831 29 L CB 1.592 43.613 42.059 -0.063 0.000 1.217 29 L HN 0.107 nan 8.230 nan 0.000 0.420 30 S N 0.762 116.429 115.700 -0.055 0.000 2.618 30 S HA 0.436 4.903 4.470 -0.006 0.000 0.277 30 S C 0.748 175.323 174.600 -0.042 0.000 1.138 30 S CA -0.659 57.519 58.200 -0.037 0.000 0.844 30 S CB 1.013 64.230 63.200 0.029 0.000 1.127 30 S HN 0.650 nan 8.310 nan 0.000 0.474 31 H N 0.923 120.003 119.070 0.016 0.000 2.353 31 H HA -0.086 4.465 4.556 -0.008 0.000 0.298 31 H C 2.316 177.659 175.328 0.026 0.000 1.103 31 H CA 2.524 58.589 56.048 0.028 0.000 1.293 31 H CB -0.107 29.686 29.762 0.052 0.000 1.372 31 H HN 0.672 nan 8.280 nan 0.000 0.501 32 R N 0.411 121.003 120.500 0.154 0.000 2.073 32 R HA -0.123 4.214 4.340 -0.006 0.000 0.234 32 R C 2.279 178.610 176.300 0.052 0.000 1.134 32 R CA 2.164 58.317 56.100 0.088 0.000 0.952 32 R CB -1.108 29.233 30.300 0.068 0.000 0.850 32 R HN 0.199 nan 8.270 nan 0.000 0.433 33 T N 0.048 114.622 114.554 0.034 0.000 2.665 33 T HA -0.145 4.201 4.350 -0.006 0.000 0.268 33 T C 1.684 176.384 174.700 0.000 0.000 1.035 33 T CA 2.264 64.370 62.100 0.009 0.000 1.151 33 T CB -0.319 68.545 68.868 -0.006 0.000 0.862 33 T HN 0.296 nan 8.240 nan 0.000 0.438 34 V N 0.233 120.140 119.914 -0.012 0.000 2.488 34 V HA 0.201 4.317 4.120 -0.006 0.000 0.246 34 V C 2.693 178.792 176.094 0.009 0.000 1.046 34 V CA 1.267 63.553 62.300 -0.023 0.000 1.053 34 V CB -1.557 30.224 31.823 -0.071 0.000 0.679 34 V HN 0.414 nan 8.190 nan 0.000 0.458 35 A N 0.831 123.676 122.820 0.042 0.000 2.032 35 A HA -0.023 4.293 4.320 -0.006 0.000 0.221 35 A C 2.407 180.015 177.584 0.041 0.000 1.165 35 A CA 2.449 54.522 52.037 0.060 0.000 0.645 35 A CB -0.868 18.184 19.000 0.086 0.000 0.807 35 A HN 0.932 nan 8.150 nan 0.000 0.453 36 A N -0.925 121.912 122.820 0.030 0.000 1.874 36 A HA -0.033 4.284 4.320 -0.006 0.000 0.214 36 A C 2.042 179.635 177.584 0.015 0.000 1.189 36 A CA 1.386 53.437 52.037 0.022 0.000 0.615 36 A CB -0.334 18.677 19.000 0.018 0.000 0.830 36 A HN 0.413 nan 8.150 nan 0.000 0.443 37 E N 0.135 120.340 120.200 0.008 0.000 2.001 37 E HA -0.137 4.209 4.350 -0.006 0.000 0.195 37 E C 2.407 179.011 176.600 0.006 0.000 1.002 37 E CA 1.321 57.722 56.400 0.003 0.000 0.819 37 E CB -0.749 28.947 29.700 -0.007 0.000 0.769 37 E HN 0.465 nan 8.360 nan 0.000 0.454 38 A N 1.049 123.872 122.820 0.006 0.000 2.042 38 A HA -0.229 4.087 4.320 -0.006 0.000 0.222 38 A C 0.717 178.312 177.584 0.018 0.000 1.167 38 A CA 1.677 53.720 52.037 0.010 0.000 0.649 38 A CB -0.325 18.684 19.000 0.015 0.000 0.809 38 A HN 0.404 nan 8.150 nan 0.000 0.457 39 D N -1.621 118.792 120.400 0.021 0.000 2.739 39 D HA -0.119 4.518 4.640 -0.006 0.000 0.240 39 D C -0.146 176.172 176.300 0.031 0.000 1.114 39 D CA 1.066 55.080 54.000 0.023 0.000 0.695 39 D CB -1.542 39.268 40.800 0.018 0.000 1.078 39 D HN 1.043 nan 8.370 nan 0.000 0.434 40 V N -3.041 116.898 119.914 0.042 0.000 3.167 40 V HA 0.859 4.976 4.120 -0.006 0.000 0.310 40 V C -2.417 173.713 176.094 0.060 0.000 1.207 40 V CA -1.499 60.834 62.300 0.053 0.000 1.059 40 V CB 1.918 33.783 31.823 0.071 0.000 1.079 40 V HN -0.038 nan 8.190 nan 0.000 0.446 41 P HA 0.151 nan 4.420 nan 0.000 0.271 41 P C 0.666 178.015 177.300 0.081 0.000 1.218 41 P CA -0.188 62.948 63.100 0.059 0.000 0.780 41 P CB 1.302 33.029 31.700 0.046 0.000 0.901 42 L N 3.421 124.685 121.223 0.068 0.000 2.129 42 L HA -0.079 4.258 4.340 -0.006 0.000 0.212 42 L C 2.195 179.117 176.870 0.086 0.000 1.087 42 L CA 2.601 57.489 54.840 0.080 0.000 0.757 42 L CB -1.544 40.547 42.059 0.054 0.000 0.896 42 L HN 0.565 nan 8.230 nan 0.000 0.434 43 G N -2.075 106.765 108.800 0.067 0.000 2.534 43 G HA2 -0.180 3.777 3.960 -0.006 0.000 0.217 43 G HA3 -0.180 3.777 3.960 -0.006 0.000 0.217 43 G C 1.609 176.579 174.900 0.116 0.000 1.128 43 G CA 0.730 45.868 45.100 0.063 0.000 0.784 43 G HN 0.482 nan 8.290 nan 0.000 0.542 44 S N -0.587 115.207 115.700 0.157 0.000 2.456 44 S HA -0.011 4.455 4.470 -0.006 0.000 0.224 44 S C 2.433 177.294 174.600 0.435 0.000 1.035 44 S CA 1.529 59.888 58.200 0.266 0.000 0.940 44 S CB -0.178 63.163 63.200 0.235 0.000 0.799 44 S HN 0.268 nan 8.310 nan 0.000 0.508 45 T N 1.834 116.585 114.554 0.328 0.000 2.777 45 T HA -0.079 4.268 4.350 -0.006 0.000 0.266 45 T C 2.088 177.067 174.700 0.464 0.000 1.040 45 T CA 1.948 64.275 62.100 0.378 0.000 1.141 45 T CB -0.767 68.268 68.868 0.277 0.000 0.868 45 T HN 0.782 nan 8.240 nan 0.000 0.444 46 T N -0.004 114.732 114.554 0.304 0.000 2.867 46 T HA -0.109 4.237 4.350 -0.006 0.000 0.268 46 T C 1.709 176.519 174.700 0.183 0.000 1.057 46 T CA 0.830 63.015 62.100 0.140 0.000 1.136 46 T CB -0.658 68.169 68.868 -0.068 0.000 0.874 46 T HN 0.384 nan 8.240 nan 0.000 0.466 47 Y N 2.696 123.034 120.300 0.063 0.000 2.034 47 Y HA -0.184 4.367 4.550 0.003 0.000 0.269 47 Y C 2.510 178.362 175.900 -0.080 0.000 1.125 47 Y CA 1.655 59.715 58.100 -0.067 0.000 1.097 47 Y CB -1.130 37.212 38.460 -0.196 0.000 0.978 47 Y HN 0.329 nan 8.280 nan 0.000 0.480 48 H N -1.578 117.441 119.070 -0.085 0.000 2.426 48 H HA -0.090 4.460 4.556 -0.010 0.000 0.298 48 H C -0.275 174.688 175.328 -0.609 0.000 1.107 48 H CA 1.758 57.587 56.048 -0.365 0.000 1.298 48 H CB -0.412 29.284 29.762 -0.111 0.000 1.377 48 H HN 0.173 nan 8.280 nan 0.000 0.519 49 F N -1.039 118.988 119.950 0.127 0.000 2.676 49 F HA 0.455 4.983 4.527 0.003 0.000 0.371 49 F C 0.863 176.770 175.800 0.178 0.000 1.141 49 F CA -0.489 57.582 58.000 0.118 0.000 1.133 49 F CB 0.986 40.057 39.000 0.118 0.000 1.376 49 F HN 0.020 nan 8.300 nan 0.000 0.491 50 A N 1.190 124.111 122.820 0.169 0.000 1.873 50 A HA -0.121 4.195 4.320 -0.006 0.000 0.218 50 A C 1.475 179.200 177.584 0.234 0.000 1.193 50 A CA 2.313 54.428 52.037 0.131 0.000 0.629 50 A CB -0.513 18.510 19.000 0.039 0.000 0.826 50 A HN 0.549 nan 8.150 nan 0.000 0.447 51 T N -2.734 111.963 114.554 0.237 0.000 2.949 51 T HA 0.552 4.899 4.350 -0.006 0.000 0.287 51 T C 0.984 175.799 174.700 0.192 0.000 1.034 51 T CA -0.514 61.721 62.100 0.226 0.000 1.018 51 T CB 0.804 69.746 68.868 0.124 0.000 1.135 51 T HN 0.151 nan 8.240 nan 0.000 0.532 52 L N 1.110 122.383 121.223 0.083 0.000 2.156 52 L HA 0.049 4.386 4.340 -0.006 0.000 0.208 52 L C 2.119 178.984 176.870 -0.009 0.000 1.095 52 L CA 0.898 55.699 54.840 -0.065 0.000 0.770 52 L CB -0.361 41.643 42.059 -0.092 0.000 0.914 52 L HN 0.639 nan 8.230 nan 0.000 0.439 53 D N 0.144 120.565 120.400 0.035 0.000 2.182 53 D HA -0.211 4.426 4.640 -0.006 0.000 0.201 53 D C 1.801 178.144 176.300 0.071 0.000 0.986 53 D CA 1.152 55.175 54.000 0.038 0.000 0.847 53 D CB -0.124 40.700 40.800 0.039 0.000 0.942 53 D HN 0.316 nan 8.370 nan 0.000 0.467 54 D N -0.251 120.228 120.400 0.131 0.000 2.123 54 D HA -0.085 4.551 4.640 -0.006 0.000 0.200 54 D C 1.999 178.499 176.300 0.332 0.000 0.976 54 D CA 0.295 54.435 54.000 0.235 0.000 0.831 54 D CB 0.065 41.032 40.800 0.280 0.000 0.974 54 D HN 0.130 nan 8.370 nan 0.000 0.469 55 L N 0.394 121.724 121.223 0.180 0.000 2.551 55 L HA 0.042 4.379 4.340 -0.006 0.000 0.228 55 L C 1.810 178.550 176.870 -0.217 0.000 1.153 55 L CA 0.948 55.562 54.840 -0.377 0.000 0.851 55 L CB -0.249 41.461 42.059 -0.581 0.000 0.959 55 L HN -0.055 nan 8.230 nan 0.000 0.451 56 M N -2.690 116.877 119.600 -0.056 0.000 2.552 56 M HA -0.002 4.475 4.480 -0.006 0.000 0.264 56 M C 1.754 178.066 176.300 0.020 0.000 1.159 56 M CA 0.589 55.870 55.300 -0.031 0.000 1.176 56 M CB 0.305 32.895 32.600 -0.017 0.000 1.327 56 M HN 0.097 nan 8.290 nan 0.000 0.481 57 V N 0.270 120.218 119.914 0.058 0.000 2.453 57 V HA -0.160 3.957 4.120 -0.006 0.000 0.247 57 V C 2.502 178.652 176.094 0.093 0.000 1.048 57 V CA 1.730 64.078 62.300 0.080 0.000 1.049 57 V CB -1.224 30.652 31.823 0.089 0.000 0.672 57 V HN 0.524 nan 8.190 nan 0.000 0.457 58 A N 0.426 123.319 122.820 0.121 0.000 1.858 58 A HA -0.160 4.157 4.320 -0.006 0.000 0.216 58 A C 2.484 180.102 177.584 0.058 0.000 1.190 58 A CA 2.272 54.393 52.037 0.141 0.000 0.617 58 A CB -0.992 18.155 19.000 0.245 0.000 0.827 58 A HN 0.554 nan 8.150 nan 0.000 0.443 59 A N -0.511 122.308 122.820 -0.001 0.000 1.859 59 A HA -0.159 4.158 4.320 -0.006 0.000 0.217 59 A C 2.192 179.801 177.584 0.042 0.000 1.198 59 A CA 2.042 54.077 52.037 -0.003 0.000 0.629 59 A CB -0.828 18.154 19.000 -0.029 0.000 0.830 59 A HN 0.856 nan 8.150 nan 0.000 0.446 60 L N -0.604 120.659 121.223 0.066 0.000 2.141 60 L HA -0.022 4.314 4.340 -0.006 0.000 0.209 60 L C 2.397 179.325 176.870 0.098 0.000 1.094 60 L CA 2.062 56.966 54.840 0.107 0.000 0.763 60 L CB -0.496 41.650 42.059 0.145 0.000 0.908 60 L HN 0.440 nan 8.230 nan 0.000 0.437 61 R N -1.020 119.530 120.500 0.083 0.000 2.148 61 R HA -0.185 4.151 4.340 -0.006 0.000 0.227 61 R C 2.281 178.611 176.300 0.049 0.000 1.103 61 R CA 1.546 57.688 56.100 0.071 0.000 0.983 61 R CB -0.077 30.266 30.300 0.072 0.000 0.874 61 R HN 0.605 nan 8.270 nan 0.000 0.451 62 Q N -0.661 119.167 119.800 0.046 0.000 2.163 62 Q HA -0.024 4.313 4.340 -0.006 0.000 0.198 62 Q C 1.798 177.809 176.000 0.019 0.000 0.954 62 Q CA 1.062 56.883 55.803 0.031 0.000 0.851 62 Q CB 0.059 28.815 28.738 0.031 0.000 0.928 62 Q HN 0.371 nan 8.270 nan 0.000 0.459 63 A N 1.179 124.015 122.820 0.027 0.000 1.877 63 A HA -0.239 4.077 4.320 -0.006 0.000 0.216 63 A C 1.684 179.243 177.584 -0.041 0.000 1.186 63 A CA 1.703 53.746 52.037 0.010 0.000 0.620 63 A CB -0.992 18.037 19.000 0.048 0.000 0.822 63 A HN 0.610 nan 8.150 nan 0.000 0.443 64 N N -0.430 118.255 118.700 -0.023 0.000 2.133 64 N HA -0.258 4.478 4.740 -0.006 0.000 0.193 64 N C 1.710 177.193 175.510 -0.044 0.000 1.012 64 N CA 1.689 54.709 53.050 -0.050 0.000 0.871 64 N CB -0.235 38.259 38.487 0.012 0.000 1.011 64 N HN 0.669 nan 8.380 nan 0.000 0.435 65 E N 0.040 120.223 120.200 -0.028 0.000 2.033 65 E HA -0.197 4.150 4.350 -0.006 0.000 0.199 65 E C 2.269 178.846 176.600 -0.039 0.000 1.011 65 E CA 1.196 57.577 56.400 -0.032 0.000 0.815 65 E CB -0.407 29.282 29.700 -0.017 0.000 0.755 65 E HN 0.472 nan 8.360 nan 0.000 0.451 66 G N 0.957 109.732 108.800 -0.041 0.000 2.596 66 G HA2 -0.323 3.634 3.960 -0.006 0.000 0.223 66 G HA3 -0.323 3.634 3.960 -0.006 0.000 0.223 66 G C 1.319 176.192 174.900 -0.045 0.000 1.120 66 G CA 0.942 46.013 45.100 -0.049 0.000 0.752 66 G HN 0.225 nan 8.290 nan 0.000 0.596 67 F N 2.490 122.251 119.950 -0.315 0.000 2.216 67 F HA 0.116 4.638 4.527 -0.008 0.000 0.300 67 F C 2.657 178.301 175.800 -0.259 0.000 1.085 67 F CA 0.520 58.285 58.000 -0.391 0.000 1.326 67 F CB -0.734 37.963 39.000 -0.505 0.000 1.027 67 F HN 0.270 nan 8.300 nan 0.000 0.497 68 A N 1.013 123.750 122.820 -0.139 0.000 1.832 68 A HA -0.185 4.132 4.320 -0.006 0.000 0.214 68 A C 2.355 179.865 177.584 -0.123 0.000 1.200 68 A CA 1.609 53.524 52.037 -0.203 0.000 0.610 68 A CB -0.816 18.101 19.000 -0.138 0.000 0.842 68 A HN 0.387 nan 8.150 nan 0.000 0.444 69 R N -0.507 119.953 120.500 -0.066 0.000 2.178 69 R HA -0.185 4.151 4.340 -0.006 0.000 0.257 69 R C 1.919 178.215 176.300 -0.007 0.000 1.163 69 R CA 1.638 57.718 56.100 -0.033 0.000 0.981 69 R CB -0.964 29.325 30.300 -0.018 0.000 0.878 69 R HN 0.410 nan 8.270 nan 0.000 0.454 70 V N 0.952 120.867 119.914 0.003 0.000 2.270 70 V HA -0.213 3.904 4.120 -0.006 0.000 0.245 70 V C 2.531 178.680 176.094 0.092 0.000 1.043 70 V CA 1.877 64.218 62.300 0.067 0.000 1.014 70 V CB -0.464 31.395 31.823 0.059 0.000 0.645 70 V HN 0.346 nan 8.190 nan 0.000 0.447 71 V N -0.525 119.355 119.914 -0.056 0.000 2.515 71 V HA -0.119 3.998 4.120 -0.006 0.000 0.250 71 V C 2.486 178.565 176.094 -0.024 0.000 1.058 71 V CA 1.826 64.076 62.300 -0.084 0.000 1.064 71 V CB -1.336 30.329 31.823 -0.263 0.000 0.675 71 V HN 0.376 nan 8.190 nan 0.000 0.461 72 A N 0.954 123.746 122.820 -0.046 0.000 1.917 72 A HA -0.045 4.272 4.320 -0.006 0.000 0.219 72 A C 2.485 180.056 177.584 -0.021 0.000 1.182 72 A CA 2.730 54.743 52.037 -0.040 0.000 0.633 72 A CB -1.129 17.844 19.000 -0.046 0.000 0.819 72 A HN 1.064 nan 8.150 nan 0.000 0.448 73 A N -1.295 121.529 122.820 0.006 0.000 2.014 73 A HA 0.072 4.389 4.320 -0.006 0.000 0.218 73 A C 0.692 178.154 177.584 -0.203 0.000 1.163 73 A CA 0.765 52.754 52.037 -0.080 0.000 0.652 73 A CB -0.417 18.531 19.000 -0.087 0.000 0.808 73 A HN 0.607 nan 8.150 nan 0.000 0.449 74 H N -0.643 118.409 119.070 -0.031 0.000 2.641 74 H HA 0.359 4.912 4.556 -0.006 0.000 0.295 74 H C -1.957 173.352 175.328 -0.031 0.000 1.070 74 H CA -1.890 54.144 56.048 -0.023 0.000 1.257 74 H CB 0.949 30.702 29.762 -0.015 0.000 1.393 74 H HN 0.143 nan 8.280 nan 0.000 0.464 75 P HA -0.141 nan 4.420 nan 0.000 0.215 75 P C 1.505 178.818 177.300 0.021 0.000 1.157 75 P CA 1.412 64.518 63.100 0.010 0.000 0.859 75 P CB 0.242 31.935 31.700 -0.011 0.000 0.786 76 A N -0.337 122.505 122.820 0.037 0.000 2.067 76 A HA -0.242 4.074 4.320 -0.006 0.000 0.224 76 A C 2.146 179.742 177.584 0.021 0.000 1.172 76 A CA 1.616 53.671 52.037 0.031 0.000 0.662 76 A CB -1.813 17.214 19.000 0.046 0.000 0.814 76 A HN 0.155 nan 8.150 nan 0.000 0.468 77 L N -1.032 120.205 121.223 0.024 0.000 2.046 77 L HA -0.114 4.223 4.340 -0.006 0.000 0.208 77 L C 1.877 178.736 176.870 -0.018 0.000 1.077 77 L CA 1.537 56.375 54.840 -0.003 0.000 0.747 77 L CB -0.215 41.834 42.059 -0.016 0.000 0.896 77 L HN 0.297 nan 8.230 nan 0.000 0.432 78 S N -1.704 113.985 115.700 -0.018 0.000 2.583 78 S HA 0.071 4.538 4.470 -0.006 0.000 0.239 78 S C -0.155 174.435 174.600 -0.016 0.000 0.966 78 S CA -0.311 57.874 58.200 -0.025 0.000 0.973 78 S CB -0.172 63.009 63.200 -0.032 0.000 0.794 78 S HN 0.211 nan 8.310 nan 0.000 0.463 79 D N 1.543 121.938 120.400 -0.009 0.000 2.280 79 D HA 0.353 4.990 4.640 -0.006 0.000 0.236 79 D C -1.732 174.565 176.300 -0.005 0.000 1.082 79 D CA -2.233 51.763 54.000 -0.006 0.000 0.834 79 D CB 1.389 42.189 40.800 -0.000 0.000 1.100 79 D HN -0.152 nan 8.370 nan 0.000 0.486 80 P HA -0.235 nan 4.420 nan 0.000 0.222 80 P C 0.215 177.513 177.300 -0.003 0.000 1.154 80 P CA 1.487 64.584 63.100 -0.005 0.000 0.874 80 P CB 0.339 32.035 31.700 -0.005 0.000 0.787 81 E N -2.047 118.153 120.200 -0.001 0.000 3.592 81 E HA 0.430 4.777 4.350 -0.006 0.000 0.326 81 E C 1.339 177.941 176.600 0.003 0.000 0.745 81 E CA 0.350 56.751 56.400 0.001 0.000 1.407 81 E CB -1.055 28.646 29.700 0.002 0.000 2.564 81 E HN 0.004 nan 8.360 nan 0.000 0.527 82 A N 1.271 124.095 122.820 0.006 0.000 5.568 82 A HA -0.267 4.049 4.320 -0.006 0.000 0.322 82 A C 0.477 178.066 177.584 0.009 0.000 1.802 82 A CA 2.213 54.256 52.037 0.010 0.000 0.727 82 A CB -1.674 17.334 19.000 0.012 0.000 1.362 82 A HN 0.562 nan 8.150 nan 0.000 0.396 83 D N -3.816 116.590 120.400 0.010 0.000 3.225 83 D HA 0.733 5.369 4.640 -0.006 0.000 0.294 83 D C 0.589 176.893 176.300 0.006 0.000 1.306 83 D CA 0.247 54.252 54.000 0.008 0.000 1.019 83 D CB 0.848 41.655 40.800 0.011 0.000 1.344 83 D HN 0.841 nan 8.370 nan 0.000 0.615 84 L N -0.721 120.505 121.223 0.005 0.000 2.186 84 L HA 0.112 4.449 4.340 -0.006 0.000 0.182 84 L C 1.901 178.774 176.870 0.005 0.000 1.190 84 L CA 0.138 54.979 54.840 0.002 0.000 1.051 84 L CB -0.509 41.549 42.059 -0.002 0.000 2.162 84 L HN 0.281 nan 8.230 nan 0.000 0.494 85 S N 0.439 116.142 115.700 0.005 0.000 2.359 85 S HA -0.171 4.296 4.470 -0.006 0.000 0.223 85 S C 1.691 176.298 174.600 0.012 0.000 1.039 85 S CA 1.811 60.015 58.200 0.005 0.000 1.042 85 S CB -0.724 62.475 63.200 -0.001 0.000 0.915 85 S HN 0.661 nan 8.310 nan 0.000 0.439 86 G N 0.975 109.784 108.800 0.014 0.000 2.421 86 G HA2 -0.230 3.727 3.960 -0.006 0.000 0.216 86 G HA3 -0.230 3.727 3.960 -0.006 0.000 0.216 86 G C 1.327 176.244 174.900 0.028 0.000 1.171 86 G CA 1.129 46.242 45.100 0.022 0.000 0.775 86 G HN 0.450 nan 8.290 nan 0.000 0.543 87 E N 0.347 120.560 120.200 0.022 0.000 2.058 87 E HA -0.064 4.283 4.350 -0.006 0.000 0.194 87 E C 2.619 179.218 176.600 -0.002 0.000 0.997 87 E CA 0.726 57.136 56.400 0.016 0.000 0.801 87 E CB -0.375 29.334 29.700 0.014 0.000 0.746 87 E HN 0.459 nan 8.360 nan 0.000 0.450 88 L N -0.430 120.798 121.223 0.008 0.000 1.994 88 L HA -0.169 4.168 4.340 -0.006 0.000 0.208 88 L C 2.513 179.413 176.870 0.050 0.000 1.071 88 L CA 1.236 56.086 54.840 0.017 0.000 0.745 88 L CB -0.793 41.281 42.059 0.026 0.000 0.892 88 L HN 0.194 nan 8.230 nan 0.000 0.431 89 A N -0.011 122.854 122.820 0.074 0.000 1.917 89 A HA -0.278 4.038 4.320 -0.006 0.000 0.219 89 A C 2.428 180.122 177.584 0.184 0.000 1.182 89 A CA 2.026 54.153 52.037 0.151 0.000 0.633 89 A CB -0.687 18.368 19.000 0.091 0.000 0.819 89 A HN 0.358 nan 8.150 nan 0.000 0.448 90 R N -0.429 120.132 120.500 0.102 0.000 2.096 90 R HA -0.137 4.199 4.340 -0.006 0.000 0.229 90 R C 1.985 178.319 176.300 0.056 0.000 1.134 90 R CA 2.287 58.440 56.100 0.088 0.000 0.917 90 R CB -0.696 29.636 30.300 0.054 0.000 0.832 90 R HN 0.289 nan 8.270 nan 0.000 0.430 91 V N 2.075 121.969 119.914 -0.033 0.000 2.568 91 V HA -0.246 3.871 4.120 -0.006 0.000 0.253 91 V C 2.417 178.486 176.094 -0.042 0.000 1.072 91 V CA 1.446 63.674 62.300 -0.121 0.000 1.084 91 V CB -0.569 31.058 31.823 -0.327 0.000 0.676 91 V HN 0.436 nan 8.190 nan 0.000 0.469 92 L N 0.812 122.028 121.223 -0.012 0.000 2.027 92 L HA -0.089 4.248 4.340 -0.006 0.000 0.206 92 L C 2.405 179.144 176.870 -0.218 0.000 1.074 92 L CA 2.293 57.102 54.840 -0.053 0.000 0.745 92 L CB -1.160 40.893 42.059 -0.010 0.000 0.898 92 L HN 0.451 nan 8.230 nan 0.000 0.433 93 G N -0.942 107.770 108.800 -0.146 0.000 2.498 93 G HA2 -0.245 3.712 3.960 -0.006 0.000 0.219 93 G HA3 -0.245 3.712 3.960 -0.006 0.000 0.219 93 G C 1.370 176.239 174.900 -0.052 0.000 1.119 93 G CA 0.484 45.487 45.100 -0.161 0.000 0.766 93 G HN 0.477 nan 8.290 nan 0.000 0.552 94 E N -0.918 119.285 120.200 0.005 0.000 2.021 94 E HA -0.070 4.276 4.350 -0.006 0.000 0.189 94 E C 2.010 178.658 176.600 0.080 0.000 0.980 94 E CA 0.507 56.937 56.400 0.051 0.000 0.803 94 E CB -0.207 29.535 29.700 0.072 0.000 0.766 94 E HN 0.497 nan 8.360 nan 0.000 0.449 95 W N 0.959 122.186 121.300 -0.121 0.000 2.350 95 W HA -0.152 4.506 4.660 -0.004 0.000 0.289 95 W C 1.253 177.701 176.519 -0.118 0.000 1.215 95 W CA 1.004 58.278 57.345 -0.119 0.000 1.236 95 W CB -0.019 29.344 29.460 -0.162 0.000 1.130 95 W HN 0.057 nan 8.180 nan 0.000 0.541 96 L N 0.491 121.589 121.223 -0.209 0.000 2.591 96 L HA 0.295 4.632 4.340 -0.006 0.000 0.228 96 L C 1.658 178.399 176.870 -0.215 0.000 1.133 96 L CA 0.550 55.178 54.840 -0.352 0.000 0.880 96 L CB -1.229 40.603 42.059 -0.379 0.000 1.033 96 L HN -0.083 nan 8.230 nan 0.000 0.450 97 G N -0.713 108.012 108.800 -0.125 0.000 2.313 97 G HA2 0.378 4.335 3.960 -0.006 0.000 0.250 97 G HA3 0.378 4.335 3.960 -0.006 0.000 0.250 97 G C 1.030 175.893 174.900 -0.063 0.000 1.281 97 G CA 0.343 45.408 45.100 -0.057 0.000 0.917 97 G HN 0.475 nan 8.290 nan 0.000 0.501 98 G N 2.824 111.598 108.800 -0.043 0.000 2.660 98 G HA2 -0.365 3.591 3.960 -0.006 0.000 0.321 98 G HA3 -0.365 3.591 3.960 -0.006 0.000 0.321 98 G C 0.425 175.287 174.900 -0.063 0.000 1.246 98 G CA 0.813 45.889 45.100 -0.040 0.000 1.000 98 G HN 1.054 nan 8.290 nan 0.000 0.550 99 D N 1.783 122.151 120.400 -0.054 0.000 2.382 99 D HA 0.415 5.052 4.640 -0.006 0.000 0.259 99 D C 1.671 177.911 176.300 -0.100 0.000 1.224 99 D CA 0.290 54.254 54.000 -0.061 0.000 0.894 99 D CB 0.233 41.010 40.800 -0.037 0.000 1.127 99 D HN 0.547 nan 8.370 nan 0.000 0.487 100 R N 1.968 122.394 120.500 -0.124 0.000 2.609 100 R HA 0.137 4.473 4.340 -0.006 0.000 0.326 100 R C 0.796 177.010 176.300 -0.144 0.000 1.090 100 R CA -0.381 55.603 56.100 -0.193 0.000 1.072 100 R CB -0.094 30.068 30.300 -0.230 0.000 1.330 100 R HN 0.227 nan 8.270 nan 0.000 0.572 101 T N 0.788 115.293 114.554 -0.082 0.000 2.929 101 T HA -0.094 4.253 4.350 -0.006 0.000 0.271 101 T C 1.815 176.504 174.700 -0.018 0.000 1.085 101 T CA 1.732 63.808 62.100 -0.040 0.000 1.125 101 T CB 0.036 68.892 68.868 -0.020 0.000 0.874 101 T HN 0.646 nan 8.240 nan 0.000 0.494 102 G N 0.626 109.409 108.800 -0.028 0.000 2.425 102 G HA2 -0.116 3.840 3.960 -0.006 0.000 0.213 102 G HA3 -0.116 3.840 3.960 -0.006 0.000 0.213 102 G C 1.682 176.631 174.900 0.082 0.000 1.201 102 G CA 0.645 45.777 45.100 0.053 0.000 0.799 102 G HN 0.409 nan 8.290 nan 0.000 0.534 103 V N 0.616 120.433 119.914 -0.162 0.000 2.469 103 V HA -0.146 3.971 4.120 -0.006 0.000 0.251 103 V C 2.496 178.619 176.094 0.048 0.000 1.064 103 V CA 2.863 64.986 62.300 -0.295 0.000 1.066 103 V CB -0.336 30.721 31.823 -1.277 0.000 0.667 103 V HN 0.543 nan 8.190 nan 0.000 0.461 104 E N -0.146 120.044 120.200 -0.016 0.000 2.106 104 E HA -0.180 4.166 4.350 -0.006 0.000 0.192 104 E C 2.082 178.758 176.600 0.126 0.000 0.984 104 E CA 1.665 58.098 56.400 0.055 0.000 0.806 104 E CB -0.199 29.494 29.700 -0.012 0.000 0.750 104 E HN 0.810 nan 8.360 nan 0.000 0.458 105 L N -0.461 120.831 121.223 0.115 0.000 2.095 105 L HA 0.014 4.351 4.340 -0.006 0.000 0.204 105 L C 1.856 178.837 176.870 0.185 0.000 1.080 105 L CA 1.517 56.428 54.840 0.118 0.000 0.759 105 L CB -0.499 41.611 42.059 0.086 0.000 0.914 105 L HN -0.096 nan 8.230 nan 0.000 0.439 106 E N -0.561 119.796 120.200 0.261 0.000 2.023 106 E HA -0.248 4.099 4.350 -0.006 0.000 0.196 106 E C 2.196 179.042 176.600 0.411 0.000 1.003 106 E CA 2.038 58.655 56.400 0.361 0.000 0.809 106 E CB -0.450 29.525 29.700 0.458 0.000 0.755 106 E HN 0.551 nan 8.360 nan 0.000 0.449 107 Y N 1.389 121.935 120.300 0.410 0.000 2.224 107 Y HA -0.211 4.337 4.550 -0.003 0.000 0.289 107 Y C 2.391 178.375 175.900 0.140 0.000 1.146 107 Y CA 1.520 59.789 58.100 0.282 0.000 1.182 107 Y CB -0.064 38.523 38.460 0.213 0.000 0.983 107 Y HN 0.107 nan 8.280 nan 0.000 0.524 108 E N 0.075 120.428 120.200 0.255 0.000 2.033 108 E HA -0.252 4.094 4.350 -0.006 0.000 0.199 108 E C 2.163 178.814 176.600 0.084 0.000 1.011 108 E CA 1.750 58.232 56.400 0.136 0.000 0.815 108 E CB -0.379 29.379 29.700 0.096 0.000 0.755 108 E HN 0.411 nan 8.360 nan 0.000 0.451 109 L N -0.115 121.168 121.223 0.100 0.000 1.955 109 L HA -0.248 4.089 4.340 -0.006 0.000 0.213 109 L C 2.671 179.556 176.870 0.025 0.000 1.072 109 L CA 1.826 56.706 54.840 0.067 0.000 0.755 109 L CB -0.942 41.180 42.059 0.104 0.000 0.888 109 L HN 0.312 nan 8.230 nan 0.000 0.432 110 Y N 0.980 121.195 120.300 -0.142 0.000 2.132 110 Y HA -0.299 4.246 4.550 -0.008 0.000 0.280 110 Y C 2.302 178.003 175.900 -0.332 0.000 1.193 110 Y CA 1.771 59.640 58.100 -0.384 0.000 1.157 110 Y CB -0.394 37.368 38.460 -1.163 0.000 0.966 110 Y HN 0.040 nan 8.280 nan 0.000 0.511 111 L N -0.278 120.740 121.223 -0.343 0.000 2.217 111 L HA -0.057 4.279 4.340 -0.006 0.000 0.211 111 L C 2.652 179.380 176.870 -0.236 0.000 1.107 111 L CA 0.710 55.344 54.840 -0.343 0.000 0.783 111 L CB -0.894 41.124 42.059 -0.068 0.000 0.919 111 L HN 0.320 nan 8.230 nan 0.000 0.442 112 A N 0.460 123.191 122.820 -0.149 0.000 2.234 112 A HA -0.078 4.239 4.320 -0.006 0.000 0.216 112 A C 2.310 179.820 177.584 -0.125 0.000 1.167 112 A CA 1.322 53.300 52.037 -0.099 0.000 0.698 112 A CB -0.488 18.480 19.000 -0.053 0.000 0.779 112 A HN 0.392 nan 8.150 nan 0.000 0.475 113 A N -0.788 121.908 122.820 -0.205 0.000 2.235 113 A HA 0.223 4.540 4.320 -0.006 0.000 0.208 113 A C 1.854 179.339 177.584 -0.164 0.000 1.172 113 A CA 0.676 52.599 52.037 -0.189 0.000 0.786 113 A CB -0.433 18.402 19.000 -0.275 0.000 0.804 113 A HN 0.550 nan 8.150 nan 0.000 0.479 114 L N -1.201 119.926 121.223 -0.160 0.000 2.027 114 L HA -0.074 4.262 4.340 -0.006 0.000 0.206 114 L C 2.238 179.061 176.870 -0.079 0.000 1.074 114 L CA 1.404 56.173 54.840 -0.119 0.000 0.745 114 L CB -0.056 41.941 42.059 -0.104 0.000 0.898 114 L HN 0.358 nan 8.230 nan 0.000 0.433 115 R N -1.419 119.041 120.500 -0.066 0.000 2.476 115 R HA 0.154 4.490 4.340 -0.006 0.000 0.276 115 R C 0.146 176.423 176.300 -0.038 0.000 0.941 115 R CA -0.171 55.901 56.100 -0.045 0.000 1.088 115 R CB 0.655 30.933 30.300 -0.035 0.000 1.216 115 R HN 0.059 nan 8.270 nan 0.000 0.533 116 R N 1.310 121.781 120.500 -0.047 0.000 2.396 116 R HA 0.234 4.571 4.340 -0.006 0.000 0.292 116 R C -2.134 174.146 176.300 -0.033 0.000 1.240 116 R CA -1.960 54.119 56.100 -0.034 0.000 1.270 116 R CB 0.831 31.111 30.300 -0.032 0.000 1.108 116 R HN -0.142 nan 8.270 nan 0.000 0.573 117 P HA -0.258 nan 4.420 nan 0.000 0.216 117 P C 0.862 178.156 177.300 -0.010 0.000 1.154 117 P CA 1.787 64.876 63.100 -0.019 0.000 0.865 117 P CB 0.294 31.988 31.700 -0.012 0.000 0.789 118 A N -0.850 121.969 122.820 -0.002 0.000 1.978 118 A HA -0.170 4.146 4.320 -0.006 0.000 0.220 118 A C 2.016 179.606 177.584 0.010 0.000 1.170 118 A CA 1.455 53.498 52.037 0.010 0.000 0.636 118 A CB -1.629 17.382 19.000 0.019 0.000 0.810 118 A HN 0.177 nan 8.150 nan 0.000 0.448 119 L N -1.437 119.784 121.223 -0.002 0.000 2.627 119 L HA 0.045 4.381 4.340 -0.006 0.000 0.233 119 L C 2.387 179.247 176.870 -0.018 0.000 1.144 119 L CA 0.012 54.850 54.840 -0.004 0.000 0.892 119 L CB -0.233 41.813 42.059 -0.022 0.000 1.039 119 L HN 0.284 nan 8.230 nan 0.000 0.442 120 R N 0.795 121.284 120.500 -0.019 0.000 2.062 120 R HA -0.079 4.258 4.340 -0.006 0.000 0.231 120 R C -0.302 176.004 176.300 0.010 0.000 1.136 120 R CA 1.463 57.549 56.100 -0.023 0.000 0.948 120 R CB -1.344 28.943 30.300 -0.021 0.000 0.845 120 R HN 0.215 nan 8.270 nan 0.000 0.430 121 P HA -0.175 nan 4.420 nan 0.000 0.215 121 P C 1.180 178.519 177.300 0.065 0.000 1.157 121 P CA 1.749 64.872 63.100 0.040 0.000 0.874 121 P CB -0.081 31.639 31.700 0.034 0.000 0.790 122 V N 0.227 120.185 119.914 0.072 0.000 2.427 122 V HA -0.170 3.947 4.120 -0.006 0.000 0.248 122 V C 2.930 179.127 176.094 0.171 0.000 1.051 122 V CA 1.878 64.243 62.300 0.109 0.000 1.048 122 V CB -2.193 29.693 31.823 0.105 0.000 0.666 122 V HN 0.085 nan 8.190 nan 0.000 0.456 123 A N 0.932 123.837 122.820 0.142 0.000 1.883 123 A HA -0.090 4.226 4.320 -0.006 0.000 0.217 123 A C 2.338 180.101 177.584 0.299 0.000 1.186 123 A CA 2.221 54.382 52.037 0.207 0.000 0.624 123 A CB -1.017 17.938 19.000 -0.074 0.000 0.822 123 A HN 0.757 nan 8.150 nan 0.000 0.444 124 A N -0.514 122.408 122.820 0.170 0.000 2.259 124 A HA -0.014 4.302 4.320 -0.006 0.000 0.212 124 A C 1.173 178.865 177.584 0.180 0.000 1.178 124 A CA 1.086 53.221 52.037 0.164 0.000 0.734 124 A CB -0.427 18.628 19.000 0.092 0.000 0.774 124 A HN 0.658 nan 8.150 nan 0.000 0.481 125 E N -1.287 119.036 120.200 0.206 0.000 2.609 125 E HA 0.029 4.375 4.350 -0.006 0.000 0.208 125 E C 0.616 177.353 176.600 0.229 0.000 1.013 125 E CA -0.695 55.806 56.400 0.168 0.000 1.093 125 E CB 0.045 29.817 29.700 0.120 0.000 1.129 125 E HN 0.814 nan 8.360 nan 0.000 0.450 126 W N 1.260 122.576 121.300 0.027 0.000 2.327 126 W HA -0.142 4.512 4.660 -0.010 0.000 0.320 126 W C 1.929 178.425 176.519 -0.039 0.000 1.161 126 W CA 1.553 58.834 57.345 -0.106 0.000 1.232 126 W CB -0.213 29.065 29.460 -0.304 0.000 1.203 126 W HN 0.170 nan 8.180 nan 0.000 0.453 127 A N 0.742 123.591 122.820 0.048 0.000 2.234 127 A HA -0.172 4.145 4.320 -0.006 0.000 0.216 127 A C 0.583 178.205 177.584 0.063 0.000 1.167 127 A CA 1.089 53.175 52.037 0.081 0.000 0.698 127 A CB -0.950 18.134 19.000 0.140 0.000 0.779 127 A HN 0.404 nan 8.150 nan 0.000 0.475 128 E N -0.348 119.869 120.200 0.028 0.000 2.734 128 E HA 0.281 4.628 4.350 -0.006 0.000 0.235 128 E C 1.040 177.540 176.600 -0.168 0.000 1.107 128 E CA 1.242 57.614 56.400 -0.046 0.000 0.951 128 E CB -0.521 29.181 29.700 0.003 0.000 0.955 128 E HN 0.540 nan 8.360 nan 0.000 0.515 129 G N 1.263 109.853 108.800 -0.350 0.000 3.272 129 G HA2 -0.136 3.820 3.960 -0.006 0.000 0.219 129 G HA3 -0.136 3.820 3.960 -0.006 0.000 0.219 129 G C 0.523 174.925 174.900 -0.829 0.000 0.952 129 G CA 0.172 44.894 45.100 -0.629 0.000 0.833 129 G HN 0.790 nan 8.290 nan 0.000 0.608 130 V N -3.537 116.024 119.914 -0.588 0.000 3.062 130 V HA 0.495 4.612 4.120 -0.006 0.000 0.231 130 V C 2.253 178.250 176.094 -0.162 0.000 1.632 130 V CA 1.452 63.519 62.300 -0.388 0.000 1.115 130 V CB -0.499 31.097 31.823 -0.378 0.000 1.041 130 V HN 0.941 nan 8.190 nan 0.000 0.443 131 G N 1.133 109.876 108.800 -0.095 0.000 2.507 131 G HA2 -0.165 3.792 3.960 -0.006 0.000 0.221 131 G HA3 -0.165 3.792 3.960 -0.006 0.000 0.221 131 G C 1.571 176.448 174.900 -0.039 0.000 1.119 131 G CA 2.098 47.183 45.100 -0.025 0.000 0.751 131 G HN 1.124 nan 8.290 nan 0.000 0.574 132 A N 0.406 123.183 122.820 -0.071 0.000 1.841 132 A HA 0.157 4.474 4.320 -0.006 0.000 0.214 132 A C 2.380 179.926 177.584 -0.063 0.000 1.195 132 A CA 1.286 53.287 52.037 -0.061 0.000 0.611 132 A CB -0.580 18.374 19.000 -0.076 0.000 0.835 132 A HN 0.343 nan 8.150 nan 0.000 0.443 133 L N -0.174 120.994 121.223 -0.092 0.000 1.990 133 L HA -0.218 4.119 4.340 -0.006 0.000 0.213 133 L C 2.588 179.424 176.870 -0.056 0.000 1.072 133 L CA 1.742 56.532 54.840 -0.083 0.000 0.755 133 L CB -0.407 41.582 42.059 -0.116 0.000 0.889 133 L HN 0.457 nan 8.230 nan 0.000 0.432 134 L N -0.345 120.846 121.223 -0.052 0.000 2.013 134 L HA -0.241 4.096 4.340 -0.006 0.000 0.212 134 L C 2.751 179.611 176.870 -0.017 0.000 1.073 134 L CA 1.448 56.271 54.840 -0.028 0.000 0.753 134 L CB -0.895 41.155 42.059 -0.015 0.000 0.890 134 L HN 0.331 nan 8.230 nan 0.000 0.432 135 A N -0.412 122.399 122.820 -0.016 0.000 2.121 135 A HA 0.017 4.333 4.320 -0.006 0.000 0.218 135 A C 2.390 179.967 177.584 -0.012 0.000 1.154 135 A CA 1.440 53.472 52.037 -0.009 0.000 0.679 135 A CB -0.446 18.551 19.000 -0.005 0.000 0.795 135 A HN 0.429 nan 8.150 nan 0.000 0.458 136 A N -0.888 121.920 122.820 -0.020 0.000 2.030 136 A HA 0.076 4.393 4.320 -0.006 0.000 0.215 136 A C 2.202 179.775 177.584 -0.019 0.000 1.164 136 A CA 0.538 52.562 52.037 -0.021 0.000 0.697 136 A CB -0.162 18.821 19.000 -0.029 0.000 0.827 136 A HN 0.362 nan 8.150 nan 0.000 0.457 137 R N -0.091 120.398 120.500 -0.020 0.000 2.080 137 R HA 0.032 4.369 4.340 -0.006 0.000 0.222 137 R C 1.535 177.829 176.300 -0.010 0.000 1.107 137 R CA 1.679 57.769 56.100 -0.016 0.000 0.980 137 R CB -0.555 29.734 30.300 -0.018 0.000 0.879 137 R HN 0.687 nan 8.270 nan 0.000 0.439 138 T N -1.197 113.352 114.554 -0.008 0.000 2.628 138 T HA 0.225 4.572 4.350 -0.006 0.000 0.223 138 T C -0.023 174.676 174.700 -0.002 0.000 0.959 138 T CA -0.821 61.277 62.100 -0.004 0.000 1.113 138 T CB 0.595 69.463 68.868 -0.001 0.000 2.140 138 T HN -0.026 nan 8.240 nan 0.000 0.516 139 D N 0.770 121.171 120.400 0.001 0.000 2.506 139 D HA 0.404 5.041 4.640 -0.006 0.000 0.254 139 D C -2.431 173.872 176.300 0.005 0.000 1.089 139 D CA -2.034 51.968 54.000 0.003 0.000 1.050 139 D CB 0.704 41.506 40.800 0.005 0.000 1.221 139 D HN 0.211 nan 8.370 nan 0.000 0.589 140 P HA 0.172 nan 4.420 nan 0.000 0.255 140 P C 0.454 177.763 177.300 0.015 0.000 1.357 140 P CA 0.539 63.645 63.100 0.011 0.000 0.839 140 P CB 0.355 32.060 31.700 0.009 0.000 1.356 141 T N -3.121 111.442 114.554 0.015 0.000 2.964 141 T HA 0.027 4.374 4.350 -0.006 0.000 0.249 141 T C 1.519 176.231 174.700 0.020 0.000 1.000 141 T CA 0.778 62.889 62.100 0.018 0.000 0.992 141 T CB -0.131 68.746 68.868 0.015 0.000 1.087 141 T HN 0.007 nan 8.240 nan 0.000 0.489 142 T N 1.778 116.342 114.554 0.016 0.000 3.054 142 T HA 0.262 4.609 4.350 -0.006 0.000 0.259 142 T C 2.286 176.998 174.700 0.020 0.000 1.092 142 T CA 0.774 62.884 62.100 0.017 0.000 1.121 142 T CB -0.126 68.749 68.868 0.011 0.000 0.912 142 T HN 0.343 nan 8.240 nan 0.000 0.489 143 A N 2.361 125.193 122.820 0.020 0.000 1.832 143 A HA -0.072 4.245 4.320 -0.006 0.000 0.214 143 A C 2.337 179.945 177.584 0.039 0.000 1.200 143 A CA 1.179 53.230 52.037 0.023 0.000 0.610 143 A CB -0.557 18.454 19.000 0.017 0.000 0.842 143 A HN 0.308 nan 8.150 nan 0.000 0.444 144 R N -0.559 119.966 120.500 0.042 0.000 2.119 144 R HA -0.210 4.127 4.340 -0.006 0.000 0.246 144 R C 2.468 178.803 176.300 0.058 0.000 1.146 144 R CA 1.361 57.495 56.100 0.055 0.000 0.962 144 R CB -0.588 29.741 30.300 0.048 0.000 0.863 144 R HN 0.559 nan 8.270 nan 0.000 0.442 145 A N 1.381 124.227 122.820 0.045 0.000 1.841 145 A HA -0.190 4.126 4.320 -0.006 0.000 0.216 145 A C 2.219 179.831 177.584 0.048 0.000 1.199 145 A CA 1.403 53.465 52.037 0.042 0.000 0.621 145 A CB -0.823 18.195 19.000 0.030 0.000 0.835 145 A HN 0.217 nan 8.150 nan 0.000 0.445 146 L N -0.525 120.723 121.223 0.042 0.000 2.043 146 L HA -0.202 4.134 4.340 -0.006 0.000 0.212 146 L C 2.502 179.413 176.870 0.068 0.000 1.075 146 L CA 1.352 56.218 54.840 0.044 0.000 0.752 146 L CB -0.643 41.436 42.059 0.034 0.000 0.891 146 L HN 0.275 nan 8.230 nan 0.000 0.432 147 V N -0.186 119.778 119.914 0.084 0.000 2.626 147 V HA -0.201 3.916 4.120 -0.006 0.000 0.252 147 V C 2.615 178.794 176.094 0.141 0.000 1.067 147 V CA 1.528 63.902 62.300 0.123 0.000 1.081 147 V CB -0.460 31.446 31.823 0.138 0.000 0.686 147 V HN 0.465 nan 8.190 nan 0.000 0.468 148 A N -0.454 122.433 122.820 0.112 0.000 1.968 148 A HA -0.087 4.229 4.320 -0.006 0.000 0.217 148 A C 2.316 179.963 177.584 0.103 0.000 1.169 148 A CA 1.642 53.745 52.037 0.110 0.000 0.638 148 A CB -0.346 18.704 19.000 0.084 0.000 0.812 148 A HN 0.343 nan 8.150 nan 0.000 0.446 149 V N 0.083 120.046 119.914 0.083 0.000 2.407 149 V HA -0.146 3.970 4.120 -0.006 0.000 0.245 149 V C 2.479 178.627 176.094 0.090 0.000 1.041 149 V CA 1.178 63.517 62.300 0.065 0.000 1.040 149 V CB -0.606 31.231 31.823 0.025 0.000 0.671 149 V HN 0.449 nan 8.190 nan 0.000 0.455 150 L N -0.035 121.253 121.223 0.108 0.000 2.012 150 L HA -0.213 4.124 4.340 -0.006 0.000 0.210 150 L C 2.401 179.392 176.870 0.201 0.000 1.073 150 L CA 2.174 57.098 54.840 0.140 0.000 0.748 150 L CB -1.459 40.682 42.059 0.135 0.000 0.891 150 L HN 0.387 nan 8.230 nan 0.000 0.431 151 D N -0.342 120.201 120.400 0.238 0.000 2.092 151 D HA -0.154 4.483 4.640 -0.006 0.000 0.193 151 D C 2.053 178.473 176.300 0.200 0.000 0.994 151 D CA 1.633 55.815 54.000 0.303 0.000 0.828 151 D CB -0.157 40.815 40.800 0.286 0.000 0.963 151 D HN 0.371 nan 8.370 nan 0.000 0.450 152 G N 0.704 109.595 108.800 0.151 0.000 2.422 152 G HA2 -0.204 3.752 3.960 -0.006 0.000 0.218 152 G HA3 -0.204 3.752 3.960 -0.006 0.000 0.218 152 G C 1.872 176.843 174.900 0.117 0.000 1.146 152 G CA 0.292 45.461 45.100 0.115 0.000 0.769 152 G HN 0.289 nan 8.290 nan 0.000 0.547 153 I N 0.088 120.740 120.570 0.138 0.000 2.315 153 I HA -0.150 4.017 4.170 -0.006 0.000 0.248 153 I C 2.532 178.741 176.117 0.152 0.000 1.117 153 I CA 0.493 61.897 61.300 0.174 0.000 1.404 153 I CB -0.131 37.968 38.000 0.165 0.000 1.071 153 I HN 0.193 nan 8.210 nan 0.000 0.419 154 C N -0.099 119.266 119.300 0.109 0.000 2.485 154 C HA -0.004 4.452 4.460 -0.006 0.000 0.277 154 C C 2.523 177.423 174.990 -0.150 0.000 1.376 154 C CA 0.047 59.069 59.018 0.007 0.000 1.759 154 C CB -0.549 27.243 27.740 0.086 0.000 1.970 154 C HN 0.411 nan 8.230 nan 0.000 0.509 155 L N 0.917 122.077 121.223 -0.106 0.000 2.156 155 L HA -0.081 4.256 4.340 -0.006 0.000 0.208 155 L C 2.622 179.451 176.870 -0.068 0.000 1.095 155 L CA 1.590 56.347 54.840 -0.139 0.000 0.770 155 L CB -1.013 41.022 42.059 -0.040 0.000 0.914 155 L HN 0.407 nan 8.230 nan 0.000 0.439 156 Q N -0.854 118.944 119.800 -0.004 0.000 2.119 156 Q HA -0.139 4.197 4.340 -0.006 0.000 0.201 156 Q C 2.007 178.008 176.000 0.003 0.000 0.972 156 Q CA 1.833 57.646 55.803 0.017 0.000 0.847 156 Q CB 0.186 28.965 28.738 0.068 0.000 0.903 156 Q HN 0.384 nan 8.270 nan 0.000 0.433 157 V N 1.006 120.923 119.914 0.006 0.000 2.302 157 V HA -0.232 3.885 4.120 -0.006 0.000 0.243 157 V C 2.439 178.500 176.094 -0.056 0.000 1.036 157 V CA 1.284 63.584 62.300 -0.000 0.000 1.020 157 V CB -0.534 31.309 31.823 0.033 0.000 0.657 157 V HN 0.301 nan 8.190 nan 0.000 0.453 158 L N -0.615 120.540 121.223 -0.114 0.000 2.141 158 L HA -0.112 4.225 4.340 -0.006 0.000 0.209 158 L C 2.188 178.995 176.870 -0.105 0.000 1.094 158 L CA 1.397 56.151 54.840 -0.144 0.000 0.763 158 L CB -0.389 41.523 42.059 -0.246 0.000 0.908 158 L HN 0.291 nan 8.230 nan 0.000 0.437 159 L N -1.328 119.840 121.223 -0.091 0.000 2.513 159 L HA 0.041 4.377 4.340 -0.006 0.000 0.222 159 L C 1.777 178.622 176.870 -0.041 0.000 1.096 159 L CA 0.864 55.667 54.840 -0.062 0.000 0.857 159 L CB -0.059 41.966 42.059 -0.056 0.000 1.026 159 L HN 0.318 nan 8.230 nan 0.000 0.469 160 T N -5.894 108.638 114.554 -0.037 0.000 3.231 160 T HA 0.159 4.505 4.350 -0.006 0.000 0.292 160 T C 0.284 174.969 174.700 -0.025 0.000 1.001 160 T CA -0.112 61.971 62.100 -0.027 0.000 0.920 160 T CB 0.149 69.004 68.868 -0.021 0.000 1.140 160 T HN 0.124 nan 8.240 nan 0.000 0.525 161 D N 0.502 120.885 120.400 -0.028 0.000 3.006 161 D HA -0.131 4.505 4.640 -0.006 0.000 0.208 161 D C -0.042 176.248 176.300 -0.016 0.000 1.116 161 D CA 1.737 55.723 54.000 -0.024 0.000 0.998 161 D CB -1.886 38.901 40.800 -0.022 0.000 1.124 161 D HN 0.512 nan 8.370 nan 0.000 0.413 162 T N 2.199 116.745 114.554 -0.013 0.000 2.853 162 T HA 0.300 4.646 4.350 -0.006 0.000 0.298 162 T C -1.957 172.751 174.700 0.014 0.000 0.978 162 T CA -0.804 61.290 62.100 -0.010 0.000 1.152 162 T CB 1.221 70.081 68.868 -0.014 0.000 0.914 162 T HN 0.053 nan 8.240 nan 0.000 0.539 163 P HA 0.045 nan 4.420 nan 0.000 0.272 163 P C -0.772 176.588 177.300 0.100 0.000 1.230 163 P CA -0.565 62.563 63.100 0.047 0.000 0.788 163 P CB 0.477 32.191 31.700 0.022 0.000 0.949 164 Y N 1.494 121.798 120.300 0.007 0.000 2.496 164 Y HA 0.107 4.654 4.550 -0.005 0.000 0.334 164 Y C 0.333 176.268 175.900 0.058 0.000 1.080 164 Y CA -0.232 57.890 58.100 0.038 0.000 1.355 164 Y CB -0.204 38.273 38.460 0.028 0.000 1.193 164 Y HN 0.235 nan 8.280 nan 0.000 0.523 165 D N 6.173 126.309 120.400 -0.441 0.000 2.485 165 D HA 0.051 4.688 4.640 -0.006 0.000 0.229 165 D C 0.836 176.778 176.300 -0.597 0.000 1.101 165 D CA -0.044 53.746 54.000 -0.350 0.000 0.906 165 D CB 0.467 41.211 40.800 -0.092 0.000 1.019 165 D HN 0.931 nan 8.370 nan 0.000 0.516 166 E N 2.367 122.123 120.200 -0.741 0.000 2.118 166 E HA -0.196 4.151 4.350 -0.006 0.000 0.195 166 E C 0.913 177.410 176.600 -0.172 0.000 0.992 166 E CA 1.088 57.190 56.400 -0.497 0.000 0.804 166 E CB 0.440 30.056 29.700 -0.139 0.000 0.741 166 E HN 0.456 nan 8.360 nan 0.000 0.458 167 E N -0.280 119.862 120.200 -0.096 0.000 2.152 167 E HA -0.170 4.176 4.350 -0.006 0.000 0.192 167 E C 1.838 178.448 176.600 0.016 0.000 0.983 167 E CA 0.655 57.041 56.400 -0.024 0.000 0.818 167 E CB -0.306 29.389 29.700 -0.007 0.000 0.758 167 E HN 0.448 nan 8.360 nan 0.000 0.467 168 Y N 1.775 122.009 120.300 -0.111 0.000 2.133 168 Y HA -0.128 4.419 4.550 -0.005 0.000 0.287 168 Y C 2.278 178.149 175.900 -0.049 0.000 1.134 168 Y CA 1.509 59.563 58.100 -0.077 0.000 1.133 168 Y CB -0.656 37.746 38.460 -0.096 0.000 0.987 168 Y HN -0.045 nan 8.280 nan 0.000 0.502 169 A N 1.024 123.633 122.820 -0.353 0.000 1.898 169 A HA -0.160 4.157 4.320 -0.006 0.000 0.216 169 A C 2.473 179.951 177.584 -0.176 0.000 1.181 169 A CA 1.656 53.475 52.037 -0.363 0.000 0.620 169 A CB -0.828 18.124 19.000 -0.081 0.000 0.819 169 A HN 0.525 nan 8.150 nan 0.000 0.442 170 R N -0.579 119.868 120.500 -0.088 0.000 2.148 170 R HA -0.156 4.181 4.340 -0.006 0.000 0.227 170 R C 2.027 178.298 176.300 -0.048 0.000 1.103 170 R CA 1.641 57.718 56.100 -0.039 0.000 0.983 170 R CB -0.065 30.229 30.300 -0.011 0.000 0.874 170 R HN 0.586 nan 8.270 nan 0.000 0.451 171 E N 0.207 120.368 120.200 -0.066 0.000 2.076 171 E HA -0.116 4.231 4.350 -0.006 0.000 0.190 171 E C 1.843 178.406 176.600 -0.062 0.000 0.979 171 E CA 1.573 57.949 56.400 -0.040 0.000 0.807 171 E CB -0.091 29.609 29.700 0.001 0.000 0.761 171 E HN 0.190 nan 8.360 nan 0.000 0.454 172 V N -0.756 119.071 119.914 -0.144 0.000 2.591 172 V HA -0.035 4.082 4.120 -0.006 0.000 0.249 172 V C 2.328 178.369 176.094 -0.088 0.000 1.053 172 V CA 1.193 63.412 62.300 -0.134 0.000 1.068 172 V CB -0.651 31.012 31.823 -0.266 0.000 0.689 172 V HN 0.220 nan 8.190 nan 0.000 0.462 173 L N 0.671 121.841 121.223 -0.088 0.000 2.042 173 L HA -0.150 4.187 4.340 -0.006 0.000 0.210 173 L C 2.871 179.728 176.870 -0.023 0.000 1.076 173 L CA 2.328 57.142 54.840 -0.043 0.000 0.749 173 L CB -1.103 40.938 42.059 -0.030 0.000 0.893 173 L HN 0.357 nan 8.230 nan 0.000 0.432 174 T N -0.615 113.926 114.554 -0.022 0.000 2.652 174 T HA -0.214 4.133 4.350 -0.006 0.000 0.267 174 T C 1.947 176.643 174.700 -0.006 0.000 1.039 174 T CA 1.382 63.476 62.100 -0.010 0.000 1.153 174 T CB -0.214 68.649 68.868 -0.008 0.000 0.863 174 T HN 0.291 nan 8.240 nan 0.000 0.428 175 R N 0.551 121.046 120.500 -0.008 0.000 2.140 175 R HA -0.140 4.196 4.340 -0.006 0.000 0.250 175 R C 2.277 178.578 176.300 0.002 0.000 1.150 175 R CA 1.323 57.422 56.100 -0.001 0.000 0.966 175 R CB -0.642 29.658 30.300 0.000 0.000 0.869 175 R HN 0.307 nan 8.270 nan 0.000 0.445 176 L N 0.722 121.945 121.223 0.000 0.000 2.044 176 L HA 0.026 4.363 4.340 -0.006 0.000 0.205 176 L C 1.647 178.520 176.870 0.006 0.000 1.075 176 L CA 0.901 55.744 54.840 0.005 0.000 0.747 176 L CB -1.005 41.059 42.059 0.007 0.000 0.903 176 L HN 0.239 nan 8.230 nan 0.000 0.435 177 I N 2.664 123.236 120.570 0.003 0.000 2.494 177 I HA 0.131 4.297 4.170 -0.006 0.000 0.289 177 I C -1.902 174.217 176.117 0.003 0.000 1.106 177 I CA -1.397 59.905 61.300 0.003 0.000 1.369 177 I CB 0.940 38.941 38.000 0.001 0.000 1.410 177 I HN -0.038 nan 8.210 nan 0.000 0.523 178 P HA 0.237 nan 4.420 nan 0.000 0.277 178 P C -0.830 176.471 177.300 0.003 0.000 1.276 178 P CA -0.332 62.770 63.100 0.004 0.000 0.788 178 P CB 0.728 32.430 31.700 0.004 0.000 1.114 179 V N 0.000 119.916 119.914 0.003 0.000 2.409 179 V HA 0.000 4.117 4.120 -0.006 0.000 0.244 179 V CA 0.000 62.301 62.300 0.002 0.000 1.235 179 V CB 0.000 31.824 31.823 0.002 0.000 1.184 179 V HN 0.000 nan 8.190 nan 0.000 0.556