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 3fq3_1_L DATA FIRST_RESID 2 DATA SEQUENCE NIDAISIGSN PPEDVNVIIE VPVGGQPIKY EMDKKAGALI VDRFLYTPMT DATA SEQUENCE YPGNYGFVPH TLSEDGDPID VLVCNTRPLI PGCVINVRPI GVLVMEDNSG DATA SEQUENCE KDEKIIAVPS PHLTRRYEKI HDYTDMPEIT LKQIAHFFEH YKDLEPGKWV DATA SEQUENCE KIGDWGDEDY ARKFIVEAIE RAK 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.544 175.510 0.056 0.000 1.280 2 N CA 0.000 53.074 53.050 0.040 0.000 0.885 2 N CB 0.000 38.505 38.487 0.031 0.000 1.341 3 I N 0.055 120.667 120.570 0.069 0.000 2.423 3 I HA -0.177 3.993 4.170 -0.000 0.000 0.254 3 I C 2.759 178.990 176.117 0.190 0.000 1.151 3 I CA 2.362 63.713 61.300 0.084 0.000 1.421 3 I CB -0.121 37.927 38.000 0.081 0.000 1.079 3 I HN 0.728 nan 8.210 nan 0.000 0.431 4 D N 0.776 121.301 120.400 0.209 0.000 2.263 4 D HA 0.005 4.645 4.640 -0.000 0.000 0.208 4 D C 2.177 178.550 176.300 0.123 0.000 0.971 4 D CA 1.163 55.301 54.000 0.231 0.000 0.867 4 D CB -0.281 40.578 40.800 0.098 0.000 0.929 4 D HN 0.506 nan 8.370 nan 0.000 0.492 5 A N -0.412 122.468 122.820 0.100 0.000 2.119 5 A HA 0.364 4.684 4.320 -0.000 0.000 0.216 5 A C 1.152 178.783 177.584 0.078 0.000 1.152 5 A CA 0.081 52.153 52.037 0.059 0.000 0.708 5 A CB -0.132 18.889 19.000 0.035 0.000 0.805 5 A HN 0.540 nan 8.150 nan 0.000 0.460 6 I N 1.950 122.601 120.570 0.134 0.000 2.352 6 I HA 0.126 4.296 4.170 -0.000 0.000 0.290 6 I C 0.771 176.999 176.117 0.186 0.000 1.036 6 I CA -0.356 61.004 61.300 0.100 0.000 1.336 6 I CB 1.322 39.335 38.000 0.021 0.000 1.407 6 I HN 0.279 nan 8.210 nan 0.000 0.497 7 S N 6.030 121.792 115.700 0.103 0.000 2.593 7 S HA 0.320 4.790 4.470 -0.000 0.000 0.269 7 S C 1.212 175.886 174.600 0.124 0.000 1.334 7 S CA -0.667 57.601 58.200 0.113 0.000 1.015 7 S CB 1.077 64.302 63.200 0.042 0.000 0.912 7 S HN 0.561 nan 8.310 nan 0.000 0.541 8 I N 1.525 122.185 120.570 0.150 0.000 2.335 8 I HA 0.092 4.262 4.170 -0.000 0.000 0.251 8 I C 1.515 177.653 176.117 0.036 0.000 1.129 8 I CA 1.265 62.620 61.300 0.092 0.000 1.402 8 I CB -1.001 37.052 38.000 0.087 0.000 1.069 8 I HN 0.953 nan 8.210 nan 0.000 0.424 9 G N -1.392 107.427 108.800 0.031 0.000 2.315 9 G HA2 0.175 4.135 3.960 -0.000 0.000 0.294 9 G HA3 0.175 4.135 3.960 -0.000 0.000 0.294 9 G C -0.065 174.842 174.900 0.012 0.000 1.300 9 G CA 0.015 45.127 45.100 0.019 0.000 0.843 9 G HN -0.116 nan 8.290 nan 0.000 0.527 10 S N -0.513 115.190 115.700 0.005 0.000 2.356 10 S HA 0.048 4.518 4.470 -0.000 0.000 0.219 10 S C 0.942 175.540 174.600 -0.004 0.000 1.036 10 S CA 1.130 59.324 58.200 -0.010 0.000 0.965 10 S CB -0.135 63.047 63.200 -0.031 0.000 0.864 10 S HN 0.544 nan 8.310 nan 0.000 0.471 11 N N 1.763 120.465 118.700 0.004 0.000 2.813 11 N HA 0.294 5.034 4.740 -0.000 0.000 0.282 11 N C -3.114 172.406 175.510 0.016 0.000 1.748 11 N CA -1.159 51.896 53.050 0.008 0.000 0.860 11 N CB 1.287 39.780 38.487 0.009 0.000 1.204 11 N HN 0.237 nan 8.380 nan 0.000 0.490 12 P HA 0.062 nan 4.420 nan 0.000 0.268 12 P C -1.852 175.459 177.300 0.018 0.000 1.205 12 P CA -0.775 62.337 63.100 0.020 0.000 0.771 12 P CB 0.758 32.469 31.700 0.019 0.000 0.858 13 P HA 0.078 nan 4.420 nan 0.000 0.262 13 P C 1.105 178.431 177.300 0.043 0.000 1.304 13 P CA 0.284 63.403 63.100 0.032 0.000 0.859 13 P CB 0.401 32.121 31.700 0.033 0.000 1.310 14 E N 1.443 121.668 120.200 0.042 0.000 2.077 14 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 14 E C 0.343 176.976 176.600 0.055 0.000 0.989 14 E CA 0.944 57.376 56.400 0.053 0.000 0.800 14 E CB 0.099 29.829 29.700 0.050 0.000 0.746 14 E HN 0.406 nan 8.360 nan 0.000 0.452 15 D N -0.542 119.886 120.400 0.047 0.000 2.433 15 D HA 0.331 4.971 4.640 -0.000 0.000 0.236 15 D C -0.388 175.931 176.300 0.032 0.000 1.026 15 D CA -0.755 53.272 54.000 0.046 0.000 0.884 15 D CB 2.246 43.084 40.800 0.063 0.000 1.384 15 D HN 0.018 nan 8.370 nan 0.000 0.477 16 V N -1.446 118.480 119.914 0.021 0.000 3.007 16 V HA 0.579 4.699 4.120 -0.000 0.000 0.311 16 V C -0.868 175.215 176.094 -0.017 0.000 1.120 16 V CA -1.181 61.122 62.300 0.005 0.000 0.980 16 V CB 1.418 33.242 31.823 0.002 0.000 1.033 16 V HN 0.592 nan 8.190 nan 0.000 0.429 17 N N 0.958 119.638 118.700 -0.034 0.000 2.472 17 N HA 0.636 5.376 4.740 -0.000 0.000 0.277 17 N C -0.952 174.473 175.510 -0.142 0.000 1.081 17 N CA -0.493 52.514 53.050 -0.072 0.000 0.973 17 N CB 1.905 40.354 38.487 -0.063 0.000 1.105 17 N HN 0.647 nan 8.380 nan 0.000 0.470 18 V N 3.698 123.508 119.914 -0.173 0.000 2.384 18 V HA 0.339 4.459 4.120 -0.000 0.000 0.287 18 V C 0.116 176.012 176.094 -0.330 0.000 1.020 18 V CA -0.713 61.433 62.300 -0.257 0.000 0.850 18 V CB 1.212 32.918 31.823 -0.195 0.000 0.987 18 V HN 0.579 nan 8.190 nan 0.000 0.436 19 I N 5.825 126.058 120.570 -0.562 0.000 2.337 19 I HA 0.248 4.418 4.170 -0.000 0.000 0.291 19 I C -0.097 175.756 176.117 -0.440 0.000 1.046 19 I CA -0.224 60.735 61.300 -0.569 0.000 1.324 19 I CB 0.753 38.215 38.000 -0.897 0.000 1.409 19 I HN 0.351 nan 8.210 nan 0.000 0.494 20 I N 6.990 127.412 120.570 -0.246 0.000 2.496 20 I HA 0.094 4.264 4.170 -0.000 0.000 0.285 20 I C 1.125 177.174 176.117 -0.112 0.000 1.080 20 I CA 0.439 61.641 61.300 -0.164 0.000 1.404 20 I CB 0.911 38.836 38.000 -0.124 0.000 1.403 20 I HN 0.727 nan 8.210 nan 0.000 0.539 21 E N 3.864 124.029 120.200 -0.058 0.000 2.207 21 E HA 0.172 4.522 4.350 -0.000 0.000 0.197 21 E C -0.470 176.094 176.600 -0.061 0.000 0.914 21 E CA 0.454 56.829 56.400 -0.043 0.000 0.914 21 E CB 0.652 30.434 29.700 0.136 0.000 0.893 21 E HN 0.383 nan 8.360 nan 0.000 0.479 22 V N 3.207 123.090 119.914 -0.052 0.000 2.709 22 V HA 0.316 4.436 4.120 -0.000 0.000 0.308 22 V C -2.524 173.472 176.094 -0.163 0.000 1.062 22 V CA -2.111 60.106 62.300 -0.140 0.000 0.901 22 V CB 1.960 33.564 31.823 -0.366 0.000 1.003 22 V HN 0.053 nan 8.190 nan 0.000 0.425 23 P HA 0.199 nan 4.420 nan 0.000 0.276 23 P C -0.107 177.156 177.300 -0.061 0.000 1.244 23 P CA -0.191 62.866 63.100 -0.070 0.000 0.801 23 P CB 1.186 32.861 31.700 -0.041 0.000 1.006 24 V N 1.567 121.460 119.914 -0.036 0.000 2.720 24 V HA 0.222 4.342 4.120 -0.000 0.000 0.307 24 V C 1.551 177.639 176.094 -0.011 0.000 1.071 24 V CA 2.125 64.413 62.300 -0.019 0.000 1.199 24 V CB -0.654 31.162 31.823 -0.012 0.000 0.900 24 V HN 1.040 nan 8.190 nan 0.000 0.494 25 G N 3.809 112.603 108.800 -0.010 0.000 2.179 25 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.260 25 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.260 25 G C 0.621 175.535 174.900 0.024 0.000 0.977 25 G CA 0.261 45.361 45.100 -0.001 0.000 0.641 25 G HN 1.787 nan 8.290 nan 0.000 0.533 26 G N -0.371 108.460 108.800 0.052 0.000 2.442 26 G HA2 0.475 4.435 3.960 -0.000 0.000 0.249 26 G HA3 0.475 4.435 3.960 -0.000 0.000 0.249 26 G C 0.171 175.160 174.900 0.147 0.000 1.263 26 G CA 0.466 45.616 45.100 0.083 0.000 0.846 26 G HN 0.592 nan 8.290 nan 0.000 0.555 27 Q N 1.407 121.261 119.800 0.090 0.000 2.392 27 Q HA 0.144 4.484 4.340 -0.000 0.000 0.262 27 Q C -1.990 174.100 176.000 0.149 0.000 1.003 27 Q CA -1.298 54.547 55.803 0.070 0.000 0.888 27 Q CB 0.957 29.680 28.738 -0.025 0.000 1.260 27 Q HN 0.288 nan 8.270 nan 0.000 0.435 28 P HA 0.199 nan 4.420 nan 0.000 0.280 28 P C -1.188 176.167 177.300 0.091 0.000 1.300 28 P CA 0.151 63.395 63.100 0.241 0.000 0.785 28 P CB 0.312 32.131 31.700 0.198 0.000 0.874 29 I N 3.440 124.089 120.570 0.131 0.000 2.498 29 I HA 0.350 4.520 4.170 -0.000 0.000 0.290 29 I C 0.466 176.545 176.117 -0.064 0.000 1.032 29 I CA -0.573 60.686 61.300 -0.068 0.000 1.073 29 I CB 2.389 40.255 38.000 -0.223 0.000 1.251 29 I HN 0.051 nan 8.210 nan 0.000 0.426 30 K N 4.970 125.300 120.400 -0.118 0.000 2.110 30 K HA 0.657 4.977 4.320 -0.000 0.000 0.263 30 K C -1.492 174.893 176.600 -0.359 0.000 0.975 30 K CA -0.644 55.606 56.287 -0.061 0.000 0.895 30 K CB 1.438 33.980 32.500 0.070 0.000 1.060 30 K HN 0.349 nan 8.250 nan 0.000 0.448 31 Y N -0.017 120.380 120.300 0.161 0.000 2.570 31 Y HA 0.442 4.992 4.550 0.000 0.000 0.345 31 Y C 0.424 176.361 175.900 0.063 0.000 1.014 31 Y CA -0.871 57.295 58.100 0.109 0.000 1.063 31 Y CB 1.666 40.189 38.460 0.105 0.000 1.272 31 Y HN 0.634 nan 8.280 nan 0.000 0.477 32 E N 1.301 121.617 120.200 0.194 0.000 2.195 32 E HA 0.670 5.020 4.350 -0.000 0.000 0.271 32 E C -1.334 175.292 176.600 0.044 0.000 0.923 32 E CA -1.117 55.321 56.400 0.064 0.000 0.790 32 E CB 1.930 31.648 29.700 0.030 0.000 1.155 32 E HN 0.633 nan 8.360 nan 0.000 0.402 33 M N 2.518 122.060 119.600 -0.097 0.000 2.144 33 M HA 0.290 4.770 4.480 -0.000 0.000 0.356 33 M C -0.756 175.504 176.300 -0.066 0.000 1.217 33 M CA -0.696 54.553 55.300 -0.084 0.000 1.087 33 M CB 1.570 34.061 32.600 -0.182 0.000 1.609 33 M HN 0.495 nan 8.290 nan 0.000 0.467 34 D N 4.645 125.040 120.400 -0.008 0.000 2.339 34 D HA 0.274 4.914 4.640 -0.000 0.000 0.241 34 D C 0.751 177.054 176.300 0.005 0.000 1.183 34 D CA 0.258 54.257 54.000 -0.003 0.000 0.859 34 D CB 1.299 42.108 40.800 0.015 0.000 1.067 34 D HN 0.822 nan 8.370 nan 0.000 0.484 35 K N 3.701 124.099 120.400 -0.003 0.000 2.026 35 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 35 K C 2.240 178.856 176.600 0.026 0.000 1.048 35 K CA 2.225 58.522 56.287 0.017 0.000 0.929 35 K CB -1.265 31.244 32.500 0.014 0.000 0.713 35 K HN 0.546 nan 8.250 nan 0.000 0.439 36 K N 0.377 120.788 120.400 0.019 0.000 2.103 36 K HA 0.270 4.590 4.320 -0.000 0.000 0.207 36 K C 2.533 179.145 176.600 0.021 0.000 1.048 36 K CA 1.915 58.214 56.287 0.020 0.000 0.930 36 K CB -0.954 31.554 32.500 0.014 0.000 0.716 36 K HN 0.834 nan 8.250 nan 0.000 0.444 37 A N -0.984 121.848 122.820 0.020 0.000 2.147 37 A HA 0.461 4.781 4.320 -0.000 0.000 0.211 37 A C 2.103 179.702 177.584 0.024 0.000 1.160 37 A CA 1.098 53.148 52.037 0.021 0.000 0.781 37 A CB -0.427 18.586 19.000 0.022 0.000 0.842 37 A HN 1.593 nan 8.150 nan 0.000 0.475 38 G N -1.202 107.616 108.800 0.029 0.000 2.283 38 G HA2 0.121 4.081 3.960 -0.000 0.000 0.280 38 G HA3 0.121 4.081 3.960 -0.000 0.000 0.280 38 G C 0.210 175.128 174.900 0.029 0.000 1.029 38 G CA 0.673 45.794 45.100 0.035 0.000 0.840 38 G HN 1.663 nan 8.290 nan 0.000 0.505 39 A N -0.583 122.254 122.820 0.028 0.000 2.435 39 A HA 0.812 5.132 4.320 -0.000 0.000 0.304 39 A C -0.349 177.251 177.584 0.026 0.000 1.064 39 A CA -0.809 51.241 52.037 0.023 0.000 0.727 39 A CB 1.451 20.468 19.000 0.028 0.000 1.284 39 A HN 0.688 nan 8.150 nan 0.000 0.415 40 L N 2.763 123.986 121.223 0.001 0.000 2.360 40 L HA 0.331 4.671 4.340 -0.000 0.000 0.276 40 L C -0.291 176.661 176.870 0.137 0.000 1.121 40 L CA -0.093 54.745 54.840 -0.003 0.000 0.845 40 L CB 0.604 42.492 42.059 -0.285 0.000 1.143 40 L HN 0.438 nan 8.230 nan 0.000 0.452 41 I N 4.702 125.406 120.570 0.223 0.000 2.378 41 I HA 0.241 4.411 4.170 -0.000 0.000 0.291 41 I C 0.194 176.494 176.117 0.306 0.000 0.992 41 I CA -0.846 60.584 61.300 0.216 0.000 1.154 41 I CB 1.490 39.561 38.000 0.118 0.000 1.315 41 I HN 0.079 nan 8.210 nan 0.000 0.448 42 V N 6.343 126.407 119.914 0.250 0.000 2.617 42 V HA -0.071 4.049 4.120 -0.000 0.000 0.304 42 V C 1.034 177.143 176.094 0.026 0.000 1.040 42 V CA 0.642 62.994 62.300 0.088 0.000 1.149 42 V CB 0.708 32.621 31.823 0.150 0.000 0.914 42 V HN 0.866 nan 8.190 nan 0.000 0.487 43 D N 3.168 123.540 120.400 -0.046 0.000 2.514 43 D HA 0.184 4.824 4.640 -0.000 0.000 0.249 43 D C 0.762 177.051 176.300 -0.019 0.000 1.036 43 D CA 0.034 54.026 54.000 -0.014 0.000 0.911 43 D CB 0.585 41.390 40.800 0.008 0.000 1.145 43 D HN 0.540 nan 8.370 nan 0.000 0.495 44 R N -0.455 120.043 120.500 -0.003 0.000 2.579 44 R HA 0.258 4.597 4.340 -0.000 0.000 0.260 44 R C -1.733 174.682 176.300 0.192 0.000 1.103 44 R CA -0.623 55.505 56.100 0.047 0.000 0.942 44 R CB 0.407 30.713 30.300 0.010 0.000 1.251 44 R HN -0.211 nan 8.270 nan 0.000 0.450 45 F N 4.652 124.537 119.950 -0.108 0.000 2.438 45 F HA 0.382 4.909 4.527 -0.000 0.000 0.356 45 F C 0.209 175.857 175.800 -0.253 0.000 1.099 45 F CA -0.697 57.174 58.000 -0.216 0.000 1.185 45 F CB 0.762 39.615 39.000 -0.244 0.000 1.115 45 F HN 0.235 nan 8.300 nan 0.000 0.526 46 L N 4.042 125.174 121.223 -0.151 0.000 2.334 46 L HA 0.310 4.650 4.340 -0.000 0.000 0.275 46 L C -0.157 176.511 176.870 -0.336 0.000 1.036 46 L CA -0.561 54.190 54.840 -0.148 0.000 0.807 46 L CB 1.321 43.310 42.059 -0.118 0.000 1.231 46 L HN 0.553 nan 8.230 nan 0.000 0.438 47 Y N -1.001 119.301 120.300 0.004 0.000 2.481 47 Y HA 0.058 4.608 4.550 0.000 0.000 0.247 47 Y C 1.259 177.157 175.900 -0.004 0.000 1.151 47 Y CA -0.617 57.491 58.100 0.012 0.000 1.238 47 Y CB 0.469 38.941 38.460 0.021 0.000 1.179 47 Y HN 0.560 nan 8.280 nan 0.000 0.524 48 T N 0.440 115.030 114.554 0.059 0.000 2.940 48 T HA 0.076 4.426 4.350 -0.000 0.000 0.309 48 T C -2.343 172.376 174.700 0.031 0.000 1.056 48 T CA -1.536 60.581 62.100 0.029 0.000 1.137 48 T CB 0.996 69.851 68.868 -0.022 0.000 0.976 48 T HN 0.029 nan 8.240 nan 0.000 0.547 49 P HA 0.314 nan 4.420 nan 0.000 0.231 49 P C -0.797 176.532 177.300 0.048 0.000 1.811 49 P CA -0.137 62.987 63.100 0.040 0.000 1.051 49 P CB -0.229 31.493 31.700 0.038 0.000 1.951 50 M N 0.816 120.452 119.600 0.059 0.000 2.631 50 M HA 0.511 4.991 4.480 -0.000 0.000 0.288 50 M C -0.140 176.240 176.300 0.133 0.000 1.260 50 M CA -0.499 54.867 55.300 0.110 0.000 0.842 50 M CB 3.007 35.669 32.600 0.102 0.000 1.743 50 M HN -0.033 nan 8.290 nan 0.000 0.461 51 T N -2.114 112.518 114.554 0.130 0.000 2.909 51 T HA 0.567 4.917 4.350 -0.000 0.000 0.299 51 T C -1.007 173.513 174.700 -0.300 0.000 1.073 51 T CA -0.704 61.403 62.100 0.012 0.000 0.999 51 T CB 0.957 69.827 68.868 0.003 0.000 1.098 51 T HN 0.426 nan 8.240 nan 0.000 0.477 52 Y N 3.336 123.320 120.300 -0.526 0.000 2.717 52 Y HA 0.211 4.761 4.550 0.000 0.000 0.330 52 Y C -1.042 174.489 175.900 -0.614 0.000 1.217 52 Y CA -1.077 56.415 58.100 -1.012 0.000 1.506 52 Y CB 0.850 38.939 38.460 -0.617 0.000 1.268 52 Y HN 0.525 nan 8.280 nan 0.000 0.561 53 P HA 0.170 nan 4.420 nan 0.000 0.255 53 P C 0.200 177.470 177.300 -0.050 0.000 1.248 53 P CA 0.656 63.635 63.100 -0.201 0.000 0.807 53 P CB 0.819 32.425 31.700 -0.157 0.000 1.150 54 G N -0.414 108.374 108.800 -0.019 0.000 2.606 54 G HA2 0.223 4.183 3.960 -0.000 0.000 0.300 54 G HA3 0.223 4.183 3.960 -0.000 0.000 0.300 54 G C -1.455 173.468 174.900 0.038 0.000 1.360 54 G CA -0.584 44.537 45.100 0.034 0.000 0.783 54 G HN -0.166 nan 8.290 nan 0.000 0.484 55 N N -0.094 118.618 118.700 0.020 0.000 2.488 55 N HA 0.317 5.057 4.740 -0.000 0.000 0.274 55 N C -1.554 173.988 175.510 0.054 0.000 1.111 55 N CA 0.183 53.231 53.050 -0.003 0.000 0.974 55 N CB 1.843 40.306 38.487 -0.039 0.000 1.089 55 N HN 0.459 nan 8.380 nan 0.000 0.465 56 Y N 0.689 120.903 120.300 -0.143 0.000 2.376 56 Y HA 0.608 5.158 4.550 -0.000 0.000 0.340 56 Y C 0.166 176.029 175.900 -0.060 0.000 0.965 56 Y CA -0.360 57.689 58.100 -0.085 0.000 1.078 56 Y CB 1.218 39.557 38.460 -0.202 0.000 1.193 56 Y HN 0.614 nan 8.280 nan 0.000 0.452 57 G N 3.799 112.291 108.800 -0.514 0.000 2.664 57 G HA2 0.469 4.429 3.960 -0.000 0.000 0.303 57 G HA3 0.469 4.429 3.960 -0.000 0.000 0.303 57 G C -1.915 172.801 174.900 -0.307 0.000 1.243 57 G CA -0.470 44.417 45.100 -0.355 0.000 0.826 57 G HN 0.797 nan 8.290 nan 0.000 0.498 58 F N -1.286 118.512 119.950 -0.253 0.000 2.629 58 F HA 0.850 5.377 4.527 0.000 0.000 0.316 58 F C -0.995 174.724 175.800 -0.135 0.000 1.081 58 F CA -1.511 56.380 58.000 -0.182 0.000 0.954 58 F CB 1.832 40.752 39.000 -0.133 0.000 1.337 58 F HN 0.376 nan 8.300 nan 0.000 0.474 59 V N 2.960 122.880 119.914 0.011 0.000 2.384 59 V HA 0.463 4.582 4.120 -0.000 0.000 0.287 59 V C -2.173 173.940 176.094 0.031 0.000 1.020 59 V CA -1.921 60.331 62.300 -0.079 0.000 0.850 59 V CB 1.293 33.104 31.823 -0.020 0.000 0.987 59 V HN 0.644 nan 8.190 nan 0.000 0.436 60 P HA 0.179 nan 4.420 nan 0.000 0.274 60 P C -0.224 176.877 177.300 -0.333 0.000 1.237 60 P CA 0.269 63.193 63.100 -0.292 0.000 0.793 60 P CB 0.267 31.577 31.700 -0.651 0.000 0.977 61 H N -2.483 116.632 119.070 0.075 0.000 2.862 61 H HA -0.109 4.447 4.556 -0.000 0.000 0.290 61 H C 0.176 175.512 175.328 0.014 0.000 1.211 61 H CA 1.221 57.288 56.048 0.031 0.000 1.140 61 H CB -2.840 26.933 29.762 0.017 0.000 1.341 61 H HN 0.620 nan 8.280 nan 0.000 0.392 62 T N -2.016 112.576 114.554 0.064 0.000 2.907 62 T HA 0.675 5.025 4.350 -0.000 0.000 0.292 62 T C -0.269 174.427 174.700 -0.008 0.000 1.043 62 T CA -1.091 61.020 62.100 0.018 0.000 1.003 62 T CB 3.093 71.964 68.868 0.005 0.000 1.084 62 T HN 0.116 nan 8.240 nan 0.000 0.483 63 L N 2.631 123.826 121.223 -0.046 0.000 2.438 63 L HA 0.660 5.000 4.340 -0.000 0.000 0.270 63 L C 0.196 177.007 176.870 -0.098 0.000 0.972 63 L CA -0.180 54.628 54.840 -0.054 0.000 0.831 63 L CB 2.302 44.339 42.059 -0.038 0.000 1.273 63 L HN 1.106 nan 8.230 nan 0.000 0.405 64 S N 1.882 117.532 115.700 -0.083 0.000 2.669 64 S HA 0.353 4.823 4.470 -0.000 0.000 0.270 64 S C 0.865 175.426 174.600 -0.065 0.000 1.225 64 S CA -0.313 57.828 58.200 -0.099 0.000 0.991 64 S CB 0.940 64.124 63.200 -0.027 0.000 0.987 64 S HN 0.717 nan 8.310 nan 0.000 0.552 65 E N 0.447 120.614 120.200 -0.055 0.000 2.097 65 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 65 E C 0.774 177.364 176.600 -0.016 0.000 1.000 65 E CA 1.678 58.061 56.400 -0.029 0.000 0.804 65 E CB -0.214 29.482 29.700 -0.007 0.000 0.740 65 E HN 0.648 nan 8.360 nan 0.000 0.454 66 D N -1.274 119.122 120.400 -0.007 0.000 2.378 66 D HA 0.010 4.650 4.640 -0.000 0.000 0.227 66 D C 1.022 177.315 176.300 -0.012 0.000 1.012 66 D CA 0.966 54.963 54.000 -0.006 0.000 0.905 66 D CB 0.347 41.148 40.800 0.003 0.000 0.895 66 D HN 0.348 nan 8.370 nan 0.000 0.532 67 G N 0.446 109.234 108.800 -0.020 0.000 2.157 67 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.239 67 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.239 67 G C -0.233 174.649 174.900 -0.030 0.000 0.982 67 G CA -0.101 44.985 45.100 -0.024 0.000 0.650 67 G HN 0.249 nan 8.290 nan 0.000 0.527 68 D N 0.639 121.022 120.400 -0.028 0.000 2.299 68 D HA 0.552 5.192 4.640 -0.000 0.000 0.243 68 D C -2.409 173.868 176.300 -0.038 0.000 0.982 68 D CA -1.461 52.514 54.000 -0.042 0.000 0.924 68 D CB 1.609 42.394 40.800 -0.024 0.000 1.238 68 D HN 0.030 nan 8.370 nan 0.000 0.484 69 P HA 0.115 nan 4.420 nan 0.000 0.269 69 P C -0.009 177.317 177.300 0.043 0.000 1.215 69 P CA -0.322 62.776 63.100 -0.003 0.000 0.780 69 P CB 0.385 32.089 31.700 0.007 0.000 0.898 70 I N -1.375 119.237 120.570 0.070 0.000 2.696 70 I HA 0.297 4.467 4.170 -0.000 0.000 0.284 70 I C -0.282 175.903 176.117 0.113 0.000 1.129 70 I CA -0.071 61.296 61.300 0.111 0.000 1.410 70 I CB 0.346 38.427 38.000 0.136 0.000 1.399 70 I HN 0.086 nan 8.210 nan 0.000 0.579 71 D N 5.461 125.917 120.400 0.094 0.000 2.175 71 D HA 0.530 5.170 4.640 -0.000 0.000 0.248 71 D C -0.526 175.744 176.300 -0.051 0.000 1.047 71 D CA -0.189 53.796 54.000 -0.025 0.000 0.883 71 D CB 2.599 43.413 40.800 0.023 0.000 1.180 71 D HN 0.352 nan 8.370 nan 0.000 0.438 72 V N 2.457 122.266 119.914 -0.176 0.000 2.577 72 V HA 0.222 4.342 4.120 -0.000 0.000 0.303 72 V C -0.320 175.741 176.094 -0.055 0.000 1.042 72 V CA -0.901 61.348 62.300 -0.085 0.000 0.872 72 V CB 2.538 34.317 31.823 -0.073 0.000 0.998 72 V HN 0.378 nan 8.190 nan 0.000 0.423 73 L N 6.018 127.305 121.223 0.107 0.000 2.257 73 L HA 0.558 4.898 4.340 -0.000 0.000 0.290 73 L C -0.540 176.388 176.870 0.097 0.000 1.044 73 L CA -0.135 54.839 54.840 0.222 0.000 0.810 73 L CB 1.653 43.926 42.059 0.356 0.000 1.193 73 L HN 0.500 nan 8.230 nan 0.000 0.425 74 V N 5.347 125.286 119.914 0.041 0.000 2.368 74 V HA 0.120 4.240 4.120 -0.000 0.000 0.266 74 V C 0.617 176.684 176.094 -0.044 0.000 1.045 74 V CA -0.504 61.771 62.300 -0.042 0.000 0.899 74 V CB 0.841 32.613 31.823 -0.086 0.000 1.006 74 V HN 0.876 nan 8.190 nan 0.000 0.470 75 C N 6.122 125.379 119.300 -0.071 0.000 2.687 75 C HA 0.225 4.685 4.460 -0.000 0.000 0.465 75 C C 1.262 176.195 174.990 -0.094 0.000 1.304 75 C CA -1.150 57.848 59.018 -0.035 0.000 1.620 75 C CB -2.358 25.394 27.740 0.021 0.000 2.212 75 C HN 0.943 nan 8.230 nan 0.000 0.616 76 N N 0.408 119.029 118.700 -0.131 0.000 2.566 76 N HA 0.236 4.976 4.740 -0.000 0.000 0.299 76 N C 0.705 176.250 175.510 0.059 0.000 1.277 76 N CA 0.313 53.334 53.050 -0.047 0.000 0.965 76 N CB 0.564 38.969 38.487 -0.137 0.000 1.142 76 N HN 0.318 nan 8.380 nan 0.000 0.596 77 T N -4.007 110.610 114.554 0.105 0.000 2.978 77 T HA 0.109 4.459 4.350 -0.000 0.000 0.248 77 T C 0.857 175.578 174.700 0.035 0.000 1.018 77 T CA -0.371 61.767 62.100 0.064 0.000 1.026 77 T CB 0.064 68.973 68.868 0.068 0.000 1.032 77 T HN 0.698 nan 8.240 nan 0.000 0.485 78 R N 2.505 123.026 120.500 0.035 0.000 2.441 78 R HA 0.515 4.855 4.340 -0.000 0.000 0.284 78 R C -2.829 173.471 176.300 -0.001 0.000 1.070 78 R CA -1.849 54.260 56.100 0.015 0.000 1.047 78 R CB -0.129 30.180 30.300 0.015 0.000 1.016 78 R HN 0.063 nan 8.270 nan 0.000 0.477 79 P HA 0.068 nan 4.420 nan 0.000 0.271 79 P C -0.725 176.561 177.300 -0.024 0.000 1.216 79 P CA -0.039 63.051 63.100 -0.017 0.000 0.771 79 P CB 0.751 32.442 31.700 -0.014 0.000 0.864 80 L N 2.832 124.034 121.223 -0.035 0.000 2.332 80 L HA 0.498 4.838 4.340 -0.000 0.000 0.269 80 L C 0.800 177.643 176.870 -0.046 0.000 1.016 80 L CA -1.300 53.514 54.840 -0.043 0.000 0.809 80 L CB 0.919 42.944 42.059 -0.056 0.000 1.280 80 L HN 0.217 nan 8.230 nan 0.000 0.447 81 I N 2.038 122.580 120.570 -0.048 0.000 2.441 81 I HA 0.192 4.362 4.170 -0.000 0.000 0.287 81 I C -2.046 174.032 176.117 -0.065 0.000 1.049 81 I CA -1.667 59.604 61.300 -0.048 0.000 1.381 81 I CB 0.950 38.925 38.000 -0.041 0.000 1.409 81 I HN 0.239 nan 8.210 nan 0.000 0.523 82 P HA 0.026 nan 4.420 nan 0.000 0.265 82 P C 0.780 178.026 177.300 -0.090 0.000 1.193 82 P CA 0.731 63.773 63.100 -0.095 0.000 0.765 82 P CB 0.594 32.225 31.700 -0.115 0.000 0.823 83 G N 1.405 110.146 108.800 -0.099 0.000 2.199 83 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.254 83 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.254 83 G C 0.483 175.329 174.900 -0.089 0.000 0.982 83 G CA 0.063 45.111 45.100 -0.087 0.000 0.632 83 G HN 0.852 nan 8.290 nan 0.000 0.529 84 C N -0.077 119.170 119.300 -0.089 0.000 2.580 84 C HA 0.809 5.269 4.460 -0.000 0.000 0.371 84 C C 0.912 175.833 174.990 -0.114 0.000 1.308 84 C CA -0.794 58.173 59.018 -0.084 0.000 2.428 84 C CB 1.210 28.910 27.740 -0.068 0.000 2.529 84 C HN 0.730 nan 8.230 nan 0.000 0.657 85 V N 2.837 122.691 119.914 -0.100 0.000 2.417 85 V HA 0.528 4.648 4.120 -0.000 0.000 0.291 85 V C -0.034 176.006 176.094 -0.091 0.000 1.024 85 V CA -0.256 61.974 62.300 -0.117 0.000 0.861 85 V CB 1.230 32.992 31.823 -0.100 0.000 0.985 85 V HN 0.913 nan 8.190 nan 0.000 0.436 86 I N 3.963 124.470 120.570 -0.105 0.000 2.498 86 I HA 0.507 4.677 4.170 -0.000 0.000 0.290 86 I C -0.335 175.736 176.117 -0.077 0.000 1.032 86 I CA -0.589 60.658 61.300 -0.087 0.000 1.073 86 I CB 1.832 39.772 38.000 -0.099 0.000 1.251 86 I HN 0.714 nan 8.210 nan 0.000 0.426 87 N N 6.167 124.841 118.700 -0.044 0.000 2.458 87 N HA 0.524 5.264 4.740 -0.000 0.000 0.270 87 N C -1.046 174.439 175.510 -0.041 0.000 1.102 87 N CA -0.294 52.753 53.050 -0.005 0.000 0.967 87 N CB 1.161 39.717 38.487 0.114 0.000 1.078 87 N HN 0.420 nan 8.380 nan 0.000 0.471 88 V N 0.834 120.730 119.914 -0.030 0.000 3.078 88 V HA 0.651 4.771 4.120 -0.000 0.000 0.311 88 V C -0.507 175.580 176.094 -0.012 0.000 1.138 88 V CA -1.176 61.094 62.300 -0.051 0.000 1.007 88 V CB 1.931 33.709 31.823 -0.074 0.000 1.045 88 V HN 0.557 nan 8.190 nan 0.000 0.432 89 R N 2.692 123.180 120.500 -0.020 0.000 2.215 89 R HA 0.599 4.939 4.340 -0.000 0.000 0.336 89 R C -2.750 173.560 176.300 0.016 0.000 0.996 89 R CA -1.952 54.155 56.100 0.012 0.000 0.847 89 R CB 1.674 31.980 30.300 0.011 0.000 1.127 89 R HN 0.604 nan 8.270 nan 0.000 0.465 90 P HA 0.026 nan 4.420 nan 0.000 0.271 90 P C 0.105 177.457 177.300 0.088 0.000 1.216 90 P CA 0.171 63.309 63.100 0.063 0.000 0.771 90 P CB 0.587 32.333 31.700 0.077 0.000 0.864 91 I N -0.057 120.577 120.570 0.107 0.000 4.327 91 I HA 0.574 4.744 4.170 -0.000 0.000 0.331 91 I C 0.486 176.735 176.117 0.221 0.000 1.348 91 I CA -0.090 61.295 61.300 0.141 0.000 1.152 91 I CB 0.648 38.711 38.000 0.104 0.000 1.151 91 I HN 0.407 nan 8.210 nan 0.000 0.410 92 G N 0.724 109.651 108.800 0.211 0.000 2.313 92 G HA2 0.469 4.428 3.960 -0.000 0.000 0.296 92 G HA3 0.469 4.428 3.960 -0.000 0.000 0.296 92 G C -1.916 173.090 174.900 0.176 0.000 1.356 92 G CA -0.380 44.871 45.100 0.251 0.000 0.833 92 G HN -0.050 nan 8.290 nan 0.000 0.552 93 V N 0.327 120.320 119.914 0.131 0.000 2.623 93 V HA 0.550 4.670 4.120 -0.000 0.000 0.304 93 V C -0.604 175.384 176.094 -0.176 0.000 1.054 93 V CA -0.700 61.582 62.300 -0.031 0.000 0.882 93 V CB 1.622 33.406 31.823 -0.065 0.000 1.002 93 V HN 0.914 nan 8.190 nan 0.000 0.424 94 L N 6.524 127.528 121.223 -0.365 0.000 2.325 94 L HA 0.548 4.888 4.340 -0.000 0.000 0.284 94 L C -0.363 176.158 176.870 -0.581 0.000 1.089 94 L CA 0.521 54.864 54.840 -0.828 0.000 0.836 94 L CB 1.009 42.642 42.059 -0.711 0.000 1.184 94 L HN 0.479 nan 8.230 nan 0.000 0.444 95 V N 7.189 126.751 119.914 -0.586 0.000 2.417 95 V HA 0.561 4.681 4.120 -0.000 0.000 0.291 95 V C 0.242 176.148 176.094 -0.314 0.000 1.024 95 V CA -0.404 61.669 62.300 -0.379 0.000 0.861 95 V CB 1.447 33.067 31.823 -0.338 0.000 0.985 95 V HN 0.831 nan 8.190 nan 0.000 0.436 96 M N 3.377 122.847 119.600 -0.218 0.000 2.631 96 M HA 0.586 5.066 4.480 -0.000 0.000 0.288 96 M C -0.840 175.401 176.300 -0.099 0.000 1.260 96 M CA -0.589 54.614 55.300 -0.161 0.000 0.842 96 M CB 3.035 35.536 32.600 -0.164 0.000 1.743 96 M HN 0.561 nan 8.290 nan 0.000 0.461 97 E N 1.504 121.672 120.200 -0.053 0.000 2.222 97 E HA 0.405 4.755 4.350 -0.000 0.000 0.267 97 E C -1.862 174.610 176.600 -0.213 0.000 0.884 97 E CA -0.442 55.935 56.400 -0.039 0.000 0.764 97 E CB 2.028 31.798 29.700 0.116 0.000 1.169 97 E HN 0.712 nan 8.360 nan 0.000 0.413 98 D N 1.936 122.044 120.400 -0.486 0.000 2.758 98 D HA 0.163 4.803 4.640 -0.000 0.000 0.279 98 D C 0.383 175.908 176.300 -1.290 0.000 1.111 98 D CA -0.481 52.882 54.000 -1.061 0.000 1.109 98 D CB -0.047 40.389 40.800 -0.605 0.000 1.428 98 D HN 0.303 nan 8.370 nan 0.000 0.586 99 N N -0.678 117.223 118.700 -1.331 0.000 2.091 99 N HA -0.167 4.573 4.740 -0.000 0.000 0.193 99 N C 1.105 176.471 175.510 -0.239 0.000 1.021 99 N CA 2.228 54.903 53.050 -0.625 0.000 0.862 99 N CB -0.299 37.948 38.487 -0.399 0.000 1.018 99 N HN 0.502 nan 8.380 nan 0.000 0.429 100 S N -1.347 114.206 115.700 -0.245 0.000 2.614 100 S HA 0.589 5.059 4.470 -0.000 0.000 0.230 100 S C 0.958 175.507 174.600 -0.084 0.000 0.952 100 S CA -0.087 58.043 58.200 -0.117 0.000 0.949 100 S CB 0.052 63.195 63.200 -0.095 0.000 0.786 100 S HN 0.576 nan 8.310 nan 0.000 0.478 101 G N 1.032 109.771 108.800 -0.101 0.000 2.516 101 G HA2 0.199 4.159 3.960 -0.000 0.000 0.220 101 G HA3 0.199 4.159 3.960 -0.000 0.000 0.220 101 G C -0.135 174.734 174.900 -0.051 0.000 1.165 101 G CA -0.431 44.649 45.100 -0.034 0.000 1.013 101 G HN 0.971 nan 8.290 nan 0.000 0.590 102 K N 0.290 120.683 120.400 -0.012 0.000 2.326 102 K HA 0.607 4.927 4.320 -0.000 0.000 0.275 102 K C -0.152 176.438 176.600 -0.017 0.000 1.018 102 K CA 0.814 57.098 56.287 -0.005 0.000 0.962 102 K CB 0.927 33.452 32.500 0.042 0.000 0.953 102 K HN 1.167 nan 8.250 nan 0.000 0.475 103 D N 1.099 121.473 120.400 -0.042 0.000 2.890 103 D HA 0.288 4.928 4.640 -0.000 0.000 0.233 103 D C -1.269 174.979 176.300 -0.087 0.000 1.306 103 D CA -0.222 53.752 54.000 -0.043 0.000 0.929 103 D CB 0.946 41.702 40.800 -0.074 0.000 1.512 103 D HN 0.557 nan 8.370 nan 0.000 0.568 104 E N 2.581 122.744 120.200 -0.061 0.000 2.234 104 E HA 0.461 4.811 4.350 -0.000 0.000 0.266 104 E C -0.640 175.850 176.600 -0.183 0.000 0.877 104 E CA -1.015 55.267 56.400 -0.196 0.000 0.758 104 E CB 2.142 31.652 29.700 -0.318 0.000 1.170 104 E HN 0.136 nan 8.360 nan 0.000 0.415 105 K N 2.960 123.197 120.400 -0.271 0.000 2.426 105 K HA 0.439 4.759 4.320 -0.000 0.000 0.254 105 K C -0.341 176.160 176.600 -0.165 0.000 0.936 105 K CA -0.675 55.490 56.287 -0.204 0.000 0.801 105 K CB 2.078 34.366 32.500 -0.353 0.000 1.139 105 K HN 0.474 nan 8.250 nan 0.000 0.424 106 I N 3.672 124.200 120.570 -0.070 0.000 2.588 106 I HA 0.040 4.210 4.170 -0.000 0.000 0.283 106 I C 0.388 176.530 176.117 0.041 0.000 1.119 106 I CA -0.149 61.145 61.300 -0.009 0.000 1.419 106 I CB 0.369 38.399 38.000 0.050 0.000 1.394 106 I HN 0.260 nan 8.210 nan 0.000 0.562 107 I N 5.586 126.214 120.570 0.097 0.000 2.392 107 I HA 0.650 4.820 4.170 -0.000 0.000 0.295 107 I C 0.308 176.477 176.117 0.087 0.000 0.985 107 I CA -0.226 61.155 61.300 0.134 0.000 1.221 107 I CB 1.183 39.325 38.000 0.237 0.000 1.366 107 I HN 0.641 nan 8.210 nan 0.000 0.467 108 A N 5.719 128.563 122.820 0.039 0.000 2.594 108 A HA 0.854 5.174 4.320 -0.000 0.000 0.291 108 A C -0.912 176.619 177.584 -0.089 0.000 1.105 108 A CA -0.544 51.487 52.037 -0.010 0.000 0.694 108 A CB 1.991 20.979 19.000 -0.020 0.000 1.291 108 A HN 0.543 nan 8.150 nan 0.000 0.410 109 V N -2.339 117.490 119.914 -0.140 0.000 2.960 109 V HA 0.813 4.933 4.120 -0.000 0.000 0.315 109 V C -3.045 172.874 176.094 -0.291 0.000 1.087 109 V CA -2.886 59.219 62.300 -0.325 0.000 0.982 109 V CB 1.424 33.063 31.823 -0.306 0.000 1.039 109 V HN 0.619 nan 8.190 nan 0.000 0.437 110 P HA 0.183 nan 4.420 nan 0.000 0.265 110 P C 0.007 177.225 177.300 -0.137 0.000 1.193 110 P CA 0.460 63.418 63.100 -0.237 0.000 0.765 110 P CB 0.396 31.968 31.700 -0.212 0.000 0.823 111 S N 5.120 120.738 115.700 -0.137 0.000 2.573 111 S HA 0.073 4.543 4.470 -0.000 0.000 0.277 111 S C -1.110 173.417 174.600 -0.123 0.000 1.346 111 S CA -0.563 57.583 58.200 -0.089 0.000 1.034 111 S CB -0.182 63.010 63.200 -0.013 0.000 0.879 111 S HN 0.457 nan 8.310 nan 0.000 0.528 112 P HA -0.089 nan 4.420 nan 0.000 0.233 112 P C 0.963 178.282 177.300 0.031 0.000 1.167 112 P CA 0.864 63.980 63.100 0.028 0.000 0.770 112 P CB -0.238 31.502 31.700 0.067 0.000 0.837 113 H N -0.709 118.375 119.070 0.023 0.000 2.559 113 H HA 0.132 4.688 4.556 -0.000 0.000 0.273 113 H C 1.361 176.699 175.328 0.017 0.000 1.000 113 H CA 0.353 56.411 56.048 0.017 0.000 1.195 113 H CB -0.763 29.006 29.762 0.011 0.000 1.368 113 H HN 0.180 nan 8.280 nan 0.000 0.592 114 L N 0.290 121.301 121.223 -0.353 0.000 2.463 114 L HA 0.172 4.512 4.340 -0.000 0.000 0.219 114 L C 0.653 177.481 176.870 -0.069 0.000 1.088 114 L CA 0.555 55.266 54.840 -0.215 0.000 0.849 114 L CB 0.612 42.509 42.059 -0.270 0.000 1.012 114 L HN 0.264 nan 8.230 nan 0.000 0.468 115 T N -1.610 112.924 114.554 -0.033 0.000 2.927 115 T HA 0.226 4.576 4.350 -0.000 0.000 0.350 115 T C -0.092 174.614 174.700 0.010 0.000 1.746 115 T CA -0.631 61.474 62.100 0.008 0.000 1.081 115 T CB 1.198 70.105 68.868 0.065 0.000 1.551 115 T HN 0.040 nan 8.240 nan 0.000 0.489 116 R N 1.042 121.531 120.500 -0.018 0.000 2.276 116 R HA 0.192 4.532 4.340 -0.000 0.000 0.196 116 R C 2.340 178.583 176.300 -0.095 0.000 0.961 116 R CA 0.239 56.318 56.100 -0.035 0.000 1.024 116 R CB -0.006 30.272 30.300 -0.035 0.000 0.940 116 R HN 0.524 nan 8.270 nan 0.000 0.480 117 R N 0.506 120.895 120.500 -0.186 0.000 2.120 117 R HA -0.151 4.189 4.340 -0.000 0.000 0.234 117 R C 0.499 176.445 176.300 -0.590 0.000 1.123 117 R CA 1.532 57.363 56.100 -0.448 0.000 0.975 117 R CB 0.063 29.941 30.300 -0.704 0.000 0.866 117 R HN 0.241 nan 8.270 nan 0.000 0.446 118 Y N -0.221 120.043 120.300 -0.060 0.000 2.555 118 Y HA 0.268 4.817 4.550 -0.000 0.000 0.259 118 Y C 1.277 177.107 175.900 -0.116 0.000 1.179 118 Y CA -0.460 57.593 58.100 -0.079 0.000 1.230 118 Y CB 0.395 38.808 38.460 -0.078 0.000 1.146 118 Y HN 0.090 nan 8.280 nan 0.000 0.526 119 E N 1.115 121.305 120.200 -0.016 0.000 2.130 119 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 119 E C 1.438 177.984 176.600 -0.089 0.000 0.998 119 E CA 1.353 57.731 56.400 -0.037 0.000 0.806 119 E CB 0.057 29.753 29.700 -0.007 0.000 0.738 119 E HN 0.481 nan 8.360 nan 0.000 0.459 120 K N 0.048 120.413 120.400 -0.060 0.000 2.418 120 K HA 0.027 4.347 4.320 -0.000 0.000 0.195 120 K C 0.121 176.673 176.600 -0.080 0.000 1.035 120 K CA 0.159 56.436 56.287 -0.015 0.000 1.003 120 K CB 0.467 32.971 32.500 0.006 0.000 0.793 120 K HN 0.072 nan 8.250 nan 0.000 0.494 121 I N 1.904 122.370 120.570 -0.174 0.000 2.322 121 I HA 0.031 4.201 4.170 -0.000 0.000 0.292 121 I C 0.870 176.795 176.117 -0.320 0.000 1.060 121 I CA 0.313 61.532 61.300 -0.136 0.000 1.309 121 I CB 0.299 38.295 38.000 -0.006 0.000 1.415 121 I HN 0.163 nan 8.210 nan 0.000 0.492 122 H N 2.786 121.871 119.070 0.025 0.000 3.205 122 H HA 0.247 4.803 4.556 -0.000 0.000 0.252 122 H C -0.272 175.078 175.328 0.035 0.000 1.015 122 H CA 0.049 56.115 56.048 0.031 0.000 1.192 122 H CB 1.702 31.477 29.762 0.022 0.000 1.474 122 H HN 0.544 nan 8.280 nan 0.000 0.484 123 D N -0.696 119.768 120.400 0.106 0.000 2.581 123 D HA 0.082 4.722 4.640 -0.000 0.000 0.232 123 D C 0.936 177.224 176.300 -0.020 0.000 1.143 123 D CA -0.750 53.286 54.000 0.060 0.000 0.881 123 D CB 1.477 42.266 40.800 -0.018 0.000 1.500 123 D HN 0.008 nan 8.370 nan 0.000 0.458 124 Y N 0.411 120.691 120.300 -0.033 0.000 2.256 124 Y HA -0.122 4.428 4.550 -0.000 0.000 0.288 124 Y C 1.893 177.672 175.900 -0.202 0.000 1.155 124 Y CA 1.796 59.810 58.100 -0.143 0.000 1.203 124 Y CB -1.364 36.965 38.460 -0.219 0.000 0.980 124 Y HN 0.331 nan 8.280 nan 0.000 0.530 125 T N -3.069 110.869 114.554 -1.027 0.000 3.051 125 T HA -0.134 4.216 4.350 -0.000 0.000 0.269 125 T C 1.119 175.633 174.700 -0.310 0.000 1.127 125 T CA 1.152 62.834 62.100 -0.696 0.000 1.107 125 T CB -0.472 68.005 68.868 -0.651 0.000 0.898 125 T HN 0.407 nan 8.240 nan 0.000 0.517 126 D N 0.612 120.888 120.400 -0.206 0.000 2.317 126 D HA 0.098 4.738 4.640 -0.000 0.000 0.211 126 D C 0.828 177.085 176.300 -0.071 0.000 0.966 126 D CA 0.460 54.402 54.000 -0.097 0.000 0.876 126 D CB -0.076 40.700 40.800 -0.040 0.000 0.927 126 D HN 0.377 nan 8.370 nan 0.000 0.519 127 M N 1.297 120.848 119.600 -0.081 0.000 2.240 127 M HA 0.216 4.696 4.480 -0.000 0.000 0.333 127 M C -2.095 174.172 176.300 -0.056 0.000 1.110 127 M CA -1.989 53.285 55.300 -0.044 0.000 1.173 127 M CB -0.346 32.234 32.600 -0.033 0.000 1.458 127 M HN -0.265 nan 8.290 nan 0.000 0.458 128 P HA 0.114 nan 4.420 nan 0.000 0.271 128 P C 0.388 177.673 177.300 -0.025 0.000 1.218 128 P CA -0.049 63.037 63.100 -0.024 0.000 0.780 128 P CB 0.582 32.279 31.700 -0.006 0.000 0.901 129 E N 1.855 122.041 120.200 -0.024 0.000 2.058 129 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 129 E C 1.651 178.262 176.600 0.019 0.000 0.997 129 E CA 1.441 57.833 56.400 -0.013 0.000 0.801 129 E CB -0.768 28.930 29.700 -0.004 0.000 0.746 129 E HN 0.423 nan 8.360 nan 0.000 0.450 130 I N 0.089 120.672 120.570 0.021 0.000 2.208 130 I HA -0.330 3.840 4.170 -0.000 0.000 0.245 130 I C 2.182 178.331 176.117 0.054 0.000 1.097 130 I CA 1.683 63.003 61.300 0.034 0.000 1.363 130 I CB -0.441 37.571 38.000 0.020 0.000 1.051 130 I HN 0.192 nan 8.210 nan 0.000 0.413 131 T N 1.183 115.765 114.554 0.047 0.000 2.708 131 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 131 T C 1.934 176.700 174.700 0.109 0.000 1.037 131 T CA 1.207 63.348 62.100 0.068 0.000 1.146 131 T CB -0.319 68.581 68.868 0.054 0.000 0.865 131 T HN 0.239 nan 8.240 nan 0.000 0.435 132 L N 0.369 121.634 121.223 0.070 0.000 2.046 132 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 132 L C 2.642 179.695 176.870 0.305 0.000 1.077 132 L CA 1.440 56.341 54.840 0.101 0.000 0.747 132 L CB -0.460 41.493 42.059 -0.176 0.000 0.896 132 L HN 0.214 nan 8.230 nan 0.000 0.432 133 K N -0.380 120.149 120.400 0.215 0.000 2.097 133 K HA -0.178 4.142 4.320 -0.000 0.000 0.205 133 K C 2.193 178.946 176.600 0.255 0.000 1.050 133 K CA 1.156 57.589 56.287 0.243 0.000 0.938 133 K CB -0.079 32.514 32.500 0.155 0.000 0.718 133 K HN 0.348 nan 8.250 nan 0.000 0.442 134 Q N 0.522 120.439 119.800 0.194 0.000 2.050 134 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 134 Q C 2.138 178.295 176.000 0.261 0.000 0.980 134 Q CA 1.454 57.368 55.803 0.184 0.000 0.840 134 Q CB -0.161 28.643 28.738 0.110 0.000 0.898 134 Q HN 0.310 nan 8.270 nan 0.000 0.424 135 I N 0.558 121.307 120.570 0.298 0.000 2.179 135 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 135 I C 2.455 178.844 176.117 0.453 0.000 1.088 135 I CA 1.033 62.562 61.300 0.382 0.000 1.357 135 I CB -0.453 37.828 38.000 0.468 0.000 1.051 135 I HN 0.170 nan 8.210 nan 0.000 0.409 136 A N 0.021 123.094 122.820 0.420 0.000 1.865 136 A HA -0.319 4.001 4.320 -0.000 0.000 0.217 136 A C 2.372 180.104 177.584 0.247 0.000 1.191 136 A CA 2.028 54.235 52.037 0.283 0.000 0.623 136 A CB -1.214 17.966 19.000 0.300 0.000 0.826 136 A HN 0.535 nan 8.150 nan 0.000 0.444 137 H N -1.832 117.361 119.070 0.205 0.000 2.319 137 H HA -0.202 4.354 4.556 -0.000 0.000 0.299 137 H C 2.010 177.438 175.328 0.168 0.000 1.092 137 H CA 2.297 58.476 56.048 0.219 0.000 1.302 137 H CB -0.394 29.494 29.762 0.209 0.000 1.373 137 H HN 0.506 nan 8.280 nan 0.000 0.497 138 F N 0.642 120.610 119.950 0.031 0.000 2.069 138 F HA -0.241 4.286 4.527 0.000 0.000 0.298 138 F C 2.044 177.588 175.800 -0.426 0.000 1.113 138 F CA 1.682 59.512 58.000 -0.283 0.000 1.214 138 F CB -0.767 37.897 39.000 -0.559 0.000 0.978 138 F HN 0.032 nan 8.300 nan 0.000 0.474 139 F N 0.539 120.413 119.950 -0.127 0.000 2.456 139 F HA -0.022 4.505 4.527 -0.000 0.000 0.298 139 F C 2.446 178.166 175.800 -0.134 0.000 1.104 139 F CA 1.279 59.165 58.000 -0.189 0.000 1.435 139 F CB -0.773 38.193 39.000 -0.058 0.000 1.078 139 F HN 0.105 nan 8.300 nan 0.000 0.546 140 E N -0.860 119.279 120.200 -0.101 0.000 2.107 140 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 140 E C 1.580 177.865 176.600 -0.525 0.000 0.982 140 E CA 1.205 57.405 56.400 -0.334 0.000 0.809 140 E CB 0.033 29.428 29.700 -0.509 0.000 0.756 140 E HN 0.424 nan 8.360 nan 0.000 0.459 141 H N -1.775 117.154 119.070 -0.234 0.000 2.885 141 H HA 0.005 4.561 4.556 -0.000 0.000 0.260 141 H C 1.440 176.628 175.328 -0.233 0.000 0.985 141 H CA 0.548 56.445 56.048 -0.253 0.000 1.210 141 H CB 0.018 29.548 29.762 -0.387 0.000 1.466 141 H HN 0.393 nan 8.280 nan 0.000 0.493 142 Y N 1.745 121.736 120.300 -0.515 0.000 2.403 142 Y HA -0.012 4.538 4.550 -0.000 0.000 0.291 142 Y C 1.264 176.963 175.900 -0.335 0.000 1.143 142 Y CA 0.719 58.463 58.100 -0.593 0.000 1.257 142 Y CB -0.061 37.655 38.460 -1.239 0.000 0.984 142 Y HN -0.140 nan 8.280 nan 0.000 0.550 143 K N 0.463 120.538 120.400 -0.541 0.000 2.410 143 K HA 0.010 4.330 4.320 -0.000 0.000 0.200 143 K C 0.493 176.972 176.600 -0.201 0.000 1.023 143 K CA 0.225 56.239 56.287 -0.455 0.000 1.149 143 K CB 0.166 32.362 32.500 -0.508 0.000 0.859 143 K HN 0.262 nan 8.250 nan 0.000 0.514 144 D N 1.141 121.471 120.400 -0.117 0.000 2.218 144 D HA -0.117 4.523 4.640 -0.000 0.000 0.204 144 D C 1.259 177.547 176.300 -0.021 0.000 0.976 144 D CA 1.054 55.036 54.000 -0.030 0.000 0.853 144 D CB 0.210 41.029 40.800 0.032 0.000 0.939 144 D HN 0.228 nan 8.370 nan 0.000 0.481 145 L N 0.486 121.692 121.223 -0.029 0.000 2.592 145 L HA 0.093 4.433 4.340 -0.000 0.000 0.227 145 L C 0.417 177.282 176.870 -0.008 0.000 1.127 145 L CA 0.082 54.920 54.840 -0.003 0.000 0.884 145 L CB 0.159 42.235 42.059 0.028 0.000 1.065 145 L HN -0.209 nan 8.230 nan 0.000 0.457 146 E N 1.645 121.823 120.200 -0.037 0.000 2.289 146 E HA 0.244 4.594 4.350 -0.000 0.000 0.278 146 E C -2.188 174.396 176.600 -0.026 0.000 1.032 146 E CA -2.196 54.181 56.400 -0.038 0.000 0.854 146 E CB 0.610 30.263 29.700 -0.078 0.000 1.046 146 E HN -0.091 nan 8.360 nan 0.000 0.409 147 P HA 0.039 nan 4.420 nan 0.000 0.263 147 P C 0.762 178.067 177.300 0.008 0.000 1.195 147 P CA 0.564 63.663 63.100 -0.003 0.000 0.762 147 P CB 0.427 32.123 31.700 -0.007 0.000 0.799 148 G N 1.793 110.616 108.800 0.037 0.000 2.189 148 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.267 148 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.267 148 G C 0.110 175.077 174.900 0.112 0.000 0.975 148 G CA 0.047 45.197 45.100 0.084 0.000 0.644 148 G HN 0.489 nan 8.290 nan 0.000 0.537 149 K N 1.220 121.640 120.400 0.033 0.000 2.276 149 K HA 0.550 4.870 4.320 -0.000 0.000 0.285 149 K C 0.437 177.051 176.600 0.023 0.000 1.062 149 K CA -0.606 55.643 56.287 -0.064 0.000 0.918 149 K CB 0.263 32.686 32.500 -0.128 0.000 1.055 149 K HN 0.503 nan 8.250 nan 0.000 0.477 150 W N 1.597 122.858 121.300 -0.066 0.000 2.864 150 W HA 0.754 5.414 4.660 0.000 0.000 0.343 150 W C -1.370 175.102 176.519 -0.078 0.000 1.109 150 W CA -1.157 56.146 57.345 -0.071 0.000 1.192 150 W CB 0.467 29.895 29.460 -0.054 0.000 1.426 150 W HN 0.024 nan 8.180 nan 0.000 0.529 151 V N 2.310 122.298 119.914 0.123 0.000 2.686 151 V HA 0.383 4.503 4.120 -0.000 0.000 0.306 151 V C -0.499 175.679 176.094 0.141 0.000 1.065 151 V CA -1.043 61.258 62.300 0.002 0.000 0.894 151 V CB 2.030 33.795 31.823 -0.097 0.000 1.004 151 V HN 0.514 nan 8.190 nan 0.000 0.424 152 K N 4.414 124.917 120.400 0.172 0.000 2.292 152 K HA 0.613 4.933 4.320 -0.000 0.000 0.257 152 K C -1.122 175.479 176.600 0.002 0.000 0.940 152 K CA -0.794 55.561 56.287 0.112 0.000 0.811 152 K CB 2.004 34.618 32.500 0.190 0.000 1.120 152 K HN 0.408 nan 8.250 nan 0.000 0.428 153 I N 2.992 123.535 120.570 -0.045 0.000 2.371 153 I HA 0.163 4.333 4.170 -0.000 0.000 0.290 153 I C 1.072 177.123 176.117 -0.109 0.000 1.028 153 I CA 0.155 61.385 61.300 -0.116 0.000 1.345 153 I CB 0.464 38.393 38.000 -0.118 0.000 1.407 153 I HN 0.761 nan 8.210 nan 0.000 0.501 154 G N 5.752 114.453 108.800 -0.165 0.000 2.641 154 G HA2 0.249 4.209 3.960 -0.000 0.000 0.239 154 G HA3 0.249 4.209 3.960 -0.000 0.000 0.239 154 G C -0.487 174.311 174.900 -0.170 0.000 1.402 154 G CA -0.457 44.564 45.100 -0.132 0.000 1.046 154 G HN 0.517 nan 8.290 nan 0.000 0.565 155 D N 0.166 120.491 120.400 -0.126 0.000 2.312 155 D HA 0.148 4.788 4.640 -0.000 0.000 0.252 155 D C -0.306 175.899 176.300 -0.158 0.000 1.150 155 D CA 0.091 54.051 54.000 -0.066 0.000 0.870 155 D CB 0.939 41.727 40.800 -0.020 0.000 1.153 155 D HN 0.188 nan 8.370 nan 0.000 0.457 156 W N 1.271 122.412 121.300 -0.265 0.000 2.231 156 W HA 0.253 4.913 4.660 -0.000 0.000 0.341 156 W C 1.347 177.583 176.519 -0.473 0.000 1.298 156 W CA -0.077 56.979 57.345 -0.481 0.000 1.266 156 W CB 0.425 29.318 29.460 -0.945 0.000 1.172 156 W HN 0.262 nan 8.180 nan 0.000 0.568 157 G N 2.409 111.061 108.800 -0.246 0.000 2.377 157 G HA2 0.353 4.313 3.960 -0.000 0.000 0.299 157 G HA3 0.353 4.313 3.960 -0.000 0.000 0.299 157 G C -0.539 174.404 174.900 0.070 0.000 1.150 157 G CA -0.750 44.199 45.100 -0.253 0.000 0.847 157 G HN 0.508 nan 8.290 nan 0.000 0.501 158 D N -0.210 120.337 120.400 0.246 0.000 2.447 158 D HA 0.049 4.689 4.640 -0.000 0.000 0.265 158 D C 1.497 177.989 176.300 0.320 0.000 1.250 158 D CA -0.284 53.949 54.000 0.388 0.000 1.046 158 D CB 0.498 41.490 40.800 0.321 0.000 1.095 158 D HN 0.560 nan 8.370 nan 0.000 0.555 159 E N -0.555 119.802 120.200 0.262 0.000 2.153 159 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 159 E C 0.855 177.559 176.600 0.173 0.000 0.988 159 E CA 1.159 57.680 56.400 0.202 0.000 0.811 159 E CB -0.252 29.547 29.700 0.166 0.000 0.746 159 E HN 0.379 nan 8.360 nan 0.000 0.466 160 D N 0.285 120.788 120.400 0.171 0.000 2.123 160 D HA -0.149 4.491 4.640 -0.000 0.000 0.200 160 D C 1.757 178.149 176.300 0.153 0.000 0.976 160 D CA 0.961 55.044 54.000 0.139 0.000 0.831 160 D CB -0.392 40.482 40.800 0.123 0.000 0.974 160 D HN 0.243 nan 8.370 nan 0.000 0.469 161 Y N 2.174 122.532 120.300 0.097 0.000 2.114 161 Y HA -0.274 4.276 4.550 -0.000 0.000 0.282 161 Y C 2.359 178.328 175.900 0.114 0.000 1.165 161 Y CA 1.943 60.100 58.100 0.095 0.000 1.148 161 Y CB -0.405 38.097 38.460 0.069 0.000 0.972 161 Y HN -0.052 nan 8.280 nan 0.000 0.504 162 A N 0.609 123.536 122.820 0.178 0.000 1.892 162 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 162 A C 2.334 179.970 177.584 0.088 0.000 1.188 162 A CA 2.272 54.375 52.037 0.110 0.000 0.631 162 A CB -0.779 18.311 19.000 0.148 0.000 0.822 162 A HN 0.569 nan 8.150 nan 0.000 0.447 163 R N -0.781 119.764 120.500 0.075 0.000 2.075 163 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 163 R C 2.449 178.760 176.300 0.019 0.000 1.126 163 R CA 1.527 57.660 56.100 0.056 0.000 0.963 163 R CB -0.276 30.059 30.300 0.057 0.000 0.858 163 R HN 0.634 nan 8.270 nan 0.000 0.435 164 K N 0.394 120.783 120.400 -0.018 0.000 2.002 164 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 164 K C 1.955 178.505 176.600 -0.084 0.000 1.048 164 K CA 1.497 57.748 56.287 -0.059 0.000 0.930 164 K CB -0.257 32.194 32.500 -0.081 0.000 0.714 164 K HN 0.045 nan 8.250 nan 0.000 0.438 165 F N 1.786 121.534 119.950 -0.337 0.000 2.120 165 F HA -0.228 4.299 4.527 -0.000 0.000 0.300 165 F C 1.852 177.569 175.800 -0.137 0.000 1.095 165 F CA 1.609 59.434 58.000 -0.292 0.000 1.249 165 F CB -0.080 38.683 39.000 -0.396 0.000 0.995 165 F HN 0.015 nan 8.300 nan 0.000 0.480 166 I N -1.027 119.568 120.570 0.042 0.000 2.202 166 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 166 I C 2.263 178.333 176.117 -0.079 0.000 1.091 166 I CA 0.954 62.242 61.300 -0.020 0.000 1.368 166 I CB -0.605 37.431 38.000 0.060 0.000 1.058 166 I HN -0.055 nan 8.210 nan 0.000 0.410 167 V N 0.773 120.653 119.914 -0.056 0.000 2.332 167 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 167 V C 2.358 178.397 176.094 -0.091 0.000 1.055 167 V CA 1.935 64.202 62.300 -0.055 0.000 1.038 167 V CB -0.657 31.146 31.823 -0.033 0.000 0.651 167 V HN 0.435 nan 8.190 nan 0.000 0.450 168 E N 0.174 120.292 120.200 -0.137 0.000 2.097 168 E HA -0.244 4.106 4.350 -0.000 0.000 0.196 168 E C 2.252 178.737 176.600 -0.193 0.000 1.000 168 E CA 1.512 57.812 56.400 -0.167 0.000 0.804 168 E CB -0.335 29.238 29.700 -0.212 0.000 0.740 168 E HN 0.627 nan 8.360 nan 0.000 0.454 169 A N 0.593 123.255 122.820 -0.263 0.000 2.016 169 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 169 A C 2.085 179.601 177.584 -0.114 0.000 1.162 169 A CA 0.619 52.519 52.037 -0.229 0.000 0.662 169 A CB -0.323 18.498 19.000 -0.299 0.000 0.812 169 A HN 0.124 nan 8.150 nan 0.000 0.450 170 I N -0.384 120.135 120.570 -0.085 0.000 2.202 170 I HA -0.178 3.992 4.170 -0.000 0.000 0.242 170 I C 2.366 178.461 176.117 -0.036 0.000 1.091 170 I CA 1.131 62.410 61.300 -0.037 0.000 1.368 170 I CB -0.289 37.698 38.000 -0.022 0.000 1.058 170 I HN 0.258 nan 8.210 nan 0.000 0.410 171 E N 0.621 120.790 120.200 -0.051 0.000 2.072 171 E HA -0.191 4.159 4.350 -0.000 0.000 0.190 171 E C 2.153 178.728 176.600 -0.043 0.000 0.982 171 E CA 0.786 57.161 56.400 -0.041 0.000 0.803 171 E CB -0.375 29.300 29.700 -0.042 0.000 0.755 171 E HN 0.378 nan 8.360 nan 0.000 0.453 172 R N 0.656 121.119 120.500 -0.061 0.000 2.127 172 R HA -0.111 4.229 4.340 -0.000 0.000 0.238 172 R C 2.023 178.301 176.300 -0.037 0.000 1.134 172 R CA 1.349 57.416 56.100 -0.056 0.000 0.975 172 R CB -0.089 30.162 30.300 -0.082 0.000 0.865 172 R HN 0.123 nan 8.270 nan 0.000 0.447 173 A N 0.205 123.007 122.820 -0.029 0.000 2.067 173 A HA 0.069 4.389 4.320 -0.000 0.000 0.217 173 A C 1.337 178.920 177.584 -0.003 0.000 1.156 173 A CA 1.374 53.407 52.037 -0.006 0.000 0.683 173 A CB -0.342 18.670 19.000 0.020 0.000 0.808 173 A HN 0.419 nan 8.150 nan 0.000 0.455 174 K N 0.000 120.393 120.400 -0.011 0.000 2.780 174 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 174 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 174 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 174 K HN 0.000 nan 8.250 nan 0.000 0.543