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_B DATA FIRST_RESID 1 DATA SEQUENCE MNIDAISIGS NPPEDVNVII EVPVGGQPIK YEMDKKAGAL IVDRFLYTPM DATA SEQUENCE TYPGNYGFVP HTLSEDGDPI DVLVCNTRPL IPGCVINVRP IGVLVMEDNS DATA SEQUENCE GKDEKIIAVP SPHLTRRYEK IHDYTDMPEI TLKQIAHFFE HYKDLEPGKW DATA SEQUENCE VKIGDWGDED YARKFIVEAI ERAK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 N N 1.584 120.301 118.700 0.028 0.000 2.589 2 N HA 0.465 5.205 4.740 0.001 0.000 0.232 2 N C -0.033 175.511 175.510 0.057 0.000 1.015 2 N CA -0.458 52.616 53.050 0.040 0.000 0.931 2 N CB 0.387 38.893 38.487 0.032 0.000 1.150 2 N HN 0.878 nan 8.380 nan 0.000 0.512 3 I N 1.160 121.774 120.570 0.073 0.000 2.361 3 I HA -0.223 3.947 4.170 0.001 0.000 0.251 3 I C 1.001 177.242 176.117 0.208 0.000 1.133 3 I CA 0.807 62.162 61.300 0.090 0.000 1.413 3 I CB 0.034 38.077 38.000 0.071 0.000 1.073 3 I HN 0.448 nan 8.210 nan 0.000 0.424 4 D N 1.047 121.563 120.400 0.194 0.000 2.221 4 D HA -0.133 4.507 4.640 0.001 0.000 0.204 4 D C 1.967 178.326 176.300 0.097 0.000 0.982 4 D CA 1.203 55.307 54.000 0.173 0.000 0.857 4 D CB 0.052 40.898 40.800 0.076 0.000 0.934 4 D HN 0.335 nan 8.370 nan 0.000 0.475 5 A N -0.426 122.445 122.820 0.084 0.000 2.251 5 A HA 0.180 4.501 4.320 0.001 0.000 0.209 5 A C 0.764 178.385 177.584 0.061 0.000 1.187 5 A CA -0.112 51.954 52.037 0.048 0.000 0.823 5 A CB -0.091 18.927 19.000 0.029 0.000 0.846 5 A HN 0.137 nan 8.150 nan 0.000 0.486 6 I N 1.894 122.535 120.570 0.119 0.000 2.312 6 I HA 0.167 4.337 4.170 0.001 0.000 0.290 6 I C 0.535 176.759 176.117 0.180 0.000 1.008 6 I CA -0.417 60.943 61.300 0.100 0.000 1.226 6 I CB 1.614 39.638 38.000 0.039 0.000 1.371 6 I HN 0.266 nan 8.210 nan 0.000 0.468 7 S N 5.748 121.504 115.700 0.094 0.000 2.603 7 S HA 0.379 4.849 4.470 0.001 0.000 0.268 7 S C 1.220 175.892 174.600 0.120 0.000 1.317 7 S CA -0.700 57.556 58.200 0.094 0.000 1.012 7 S CB 1.320 64.537 63.200 0.029 0.000 0.926 7 S HN 0.564 nan 8.310 nan 0.000 0.539 8 I N 1.548 122.203 120.570 0.141 0.000 2.335 8 I HA 0.070 4.240 4.170 0.001 0.000 0.251 8 I C 1.514 177.656 176.117 0.042 0.000 1.129 8 I CA 1.440 62.800 61.300 0.100 0.000 1.402 8 I CB -0.920 37.133 38.000 0.087 0.000 1.069 8 I HN 0.985 nan 8.210 nan 0.000 0.424 9 G N -1.581 107.239 108.800 0.033 0.000 2.337 9 G HA2 0.092 4.052 3.960 0.001 0.000 0.298 9 G HA3 0.092 4.052 3.960 0.001 0.000 0.298 9 G C -0.005 174.903 174.900 0.014 0.000 1.335 9 G CA -0.026 45.087 45.100 0.022 0.000 0.875 9 G HN -0.121 nan 8.290 nan 0.000 0.579 10 S N -0.162 115.543 115.700 0.009 0.000 2.336 10 S HA 0.084 4.555 4.470 0.001 0.000 0.216 10 S C 0.884 175.484 174.600 0.000 0.000 1.032 10 S CA 0.890 59.087 58.200 -0.005 0.000 0.973 10 S CB -0.081 63.107 63.200 -0.021 0.000 0.888 10 S HN 0.514 nan 8.310 nan 0.000 0.455 11 N N 1.705 120.411 118.700 0.009 0.000 2.765 11 N HA 0.305 5.045 4.740 0.001 0.000 0.277 11 N C -3.179 172.343 175.510 0.020 0.000 1.750 11 N CA -0.994 52.063 53.050 0.012 0.000 0.827 11 N CB 1.449 39.942 38.487 0.011 0.000 1.200 11 N HN 0.212 nan 8.380 nan 0.000 0.494 12 P HA 0.151 nan 4.420 nan 0.000 0.269 12 P C -1.769 175.545 177.300 0.023 0.000 1.209 12 P CA -0.744 62.371 63.100 0.025 0.000 0.776 12 P CB 0.502 32.216 31.700 0.023 0.000 0.876 13 P HA 0.077 nan 4.420 nan 0.000 0.257 13 P C 0.578 177.909 177.300 0.051 0.000 1.325 13 P CA 0.401 63.525 63.100 0.042 0.000 0.850 13 P CB 0.354 32.082 31.700 0.046 0.000 1.324 14 E N 1.144 121.373 120.200 0.049 0.000 2.150 14 E HA -0.051 4.300 4.350 0.001 0.000 0.193 14 E C 0.791 177.428 176.600 0.062 0.000 0.985 14 E CA 1.112 57.548 56.400 0.060 0.000 0.814 14 E CB -0.098 29.636 29.700 0.057 0.000 0.752 14 E HN 0.605 nan 8.360 nan 0.000 0.466 15 D N -0.573 119.859 120.400 0.053 0.000 2.732 15 D HA 0.351 4.991 4.640 0.001 0.000 0.229 15 D C -0.193 176.130 176.300 0.038 0.000 1.152 15 D CA -0.887 53.145 54.000 0.052 0.000 0.854 15 D CB 2.484 43.326 40.800 0.069 0.000 1.590 15 D HN -0.141 nan 8.370 nan 0.000 0.468 16 V N -1.263 118.667 119.914 0.027 0.000 3.007 16 V HA 0.596 4.716 4.120 0.001 0.000 0.311 16 V C -0.844 175.243 176.094 -0.012 0.000 1.120 16 V CA -1.048 61.259 62.300 0.011 0.000 0.980 16 V CB 1.858 33.686 31.823 0.009 0.000 1.033 16 V HN 0.538 nan 8.190 nan 0.000 0.429 17 N N 1.477 120.160 118.700 -0.029 0.000 2.434 17 N HA 0.596 5.336 4.740 0.001 0.000 0.272 17 N C -0.755 174.671 175.510 -0.140 0.000 1.040 17 N CA -0.149 52.860 53.050 -0.068 0.000 0.956 17 N CB 1.869 40.322 38.487 -0.056 0.000 1.108 17 N HN 0.678 nan 8.380 nan 0.000 0.481 18 V N 3.656 123.466 119.914 -0.173 0.000 2.459 18 V HA 0.427 4.548 4.120 0.001 0.000 0.295 18 V C 0.480 176.370 176.094 -0.340 0.000 1.029 18 V CA -0.763 61.379 62.300 -0.263 0.000 0.874 18 V CB 1.467 33.173 31.823 -0.193 0.000 0.985 18 V HN 0.470 nan 8.190 nan 0.000 0.438 19 I N 5.669 125.885 120.570 -0.590 0.000 2.312 19 I HA 0.274 4.444 4.170 0.001 0.000 0.291 19 I C -0.100 175.777 176.117 -0.401 0.000 1.031 19 I CA -0.309 60.656 61.300 -0.558 0.000 1.293 19 I CB 0.854 38.344 38.000 -0.850 0.000 1.403 19 I HN 0.351 nan 8.210 nan 0.000 0.484 20 I N 6.877 127.314 120.570 -0.223 0.000 2.556 20 I HA 0.053 4.224 4.170 0.001 0.000 0.284 20 I C 1.154 177.217 176.117 -0.089 0.000 1.114 20 I CA 0.577 61.789 61.300 -0.146 0.000 1.418 20 I CB 0.746 38.673 38.000 -0.122 0.000 1.394 20 I HN 0.735 nan 8.210 nan 0.000 0.552 21 E N 3.939 124.112 120.200 -0.045 0.000 2.206 21 E HA 0.172 4.522 4.350 0.001 0.000 0.195 21 E C -0.513 176.023 176.600 -0.106 0.000 0.935 21 E CA 0.494 56.889 56.400 -0.008 0.000 0.875 21 E CB 0.838 30.620 29.700 0.137 0.000 0.841 21 E HN 0.410 nan 8.360 nan 0.000 0.477 22 V N 2.785 122.631 119.914 -0.112 0.000 2.808 22 V HA 0.293 4.413 4.120 0.001 0.000 0.308 22 V C -2.598 173.364 176.094 -0.220 0.000 1.099 22 V CA -1.977 60.185 62.300 -0.231 0.000 0.920 22 V CB 2.170 33.697 31.823 -0.493 0.000 1.014 22 V HN 0.017 nan 8.190 nan 0.000 0.425 23 P HA 0.219 nan 4.420 nan 0.000 0.277 23 P C -0.091 177.154 177.300 -0.092 0.000 1.240 23 P CA -0.113 62.923 63.100 -0.107 0.000 0.798 23 P CB 1.677 33.333 31.700 -0.074 0.000 0.979 24 V N 2.232 122.114 119.914 -0.053 0.000 2.720 24 V HA 0.208 4.328 4.120 0.001 0.000 0.307 24 V C 1.565 177.649 176.094 -0.017 0.000 1.071 24 V CA 2.154 64.436 62.300 -0.030 0.000 1.199 24 V CB -0.615 31.195 31.823 -0.022 0.000 0.900 24 V HN 1.051 nan 8.190 nan 0.000 0.494 25 G N 3.757 112.552 108.800 -0.010 0.000 2.179 25 G HA2 -0.172 3.788 3.960 0.001 0.000 0.260 25 G HA3 -0.172 3.788 3.960 0.001 0.000 0.260 25 G C 0.645 175.570 174.900 0.041 0.000 0.977 25 G CA 0.291 45.396 45.100 0.008 0.000 0.641 25 G HN 1.780 nan 8.290 nan 0.000 0.533 26 G N -0.256 108.581 108.800 0.062 0.000 2.527 26 G HA2 0.493 4.453 3.960 0.001 0.000 0.248 26 G HA3 0.493 4.453 3.960 0.001 0.000 0.248 26 G C 0.330 175.351 174.900 0.201 0.000 1.231 26 G CA -0.045 45.117 45.100 0.104 0.000 0.838 26 G HN 0.572 nan 8.290 nan 0.000 0.570 27 Q N 0.792 120.698 119.800 0.176 0.000 2.432 27 Q HA 0.090 4.431 4.340 0.001 0.000 0.264 27 Q C -1.981 174.186 176.000 0.279 0.000 1.035 27 Q CA -1.005 54.908 55.803 0.183 0.000 0.908 27 Q CB 0.837 29.655 28.738 0.134 0.000 1.280 27 Q HN 0.320 nan 8.270 nan 0.000 0.455 28 P HA 0.203 nan 4.420 nan 0.000 0.231 28 P C -0.839 176.552 177.300 0.151 0.000 1.811 28 P CA 0.473 63.737 63.100 0.274 0.000 1.051 28 P CB -0.236 31.574 31.700 0.183 0.000 1.951 29 I N 2.542 123.209 120.570 0.163 0.000 2.410 29 I HA 0.272 4.442 4.170 0.001 0.000 0.286 29 I C 0.463 176.552 176.117 -0.047 0.000 1.009 29 I CA -0.928 60.291 61.300 -0.136 0.000 1.111 29 I CB 2.120 39.947 38.000 -0.287 0.000 1.262 29 I HN -0.086 nan 8.210 nan 0.000 0.443 30 K N 6.350 126.694 120.400 -0.094 0.000 2.312 30 K HA 0.376 4.696 4.320 0.001 0.000 0.287 30 K C -1.305 175.211 176.600 -0.140 0.000 1.062 30 K CA -0.210 56.105 56.287 0.047 0.000 0.934 30 K CB 0.730 33.283 32.500 0.089 0.000 1.027 30 K HN 0.335 nan 8.250 nan 0.000 0.478 31 Y N 0.996 121.320 120.300 0.040 0.000 2.387 31 Y HA 0.360 4.911 4.550 0.001 0.000 0.336 31 Y C 0.629 176.554 175.900 0.043 0.000 1.067 31 Y CA -0.410 57.694 58.100 0.007 0.000 1.114 31 Y CB 1.878 40.336 38.460 -0.003 0.000 1.208 31 Y HN 0.642 nan 8.280 nan 0.000 0.458 32 E N 3.408 123.699 120.200 0.152 0.000 2.224 32 E HA 0.533 4.883 4.350 0.001 0.000 0.265 32 E C -1.086 175.521 176.600 0.012 0.000 0.878 32 E CA -1.041 55.386 56.400 0.045 0.000 0.759 32 E CB 1.837 31.530 29.700 -0.010 0.000 1.164 32 E HN 0.777 nan 8.360 nan 0.000 0.414 33 M N 2.502 122.066 119.600 -0.059 0.000 2.228 33 M HA 0.189 4.670 4.480 0.001 0.000 0.351 33 M C -0.268 175.969 176.300 -0.104 0.000 1.233 33 M CA -0.171 55.108 55.300 -0.035 0.000 1.129 33 M CB 0.872 33.521 32.600 0.083 0.000 1.604 33 M HN 0.635 nan 8.290 nan 0.000 0.457 34 D N 4.075 124.455 120.400 -0.033 0.000 2.280 34 D HA 0.222 4.862 4.640 0.001 0.000 0.243 34 D C 0.657 176.946 176.300 -0.019 0.000 1.129 34 D CA 0.177 54.155 54.000 -0.036 0.000 0.848 34 D CB 1.610 42.404 40.800 -0.009 0.000 1.107 34 D HN 0.815 nan 8.370 nan 0.000 0.471 35 K N 3.666 124.046 120.400 -0.034 0.000 2.009 35 K HA -0.232 4.089 4.320 0.001 0.000 0.210 35 K C 2.273 178.885 176.600 0.020 0.000 1.049 35 K CA 2.437 58.723 56.287 -0.002 0.000 0.929 35 K CB -1.325 31.170 32.500 -0.009 0.000 0.714 35 K HN 0.599 nan 8.250 nan 0.000 0.440 36 K N 0.239 120.646 120.400 0.012 0.000 2.097 36 K HA 0.382 4.702 4.320 0.001 0.000 0.205 36 K C 2.559 179.171 176.600 0.020 0.000 1.050 36 K CA 1.737 58.035 56.287 0.018 0.000 0.938 36 K CB -0.863 31.644 32.500 0.011 0.000 0.718 36 K HN 0.812 nan 8.250 nan 0.000 0.442 37 A N -0.752 122.079 122.820 0.018 0.000 2.081 37 A HA 0.450 4.770 4.320 0.001 0.000 0.214 37 A C 2.076 179.675 177.584 0.026 0.000 1.158 37 A CA 1.110 53.159 52.037 0.020 0.000 0.724 37 A CB -0.478 18.533 19.000 0.018 0.000 0.826 37 A HN 1.578 nan 8.150 nan 0.000 0.463 38 G N -1.176 107.643 108.800 0.032 0.000 2.305 38 G HA2 0.138 4.099 3.960 0.001 0.000 0.287 38 G HA3 0.138 4.099 3.960 0.001 0.000 0.287 38 G C 0.180 175.104 174.900 0.040 0.000 1.036 38 G CA 0.640 45.766 45.100 0.043 0.000 0.887 38 G HN 1.635 nan 8.290 nan 0.000 0.505 39 A N -0.455 122.388 122.820 0.038 0.000 2.401 39 A HA 0.828 5.148 4.320 0.001 0.000 0.310 39 A C 0.116 177.730 177.584 0.051 0.000 1.075 39 A CA -0.795 51.265 52.037 0.038 0.000 0.746 39 A CB 1.223 20.244 19.000 0.034 0.000 1.277 39 A HN 0.752 nan 8.150 nan 0.000 0.425 40 L N 2.937 124.194 121.223 0.056 0.000 2.410 40 L HA 0.221 4.561 4.340 0.001 0.000 0.273 40 L C -0.490 176.468 176.870 0.148 0.000 1.144 40 L CA -0.241 54.658 54.840 0.099 0.000 0.863 40 L CB 0.306 42.389 42.059 0.039 0.000 1.140 40 L HN 0.455 nan 8.230 nan 0.000 0.463 41 I N 4.019 124.669 120.570 0.133 0.000 2.392 41 I HA 0.217 4.388 4.170 0.001 0.000 0.295 41 I C 0.347 176.504 176.117 0.067 0.000 0.985 41 I CA -0.727 60.627 61.300 0.090 0.000 1.221 41 I CB 1.572 39.592 38.000 0.034 0.000 1.366 41 I HN 0.138 nan 8.210 nan 0.000 0.467 42 V N 5.946 125.836 119.914 -0.039 0.000 2.540 42 V HA -0.041 4.079 4.120 0.001 0.000 0.297 42 V C 0.990 176.966 176.094 -0.197 0.000 1.024 42 V CA 0.431 62.545 62.300 -0.310 0.000 1.105 42 V CB 0.707 32.311 31.823 -0.365 0.000 0.938 42 V HN 0.881 nan 8.190 nan 0.000 0.482 43 D N 3.039 123.300 120.400 -0.231 0.000 2.514 43 D HA 0.164 4.804 4.640 0.001 0.000 0.249 43 D C 0.720 176.957 176.300 -0.106 0.000 1.036 43 D CA -0.022 53.910 54.000 -0.113 0.000 0.911 43 D CB 0.595 41.362 40.800 -0.056 0.000 1.145 43 D HN 0.519 nan 8.370 nan 0.000 0.495 44 R N -0.414 119.973 120.500 -0.189 0.000 2.563 44 R HA 0.314 4.655 4.340 0.001 0.000 0.262 44 R C -2.116 174.049 176.300 -0.224 0.000 1.128 44 R CA -0.486 55.549 56.100 -0.108 0.000 0.969 44 R CB 0.064 30.331 30.300 -0.055 0.000 1.251 44 R HN -0.133 nan 8.270 nan 0.000 0.442 45 F N 4.804 124.685 119.950 -0.115 0.000 2.420 45 F HA 0.465 4.992 4.527 0.001 0.000 0.352 45 F C 0.170 175.795 175.800 -0.292 0.000 1.108 45 F CA -0.422 57.441 58.000 -0.229 0.000 1.162 45 F CB 0.998 39.837 39.000 -0.268 0.000 1.118 45 F HN 0.172 nan 8.300 nan 0.000 0.510 46 L N 3.226 124.326 121.223 -0.206 0.000 2.334 46 L HA 0.350 4.690 4.340 0.001 0.000 0.270 46 L C -0.428 176.206 176.870 -0.393 0.000 1.018 46 L CA -0.658 54.062 54.840 -0.199 0.000 0.811 46 L CB 1.385 43.336 42.059 -0.179 0.000 1.271 46 L HN 0.637 nan 8.230 nan 0.000 0.443 47 Y N -1.354 118.952 120.300 0.009 0.000 2.557 47 Y HA 0.073 4.623 4.550 0.001 0.000 0.247 47 Y C 1.125 177.030 175.900 0.008 0.000 1.164 47 Y CA -0.637 57.475 58.100 0.021 0.000 1.218 47 Y CB 0.532 38.997 38.460 0.008 0.000 1.210 47 Y HN 0.547 nan 8.280 nan 0.000 0.529 48 T N 0.166 114.760 114.554 0.067 0.000 2.926 48 T HA 0.096 4.446 4.350 0.001 0.000 0.307 48 T C -2.241 172.491 174.700 0.054 0.000 1.059 48 T CA -1.551 60.574 62.100 0.042 0.000 1.122 48 T CB 1.050 69.913 68.868 -0.009 0.000 0.972 48 T HN 0.031 nan 8.240 nan 0.000 0.545 49 P HA 0.296 nan 4.420 nan 0.000 0.225 49 P C -0.778 176.567 177.300 0.075 0.000 1.813 49 P CA -0.123 63.016 63.100 0.064 0.000 1.013 49 P CB -0.228 31.505 31.700 0.055 0.000 1.961 50 M N 0.694 120.350 119.600 0.093 0.000 2.691 50 M HA 0.522 5.002 4.480 0.001 0.000 0.293 50 M C -0.024 176.382 176.300 0.177 0.000 1.259 50 M CA -0.482 54.906 55.300 0.146 0.000 0.827 50 M CB 2.949 35.633 32.600 0.140 0.000 1.753 50 M HN -0.044 nan 8.290 nan 0.000 0.465 51 T N -2.078 112.581 114.554 0.175 0.000 2.912 51 T HA 0.543 4.894 4.350 0.001 0.000 0.299 51 T C -1.060 173.478 174.700 -0.269 0.000 1.052 51 T CA -0.711 61.422 62.100 0.055 0.000 0.996 51 T CB 0.912 69.800 68.868 0.034 0.000 1.070 51 T HN 0.424 nan 8.240 nan 0.000 0.465 52 Y N 3.308 123.302 120.300 -0.510 0.000 2.610 52 Y HA 0.237 4.787 4.550 0.001 0.000 0.332 52 Y C -1.078 174.435 175.900 -0.645 0.000 1.201 52 Y CA -1.147 56.326 58.100 -1.045 0.000 1.465 52 Y CB 0.974 39.071 38.460 -0.605 0.000 1.283 52 Y HN 0.524 nan 8.280 nan 0.000 0.563 53 P HA 0.186 nan 4.420 nan 0.000 0.261 53 P C 0.112 177.370 177.300 -0.069 0.000 1.268 53 P CA 0.600 63.562 63.100 -0.230 0.000 0.833 53 P CB 0.841 32.423 31.700 -0.196 0.000 1.231 54 G N -0.421 108.357 108.800 -0.037 0.000 2.608 54 G HA2 0.223 4.183 3.960 0.001 0.000 0.291 54 G HA3 0.223 4.183 3.960 0.001 0.000 0.291 54 G C -1.471 173.452 174.900 0.039 0.000 1.425 54 G CA -0.591 44.525 45.100 0.027 0.000 0.787 54 G HN -0.176 nan 8.290 nan 0.000 0.484 55 N N -0.226 118.487 118.700 0.022 0.000 2.520 55 N HA 0.343 5.083 4.740 0.001 0.000 0.273 55 N C -1.529 174.030 175.510 0.081 0.000 1.155 55 N CA 0.226 53.278 53.050 0.003 0.000 0.967 55 N CB 1.818 40.281 38.487 -0.039 0.000 1.092 55 N HN 0.473 nan 8.380 nan 0.000 0.457 56 Y N 0.366 120.598 120.300 -0.113 0.000 2.391 56 Y HA 0.607 5.157 4.550 0.001 0.000 0.341 56 Y C 0.070 175.951 175.900 -0.030 0.000 0.965 56 Y CA -0.407 57.668 58.100 -0.042 0.000 1.067 56 Y CB 1.273 39.692 38.460 -0.068 0.000 1.199 56 Y HN 0.622 nan 8.280 nan 0.000 0.450 57 G N 3.664 112.139 108.800 -0.542 0.000 2.578 57 G HA2 0.479 4.440 3.960 0.001 0.000 0.302 57 G HA3 0.479 4.440 3.960 0.001 0.000 0.302 57 G C -1.947 172.795 174.900 -0.263 0.000 1.243 57 G CA -0.453 44.446 45.100 -0.336 0.000 0.843 57 G HN 0.829 nan 8.290 nan 0.000 0.486 58 F N -1.196 118.604 119.950 -0.250 0.000 2.613 58 F HA 0.820 5.347 4.527 0.001 0.000 0.314 58 F C -0.889 174.832 175.800 -0.131 0.000 1.075 58 F CA -1.495 56.394 58.000 -0.184 0.000 0.945 58 F CB 1.821 40.734 39.000 -0.146 0.000 1.310 58 F HN 0.365 nan 8.300 nan 0.000 0.467 59 V N 3.448 123.361 119.914 -0.001 0.000 2.383 59 V HA 0.416 4.537 4.120 0.001 0.000 0.275 59 V C -2.039 174.070 176.094 0.024 0.000 1.036 59 V CA -1.795 60.457 62.300 -0.081 0.000 0.889 59 V CB 1.044 32.859 31.823 -0.013 0.000 0.985 59 V HN 0.627 nan 8.190 nan 0.000 0.459 60 P HA 0.177 nan 4.420 nan 0.000 0.274 60 P C -0.237 176.883 177.300 -0.300 0.000 1.237 60 P CA 0.173 63.125 63.100 -0.246 0.000 0.793 60 P CB 0.326 31.696 31.700 -0.550 0.000 0.977 61 H N -2.462 116.658 119.070 0.083 0.000 2.862 61 H HA -0.107 4.450 4.556 0.001 0.000 0.290 61 H C 0.272 175.611 175.328 0.018 0.000 1.211 61 H CA 1.239 57.308 56.048 0.036 0.000 1.140 61 H CB -2.775 26.998 29.762 0.019 0.000 1.341 61 H HN 0.623 nan 8.280 nan 0.000 0.392 62 T N -2.147 112.448 114.554 0.068 0.000 2.916 62 T HA 0.702 5.053 4.350 0.001 0.000 0.292 62 T C -0.263 174.435 174.700 -0.003 0.000 1.055 62 T CA -1.113 61.001 62.100 0.023 0.000 1.009 62 T CB 3.170 72.045 68.868 0.012 0.000 1.118 62 T HN 0.121 nan 8.240 nan 0.000 0.497 63 L N 2.246 123.443 121.223 -0.043 0.000 2.505 63 L HA 0.619 4.960 4.340 0.001 0.000 0.266 63 L C 0.172 176.981 176.870 -0.101 0.000 0.954 63 L CA -0.176 54.631 54.840 -0.055 0.000 0.852 63 L CB 2.246 44.281 42.059 -0.041 0.000 1.282 63 L HN 1.121 nan 8.230 nan 0.000 0.403 64 S N 1.947 117.595 115.700 -0.086 0.000 2.655 64 S HA 0.317 4.787 4.470 0.001 0.000 0.265 64 S C 0.824 175.379 174.600 -0.074 0.000 1.240 64 S CA -0.272 57.865 58.200 -0.103 0.000 0.986 64 S CB 0.820 64.005 63.200 -0.025 0.000 0.985 64 S HN 0.728 nan 8.310 nan 0.000 0.562 65 E N 0.188 120.349 120.200 -0.064 0.000 2.209 65 E HA -0.157 4.193 4.350 0.001 0.000 0.196 65 E C 0.641 177.229 176.600 -0.021 0.000 0.993 65 E CA 1.199 57.577 56.400 -0.037 0.000 0.819 65 E CB -0.119 29.571 29.700 -0.018 0.000 0.745 65 E HN 0.599 nan 8.360 nan 0.000 0.477 66 D N -0.996 119.397 120.400 -0.013 0.000 2.340 66 D HA 0.026 4.666 4.640 0.001 0.000 0.220 66 D C 0.965 177.254 176.300 -0.018 0.000 1.039 66 D CA 0.731 54.725 54.000 -0.011 0.000 0.866 66 D CB 0.809 41.607 40.800 -0.003 0.000 0.913 66 D HN 0.313 nan 8.370 nan 0.000 0.523 67 G N 1.307 110.092 108.800 -0.025 0.000 2.131 67 G HA2 -0.187 3.774 3.960 0.001 0.000 0.223 67 G HA3 -0.187 3.774 3.960 0.001 0.000 0.223 67 G C -0.225 174.652 174.900 -0.037 0.000 0.990 67 G CA -0.199 44.883 45.100 -0.030 0.000 0.671 67 G HN 0.211 nan 8.290 nan 0.000 0.521 68 D N 0.355 120.733 120.400 -0.037 0.000 2.350 68 D HA 0.549 5.189 4.640 0.001 0.000 0.238 68 D C -2.462 173.810 176.300 -0.047 0.000 0.989 68 D CA -1.451 52.516 54.000 -0.055 0.000 0.921 68 D CB 1.681 42.453 40.800 -0.045 0.000 1.297 68 D HN -0.001 nan 8.370 nan 0.000 0.490 69 P HA 0.102 nan 4.420 nan 0.000 0.268 69 P C 0.032 177.355 177.300 0.038 0.000 1.208 69 P CA -0.252 62.844 63.100 -0.006 0.000 0.777 69 P CB 0.367 32.074 31.700 0.012 0.000 0.875 70 I N -1.278 119.336 120.570 0.073 0.000 2.696 70 I HA 0.295 4.465 4.170 0.001 0.000 0.284 70 I C -0.237 175.952 176.117 0.119 0.000 1.129 70 I CA -0.125 61.247 61.300 0.121 0.000 1.410 70 I CB 0.369 38.466 38.000 0.160 0.000 1.399 70 I HN 0.076 nan 8.210 nan 0.000 0.579 71 D N 5.416 125.873 120.400 0.096 0.000 2.193 71 D HA 0.532 5.172 4.640 0.001 0.000 0.249 71 D C -0.483 175.791 176.300 -0.044 0.000 1.034 71 D CA -0.169 53.815 54.000 -0.027 0.000 0.902 71 D CB 2.518 43.325 40.800 0.011 0.000 1.182 71 D HN 0.360 nan 8.370 nan 0.000 0.436 72 V N 2.298 122.113 119.914 -0.165 0.000 2.638 72 V HA 0.231 4.351 4.120 0.001 0.000 0.306 72 V C -0.467 175.600 176.094 -0.046 0.000 1.052 72 V CA -0.909 61.344 62.300 -0.078 0.000 0.885 72 V CB 2.600 34.382 31.823 -0.068 0.000 0.999 72 V HN 0.364 nan 8.190 nan 0.000 0.424 73 L N 5.938 127.227 121.223 0.109 0.000 2.265 73 L HA 0.570 4.911 4.340 0.001 0.000 0.289 73 L C -0.533 176.395 176.870 0.097 0.000 1.033 73 L CA -0.155 54.822 54.840 0.228 0.000 0.814 73 L CB 1.600 43.860 42.059 0.335 0.000 1.203 73 L HN 0.503 nan 8.230 nan 0.000 0.423 74 V N 5.517 125.457 119.914 0.043 0.000 2.389 74 V HA 0.112 4.233 4.120 0.001 0.000 0.264 74 V C 0.710 176.776 176.094 -0.048 0.000 1.049 74 V CA -0.419 61.858 62.300 -0.038 0.000 0.932 74 V CB 0.820 32.596 31.823 -0.079 0.000 1.011 74 V HN 0.876 nan 8.190 nan 0.000 0.475 75 C N 6.225 125.475 119.300 -0.084 0.000 2.439 75 C HA 0.215 4.675 4.460 0.001 0.000 0.411 75 C C 1.238 176.144 174.990 -0.140 0.000 1.337 75 C CA -1.099 57.883 59.018 -0.059 0.000 1.716 75 C CB -2.319 25.419 27.740 -0.002 0.000 2.332 75 C HN 0.945 nan 8.230 nan 0.000 0.594 76 N N 0.165 118.764 118.700 -0.168 0.000 2.538 76 N HA 0.193 4.933 4.740 0.001 0.000 0.292 76 N C 0.800 176.325 175.510 0.026 0.000 1.262 76 N CA 0.258 53.242 53.050 -0.109 0.000 0.976 76 N CB 0.618 39.009 38.487 -0.159 0.000 1.161 76 N HN 0.300 nan 8.380 nan 0.000 0.598 77 T N -3.090 111.516 114.554 0.088 0.000 3.039 77 T HA 0.199 4.550 4.350 0.001 0.000 0.250 77 T C 0.771 175.489 174.700 0.030 0.000 1.052 77 T CA 0.059 62.194 62.100 0.060 0.000 1.125 77 T CB 0.135 69.045 68.868 0.070 0.000 0.908 77 T HN 0.391 nan 8.240 nan 0.000 0.473 78 R N 2.316 122.833 120.500 0.028 0.000 2.404 78 R HA 0.463 4.804 4.340 0.001 0.000 0.291 78 R C -2.842 173.454 176.300 -0.007 0.000 1.025 78 R CA -2.356 53.750 56.100 0.009 0.000 0.991 78 R CB 0.673 30.980 30.300 0.011 0.000 1.053 78 R HN 0.224 nan 8.270 nan 0.000 0.479 79 P HA 0.010 nan 4.420 nan 0.000 0.268 79 P C -0.675 176.606 177.300 -0.032 0.000 1.204 79 P CA 0.318 63.403 63.100 -0.025 0.000 0.768 79 P CB 0.541 32.227 31.700 -0.023 0.000 0.842 80 L N 2.786 123.982 121.223 -0.046 0.000 2.332 80 L HA 0.485 4.826 4.340 0.001 0.000 0.269 80 L C 0.664 177.497 176.870 -0.062 0.000 1.016 80 L CA -1.227 53.582 54.840 -0.052 0.000 0.809 80 L CB 0.961 42.982 42.059 -0.062 0.000 1.280 80 L HN 0.214 nan 8.230 nan 0.000 0.447 81 I N 2.561 123.094 120.570 -0.061 0.000 2.452 81 I HA 0.127 4.298 4.170 0.001 0.000 0.287 81 I C -2.007 174.059 176.117 -0.085 0.000 1.079 81 I CA -1.532 59.728 61.300 -0.066 0.000 1.387 81 I CB 0.810 38.778 38.000 -0.053 0.000 1.404 81 I HN 0.224 nan 8.210 nan 0.000 0.522 82 P HA 0.047 nan 4.420 nan 0.000 0.265 82 P C 0.789 178.026 177.300 -0.106 0.000 1.193 82 P CA 0.580 63.601 63.100 -0.132 0.000 0.765 82 P CB 0.679 32.259 31.700 -0.200 0.000 0.823 83 G N 1.305 110.049 108.800 -0.094 0.000 2.199 83 G HA2 -0.290 3.671 3.960 0.001 0.000 0.254 83 G HA3 -0.290 3.671 3.960 0.001 0.000 0.254 83 G C 0.515 175.368 174.900 -0.078 0.000 0.982 83 G CA 0.034 45.092 45.100 -0.071 0.000 0.632 83 G HN 0.862 nan 8.290 nan 0.000 0.529 84 C N -0.030 119.220 119.300 -0.085 0.000 2.639 84 C HA 0.785 5.245 4.460 0.001 0.000 0.360 84 C C 0.935 175.860 174.990 -0.109 0.000 1.351 84 C CA -0.560 58.410 59.018 -0.081 0.000 2.408 84 C CB 1.075 28.773 27.740 -0.070 0.000 2.517 84 C HN 0.812 nan 8.230 nan 0.000 0.696 85 V N 2.683 122.540 119.914 -0.096 0.000 2.495 85 V HA 0.586 4.706 4.120 0.001 0.000 0.298 85 V C -0.086 175.955 176.094 -0.087 0.000 1.031 85 V CA -0.288 61.944 62.300 -0.113 0.000 0.871 85 V CB 1.283 33.048 31.823 -0.096 0.000 0.988 85 V HN 0.936 nan 8.190 nan 0.000 0.432 86 I N 3.948 124.457 120.570 -0.101 0.000 2.582 86 I HA 0.465 4.635 4.170 0.001 0.000 0.292 86 I C -0.448 175.627 176.117 -0.070 0.000 1.066 86 I CA -0.473 60.778 61.300 -0.081 0.000 1.053 86 I CB 1.771 39.717 38.000 -0.092 0.000 1.241 86 I HN 0.688 nan 8.210 nan 0.000 0.421 87 N N 7.052 125.729 118.700 -0.040 0.000 2.444 87 N HA 0.427 5.167 4.740 0.001 0.000 0.271 87 N C -1.049 174.441 175.510 -0.034 0.000 1.069 87 N CA -0.148 52.901 53.050 -0.002 0.000 0.965 87 N CB 1.499 40.051 38.487 0.107 0.000 1.092 87 N HN 0.475 nan 8.380 nan 0.000 0.476 88 V N 1.327 121.228 119.914 -0.022 0.000 3.130 88 V HA 0.616 4.736 4.120 0.001 0.000 0.310 88 V C -0.488 175.606 176.094 -0.000 0.000 1.158 88 V CA -1.235 61.042 62.300 -0.037 0.000 1.029 88 V CB 1.945 33.731 31.823 -0.062 0.000 1.057 88 V HN 0.643 nan 8.190 nan 0.000 0.436 89 R N 2.780 123.278 120.500 -0.004 0.000 2.229 89 R HA 0.575 4.916 4.340 0.001 0.000 0.332 89 R C -2.717 173.600 176.300 0.028 0.000 0.989 89 R CA -1.949 54.166 56.100 0.026 0.000 0.842 89 R CB 1.782 32.098 30.300 0.028 0.000 1.119 89 R HN 0.658 nan 8.270 nan 0.000 0.456 90 P HA 0.060 nan 4.420 nan 0.000 0.271 90 P C 0.144 177.503 177.300 0.097 0.000 1.216 90 P CA 0.060 63.202 63.100 0.071 0.000 0.771 90 P CB 0.603 32.354 31.700 0.086 0.000 0.864 91 I N -0.722 119.917 120.570 0.115 0.000 4.439 91 I HA 0.578 4.749 4.170 0.001 0.000 0.331 91 I C 0.442 176.699 176.117 0.234 0.000 1.345 91 I CA -0.175 61.217 61.300 0.154 0.000 1.193 91 I CB 0.744 38.816 38.000 0.119 0.000 1.221 91 I HN 0.423 nan 8.210 nan 0.000 0.429 92 G N 0.814 109.740 108.800 0.210 0.000 2.320 92 G HA2 0.489 4.449 3.960 0.001 0.000 0.296 92 G HA3 0.489 4.449 3.960 0.001 0.000 0.296 92 G C -1.930 173.037 174.900 0.112 0.000 1.306 92 G CA -0.364 44.868 45.100 0.219 0.000 0.836 92 G HN -0.048 nan 8.290 nan 0.000 0.517 93 V N 0.339 120.267 119.914 0.024 0.000 2.668 93 V HA 0.527 4.648 4.120 0.001 0.000 0.304 93 V C -0.638 175.293 176.094 -0.271 0.000 1.071 93 V CA -0.671 61.556 62.300 -0.121 0.000 0.894 93 V CB 1.604 33.336 31.823 -0.152 0.000 1.008 93 V HN 0.930 nan 8.190 nan 0.000 0.425 94 L N 6.576 127.547 121.223 -0.421 0.000 2.315 94 L HA 0.561 4.902 4.340 0.001 0.000 0.283 94 L C -0.384 176.124 176.870 -0.604 0.000 1.089 94 L CA 0.541 54.879 54.840 -0.837 0.000 0.833 94 L CB 1.045 42.647 42.059 -0.761 0.000 1.170 94 L HN 0.479 nan 8.230 nan 0.000 0.442 95 V N 7.236 126.785 119.914 -0.608 0.000 2.384 95 V HA 0.549 4.669 4.120 0.001 0.000 0.287 95 V C 0.207 176.107 176.094 -0.324 0.000 1.020 95 V CA -0.407 61.656 62.300 -0.395 0.000 0.850 95 V CB 1.359 32.967 31.823 -0.358 0.000 0.987 95 V HN 0.843 nan 8.190 nan 0.000 0.436 96 M N 3.221 122.682 119.600 -0.232 0.000 2.658 96 M HA 0.601 5.081 4.480 0.001 0.000 0.295 96 M C -0.773 175.463 176.300 -0.107 0.000 1.248 96 M CA -0.604 54.594 55.300 -0.170 0.000 0.843 96 M CB 3.026 35.518 32.600 -0.180 0.000 1.749 96 M HN 0.510 nan 8.290 nan 0.000 0.464 97 E N 1.430 121.591 120.200 -0.065 0.000 2.222 97 E HA 0.405 4.755 4.350 0.001 0.000 0.267 97 E C -1.837 174.610 176.600 -0.255 0.000 0.884 97 E CA -0.366 56.004 56.400 -0.049 0.000 0.764 97 E CB 2.200 31.981 29.700 0.135 0.000 1.169 97 E HN 0.717 nan 8.360 nan 0.000 0.413 98 D N 1.556 121.630 120.400 -0.544 0.000 2.798 98 D HA 0.137 4.778 4.640 0.001 0.000 0.308 98 D C 0.381 175.862 176.300 -1.366 0.000 1.187 98 D CA -0.477 52.801 54.000 -1.204 0.000 1.033 98 D CB -0.171 40.225 40.800 -0.673 0.000 1.445 98 D HN 0.252 nan 8.370 nan 0.000 0.550 99 N N -0.609 117.268 118.700 -1.371 0.000 2.132 99 N HA -0.166 4.575 4.740 0.001 0.000 0.191 99 N C 1.240 176.630 175.510 -0.201 0.000 1.015 99 N CA 2.181 54.891 53.050 -0.567 0.000 0.864 99 N CB -0.273 38.018 38.487 -0.327 0.000 1.006 99 N HN 0.500 nan 8.380 nan 0.000 0.430 100 S N -1.536 114.028 115.700 -0.226 0.000 2.572 100 S HA 0.563 5.033 4.470 0.001 0.000 0.228 100 S C 0.893 175.446 174.600 -0.077 0.000 0.963 100 S CA 0.071 58.208 58.200 -0.105 0.000 0.939 100 S CB 0.099 63.242 63.200 -0.094 0.000 0.804 100 S HN 0.548 nan 8.310 nan 0.000 0.480 101 G N 1.462 110.202 108.800 -0.100 0.000 2.408 101 G HA2 -0.098 3.863 3.960 0.001 0.000 0.204 101 G HA3 -0.098 3.863 3.960 0.001 0.000 0.204 101 G C -1.070 173.797 174.900 -0.054 0.000 1.186 101 G CA -0.832 44.248 45.100 -0.033 0.000 1.139 101 G HN 0.425 nan 8.290 nan 0.000 0.563 102 K N 0.988 121.381 120.400 -0.012 0.000 2.401 102 K HA 0.421 4.742 4.320 0.001 0.000 0.278 102 K C -1.155 175.431 176.600 -0.024 0.000 1.018 102 K CA 0.333 56.615 56.287 -0.007 0.000 0.981 102 K CB 0.773 33.298 32.500 0.041 0.000 0.933 102 K HN 0.527 nan 8.250 nan 0.000 0.477 103 D N 2.766 123.134 120.400 -0.054 0.000 2.855 103 D HA 0.193 4.834 4.640 0.001 0.000 0.241 103 D C -1.491 174.743 176.300 -0.109 0.000 1.277 103 D CA -0.383 53.581 54.000 -0.061 0.000 0.918 103 D CB 1.004 41.749 40.800 -0.092 0.000 1.462 103 D HN 0.364 nan 8.370 nan 0.000 0.559 104 E N 2.561 122.707 120.200 -0.090 0.000 2.256 104 E HA 0.415 4.766 4.350 0.001 0.000 0.268 104 E C -0.674 175.788 176.600 -0.231 0.000 0.877 104 E CA -1.109 55.157 56.400 -0.225 0.000 0.757 104 E CB 1.964 31.477 29.700 -0.312 0.000 1.183 104 E HN 0.076 nan 8.360 nan 0.000 0.418 105 K N 2.788 122.999 120.400 -0.315 0.000 2.358 105 K HA 0.447 4.767 4.320 0.001 0.000 0.260 105 K C -0.183 176.295 176.600 -0.203 0.000 0.956 105 K CA -0.636 55.507 56.287 -0.240 0.000 0.834 105 K CB 1.627 33.890 32.500 -0.394 0.000 1.102 105 K HN 0.505 nan 8.250 nan 0.000 0.431 106 I N 3.644 124.149 120.570 -0.109 0.000 2.648 106 I HA 0.024 4.195 4.170 0.001 0.000 0.284 106 I C 0.465 176.591 176.117 0.015 0.000 1.153 106 I CA -0.109 61.164 61.300 -0.044 0.000 1.426 106 I CB 0.355 38.373 38.000 0.030 0.000 1.381 106 I HN 0.233 nan 8.210 nan 0.000 0.571 107 I N 5.781 126.389 120.570 0.063 0.000 2.331 107 I HA 0.603 4.774 4.170 0.001 0.000 0.292 107 I C 0.344 176.506 176.117 0.076 0.000 0.998 107 I CA -0.164 61.201 61.300 0.108 0.000 1.267 107 I CB 0.822 38.943 38.000 0.201 0.000 1.386 107 I HN 0.633 nan 8.210 nan 0.000 0.476 108 A N 6.180 129.020 122.820 0.032 0.000 2.587 108 A HA 0.854 5.174 4.320 0.001 0.000 0.293 108 A C -0.829 176.701 177.584 -0.090 0.000 1.087 108 A CA -0.564 51.467 52.037 -0.010 0.000 0.692 108 A CB 2.059 21.050 19.000 -0.015 0.000 1.291 108 A HN 0.531 nan 8.150 nan 0.000 0.407 109 V N -1.931 117.902 119.914 -0.135 0.000 2.815 109 V HA 0.771 4.891 4.120 0.001 0.000 0.314 109 V C -2.987 172.964 176.094 -0.238 0.000 1.064 109 V CA -2.911 59.202 62.300 -0.311 0.000 0.952 109 V CB 1.323 32.946 31.823 -0.334 0.000 1.020 109 V HN 0.626 nan 8.190 nan 0.000 0.439 110 P HA 0.089 nan 4.420 nan 0.000 0.261 110 P C 0.111 177.363 177.300 -0.079 0.000 1.173 110 P CA 0.673 63.676 63.100 -0.161 0.000 0.760 110 P CB 0.265 31.898 31.700 -0.112 0.000 0.783 111 S N 5.861 121.499 115.700 -0.104 0.000 2.573 111 S HA 0.050 4.521 4.470 0.001 0.000 0.277 111 S C -0.957 173.587 174.600 -0.093 0.000 1.346 111 S CA -0.607 57.554 58.200 -0.065 0.000 1.034 111 S CB -0.202 62.994 63.200 -0.006 0.000 0.879 111 S HN 0.471 nan 8.310 nan 0.000 0.528 112 P HA -0.140 nan 4.420 nan 0.000 0.222 112 P C 0.951 178.277 177.300 0.043 0.000 1.147 112 P CA 1.109 64.236 63.100 0.044 0.000 0.790 112 P CB -0.261 31.487 31.700 0.079 0.000 0.780 113 H N -1.103 117.981 119.070 0.024 0.000 2.547 113 H HA 0.173 4.729 4.556 0.001 0.000 0.266 113 H C 1.504 176.842 175.328 0.016 0.000 0.988 113 H CA 0.233 56.291 56.048 0.017 0.000 1.147 113 H CB -0.765 29.004 29.762 0.012 0.000 1.365 113 H HN 0.182 nan 8.280 nan 0.000 0.589 114 L N 0.247 121.263 121.223 -0.345 0.000 2.408 114 L HA 0.166 4.507 4.340 0.001 0.000 0.215 114 L C 0.645 177.471 176.870 -0.074 0.000 1.081 114 L CA 0.639 55.351 54.840 -0.213 0.000 0.840 114 L CB 0.634 42.531 42.059 -0.270 0.000 1.002 114 L HN 0.251 nan 8.230 nan 0.000 0.468 115 T N -1.767 112.762 114.554 -0.042 0.000 2.977 115 T HA 0.218 4.568 4.350 0.001 0.000 0.345 115 T C 0.132 174.829 174.700 -0.004 0.000 1.562 115 T CA -0.660 61.438 62.100 -0.004 0.000 1.090 115 T CB 1.340 70.231 68.868 0.039 0.000 1.383 115 T HN -0.040 nan 8.240 nan 0.000 0.484 116 R N 1.604 122.087 120.500 -0.029 0.000 2.307 116 R HA 0.059 4.400 4.340 0.001 0.000 0.199 116 R C 2.200 178.435 176.300 -0.109 0.000 1.000 116 R CA 0.370 56.444 56.100 -0.044 0.000 1.023 116 R CB -0.152 30.122 30.300 -0.044 0.000 0.908 116 R HN 0.595 nan 8.270 nan 0.000 0.473 117 R N 0.385 120.770 120.500 -0.193 0.000 2.120 117 R HA -0.144 4.197 4.340 0.001 0.000 0.234 117 R C 0.485 176.403 176.300 -0.636 0.000 1.123 117 R CA 1.469 57.290 56.100 -0.465 0.000 0.975 117 R CB 0.071 29.962 30.300 -0.681 0.000 0.866 117 R HN 0.185 nan 8.270 nan 0.000 0.446 118 Y N 0.074 120.340 120.300 -0.057 0.000 2.607 118 Y HA 0.199 4.750 4.550 0.001 0.000 0.266 118 Y C 1.521 177.358 175.900 -0.105 0.000 1.178 118 Y CA -0.382 57.673 58.100 -0.076 0.000 1.226 118 Y CB 0.182 38.599 38.460 -0.071 0.000 1.144 118 Y HN 0.203 nan 8.280 nan 0.000 0.528 119 E N 1.745 121.931 120.200 -0.022 0.000 2.118 119 E HA -0.219 4.132 4.350 0.001 0.000 0.195 119 E C 0.888 177.434 176.600 -0.090 0.000 0.992 119 E CA 1.422 57.806 56.400 -0.025 0.000 0.804 119 E CB 0.087 29.781 29.700 -0.011 0.000 0.741 119 E HN 0.425 nan 8.360 nan 0.000 0.458 120 K N 0.222 120.561 120.400 -0.101 0.000 2.397 120 K HA 0.185 4.505 4.320 0.001 0.000 0.202 120 K C -0.333 176.119 176.600 -0.246 0.000 1.022 120 K CA -0.330 55.895 56.287 -0.103 0.000 1.141 120 K CB 0.854 33.357 32.500 0.005 0.000 0.857 120 K HN 0.105 nan 8.250 nan 0.000 0.514 121 I N 1.881 122.266 120.570 -0.308 0.000 2.297 121 I HA 0.076 4.246 4.170 0.001 0.000 0.291 121 I C 0.812 176.692 176.117 -0.396 0.000 1.033 121 I CA 0.030 61.205 61.300 -0.209 0.000 1.253 121 I CB 0.462 38.459 38.000 -0.006 0.000 1.396 121 I HN 0.222 nan 8.210 nan 0.000 0.476 122 H N 2.747 121.837 119.070 0.033 0.000 2.927 122 H HA 0.233 4.790 4.556 0.001 0.000 0.255 122 H C -0.183 175.169 175.328 0.041 0.000 0.974 122 H CA 0.074 56.144 56.048 0.037 0.000 1.199 122 H CB 1.489 31.267 29.762 0.026 0.000 1.447 122 H HN 0.519 nan 8.280 nan 0.000 0.467 123 D N -0.616 119.851 120.400 0.111 0.000 2.490 123 D HA 0.095 4.735 4.640 0.001 0.000 0.232 123 D C 1.002 177.293 176.300 -0.015 0.000 1.053 123 D CA -0.776 53.258 54.000 0.056 0.000 0.914 123 D CB 1.520 42.300 40.800 -0.033 0.000 1.431 123 D HN 0.022 nan 8.370 nan 0.000 0.483 124 Y N 0.049 120.341 120.300 -0.014 0.000 2.274 124 Y HA -0.094 4.456 4.550 0.001 0.000 0.290 124 Y C 1.941 177.746 175.900 -0.159 0.000 1.145 124 Y CA 1.634 59.679 58.100 -0.092 0.000 1.203 124 Y CB -1.407 36.978 38.460 -0.125 0.000 0.984 124 Y HN 0.328 nan 8.280 nan 0.000 0.533 125 T N -3.000 110.990 114.554 -0.940 0.000 3.051 125 T HA -0.138 4.212 4.350 0.001 0.000 0.269 125 T C 1.084 175.615 174.700 -0.281 0.000 1.127 125 T CA 1.189 62.911 62.100 -0.630 0.000 1.107 125 T CB -0.493 68.007 68.868 -0.614 0.000 0.898 125 T HN 0.396 nan 8.240 nan 0.000 0.517 126 D N 0.525 120.813 120.400 -0.186 0.000 2.277 126 D HA 0.109 4.749 4.640 0.001 0.000 0.208 126 D C 0.821 177.086 176.300 -0.058 0.000 0.962 126 D CA 0.468 54.416 54.000 -0.087 0.000 0.865 126 D CB -0.074 40.704 40.800 -0.038 0.000 0.939 126 D HN 0.368 nan 8.370 nan 0.000 0.510 127 M N 0.999 120.564 119.600 -0.059 0.000 2.228 127 M HA 0.237 4.718 4.480 0.001 0.000 0.326 127 M C -2.134 174.143 176.300 -0.038 0.000 1.122 127 M CA -2.326 52.963 55.300 -0.018 0.000 1.161 127 M CB -0.321 32.281 32.600 0.005 0.000 1.437 127 M HN -0.299 nan 8.290 nan 0.000 0.465 128 P HA 0.067 nan 4.420 nan 0.000 0.268 128 P C 0.414 177.698 177.300 -0.026 0.000 1.205 128 P CA 0.069 63.158 63.100 -0.018 0.000 0.771 128 P CB 0.465 32.165 31.700 0.000 0.000 0.858 129 E N 2.797 122.975 120.200 -0.036 0.000 2.097 129 E HA -0.247 4.104 4.350 0.001 0.000 0.196 129 E C 1.566 178.166 176.600 -0.001 0.000 1.000 129 E CA 1.318 57.696 56.400 -0.036 0.000 0.804 129 E CB -0.545 29.138 29.700 -0.028 0.000 0.740 129 E HN 0.338 nan 8.360 nan 0.000 0.454 130 I N 0.653 121.228 120.570 0.010 0.000 2.264 130 I HA -0.259 3.912 4.170 0.001 0.000 0.248 130 I C 2.025 178.170 176.117 0.047 0.000 1.111 130 I CA 1.772 63.088 61.300 0.027 0.000 1.382 130 I CB -0.600 37.409 38.000 0.016 0.000 1.060 130 I HN 0.175 nan 8.210 nan 0.000 0.418 131 T N 0.892 115.471 114.554 0.042 0.000 2.746 131 T HA -0.155 4.195 4.350 0.001 0.000 0.267 131 T C 1.969 176.732 174.700 0.104 0.000 1.039 131 T CA 1.780 63.919 62.100 0.065 0.000 1.142 131 T CB -0.399 68.504 68.868 0.057 0.000 0.866 131 T HN 0.312 nan 8.240 nan 0.000 0.444 132 L N 0.398 121.661 121.223 0.067 0.000 2.046 132 L HA -0.113 4.227 4.340 0.001 0.000 0.208 132 L C 2.645 179.683 176.870 0.280 0.000 1.077 132 L CA 1.447 56.341 54.840 0.090 0.000 0.747 132 L CB -0.518 41.423 42.059 -0.197 0.000 0.896 132 L HN 0.218 nan 8.230 nan 0.000 0.432 133 K N -0.280 120.236 120.400 0.193 0.000 2.097 133 K HA -0.159 4.161 4.320 0.001 0.000 0.205 133 K C 2.188 178.935 176.600 0.245 0.000 1.050 133 K CA 1.090 57.515 56.287 0.229 0.000 0.938 133 K CB -0.072 32.514 32.500 0.142 0.000 0.718 133 K HN 0.378 nan 8.250 nan 0.000 0.442 134 Q N 0.609 120.519 119.800 0.183 0.000 2.084 134 Q HA -0.111 4.230 4.340 0.001 0.000 0.202 134 Q C 2.127 178.270 176.000 0.239 0.000 0.978 134 Q CA 1.249 57.155 55.803 0.173 0.000 0.844 134 Q CB -0.105 28.692 28.738 0.098 0.000 0.898 134 Q HN 0.314 nan 8.270 nan 0.000 0.426 135 I N 0.593 121.325 120.570 0.270 0.000 2.179 135 I HA -0.292 3.878 4.170 0.001 0.000 0.242 135 I C 2.441 178.807 176.117 0.414 0.000 1.088 135 I CA 1.031 62.536 61.300 0.342 0.000 1.357 135 I CB -0.443 37.808 38.000 0.418 0.000 1.051 135 I HN 0.174 nan 8.210 nan 0.000 0.409 136 A N -0.149 122.910 122.820 0.399 0.000 1.902 136 A HA -0.290 4.030 4.320 0.001 0.000 0.217 136 A C 2.349 180.071 177.584 0.229 0.000 1.181 136 A CA 1.774 53.971 52.037 0.267 0.000 0.623 136 A CB -1.068 18.108 19.000 0.294 0.000 0.818 136 A HN 0.520 nan 8.150 nan 0.000 0.443 137 H N -1.840 117.350 119.070 0.199 0.000 2.321 137 H HA -0.158 4.398 4.556 0.001 0.000 0.300 137 H C 1.972 177.397 175.328 0.161 0.000 1.087 137 H CA 2.051 58.229 56.048 0.217 0.000 1.319 137 H CB -0.341 29.543 29.762 0.204 0.000 1.379 137 H HN 0.491 nan 8.280 nan 0.000 0.501 138 F N 0.744 120.695 119.950 0.001 0.000 2.069 138 F HA -0.233 4.295 4.527 0.001 0.000 0.298 138 F C 2.067 177.568 175.800 -0.498 0.000 1.113 138 F CA 1.667 59.473 58.000 -0.323 0.000 1.214 138 F CB -0.835 37.801 39.000 -0.607 0.000 0.978 138 F HN 0.026 nan 8.300 nan 0.000 0.474 139 F N 0.652 120.483 119.950 -0.199 0.000 2.325 139 F HA -0.066 4.462 4.527 0.001 0.000 0.299 139 F C 2.497 178.183 175.800 -0.190 0.000 1.090 139 F CA 1.438 59.256 58.000 -0.303 0.000 1.392 139 F CB -0.836 38.072 39.000 -0.153 0.000 1.053 139 F HN 0.121 nan 8.300 nan 0.000 0.521 140 E N -0.916 119.215 120.200 -0.115 0.000 2.150 140 E HA -0.181 4.169 4.350 0.001 0.000 0.193 140 E C 1.595 177.876 176.600 -0.531 0.000 0.985 140 E CA 1.201 57.401 56.400 -0.333 0.000 0.814 140 E CB 0.028 29.448 29.700 -0.467 0.000 0.752 140 E HN 0.446 nan 8.360 nan 0.000 0.466 141 H N -1.823 117.113 119.070 -0.223 0.000 3.058 141 H HA 0.002 4.558 4.556 0.001 0.000 0.258 141 H C 1.492 176.695 175.328 -0.207 0.000 1.015 141 H CA 0.556 56.461 56.048 -0.239 0.000 1.210 141 H CB -0.004 29.531 29.762 -0.378 0.000 1.481 141 H HN 0.393 nan 8.280 nan 0.000 0.492 142 Y N 1.636 121.629 120.300 -0.512 0.000 2.403 142 Y HA 0.009 4.560 4.550 0.001 0.000 0.291 142 Y C 1.298 176.995 175.900 -0.339 0.000 1.143 142 Y CA 0.634 58.380 58.100 -0.591 0.000 1.257 142 Y CB -0.054 37.651 38.460 -1.259 0.000 0.984 142 Y HN -0.145 nan 8.280 nan 0.000 0.550 143 K N 0.553 120.656 120.400 -0.494 0.000 2.437 143 K HA 0.003 4.324 4.320 0.001 0.000 0.198 143 K C 0.498 176.986 176.600 -0.187 0.000 1.024 143 K CA 0.195 56.220 56.287 -0.437 0.000 1.148 143 K CB 0.152 32.364 32.500 -0.480 0.000 0.860 143 K HN 0.283 nan 8.250 nan 0.000 0.515 144 D N 1.089 121.426 120.400 -0.105 0.000 2.218 144 D HA -0.122 4.519 4.640 0.001 0.000 0.204 144 D C 1.237 177.528 176.300 -0.016 0.000 0.976 144 D CA 1.059 55.045 54.000 -0.022 0.000 0.853 144 D CB 0.216 41.041 40.800 0.041 0.000 0.939 144 D HN 0.229 nan 8.370 nan 0.000 0.481 145 L N 0.525 121.733 121.223 -0.024 0.000 2.611 145 L HA 0.099 4.440 4.340 0.001 0.000 0.229 145 L C 0.405 177.271 176.870 -0.006 0.000 1.137 145 L CA 0.079 54.919 54.840 -0.000 0.000 0.901 145 L CB 0.158 42.236 42.059 0.031 0.000 1.098 145 L HN -0.222 nan 8.230 nan 0.000 0.456 146 E N 2.753 122.933 120.200 -0.033 0.000 2.229 146 E HA 0.210 4.560 4.350 0.001 0.000 0.283 146 E C -2.127 174.461 176.600 -0.021 0.000 1.030 146 E CA -2.115 54.265 56.400 -0.033 0.000 0.836 146 E CB 0.804 30.457 29.700 -0.077 0.000 1.068 146 E HN -0.024 nan 8.360 nan 0.000 0.401 147 P HA -0.019 nan 4.420 nan 0.000 0.262 147 P C 0.725 178.032 177.300 0.012 0.000 1.199 147 P CA 0.537 63.637 63.100 -0.000 0.000 0.763 147 P CB 0.473 32.170 31.700 -0.005 0.000 0.790 148 G N 2.337 111.158 108.800 0.034 0.000 2.179 148 G HA2 -0.204 3.756 3.960 0.001 0.000 0.260 148 G HA3 -0.204 3.756 3.960 0.001 0.000 0.260 148 G C 0.200 175.169 174.900 0.116 0.000 0.977 148 G CA -0.149 44.995 45.100 0.073 0.000 0.641 148 G HN 0.540 nan 8.290 nan 0.000 0.533 149 K N 0.656 121.085 120.400 0.050 0.000 2.205 149 K HA 0.490 4.811 4.320 0.001 0.000 0.279 149 K C 0.358 177.002 176.600 0.073 0.000 1.027 149 K CA -0.198 56.077 56.287 -0.020 0.000 0.932 149 K CB 1.066 33.502 32.500 -0.107 0.000 1.032 149 K HN 0.608 nan 8.250 nan 0.000 0.466 150 W N 0.306 121.572 121.300 -0.057 0.000 3.033 150 W HA 0.626 5.287 4.660 0.001 0.000 0.336 150 W C -1.537 174.942 176.519 -0.066 0.000 1.173 150 W CA -1.038 56.271 57.345 -0.060 0.000 1.185 150 W CB 0.573 30.006 29.460 -0.045 0.000 1.425 150 W HN 0.046 nan 8.180 nan 0.000 0.536 151 V N 2.363 122.370 119.914 0.156 0.000 2.668 151 V HA 0.351 4.472 4.120 0.001 0.000 0.304 151 V C -0.557 175.617 176.094 0.134 0.000 1.071 151 V CA -0.983 61.318 62.300 0.002 0.000 0.894 151 V CB 1.977 33.742 31.823 -0.096 0.000 1.008 151 V HN 0.522 nan 8.190 nan 0.000 0.425 152 K N 4.670 125.170 120.400 0.168 0.000 2.292 152 K HA 0.637 4.957 4.320 0.001 0.000 0.257 152 K C -1.117 175.480 176.600 -0.003 0.000 0.940 152 K CA -0.830 55.521 56.287 0.107 0.000 0.811 152 K CB 2.194 34.803 32.500 0.182 0.000 1.120 152 K HN 0.394 nan 8.250 nan 0.000 0.428 153 I N 2.875 123.416 120.570 -0.048 0.000 2.371 153 I HA 0.192 4.362 4.170 0.001 0.000 0.290 153 I C 1.023 177.078 176.117 -0.104 0.000 1.028 153 I CA 0.068 61.296 61.300 -0.120 0.000 1.345 153 I CB 0.457 38.388 38.000 -0.116 0.000 1.407 153 I HN 0.761 nan 8.210 nan 0.000 0.501 154 G N 5.394 114.098 108.800 -0.160 0.000 2.702 154 G HA2 0.301 4.261 3.960 0.001 0.000 0.254 154 G HA3 0.301 4.261 3.960 0.001 0.000 0.254 154 G C -0.586 174.221 174.900 -0.155 0.000 1.380 154 G CA -0.480 44.548 45.100 -0.120 0.000 1.042 154 G HN 0.487 nan 8.290 nan 0.000 0.557 155 D N 0.023 120.360 120.400 -0.105 0.000 2.390 155 D HA 0.142 4.783 4.640 0.001 0.000 0.249 155 D C -0.283 175.936 176.300 -0.135 0.000 1.144 155 D CA 0.199 54.172 54.000 -0.045 0.000 0.880 155 D CB 0.786 41.575 40.800 -0.018 0.000 1.182 155 D HN 0.179 nan 8.370 nan 0.000 0.451 156 W N 1.182 122.344 121.300 -0.231 0.000 2.170 156 W HA 0.312 4.972 4.660 0.001 0.000 0.342 156 W C 1.310 177.554 176.519 -0.459 0.000 1.294 156 W CA -0.218 56.865 57.345 -0.436 0.000 1.246 156 W CB 0.460 29.472 29.460 -0.747 0.000 1.156 156 W HN 0.258 nan 8.180 nan 0.000 0.572 157 G N 2.309 110.904 108.800 -0.341 0.000 2.395 157 G HA2 0.348 4.309 3.960 0.001 0.000 0.283 157 G HA3 0.348 4.309 3.960 0.001 0.000 0.283 157 G C -0.499 174.405 174.900 0.006 0.000 1.178 157 G CA -0.722 44.150 45.100 -0.380 0.000 0.837 157 G HN 0.506 nan 8.290 nan 0.000 0.518 158 D N -0.276 120.256 120.400 0.221 0.000 2.447 158 D HA 0.065 4.706 4.640 0.001 0.000 0.265 158 D C 1.552 178.041 176.300 0.314 0.000 1.250 158 D CA -0.263 53.971 54.000 0.391 0.000 1.046 158 D CB 0.452 41.435 40.800 0.305 0.000 1.095 158 D HN 0.556 nan 8.370 nan 0.000 0.555 159 E N -0.585 119.775 120.200 0.267 0.000 2.160 159 E HA -0.260 4.091 4.350 0.001 0.000 0.195 159 E C 0.774 177.484 176.600 0.182 0.000 0.991 159 E CA 1.305 57.830 56.400 0.208 0.000 0.810 159 E CB -0.308 29.494 29.700 0.170 0.000 0.742 159 E HN 0.393 nan 8.360 nan 0.000 0.466 160 D N 0.067 120.573 120.400 0.177 0.000 2.183 160 D HA -0.132 4.508 4.640 0.001 0.000 0.203 160 D C 1.688 178.093 176.300 0.174 0.000 0.969 160 D CA 0.841 54.930 54.000 0.148 0.000 0.842 160 D CB -0.267 40.606 40.800 0.123 0.000 0.957 160 D HN 0.299 nan 8.370 nan 0.000 0.484 161 Y N 1.973 122.332 120.300 0.098 0.000 2.181 161 Y HA -0.172 4.378 4.550 0.001 0.000 0.288 161 Y C 2.357 178.324 175.900 0.112 0.000 1.146 161 Y CA 1.693 59.849 58.100 0.094 0.000 1.164 161 Y CB -0.105 38.397 38.460 0.070 0.000 0.982 161 Y HN -0.067 nan 8.280 nan 0.000 0.515 162 A N 0.735 123.716 122.820 0.268 0.000 1.883 162 A HA -0.208 4.112 4.320 0.001 0.000 0.217 162 A C 2.289 179.962 177.584 0.148 0.000 1.186 162 A CA 1.888 54.038 52.037 0.189 0.000 0.624 162 A CB -0.642 18.463 19.000 0.175 0.000 0.822 162 A HN 0.532 nan 8.150 nan 0.000 0.444 163 R N -0.636 119.933 120.500 0.115 0.000 2.081 163 R HA -0.132 4.209 4.340 0.001 0.000 0.235 163 R C 2.394 178.721 176.300 0.046 0.000 1.131 163 R CA 1.646 57.794 56.100 0.082 0.000 0.960 163 R CB -0.285 30.058 30.300 0.072 0.000 0.856 163 R HN 0.606 nan 8.270 nan 0.000 0.436 164 K N 0.210 120.616 120.400 0.010 0.000 2.057 164 K HA -0.165 4.156 4.320 0.001 0.000 0.206 164 K C 1.919 178.485 176.600 -0.056 0.000 1.050 164 K CA 1.229 57.491 56.287 -0.041 0.000 0.935 164 K CB -0.172 32.280 32.500 -0.081 0.000 0.715 164 K HN 0.025 nan 8.250 nan 0.000 0.439 165 F N 1.649 121.447 119.950 -0.253 0.000 2.126 165 F HA -0.188 4.339 4.527 0.001 0.000 0.299 165 F C 1.746 177.485 175.800 -0.100 0.000 1.096 165 F CA 1.517 59.383 58.000 -0.222 0.000 1.255 165 F CB -0.058 38.796 39.000 -0.243 0.000 0.997 165 F HN -0.019 nan 8.300 nan 0.000 0.479 166 I N -0.930 119.690 120.570 0.083 0.000 2.252 166 I HA -0.275 3.895 4.170 0.001 0.000 0.245 166 I C 2.250 178.331 176.117 -0.060 0.000 1.102 166 I CA 1.005 62.312 61.300 0.013 0.000 1.385 166 I CB -0.607 37.443 38.000 0.084 0.000 1.064 166 I HN -0.030 nan 8.210 nan 0.000 0.414 167 V N 0.795 120.683 119.914 -0.043 0.000 2.343 167 V HA -0.280 3.841 4.120 0.001 0.000 0.247 167 V C 2.350 178.395 176.094 -0.082 0.000 1.051 167 V CA 1.926 64.199 62.300 -0.046 0.000 1.036 167 V CB -0.653 31.154 31.823 -0.028 0.000 0.654 167 V HN 0.432 nan 8.190 nan 0.000 0.451 168 E N 0.190 120.314 120.200 -0.127 0.000 2.085 168 E HA -0.215 4.135 4.350 0.001 0.000 0.194 168 E C 2.278 178.766 176.600 -0.187 0.000 0.994 168 E CA 1.407 57.712 56.400 -0.159 0.000 0.801 168 E CB -0.325 29.256 29.700 -0.199 0.000 0.743 168 E HN 0.618 nan 8.360 nan 0.000 0.453 169 A N 0.833 123.501 122.820 -0.254 0.000 1.929 169 A HA -0.103 4.218 4.320 0.001 0.000 0.216 169 A C 2.127 179.646 177.584 -0.108 0.000 1.176 169 A CA 0.717 52.622 52.037 -0.221 0.000 0.628 169 A CB -0.413 18.412 19.000 -0.293 0.000 0.816 169 A HN 0.122 nan 8.150 nan 0.000 0.444 170 I N -0.507 120.017 120.570 -0.076 0.000 2.163 170 I HA -0.256 3.914 4.170 0.001 0.000 0.243 170 I C 2.577 178.675 176.117 -0.031 0.000 1.085 170 I CA 1.868 63.150 61.300 -0.029 0.000 1.347 170 I CB -0.219 37.772 38.000 -0.015 0.000 1.044 170 I HN 0.385 nan 8.210 nan 0.000 0.408 171 E N 1.307 121.479 120.200 -0.046 0.000 2.047 171 E HA -0.240 4.110 4.350 0.001 0.000 0.191 171 E C 2.243 178.818 176.600 -0.041 0.000 0.987 171 E CA 1.370 57.746 56.400 -0.040 0.000 0.799 171 E CB -0.198 29.475 29.700 -0.045 0.000 0.752 171 E HN 0.172 nan 8.360 nan 0.000 0.449 172 R N -0.371 120.094 120.500 -0.058 0.000 2.117 172 R HA -0.140 4.201 4.340 0.001 0.000 0.243 172 R C 2.081 178.360 176.300 -0.036 0.000 1.143 172 R CA 1.493 57.560 56.100 -0.055 0.000 0.968 172 R CB -0.404 29.847 30.300 -0.082 0.000 0.863 172 R HN 0.256 nan 8.270 nan 0.000 0.444 173 A N 0.636 123.440 122.820 -0.028 0.000 2.121 173 A HA -0.044 4.276 4.320 0.001 0.000 0.218 173 A C 0.723 178.307 177.584 0.000 0.000 1.154 173 A CA 0.716 52.751 52.037 -0.004 0.000 0.679 173 A CB -0.075 18.939 19.000 0.023 0.000 0.795 173 A HN 0.256 nan 8.150 nan 0.000 0.458 174 K N 0.000 120.395 120.400 -0.009 0.000 2.780 174 K HA 0.000 4.320 4.320 0.001 0.000 0.191 174 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 174 K CB 0.000 32.491 32.500 -0.016 0.000 1.064 174 K HN 0.000 nan 8.250 nan 0.000 0.543