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 3f2l_1_A DATA FIRST_RESID 2 DATA SEQUENCE APTSSIEIVL DKTTASVGEI VTASINIKNI TNFSGCQLNM KYDPAVLQPV DATA SEQUENCE TSSGVAYTKS TMPGAGTILN SDFNLRQVAD NDLEKGILNF SKAYVSLDDY DATA SEQUENCE RTAAAPEQTG TVAVVKFKVL KEETSSISFE DTTSVPNAID GTVLFDWNGD DATA SEQUENCE RIQSGYSVIQ PAVINLDMIA A 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.589 177.584 0.009 0.000 1.274 2 A CA 0.000 52.042 52.037 0.008 0.000 0.836 2 A CB 0.000 19.005 19.000 0.008 0.000 0.831 3 P HA 0.293 nan 4.420 nan 0.000 0.267 3 P C 0.832 178.141 177.300 0.015 0.000 1.200 3 P CA 0.142 63.251 63.100 0.014 0.000 0.772 3 P CB 0.414 32.128 31.700 0.022 0.000 0.855 4 T N -0.133 114.429 114.554 0.013 0.000 2.708 4 T HA -0.019 4.325 4.350 -0.009 0.000 0.266 4 T C 0.776 175.483 174.700 0.011 0.000 1.037 4 T CA 1.203 63.309 62.100 0.009 0.000 1.146 4 T CB -0.123 68.749 68.868 0.007 0.000 0.865 4 T HN 0.474 nan 8.240 nan 0.000 0.435 5 S N 1.060 116.778 115.700 0.029 0.000 2.482 5 S HA 0.678 5.143 4.470 -0.009 0.000 0.303 5 S C -0.467 174.184 174.600 0.085 0.000 1.091 5 S CA -0.903 57.322 58.200 0.042 0.000 1.057 5 S CB 1.894 65.134 63.200 0.066 0.000 1.031 5 S HN 0.551 nan 8.310 nan 0.000 0.485 6 S N 1.809 117.542 115.700 0.055 0.000 2.587 6 S HA 0.732 5.196 4.470 -0.009 0.000 0.269 6 S C -1.283 173.333 174.600 0.026 0.000 1.154 6 S CA -0.861 57.397 58.200 0.097 0.000 0.824 6 S CB 1.010 64.250 63.200 0.067 0.000 1.118 6 S HN 0.712 nan 8.310 nan 0.000 0.462 7 I N 0.550 121.180 120.570 0.101 0.000 2.545 7 I HA 0.721 4.885 4.170 -0.009 0.000 0.292 7 I C -1.076 175.140 176.117 0.165 0.000 1.040 7 I CA -0.348 60.991 61.300 0.064 0.000 1.068 7 I CB 1.778 39.773 38.000 -0.007 0.000 1.251 7 I HN 0.987 nan 8.210 nan 0.000 0.424 8 E N 6.855 127.154 120.200 0.166 0.000 2.331 8 E HA 0.447 4.791 4.350 -0.009 0.000 0.275 8 E C -1.625 175.067 176.600 0.154 0.000 0.895 8 E CA -0.733 55.760 56.400 0.154 0.000 0.753 8 E CB 2.102 31.850 29.700 0.080 0.000 1.216 8 E HN 0.574 nan 8.360 nan 0.000 0.434 9 I N 3.860 124.477 120.570 0.078 0.000 2.301 9 I HA 0.222 4.387 4.170 -0.009 0.000 0.292 9 I C -0.560 175.566 176.117 0.014 0.000 1.046 9 I CA -0.705 60.603 61.300 0.013 0.000 1.282 9 I CB 1.142 39.050 38.000 -0.153 0.000 1.409 9 I HN 0.199 nan 8.210 nan 0.000 0.484 10 V N 7.712 127.647 119.914 0.034 0.000 2.398 10 V HA 0.395 4.510 4.120 -0.009 0.000 0.286 10 V C 0.248 176.356 176.094 0.024 0.000 1.026 10 V CA -0.572 61.742 62.300 0.025 0.000 0.868 10 V CB 1.557 33.397 31.823 0.028 0.000 0.982 10 V HN 0.495 nan 8.190 nan 0.000 0.443 11 L N 4.137 125.369 121.223 0.014 0.000 2.343 11 L HA 0.462 4.796 4.340 -0.009 0.000 0.275 11 L C 1.171 178.050 176.870 0.014 0.000 1.056 11 L CA -0.654 54.196 54.840 0.017 0.000 0.804 11 L CB 1.371 43.432 42.059 0.003 0.000 1.203 11 L HN 0.745 nan 8.230 nan 0.000 0.440 12 D N 0.304 120.715 120.400 0.018 0.000 2.355 12 D HA -0.027 4.608 4.640 -0.009 0.000 0.218 12 D C 0.115 176.419 176.300 0.008 0.000 1.004 12 D CA 0.584 54.592 54.000 0.013 0.000 0.880 12 D CB 0.380 41.188 40.800 0.013 0.000 0.911 12 D HN 0.385 nan 8.370 nan 0.000 0.528 13 K N -0.960 119.444 120.400 0.006 0.000 2.435 13 K HA 0.333 4.647 4.320 -0.009 0.000 0.251 13 K C 0.561 177.158 176.600 -0.005 0.000 0.954 13 K CA -0.358 55.930 56.287 0.001 0.000 0.820 13 K CB 2.166 34.667 32.500 0.002 0.000 1.292 13 K HN -0.081 nan 8.250 nan 0.000 0.436 14 T N -3.427 111.124 114.554 -0.006 0.000 3.034 14 T HA 0.006 4.350 4.350 -0.009 0.000 0.248 14 T C 0.874 175.566 174.700 -0.013 0.000 1.040 14 T CA 0.425 62.519 62.100 -0.010 0.000 1.107 14 T CB 0.010 68.873 68.868 -0.008 0.000 0.932 14 T HN 0.662 nan 8.240 nan 0.000 0.474 15 T N -0.335 114.212 114.554 -0.010 0.000 2.916 15 T HA 0.821 5.166 4.350 -0.009 0.000 0.292 15 T C -1.039 173.655 174.700 -0.010 0.000 1.055 15 T CA -0.634 61.459 62.100 -0.012 0.000 1.009 15 T CB 2.044 70.907 68.868 -0.009 0.000 1.118 15 T HN 0.680 nan 8.240 nan 0.000 0.497 16 A N 1.351 124.164 122.820 -0.012 0.000 2.540 16 A HA 0.723 5.037 4.320 -0.009 0.000 0.297 16 A C -0.285 177.294 177.584 -0.008 0.000 1.056 16 A CA -0.876 51.156 52.037 -0.009 0.000 0.700 16 A CB 1.517 20.512 19.000 -0.009 0.000 1.280 16 A HN 0.842 nan 8.150 nan 0.000 0.398 17 S N 0.146 115.843 115.700 -0.005 0.000 2.646 17 S HA 0.498 4.962 4.470 -0.009 0.000 0.276 17 S C 0.407 175.006 174.600 -0.002 0.000 1.222 17 S CA -0.596 57.602 58.200 -0.004 0.000 1.014 17 S CB 1.374 64.573 63.200 -0.002 0.000 0.991 17 S HN 0.847 nan 8.310 nan 0.000 0.533 18 V N 2.236 122.149 119.914 -0.002 0.000 2.625 18 V HA 0.271 4.386 4.120 -0.009 0.000 0.305 18 V C 1.509 177.605 176.094 0.004 0.000 1.055 18 V CA 1.690 63.991 62.300 0.001 0.000 1.209 18 V CB -0.472 31.352 31.823 0.001 0.000 0.877 18 V HN 1.296 nan 8.190 nan 0.000 0.489 19 G N 3.272 112.076 108.800 0.006 0.000 2.213 19 G HA2 -0.176 3.779 3.960 -0.009 0.000 0.226 19 G HA3 -0.176 3.779 3.960 -0.009 0.000 0.226 19 G C 0.091 174.996 174.900 0.008 0.000 0.992 19 G CA 0.109 45.214 45.100 0.008 0.000 0.632 19 G HN 0.650 nan 8.290 nan 0.000 0.511 20 E N 0.265 120.469 120.200 0.008 0.000 2.371 20 E HA 0.497 4.841 4.350 -0.009 0.000 0.257 20 E C 0.135 176.743 176.600 0.015 0.000 1.134 20 E CA -0.441 55.964 56.400 0.008 0.000 0.919 20 E CB 0.904 30.607 29.700 0.006 0.000 1.025 20 E HN 0.170 nan 8.360 nan 0.000 0.438 21 I N 1.897 122.476 120.570 0.015 0.000 2.377 21 I HA 0.211 4.375 4.170 -0.009 0.000 0.293 21 I C -0.208 175.926 176.117 0.029 0.000 0.987 21 I CA -0.513 60.801 61.300 0.022 0.000 1.185 21 I CB 1.231 39.237 38.000 0.009 0.000 1.341 21 I HN 0.186 nan 8.210 nan 0.000 0.455 22 V N 6.706 126.654 119.914 0.057 0.000 2.448 22 V HA 0.484 4.598 4.120 -0.009 0.000 0.295 22 V C -0.103 176.051 176.094 0.100 0.000 1.025 22 V CA -0.082 62.256 62.300 0.063 0.000 0.859 22 V CB 1.960 33.809 31.823 0.043 0.000 0.988 22 V HN 0.884 nan 8.190 nan 0.000 0.431 23 T N 7.024 121.613 114.554 0.058 0.000 2.744 23 T HA 0.658 5.003 4.350 -0.009 0.000 0.291 23 T C 0.033 174.771 174.700 0.062 0.000 0.957 23 T CA 0.072 62.196 62.100 0.040 0.000 1.002 23 T CB 1.220 70.094 68.868 0.010 0.000 0.919 23 T HN 1.047 nan 8.240 nan 0.000 0.468 24 A N 3.211 126.081 122.820 0.083 0.000 2.249 24 A HA 0.637 4.952 4.320 -0.009 0.000 0.314 24 A C 0.267 177.886 177.584 0.059 0.000 1.290 24 A CA -0.671 51.423 52.037 0.095 0.000 0.893 24 A CB 0.482 19.598 19.000 0.194 0.000 1.165 24 A HN 0.675 nan 8.150 nan 0.000 0.530 25 S N 2.083 117.816 115.700 0.055 0.000 2.429 25 S HA 0.459 4.924 4.470 -0.009 0.000 0.302 25 S C -0.325 174.328 174.600 0.089 0.000 1.115 25 S CA -0.252 57.983 58.200 0.057 0.000 1.095 25 S CB 0.551 63.775 63.200 0.039 0.000 0.987 25 S HN 0.529 nan 8.310 nan 0.000 0.474 26 I N 4.245 124.893 120.570 0.130 0.000 2.308 26 I HA 0.187 4.352 4.170 -0.009 0.000 0.293 26 I C 0.244 176.430 176.117 0.114 0.000 1.078 26 I CA 0.225 61.644 61.300 0.198 0.000 1.292 26 I CB -0.060 38.154 38.000 0.357 0.000 1.423 26 I HN 0.553 nan 8.210 nan 0.000 0.493 27 N N 7.397 126.145 118.700 0.081 0.000 2.408 27 N HA 0.630 5.365 4.740 -0.009 0.000 0.280 27 N C -0.604 174.885 175.510 -0.036 0.000 1.002 27 N CA -0.787 52.270 53.050 0.013 0.000 0.907 27 N CB 1.989 40.486 38.487 0.017 0.000 1.161 27 N HN 0.503 nan 8.380 nan 0.000 0.488 28 I N -1.378 119.113 120.570 -0.132 0.000 2.707 28 I HA 0.574 4.738 4.170 -0.009 0.000 0.309 28 I C -0.667 175.352 176.117 -0.162 0.000 1.001 28 I CA -0.718 60.451 61.300 -0.218 0.000 1.129 28 I CB 1.871 39.578 38.000 -0.487 0.000 1.308 28 I HN 0.335 nan 8.210 nan 0.000 0.466 29 K N 3.826 124.141 120.400 -0.142 0.000 2.565 29 K HA 0.303 4.617 4.320 -0.009 0.000 0.249 29 K C -0.896 175.653 176.600 -0.086 0.000 0.958 29 K CA -0.529 55.706 56.287 -0.087 0.000 0.806 29 K CB 0.901 33.376 32.500 -0.041 0.000 1.194 29 K HN 0.863 nan 8.250 nan 0.000 0.434 30 N N 3.012 121.665 118.700 -0.077 0.000 2.725 30 N HA -0.177 4.558 4.740 -0.009 0.000 0.251 30 N C -0.766 174.702 175.510 -0.071 0.000 1.031 30 N CA 0.794 53.809 53.050 -0.059 0.000 0.720 30 N CB -0.747 37.721 38.487 -0.032 0.000 0.930 30 N HN 0.503 nan 8.380 nan 0.000 0.543 31 I N 1.059 121.560 120.570 -0.114 0.000 2.291 31 I HA 0.076 4.240 4.170 -0.009 0.000 0.292 31 I C 0.948 177.037 176.117 -0.047 0.000 1.064 31 I CA -0.105 61.130 61.300 -0.108 0.000 1.269 31 I CB 0.196 38.063 38.000 -0.223 0.000 1.418 31 I HN -0.070 nan 8.210 nan 0.000 0.485 32 T N 6.812 121.331 114.554 -0.058 0.000 2.829 32 T HA 0.014 4.358 4.350 -0.009 0.000 0.293 32 T C 0.934 175.522 174.700 -0.186 0.000 0.970 32 T CA 0.292 62.324 62.100 -0.115 0.000 1.168 32 T CB -0.495 68.318 68.868 -0.091 0.000 0.911 32 T HN 0.664 nan 8.240 nan 0.000 0.535 33 N N 0.446 118.918 118.700 -0.379 0.000 2.708 33 N HA -0.202 4.532 4.740 -0.009 0.000 0.249 33 N C -0.298 175.059 175.510 -0.255 0.000 1.097 33 N CA -0.061 52.532 53.050 -0.761 0.000 0.710 33 N CB -1.383 36.361 38.487 -1.238 0.000 1.032 33 N HN 0.671 nan 8.380 nan 0.000 0.551 34 F N 1.479 121.341 119.950 -0.147 0.000 2.623 34 F HA -0.015 4.507 4.527 -0.008 0.000 0.383 34 F C 1.528 177.459 175.800 0.217 0.000 1.077 34 F CA 1.168 59.172 58.000 0.007 0.000 1.268 34 F CB 0.606 39.591 39.000 -0.026 0.000 1.053 34 F HN 0.173 nan 8.300 nan 0.000 0.571 35 S N 3.248 118.623 115.700 -0.542 0.000 2.687 35 S HA 0.614 5.079 4.470 -0.009 0.000 0.247 35 S C 0.252 174.341 174.600 -0.852 0.000 1.050 35 S CA 0.130 58.072 58.200 -0.431 0.000 1.063 35 S CB 0.217 63.441 63.200 0.039 0.000 1.039 35 S HN 1.278 nan 8.310 nan 0.000 0.580 36 G N 0.192 108.192 108.800 -1.332 0.000 2.320 36 G HA2 0.437 4.392 3.960 -0.009 0.000 0.297 36 G HA3 0.437 4.392 3.960 -0.009 0.000 0.297 36 G C -1.152 173.634 174.900 -0.191 0.000 1.344 36 G CA -0.135 44.559 45.100 -0.676 0.000 0.851 36 G HN 1.286 nan 8.290 nan 0.000 0.567 37 C N -1.671 117.709 119.300 0.133 0.000 3.288 37 C HA 0.910 5.364 4.460 -0.009 0.000 0.318 37 C C -0.923 174.143 174.990 0.126 0.000 1.356 37 C CA -1.051 58.066 59.018 0.165 0.000 1.359 37 C CB 1.172 29.007 27.740 0.159 0.000 1.688 37 C HN 1.021 nan 8.230 nan 0.000 0.467 38 Q N 1.111 120.913 119.800 0.003 0.000 2.330 38 Q HA 0.810 5.144 4.340 -0.009 0.000 0.269 38 Q C -1.414 174.406 176.000 -0.301 0.000 1.022 38 Q CA -0.436 55.307 55.803 -0.100 0.000 0.796 38 Q CB 2.360 31.108 28.738 0.018 0.000 1.271 38 Q HN 0.700 nan 8.270 nan 0.000 0.450 39 L N 1.896 122.796 121.223 -0.538 0.000 2.408 39 L HA 0.514 4.848 4.340 -0.009 0.000 0.268 39 L C -0.528 176.155 176.870 -0.311 0.000 0.986 39 L CA -0.720 53.786 54.840 -0.556 0.000 0.820 39 L CB 2.100 43.707 42.059 -0.755 0.000 1.303 39 L HN 0.615 nan 8.230 nan 0.000 0.411 40 N N 4.014 122.691 118.700 -0.038 0.000 2.558 40 N HA 0.436 5.171 4.740 -0.009 0.000 0.242 40 N C -1.368 174.329 175.510 0.311 0.000 0.979 40 N CA -0.406 52.713 53.050 0.114 0.000 0.931 40 N CB 1.074 39.603 38.487 0.070 0.000 1.122 40 N HN 0.610 nan 8.380 nan 0.000 0.508 41 M N 2.486 122.290 119.600 0.340 0.000 2.238 41 M HA 0.232 4.706 4.480 -0.009 0.000 0.350 41 M C -0.433 176.003 176.300 0.228 0.000 1.138 41 M CA -0.613 54.871 55.300 0.308 0.000 1.040 41 M CB 1.504 34.328 32.600 0.374 0.000 1.639 41 M HN 0.242 nan 8.290 nan 0.000 0.451 42 K N 4.069 124.543 120.400 0.123 0.000 2.274 42 K HA 0.518 4.832 4.320 -0.009 0.000 0.262 42 K C -1.755 174.877 176.600 0.053 0.000 0.961 42 K CA -0.315 55.997 56.287 0.043 0.000 0.833 42 K CB 0.908 33.403 32.500 -0.009 0.000 1.102 42 K HN 0.497 nan 8.250 nan 0.000 0.436 43 Y N -0.493 119.781 120.300 -0.044 0.000 2.634 43 Y HA 0.555 5.099 4.550 -0.009 0.000 0.340 43 Y C -0.860 174.981 175.900 -0.098 0.000 1.058 43 Y CA -1.469 56.549 58.100 -0.136 0.000 1.081 43 Y CB 1.134 39.430 38.460 -0.273 0.000 1.295 43 Y HN 0.444 nan 8.280 nan 0.000 0.487 44 D N 2.975 123.347 120.400 -0.047 0.000 2.380 44 D HA 0.276 4.910 4.640 -0.009 0.000 0.230 44 D C -1.871 174.443 176.300 0.023 0.000 1.154 44 D CA -2.765 51.186 54.000 -0.081 0.000 0.859 44 D CB 1.535 42.306 40.800 -0.049 0.000 1.045 44 D HN 0.419 nan 8.370 nan 0.000 0.495 45 P HA -0.017 nan 4.420 nan 0.000 0.237 45 P C 0.785 178.134 177.300 0.081 0.000 1.178 45 P CA 0.317 63.477 63.100 0.099 0.000 0.766 45 P CB 0.324 32.017 31.700 -0.011 0.000 0.876 46 A N -0.377 122.460 122.820 0.029 0.000 2.072 46 A HA 0.061 4.375 4.320 -0.009 0.000 0.216 46 A C 2.110 179.707 177.584 0.023 0.000 1.156 46 A CA 1.019 53.069 52.037 0.021 0.000 0.701 46 A CB -0.809 18.191 19.000 0.000 0.000 0.816 46 A HN 0.103 nan 8.150 nan 0.000 0.458 47 V N -0.894 119.034 119.914 0.023 0.000 3.048 47 V HA 0.272 4.386 4.120 -0.009 0.000 0.241 47 V C 0.481 176.574 176.094 -0.000 0.000 1.129 47 V CA 0.575 62.876 62.300 0.001 0.000 1.128 47 V CB -0.104 31.703 31.823 -0.027 0.000 0.849 47 V HN 0.365 nan 8.190 nan 0.000 0.475 48 L N 0.729 121.968 121.223 0.027 0.000 2.370 48 L HA 0.711 5.045 4.340 -0.009 0.000 0.266 48 L C -0.854 176.091 176.870 0.126 0.000 1.002 48 L CA -0.528 54.306 54.840 -0.011 0.000 0.818 48 L CB 2.019 43.858 42.059 -0.367 0.000 1.325 48 L HN 0.112 nan 8.230 nan 0.000 0.418 49 Q N 4.285 124.168 119.800 0.138 0.000 2.309 49 Q HA 0.456 4.790 4.340 -0.009 0.000 0.270 49 Q C -2.700 173.298 176.000 -0.003 0.000 1.023 49 Q CA -1.765 54.101 55.803 0.105 0.000 0.758 49 Q CB 2.317 31.099 28.738 0.073 0.000 1.247 49 Q HN 0.161 nan 8.270 nan 0.000 0.455 50 P HA 0.153 nan 4.420 nan 0.000 0.276 50 P C -0.876 176.149 177.300 -0.457 0.000 1.230 50 P CA -0.190 62.422 63.100 -0.813 0.000 0.776 50 P CB 1.055 31.886 31.700 -1.447 0.000 0.888 51 V N -0.219 119.512 119.914 -0.306 0.000 3.007 51 V HA 0.680 4.794 4.120 -0.009 0.000 0.311 51 V C 0.326 176.531 176.094 0.184 0.000 1.120 51 V CA -0.901 61.430 62.300 0.051 0.000 0.980 51 V CB 1.251 33.075 31.823 0.000 0.000 1.033 51 V HN 0.677 nan 8.190 nan 0.000 0.429 52 T N -0.031 114.630 114.554 0.179 0.000 2.726 52 T HA 0.234 4.579 4.350 -0.009 0.000 0.294 52 T C 1.530 176.237 174.700 0.011 0.000 1.013 52 T CA 0.399 62.535 62.100 0.060 0.000 0.996 52 T CB 0.878 69.714 68.868 -0.053 0.000 1.016 52 T HN 1.812 nan 8.240 nan 0.000 0.529 53 S N 0.123 115.812 115.700 -0.018 0.000 2.440 53 S HA -0.141 4.323 4.470 -0.009 0.000 0.238 53 S C 1.822 176.412 174.600 -0.016 0.000 1.010 53 S CA 1.021 59.209 58.200 -0.021 0.000 0.972 53 S CB -1.046 62.137 63.200 -0.028 0.000 0.774 53 S HN 1.060 nan 8.310 nan 0.000 0.501 54 S N -0.183 115.507 115.700 -0.017 0.000 2.614 54 S HA 0.538 5.002 4.470 -0.009 0.000 0.230 54 S C 1.345 175.942 174.600 -0.005 0.000 0.952 54 S CA 0.212 58.404 58.200 -0.013 0.000 0.949 54 S CB -0.365 62.824 63.200 -0.018 0.000 0.786 54 S HN 1.457 nan 8.310 nan 0.000 0.478 55 G N 0.437 109.237 108.800 0.001 0.000 2.159 55 G HA2 -0.245 3.710 3.960 -0.009 0.000 0.256 55 G HA3 -0.245 3.710 3.960 -0.009 0.000 0.256 55 G C 0.011 174.922 174.900 0.019 0.000 0.977 55 G CA 0.047 45.151 45.100 0.008 0.000 0.652 55 G HN 0.727 nan 8.290 nan 0.000 0.531 56 V N 1.284 121.211 119.914 0.021 0.000 2.530 56 V HA 0.638 4.752 4.120 -0.009 0.000 0.282 56 V C 1.206 177.345 176.094 0.075 0.000 1.048 56 V CA -0.275 62.042 62.300 0.028 0.000 0.997 56 V CB 1.189 33.013 31.823 0.002 0.000 0.987 56 V HN 1.159 nan 8.190 nan 0.000 0.477 57 A N 4.877 127.744 122.820 0.079 0.000 2.540 57 A HA 0.311 4.626 4.320 -0.009 0.000 0.239 57 A C -0.283 177.418 177.584 0.195 0.000 1.061 57 A CA -0.013 52.100 52.037 0.126 0.000 0.758 57 A CB -0.287 18.766 19.000 0.089 0.000 0.991 57 A HN 0.636 nan 8.150 nan 0.000 0.502 58 Y N 1.293 121.582 120.300 -0.019 0.000 2.578 58 Y HA 0.270 4.815 4.550 -0.008 0.000 0.339 58 Y C 1.687 177.599 175.900 0.020 0.000 1.231 58 Y CA 0.817 58.911 58.100 -0.010 0.000 1.461 58 Y CB 0.476 38.930 38.460 -0.009 0.000 1.323 58 Y HN 0.865 nan 8.280 nan 0.000 0.590 59 T N -1.343 113.279 114.554 0.114 0.000 2.841 59 T HA 0.304 4.649 4.350 -0.009 0.000 0.276 59 T C 1.165 175.924 174.700 0.098 0.000 1.003 59 T CA -0.959 61.194 62.100 0.089 0.000 0.995 59 T CB 1.419 70.309 68.868 0.036 0.000 1.260 59 T HN 0.592 nan 8.240 nan 0.000 0.581 60 K N 0.247 120.695 120.400 0.080 0.000 2.074 60 K HA -0.145 4.170 4.320 -0.009 0.000 0.209 60 K C 2.006 178.650 176.600 0.073 0.000 1.048 60 K CA 2.000 58.338 56.287 0.086 0.000 0.926 60 K CB -0.530 32.009 32.500 0.065 0.000 0.713 60 K HN 0.674 nan 8.250 nan 0.000 0.444 61 S N -0.357 115.363 115.700 0.033 0.000 2.575 61 S HA 0.047 4.512 4.470 -0.009 0.000 0.215 61 S C 0.151 174.726 174.600 -0.042 0.000 0.966 61 S CA -0.451 57.755 58.200 0.011 0.000 0.911 61 S CB 0.114 63.314 63.200 -0.000 0.000 0.780 61 S HN 0.097 nan 8.310 nan 0.000 0.514 62 T N 4.868 119.365 114.554 -0.095 0.000 2.834 62 T HA 0.285 4.630 4.350 -0.009 0.000 0.298 62 T C 0.129 174.641 174.700 -0.314 0.000 0.966 62 T CA -0.049 61.869 62.100 -0.302 0.000 1.141 62 T CB 0.325 68.819 68.868 -0.624 0.000 0.905 62 T HN 0.233 nan 8.240 nan 0.000 0.535 63 M N 4.041 123.458 119.600 -0.305 0.000 2.288 63 M HA 0.340 4.815 4.480 -0.009 0.000 0.334 63 M C -2.012 174.058 176.300 -0.383 0.000 1.150 63 M CA -2.984 52.156 55.300 -0.267 0.000 1.118 63 M CB 0.072 32.565 32.600 -0.179 0.000 1.501 63 M HN 0.287 nan 8.290 nan 0.000 0.462 64 P HA 0.150 nan 4.420 nan 0.000 0.271 64 P C 0.122 177.296 177.300 -0.211 0.000 1.244 64 P CA -0.268 62.671 63.100 -0.268 0.000 0.793 64 P CB 0.217 31.616 31.700 -0.500 0.000 0.984 65 G N -0.394 108.332 108.800 -0.123 0.000 2.606 65 G HA2 0.416 4.370 3.960 -0.009 0.000 0.252 65 G HA3 0.416 4.370 3.960 -0.009 0.000 0.252 65 G C -0.379 174.475 174.900 -0.076 0.000 1.206 65 G CA -0.193 44.851 45.100 -0.093 0.000 0.861 65 G HN 0.624 nan 8.290 nan 0.000 0.561 66 A N 0.007 122.798 122.820 -0.048 0.000 2.462 66 A HA 0.604 4.918 4.320 -0.009 0.000 0.243 66 A C 1.071 178.653 177.584 -0.004 0.000 1.076 66 A CA 0.526 52.551 52.037 -0.019 0.000 0.773 66 A CB 0.306 19.302 19.000 -0.006 0.000 1.010 66 A HN 1.215 nan 8.150 nan 0.000 0.493 67 G N -0.108 108.701 108.800 0.016 0.000 3.075 67 G HA2 0.395 4.350 3.960 -0.009 0.000 0.156 67 G HA3 0.395 4.350 3.960 -0.009 0.000 0.156 67 G C 0.937 175.860 174.900 0.039 0.000 1.403 67 G CA 0.684 45.800 45.100 0.027 0.000 1.033 67 G HN 1.130 nan 8.290 nan 0.000 0.589 68 T N -1.807 112.777 114.554 0.049 0.000 3.001 68 T HA 0.379 4.724 4.350 -0.009 0.000 0.251 68 T C 0.918 175.672 174.700 0.090 0.000 1.040 68 T CA 0.431 62.566 62.100 0.059 0.000 0.985 68 T CB -0.437 68.459 68.868 0.047 0.000 1.011 68 T HN 0.626 nan 8.240 nan 0.000 0.509 69 I N -2.387 118.245 120.570 0.104 0.000 3.239 69 I HA 0.579 4.743 4.170 -0.009 0.000 0.314 69 I C -0.308 175.905 176.117 0.161 0.000 1.126 69 I CA -2.011 59.388 61.300 0.164 0.000 0.973 69 I CB 1.593 39.701 38.000 0.179 0.000 1.252 69 I HN -0.084 nan 8.210 nan 0.000 0.463 70 L N 0.708 122.051 121.223 0.199 0.000 3.843 70 L HA -0.209 4.125 4.340 -0.009 0.000 0.411 70 L C 0.033 176.992 176.870 0.147 0.000 1.205 70 L CA 0.256 55.112 54.840 0.027 0.000 0.945 70 L CB -1.902 40.097 42.059 -0.101 0.000 1.929 70 L HN 0.779 nan 8.230 nan 0.000 0.934 71 N N -1.197 117.648 118.700 0.241 0.000 2.184 71 N HA 0.129 4.864 4.740 -0.009 0.000 0.206 71 N C 0.410 176.019 175.510 0.164 0.000 1.151 71 N CA 0.134 53.283 53.050 0.165 0.000 0.878 71 N CB 0.794 39.346 38.487 0.107 0.000 1.014 71 N HN 0.210 nan 8.380 nan 0.000 0.512 72 S N 0.551 116.411 115.700 0.268 0.000 2.610 72 S HA 0.095 4.560 4.470 -0.009 0.000 0.273 72 S C 0.102 174.626 174.600 -0.127 0.000 1.274 72 S CA -0.467 57.740 58.200 0.011 0.000 1.023 72 S CB 1.640 64.816 63.200 -0.040 0.000 0.962 72 S HN 0.068 nan 8.310 nan 0.000 0.523 73 D N 1.322 121.513 120.400 -0.349 0.000 2.688 73 D HA 0.141 4.775 4.640 -0.009 0.000 0.228 73 D C -0.897 175.106 176.300 -0.495 0.000 1.116 73 D CA -0.199 53.622 54.000 -0.298 0.000 1.023 73 D CB -0.784 39.884 40.800 -0.219 0.000 1.100 73 D HN 0.409 nan 8.370 nan 0.000 0.487 74 F N 1.299 121.115 119.950 -0.222 0.000 2.986 74 F HA 0.181 4.702 4.527 -0.010 0.000 0.297 74 F C 0.966 176.728 175.800 -0.064 0.000 1.210 74 F CA -0.895 56.955 58.000 -0.251 0.000 1.346 74 F CB -0.462 38.159 39.000 -0.632 0.000 1.007 74 F HN 0.024 nan 8.300 nan 0.000 0.512 75 N N 2.133 120.885 118.700 0.086 0.000 2.608 75 N HA -0.244 4.490 4.740 -0.009 0.000 0.273 75 N C -0.709 174.883 175.510 0.136 0.000 1.133 75 N CA 0.034 53.135 53.050 0.084 0.000 0.726 75 N CB -0.878 37.644 38.487 0.059 0.000 0.890 75 N HN 0.377 nan 8.380 nan 0.000 0.548 76 L N 1.612 122.934 121.223 0.165 0.000 2.462 76 L HA 0.210 4.545 4.340 -0.009 0.000 0.272 76 L C 1.013 177.918 176.870 0.058 0.000 1.166 76 L CA 0.356 55.286 54.840 0.150 0.000 0.880 76 L CB 0.389 42.531 42.059 0.138 0.000 1.142 76 L HN 0.405 nan 8.230 nan 0.000 0.473 77 R N 4.969 125.483 120.500 0.024 0.000 2.229 77 R HA 0.382 4.716 4.340 -0.009 0.000 0.328 77 R C -1.105 175.200 176.300 0.008 0.000 1.009 77 R CA -0.421 55.682 56.100 0.004 0.000 0.864 77 R CB 0.620 30.909 30.300 -0.018 0.000 1.085 77 R HN 0.706 nan 8.270 nan 0.000 0.453 78 Q N 3.551 123.362 119.800 0.019 0.000 2.309 78 Q HA 0.393 4.728 4.340 -0.009 0.000 0.270 78 Q C -1.484 174.541 176.000 0.042 0.000 1.023 78 Q CA -0.868 54.958 55.803 0.038 0.000 0.758 78 Q CB 2.828 31.577 28.738 0.019 0.000 1.247 78 Q HN 0.365 nan 8.270 nan 0.000 0.455 79 V N 1.282 121.241 119.914 0.074 0.000 2.623 79 V HA 0.784 4.899 4.120 -0.009 0.000 0.304 79 V C -0.814 175.354 176.094 0.123 0.000 1.054 79 V CA -0.695 61.648 62.300 0.072 0.000 0.882 79 V CB 1.743 33.598 31.823 0.054 0.000 1.002 79 V HN 0.820 nan 8.190 nan 0.000 0.424 80 A N 2.761 125.646 122.820 0.109 0.000 2.356 80 A HA 0.883 5.197 4.320 -0.009 0.000 0.323 80 A C -0.930 176.726 177.584 0.120 0.000 1.119 80 A CA -0.396 51.736 52.037 0.157 0.000 0.790 80 A CB 1.623 20.703 19.000 0.134 0.000 1.273 80 A HN 0.756 nan 8.150 nan 0.000 0.452 81 D N 1.211 121.697 120.400 0.143 0.000 2.586 81 D HA 0.196 4.831 4.640 -0.009 0.000 0.254 81 D C -1.084 175.298 176.300 0.137 0.000 1.248 81 D CA -0.324 53.744 54.000 0.112 0.000 0.843 81 D CB 0.057 40.910 40.800 0.087 0.000 1.332 81 D HN 0.439 nan 8.370 nan 0.000 0.523 82 N N 1.134 119.927 118.700 0.155 0.000 2.508 82 N HA 0.265 5.000 4.740 -0.009 0.000 0.285 82 N C -0.694 174.903 175.510 0.144 0.000 1.144 82 N CA -0.293 52.871 53.050 0.190 0.000 0.978 82 N CB 1.433 40.075 38.487 0.257 0.000 1.180 82 N HN 0.280 nan 8.380 nan 0.000 0.484 83 D N 1.995 122.475 120.400 0.134 0.000 2.446 83 D HA 0.158 4.792 4.640 -0.009 0.000 0.251 83 D C 0.564 176.917 176.300 0.089 0.000 1.137 83 D CA -0.447 53.607 54.000 0.090 0.000 0.890 83 D CB 0.646 41.477 40.800 0.051 0.000 1.071 83 D HN 0.150 nan 8.370 nan 0.000 0.528 84 L N 2.475 123.769 121.223 0.117 0.000 2.376 84 L HA 0.019 4.353 4.340 -0.009 0.000 0.219 84 L C 1.911 178.825 176.870 0.074 0.000 1.133 84 L CA 0.959 55.884 54.840 0.142 0.000 0.816 84 L CB -0.580 41.578 42.059 0.165 0.000 0.933 84 L HN 0.446 nan 8.230 nan 0.000 0.449 85 E N 0.079 120.302 120.200 0.039 0.000 2.230 85 E HA -0.089 4.256 4.350 -0.009 0.000 0.192 85 E C 1.851 178.433 176.600 -0.030 0.000 0.987 85 E CA 0.558 56.965 56.400 0.013 0.000 0.841 85 E CB 0.235 29.945 29.700 0.017 0.000 0.783 85 E HN 0.462 nan 8.360 nan 0.000 0.481 86 K N -0.527 119.842 120.400 -0.053 0.000 2.352 86 K HA 0.127 4.441 4.320 -0.009 0.000 0.194 86 K C 0.662 177.124 176.600 -0.230 0.000 1.038 86 K CA 0.554 56.781 56.287 -0.100 0.000 1.023 86 K CB 0.771 33.233 32.500 -0.062 0.000 0.840 86 K HN 0.144 nan 8.250 nan 0.000 0.519 87 G N 2.285 110.891 108.800 -0.324 0.000 2.303 87 G HA2 -0.216 3.739 3.960 -0.009 0.000 0.260 87 G HA3 -0.216 3.739 3.960 -0.009 0.000 0.260 87 G C -0.340 174.165 174.900 -0.659 0.000 1.106 87 G CA -0.345 44.187 45.100 -0.947 0.000 0.900 87 G HN 0.177 nan 8.290 nan 0.000 0.495 88 I N 0.331 120.814 120.570 -0.144 0.000 2.436 88 I HA 0.468 4.632 4.170 -0.009 0.000 0.289 88 I C 0.374 176.641 176.117 0.250 0.000 1.010 88 I CA -0.935 60.404 61.300 0.065 0.000 1.098 88 I CB 1.697 39.726 38.000 0.048 0.000 1.266 88 I HN 0.008 nan 8.210 nan 0.000 0.434 89 L N 6.434 127.874 121.223 0.362 0.000 2.280 89 L HA 0.480 4.814 4.340 -0.009 0.000 0.287 89 L C -0.281 176.820 176.870 0.385 0.000 1.023 89 L CA -0.384 54.711 54.840 0.425 0.000 0.819 89 L CB 1.107 43.469 42.059 0.504 0.000 1.212 89 L HN 0.582 nan 8.230 nan 0.000 0.420 90 N N 4.922 123.819 118.700 0.329 0.000 2.442 90 N HA 0.495 5.229 4.740 -0.009 0.000 0.274 90 N C -1.518 174.158 175.510 0.275 0.000 1.002 90 N CA -0.296 52.879 53.050 0.208 0.000 0.910 90 N CB 1.703 40.264 38.487 0.123 0.000 1.244 90 N HN 0.418 nan 8.380 nan 0.000 0.492 91 F N 0.106 120.130 119.950 0.123 0.000 2.601 91 F HA 0.638 5.159 4.527 -0.010 0.000 0.309 91 F C -0.990 174.860 175.800 0.084 0.000 1.089 91 F CA -0.863 57.196 58.000 0.097 0.000 0.940 91 F CB 1.227 40.288 39.000 0.103 0.000 1.273 91 F HN 0.037 nan 8.300 nan 0.000 0.450 92 S N 2.167 117.993 115.700 0.210 0.000 2.473 92 S HA 0.622 5.087 4.470 -0.009 0.000 0.307 92 S C -1.176 173.531 174.600 0.178 0.000 1.094 92 S CA -0.870 57.408 58.200 0.131 0.000 1.070 92 S CB 1.554 64.801 63.200 0.079 0.000 1.019 92 S HN 0.721 nan 8.310 nan 0.000 0.480 93 K N 1.821 122.312 120.400 0.151 0.000 2.652 93 K HA 0.678 4.993 4.320 -0.009 0.000 0.249 93 K C -1.668 174.906 176.600 -0.043 0.000 0.986 93 K CA -0.379 55.963 56.287 0.093 0.000 0.867 93 K CB 1.039 33.655 32.500 0.193 0.000 1.201 93 K HN 0.771 nan 8.250 nan 0.000 0.450 94 A N 3.745 126.486 122.820 -0.132 0.000 2.566 94 A HA 0.383 4.697 4.320 -0.009 0.000 0.297 94 A C -1.786 175.676 177.584 -0.203 0.000 1.059 94 A CA -0.726 51.156 52.037 -0.258 0.000 0.691 94 A CB 0.558 19.422 19.000 -0.227 0.000 1.282 94 A HN 0.652 nan 8.150 nan 0.000 0.401 95 Y N 1.436 121.618 120.300 -0.197 0.000 2.526 95 Y HA 0.223 4.770 4.550 -0.004 0.000 0.330 95 Y C 1.471 177.291 175.900 -0.132 0.000 1.156 95 Y CA -0.129 57.870 58.100 -0.167 0.000 1.419 95 Y CB 0.957 39.207 38.460 -0.351 0.000 1.250 95 Y HN 0.380 nan 8.280 nan 0.000 0.540 96 V N 0.832 120.813 119.914 0.112 0.000 2.795 96 V HA -0.112 4.002 4.120 -0.009 0.000 0.243 96 V C 0.860 176.978 176.094 0.041 0.000 1.069 96 V CA 0.836 63.157 62.300 0.034 0.000 1.089 96 V CB 0.220 32.056 31.823 0.022 0.000 0.756 96 V HN 0.638 nan 8.190 nan 0.000 0.471 97 S N 1.464 117.213 115.700 0.081 0.000 4.175 97 S HA 0.266 4.731 4.470 -0.009 0.000 0.193 97 S C 1.267 175.885 174.600 0.030 0.000 1.373 97 S CA -0.001 58.243 58.200 0.075 0.000 0.908 97 S CB -0.337 62.950 63.200 0.146 0.000 1.547 97 S HN 0.337 nan 8.310 nan 0.000 0.440 98 L N 0.675 121.902 121.223 0.006 0.000 2.217 98 L HA -0.098 4.237 4.340 -0.009 0.000 0.211 98 L C 2.438 179.248 176.870 -0.099 0.000 1.107 98 L CA 0.889 55.728 54.840 -0.001 0.000 0.783 98 L CB -0.340 41.733 42.059 0.023 0.000 0.919 98 L HN 0.385 nan 8.230 nan 0.000 0.442 99 D N 0.501 120.846 120.400 -0.093 0.000 2.092 99 D HA -0.240 4.395 4.640 -0.009 0.000 0.193 99 D C 1.713 177.921 176.300 -0.152 0.000 0.994 99 D CA 1.648 55.569 54.000 -0.132 0.000 0.828 99 D CB 0.064 40.816 40.800 -0.078 0.000 0.963 99 D HN 0.156 nan 8.370 nan 0.000 0.450 100 D N -1.095 119.265 120.400 -0.066 0.000 2.117 100 D HA -0.183 4.451 4.640 -0.009 0.000 0.197 100 D C 1.833 178.019 176.300 -0.190 0.000 0.987 100 D CA 0.756 54.754 54.000 -0.003 0.000 0.829 100 D CB -0.590 40.335 40.800 0.209 0.000 0.961 100 D HN 0.327 nan 8.370 nan 0.000 0.460 101 Y N 2.060 121.970 120.300 -0.651 0.000 2.128 101 Y HA -0.174 4.368 4.550 -0.012 0.000 0.284 101 Y C 2.289 177.816 175.900 -0.621 0.000 1.154 101 Y CA 1.558 59.018 58.100 -1.066 0.000 1.149 101 Y CB -0.183 37.765 38.460 -0.853 0.000 0.976 101 Y HN -0.146 nan 8.280 nan 0.000 0.505 102 R N -1.093 118.953 120.500 -0.757 0.000 2.105 102 R HA -0.146 4.189 4.340 -0.009 0.000 0.239 102 R C 2.114 177.940 176.300 -0.789 0.000 1.135 102 R CA 1.882 57.175 56.100 -1.344 0.000 0.967 102 R CB -0.745 28.809 30.300 -1.243 0.000 0.861 102 R HN 0.307 nan 8.270 nan 0.000 0.442 103 T N 1.003 115.290 114.554 -0.446 0.000 2.788 103 T HA -0.128 4.217 4.350 -0.009 0.000 0.268 103 T C 1.935 176.538 174.700 -0.161 0.000 1.044 103 T CA 1.358 63.312 62.100 -0.243 0.000 1.139 103 T CB -0.217 68.567 68.868 -0.139 0.000 0.867 103 T HN 0.378 nan 8.240 nan 0.000 0.454 104 A N 1.199 123.932 122.820 -0.145 0.000 2.076 104 A HA 0.333 4.648 4.320 -0.009 0.000 0.220 104 A C 1.854 179.422 177.584 -0.027 0.000 1.160 104 A CA 1.421 53.443 52.037 -0.025 0.000 0.653 104 A CB -1.068 17.985 19.000 0.088 0.000 0.801 104 A HN 1.089 nan 8.150 nan 0.000 0.455 105 A N -2.586 120.181 122.820 -0.088 0.000 2.704 105 A HA 0.068 4.383 4.320 -0.009 0.000 0.299 105 A C 0.696 178.353 177.584 0.123 0.000 1.507 105 A CA 1.267 53.345 52.037 0.069 0.000 0.776 105 A CB -1.915 17.104 19.000 0.032 0.000 1.027 105 A HN 2.184 nan 8.150 nan 0.000 0.475 106 A N -0.004 122.882 122.820 0.109 0.000 3.410 106 A HA 0.623 4.938 4.320 -0.009 0.000 0.276 106 A C -1.816 175.809 177.584 0.068 0.000 0.995 106 A CA -0.400 51.689 52.037 0.086 0.000 0.934 106 A CB 0.474 19.536 19.000 0.103 0.000 1.191 106 A HN 0.551 nan 8.150 nan 0.000 0.511 107 P HA 0.136 nan 4.420 nan 0.000 0.268 107 P C -0.417 176.959 177.300 0.128 0.000 1.205 107 P CA 0.289 63.340 63.100 -0.082 0.000 0.771 107 P CB 0.725 32.133 31.700 -0.487 0.000 0.858 108 E N 1.871 122.290 120.200 0.364 0.000 1.892 108 E HA 0.034 4.378 4.350 -0.009 0.000 0.271 108 E C 0.850 177.598 176.600 0.245 0.000 1.146 108 E CA -0.058 56.538 56.400 0.326 0.000 1.096 108 E CB 0.109 30.078 29.700 0.449 0.000 1.155 108 E HN 0.433 nan 8.360 nan 0.000 0.458 109 Q N 0.417 120.274 119.800 0.095 0.000 2.389 109 Q HA 0.015 4.350 4.340 -0.009 0.000 0.204 109 Q C 0.224 176.169 176.000 -0.092 0.000 0.944 109 Q CA 0.752 56.555 55.803 0.001 0.000 0.908 109 Q CB 0.518 29.234 28.738 -0.037 0.000 1.002 109 Q HN 0.186 nan 8.270 nan 0.000 0.493 110 T N -0.108 114.415 114.554 -0.052 0.000 2.916 110 T HA 0.645 4.989 4.350 -0.009 0.000 0.298 110 T C -0.354 174.322 174.700 -0.040 0.000 1.031 110 T CA -0.106 61.952 62.100 -0.071 0.000 0.993 110 T CB 1.984 70.831 68.868 -0.035 0.000 1.045 110 T HN 0.394 nan 8.240 nan 0.000 0.454 111 G N 1.136 109.900 108.800 -0.060 0.000 2.369 111 G HA2 0.299 4.254 3.960 -0.009 0.000 0.295 111 G HA3 0.299 4.254 3.960 -0.009 0.000 0.295 111 G C -1.111 173.771 174.900 -0.030 0.000 1.298 111 G CA -0.909 44.179 45.100 -0.020 0.000 0.940 111 G HN 0.688 nan 8.290 nan 0.000 0.536 112 T N 1.229 115.787 114.554 0.007 0.000 2.727 112 T HA 0.423 4.767 4.350 -0.009 0.000 0.298 112 T C 1.776 176.499 174.700 0.039 0.000 0.942 112 T CA 0.359 62.472 62.100 0.021 0.000 0.997 112 T CB 1.236 70.122 68.868 0.030 0.000 0.917 112 T HN 1.612 nan 8.240 nan 0.000 0.487 113 V N 0.944 120.886 119.914 0.048 0.000 2.951 113 V HA 0.618 4.733 4.120 -0.009 0.000 0.255 113 V C 0.682 176.841 176.094 0.109 0.000 1.088 113 V CA 0.674 63.032 62.300 0.097 0.000 1.109 113 V CB -0.834 31.070 31.823 0.135 0.000 0.724 113 V HN 0.931 nan 8.190 nan 0.000 0.471 114 A N -0.969 121.906 122.820 0.092 0.000 2.594 114 A HA 0.739 5.053 4.320 -0.009 0.000 0.296 114 A C -1.281 176.315 177.584 0.020 0.000 1.056 114 A CA -0.269 51.784 52.037 0.026 0.000 0.693 114 A CB 1.750 20.745 19.000 -0.007 0.000 1.278 114 A HN 0.444 nan 8.150 nan 0.000 0.408 115 V N 1.211 121.103 119.914 -0.035 0.000 2.588 115 V HA 0.638 4.752 4.120 -0.009 0.000 0.304 115 V C -0.651 175.392 176.094 -0.085 0.000 1.042 115 V CA -0.565 61.716 62.300 -0.032 0.000 0.877 115 V CB 1.805 33.613 31.823 -0.026 0.000 0.996 115 V HN 0.832 nan 8.190 nan 0.000 0.425 116 V N 4.769 124.609 119.914 -0.122 0.000 2.444 116 V HA 0.472 4.587 4.120 -0.009 0.000 0.294 116 V C -0.131 175.707 176.094 -0.427 0.000 1.022 116 V CA -0.988 61.117 62.300 -0.325 0.000 0.850 116 V CB 1.769 33.302 31.823 -0.484 0.000 0.992 116 V HN 0.790 nan 8.190 nan 0.000 0.426 117 K N 4.350 124.489 120.400 -0.435 0.000 2.183 117 K HA 0.654 4.968 4.320 -0.009 0.000 0.274 117 K C -1.365 174.920 176.600 -0.526 0.000 1.009 117 K CA -0.208 55.888 56.287 -0.318 0.000 0.888 117 K CB 1.484 33.897 32.500 -0.144 0.000 1.078 117 K HN 0.483 nan 8.250 nan 0.000 0.459 118 F N 1.912 121.765 119.950 -0.162 0.000 2.493 118 F HA 0.320 4.842 4.527 -0.008 0.000 0.329 118 F C 0.250 175.980 175.800 -0.118 0.000 1.126 118 F CA -1.045 56.837 58.000 -0.197 0.000 0.937 118 F CB 1.686 40.552 39.000 -0.224 0.000 1.146 118 F HN 0.156 nan 8.300 nan 0.000 0.442 119 K N 2.426 122.878 120.400 0.086 0.000 2.322 119 K HA 0.378 4.693 4.320 -0.009 0.000 0.283 119 K C -0.745 175.887 176.600 0.054 0.000 1.042 119 K CA -0.476 55.843 56.287 0.052 0.000 0.958 119 K CB 1.224 33.743 32.500 0.031 0.000 0.984 119 K HN 0.314 nan 8.250 nan 0.000 0.473 120 V N 6.050 125.982 119.914 0.030 0.000 2.389 120 V HA 0.031 4.145 4.120 -0.009 0.000 0.264 120 V C 1.168 177.267 176.094 0.009 0.000 1.049 120 V CA -0.030 62.275 62.300 0.009 0.000 0.932 120 V CB 0.389 32.211 31.823 -0.001 0.000 1.011 120 V HN 0.729 nan 8.190 nan 0.000 0.475 121 L N 3.699 124.928 121.223 0.010 0.000 2.354 121 L HA 0.252 4.586 4.340 -0.009 0.000 0.212 121 L C 0.777 177.650 176.870 0.005 0.000 1.091 121 L CA 0.833 55.681 54.840 0.013 0.000 0.828 121 L CB -0.083 41.989 42.059 0.023 0.000 0.973 121 L HN 0.516 nan 8.230 nan 0.000 0.461 122 K N 0.296 120.694 120.400 -0.002 0.000 2.498 122 K HA 0.248 4.562 4.320 -0.009 0.000 0.254 122 K C -0.898 175.695 176.600 -0.012 0.000 0.933 122 K CA -0.515 55.768 56.287 -0.006 0.000 0.806 122 K CB 2.623 35.118 32.500 -0.007 0.000 1.301 122 K HN -0.163 nan 8.250 nan 0.000 0.432 123 E N 3.857 124.051 120.200 -0.011 0.000 1.936 123 E HA 0.026 4.370 4.350 -0.009 0.000 0.267 123 E C -1.095 175.496 176.600 -0.015 0.000 1.076 123 E CA -0.031 56.361 56.400 -0.013 0.000 0.870 123 E CB 0.324 30.018 29.700 -0.009 0.000 1.093 123 E HN 0.580 nan 8.360 nan 0.000 0.411 124 E N 1.546 121.734 120.200 -0.020 0.000 2.416 124 E HA 0.237 4.581 4.350 -0.009 0.000 0.280 124 E C -1.074 175.508 176.600 -0.029 0.000 1.055 124 E CA -0.989 55.398 56.400 -0.022 0.000 0.825 124 E CB 0.632 30.320 29.700 -0.020 0.000 1.312 124 E HN 0.028 nan 8.360 nan 0.000 0.452 125 T N 1.454 115.991 114.554 -0.028 0.000 2.908 125 T HA 0.241 4.586 4.350 -0.009 0.000 0.301 125 T C -0.319 174.356 174.700 -0.042 0.000 1.019 125 T CA 0.437 62.518 62.100 -0.033 0.000 1.152 125 T CB 0.392 69.243 68.868 -0.028 0.000 0.966 125 T HN 0.409 nan 8.240 nan 0.000 0.540 126 S N 1.540 117.207 115.700 -0.054 0.000 2.543 126 S HA 0.596 5.061 4.470 -0.009 0.000 0.271 126 S C -0.566 173.984 174.600 -0.084 0.000 1.148 126 S CA -0.884 57.275 58.200 -0.068 0.000 0.914 126 S CB 1.232 64.384 63.200 -0.080 0.000 1.096 126 S HN 0.853 nan 8.310 nan 0.000 0.471 127 S N 3.664 119.315 115.700 -0.081 0.000 2.621 127 S HA 0.852 5.316 4.470 -0.009 0.000 0.302 127 S C -0.748 173.791 174.600 -0.103 0.000 1.093 127 S CA -0.725 57.424 58.200 -0.085 0.000 1.017 127 S CB 0.990 64.152 63.200 -0.063 0.000 1.077 127 S HN 0.626 nan 8.310 nan 0.000 0.517 128 I N 1.485 121.985 120.570 -0.117 0.000 2.466 128 I HA 0.545 4.709 4.170 -0.009 0.000 0.289 128 I C -0.414 175.609 176.117 -0.156 0.000 1.026 128 I CA -0.300 60.925 61.300 -0.124 0.000 1.078 128 I CB 2.096 40.000 38.000 -0.161 0.000 1.249 128 I HN 0.607 nan 8.210 nan 0.000 0.429 129 S N 4.274 119.879 115.700 -0.157 0.000 2.556 129 S HA 0.623 5.087 4.470 -0.009 0.000 0.271 129 S C -0.718 173.769 174.600 -0.188 0.000 1.135 129 S CA -0.609 57.476 58.200 -0.191 0.000 0.858 129 S CB 1.456 64.617 63.200 -0.064 0.000 1.114 129 S HN 0.311 nan 8.310 nan 0.000 0.468 130 F N 2.374 122.356 119.950 0.053 0.000 2.418 130 F HA 0.414 4.936 4.527 -0.009 0.000 0.341 130 F C 1.084 176.898 175.800 0.024 0.000 1.120 130 F CA -0.144 57.882 58.000 0.042 0.000 1.232 130 F CB 0.710 39.730 39.000 0.034 0.000 1.175 130 F HN 0.561 nan 8.300 nan 0.000 0.569 131 E N 0.555 120.881 120.200 0.210 0.000 2.356 131 E HA 0.309 4.654 4.350 -0.009 0.000 0.275 131 E C -1.866 174.782 176.600 0.079 0.000 0.904 131 E CA -1.168 55.297 56.400 0.109 0.000 0.757 131 E CB 1.580 31.318 29.700 0.064 0.000 1.232 131 E HN 0.315 nan 8.360 nan 0.000 0.442 132 D N 1.092 121.521 120.400 0.047 0.000 2.400 132 D HA 0.206 4.841 4.640 -0.009 0.000 0.238 132 D C -0.562 175.753 176.300 0.026 0.000 1.157 132 D CA 0.615 54.632 54.000 0.027 0.000 0.889 132 D CB 1.583 42.391 40.800 0.014 0.000 1.199 132 D HN 0.430 nan 8.370 nan 0.000 0.436 133 T N -1.393 113.173 114.554 0.020 0.000 3.032 133 T HA 0.213 4.558 4.350 -0.009 0.000 0.312 133 T C 1.212 175.921 174.700 0.015 0.000 1.078 133 T CA -0.473 61.639 62.100 0.020 0.000 1.028 133 T CB 1.083 69.967 68.868 0.028 0.000 1.091 133 T HN 0.363 nan 8.240 nan 0.000 0.457 134 T N 1.342 115.904 114.554 0.014 0.000 2.849 134 T HA -0.149 4.196 4.350 -0.009 0.000 0.270 134 T C 2.134 176.843 174.700 0.015 0.000 1.066 134 T CA 1.927 64.035 62.100 0.012 0.000 1.130 134 T CB -0.657 68.218 68.868 0.011 0.000 0.864 134 T HN 0.737 nan 8.240 nan 0.000 0.481 135 S N 0.694 116.405 115.700 0.019 0.000 2.447 135 S HA 0.072 4.537 4.470 -0.009 0.000 0.233 135 S C 0.812 175.425 174.600 0.022 0.000 1.006 135 S CA 0.149 58.363 58.200 0.022 0.000 0.957 135 S CB -0.422 62.794 63.200 0.027 0.000 0.773 135 S HN 0.424 nan 8.310 nan 0.000 0.507 136 V N 3.369 123.293 119.914 0.018 0.000 2.315 136 V HA 0.335 4.449 4.120 -0.009 0.000 0.265 136 V C -1.734 174.365 176.094 0.008 0.000 1.019 136 V CA -1.446 60.863 62.300 0.015 0.000 0.824 136 V CB 1.197 33.024 31.823 0.006 0.000 1.072 136 V HN 0.205 nan 8.190 nan 0.000 0.448 137 P HA -0.036 nan 4.420 nan 0.000 0.225 137 P C 0.664 177.963 177.300 -0.001 0.000 1.156 137 P CA 0.934 64.038 63.100 0.006 0.000 0.787 137 P CB 0.332 32.038 31.700 0.010 0.000 0.802 138 N N -0.307 118.392 118.700 -0.002 0.000 2.276 138 N HA 0.241 4.975 4.740 -0.009 0.000 0.212 138 N C 0.348 175.838 175.510 -0.033 0.000 1.127 138 N CA -0.377 52.665 53.050 -0.013 0.000 0.834 138 N CB 0.074 38.558 38.487 -0.005 0.000 1.014 138 N HN 0.096 nan 8.380 nan 0.000 0.491 139 A N 0.807 123.607 122.820 -0.033 0.000 2.498 139 A HA 0.223 4.538 4.320 -0.009 0.000 0.239 139 A C 0.077 177.636 177.584 -0.042 0.000 1.068 139 A CA 0.092 52.101 52.037 -0.046 0.000 0.766 139 A CB 0.068 19.046 19.000 -0.038 0.000 1.003 139 A HN 0.261 nan 8.150 nan 0.000 0.497 140 I N 2.048 122.590 120.570 -0.048 0.000 2.306 140 I HA 0.183 4.348 4.170 -0.009 0.000 0.288 140 I C -0.414 175.679 176.117 -0.040 0.000 1.036 140 I CA -0.150 61.108 61.300 -0.069 0.000 1.221 140 I CB 0.692 38.605 38.000 -0.145 0.000 1.385 140 I HN 0.691 nan 8.210 nan 0.000 0.472 141 D N 5.653 126.042 120.400 -0.019 0.000 2.701 141 D HA -0.205 4.430 4.640 -0.009 0.000 0.235 141 D C 1.146 177.490 176.300 0.074 0.000 1.155 141 D CA 1.694 55.713 54.000 0.030 0.000 0.649 141 D CB -0.936 39.889 40.800 0.043 0.000 1.050 141 D HN 1.096 nan 8.370 nan 0.000 0.425 142 G N -1.019 107.802 108.800 0.034 0.000 2.148 142 G HA2 -0.254 3.700 3.960 -0.009 0.000 0.254 142 G HA3 -0.254 3.700 3.960 -0.009 0.000 0.254 142 G C 0.370 175.211 174.900 -0.098 0.000 0.981 142 G CA 0.950 46.070 45.100 0.034 0.000 0.670 142 G HN 1.151 nan 8.290 nan 0.000 0.528 143 T N -2.359 112.114 114.554 -0.134 0.000 2.824 143 T HA 0.708 5.053 4.350 -0.009 0.000 0.282 143 T C -0.608 174.004 174.700 -0.147 0.000 0.993 143 T CA -0.507 61.448 62.100 -0.242 0.000 0.967 143 T CB 2.843 71.564 68.868 -0.245 0.000 0.960 143 T HN 0.884 nan 8.240 nan 0.000 0.441 144 V N 4.777 124.552 119.914 -0.233 0.000 2.407 144 V HA 0.473 4.587 4.120 -0.009 0.000 0.291 144 V C -0.348 175.462 176.094 -0.473 0.000 1.018 144 V CA -0.830 61.268 62.300 -0.337 0.000 0.842 144 V CB 1.249 32.849 31.823 -0.373 0.000 0.996 144 V HN 0.863 nan 8.190 nan 0.000 0.426 145 L N 5.061 126.008 121.223 -0.459 0.000 2.329 145 L HA 0.666 5.001 4.340 -0.009 0.000 0.279 145 L C -0.924 175.638 176.870 -0.513 0.000 1.014 145 L CA -0.314 54.318 54.840 -0.346 0.000 0.814 145 L CB 1.699 43.593 42.059 -0.276 0.000 1.257 145 L HN 0.442 nan 8.230 nan 0.000 0.424 146 F N 0.439 120.341 119.950 -0.080 0.000 2.458 146 F HA 0.326 4.848 4.527 -0.007 0.000 0.330 146 F C 0.498 176.232 175.800 -0.110 0.000 1.082 146 F CA -0.851 57.092 58.000 -0.095 0.000 0.995 146 F CB 1.447 40.369 39.000 -0.130 0.000 1.170 146 F HN 0.518 nan 8.300 nan 0.000 0.478 147 D N 0.412 120.914 120.400 0.170 0.000 2.506 147 D HA 0.035 4.670 4.640 -0.009 0.000 0.272 147 D C 0.435 176.883 176.300 0.246 0.000 1.214 147 D CA -0.686 53.386 54.000 0.120 0.000 1.067 147 D CB 0.254 41.097 40.800 0.072 0.000 1.117 147 D HN 0.580 nan 8.370 nan 0.000 0.578 148 W N -0.645 120.718 121.300 0.105 0.000 3.345 148 W HA 0.329 4.986 4.660 -0.005 0.000 0.282 148 W C -0.053 176.505 176.519 0.066 0.000 1.302 148 W CA -0.725 56.702 57.345 0.136 0.000 1.724 148 W CB -1.479 28.083 29.460 0.169 0.000 1.104 148 W HN 0.101 nan 8.180 nan 0.000 0.694 149 N N 0.675 119.612 118.700 0.394 0.000 2.280 149 N HA 0.142 4.877 4.740 -0.009 0.000 0.192 149 N C 1.686 177.269 175.510 0.123 0.000 1.109 149 N CA 1.085 54.250 53.050 0.191 0.000 0.855 149 N CB 0.239 38.836 38.487 0.183 0.000 0.974 149 N HN 0.349 nan 8.380 nan 0.000 0.482 150 G N 0.852 109.733 108.800 0.134 0.000 2.159 150 G HA2 -0.215 3.739 3.960 -0.009 0.000 0.256 150 G HA3 -0.215 3.739 3.960 -0.009 0.000 0.256 150 G C -0.542 174.450 174.900 0.153 0.000 0.977 150 G CA -0.099 45.034 45.100 0.054 0.000 0.652 150 G HN 0.249 nan 8.290 nan 0.000 0.531 151 D N 0.073 120.595 120.400 0.205 0.000 2.255 151 D HA 0.403 5.038 4.640 -0.009 0.000 0.249 151 D C 0.862 177.321 176.300 0.265 0.000 1.078 151 D CA -0.441 53.687 54.000 0.213 0.000 0.896 151 D CB 0.934 41.818 40.800 0.139 0.000 1.194 151 D HN 0.300 nan 8.370 nan 0.000 0.429 152 R N 1.580 122.209 120.500 0.214 0.000 2.522 152 R HA 0.165 4.500 4.340 -0.009 0.000 0.284 152 R C -0.043 176.259 176.300 0.005 0.000 1.032 152 R CA -0.132 55.972 56.100 0.007 0.000 1.049 152 R CB 0.282 30.576 30.300 -0.011 0.000 0.956 152 R HN 0.398 nan 8.270 nan 0.000 0.422 153 I N 5.182 125.732 120.570 -0.034 0.000 2.308 153 I HA -0.002 4.162 4.170 -0.009 0.000 0.293 153 I C 0.979 177.157 176.117 0.102 0.000 1.078 153 I CA 0.266 61.596 61.300 0.049 0.000 1.292 153 I CB 1.301 39.332 38.000 0.052 0.000 1.423 153 I HN 0.645 nan 8.210 nan 0.000 0.493 154 Q N 3.897 123.734 119.800 0.061 0.000 2.392 154 Q HA 0.080 4.414 4.340 -0.009 0.000 0.203 154 Q C 0.309 176.299 176.000 -0.016 0.000 0.917 154 Q CA 0.138 55.953 55.803 0.021 0.000 0.939 154 Q CB 0.425 29.166 28.738 0.006 0.000 1.063 154 Q HN 0.849 nan 8.270 nan 0.000 0.516 155 S N -3.328 112.378 115.700 0.009 0.000 2.661 155 S HA 0.608 5.072 4.470 -0.009 0.000 0.268 155 S C 0.380 174.978 174.600 -0.003 0.000 1.162 155 S CA -0.248 57.912 58.200 -0.067 0.000 0.817 155 S CB 1.221 64.394 63.200 -0.045 0.000 1.141 155 S HN 0.272 nan 8.310 nan 0.000 0.477 156 G N -0.287 108.480 108.800 -0.054 0.000 2.194 156 G HA2 -0.135 3.820 3.960 -0.009 0.000 0.236 156 G HA3 -0.135 3.820 3.960 -0.009 0.000 0.236 156 G C -0.252 174.692 174.900 0.074 0.000 0.987 156 G CA 0.541 45.653 45.100 0.019 0.000 0.635 156 G HN 2.013 nan 8.290 nan 0.000 0.520 157 Y N 0.284 120.565 120.300 -0.032 0.000 2.485 157 Y HA 0.839 5.384 4.550 -0.008 0.000 0.345 157 Y C 0.028 175.911 175.900 -0.028 0.000 0.998 157 Y CA -1.058 57.022 58.100 -0.034 0.000 1.059 157 Y CB 1.621 40.052 38.460 -0.048 0.000 1.234 157 Y HN 0.301 nan 8.280 nan 0.000 0.461 158 S N 1.962 117.715 115.700 0.089 0.000 2.499 158 S HA 0.496 4.961 4.470 -0.009 0.000 0.279 158 S C -0.952 173.716 174.600 0.113 0.000 1.219 158 S CA -0.638 57.576 58.200 0.023 0.000 1.062 158 S CB 0.438 63.658 63.200 0.034 0.000 0.978 158 S HN 0.616 nan 8.310 nan 0.000 0.489 159 V N 7.442 127.389 119.914 0.056 0.000 2.339 159 V HA 0.308 4.422 4.120 -0.009 0.000 0.261 159 V C 0.069 176.232 176.094 0.115 0.000 1.058 159 V CA -0.355 62.030 62.300 0.142 0.000 0.897 159 V CB 0.067 31.969 31.823 0.131 0.000 1.052 159 V HN 0.768 nan 8.190 nan 0.000 0.480 160 I N 6.386 127.031 120.570 0.124 0.000 2.379 160 I HA 0.324 4.489 4.170 -0.009 0.000 0.290 160 I C 0.353 176.514 176.117 0.073 0.000 1.063 160 I CA 0.363 61.711 61.300 0.080 0.000 1.351 160 I CB 0.195 38.234 38.000 0.065 0.000 1.410 160 I HN 0.656 nan 8.210 nan 0.000 0.505 161 Q N 7.075 126.901 119.800 0.043 0.000 2.534 161 Q HA 0.583 4.918 4.340 -0.009 0.000 0.290 161 Q C -2.624 173.377 176.000 0.002 0.000 0.991 161 Q CA -1.635 54.179 55.803 0.018 0.000 0.783 161 Q CB 1.673 30.426 28.738 0.025 0.000 1.470 161 Q HN 0.392 nan 8.270 nan 0.000 0.406 162 P HA 0.533 nan 4.420 nan 0.000 0.285 162 P C -1.358 175.917 177.300 -0.041 0.000 1.269 162 P CA -0.557 62.522 63.100 -0.035 0.000 0.844 162 P CB 0.945 32.623 31.700 -0.037 0.000 1.094 163 A N 1.091 123.872 122.820 -0.066 0.000 2.366 163 A HA 0.536 4.851 4.320 -0.009 0.000 0.272 163 A C -0.287 177.257 177.584 -0.066 0.000 1.135 163 A CA -0.336 51.665 52.037 -0.060 0.000 0.804 163 A CB 0.073 19.030 19.000 -0.072 0.000 1.064 163 A HN 0.349 nan 8.150 nan 0.000 0.499 164 V N 3.789 123.671 119.914 -0.052 0.000 2.686 164 V HA 0.385 4.499 4.120 -0.009 0.000 0.306 164 V C -0.638 175.426 176.094 -0.051 0.000 1.065 164 V CA -0.458 61.809 62.300 -0.055 0.000 0.894 164 V CB 1.595 33.393 31.823 -0.041 0.000 1.004 164 V HN 0.865 nan 8.190 nan 0.000 0.424 165 I N 4.303 124.836 120.570 -0.062 0.000 2.437 165 I HA 0.557 4.722 4.170 -0.009 0.000 0.298 165 I C 0.659 176.751 176.117 -0.042 0.000 0.984 165 I CA 0.479 61.748 61.300 -0.051 0.000 1.214 165 I CB 1.073 39.034 38.000 -0.065 0.000 1.365 165 I HN 0.759 nan 8.210 nan 0.000 0.469 166 N N 4.615 123.296 118.700 -0.030 0.000 2.740 166 N HA -0.225 4.510 4.740 -0.009 0.000 0.248 166 N C 0.783 176.279 175.510 -0.024 0.000 1.062 166 N CA 0.921 53.956 53.050 -0.025 0.000 0.704 166 N CB -1.181 37.291 38.487 -0.025 0.000 0.968 166 N HN 0.645 nan 8.380 nan 0.000 0.547 167 L N 1.463 122.672 121.223 -0.023 0.000 2.127 167 L HA -0.128 4.207 4.340 -0.009 0.000 0.211 167 L C 2.159 179.019 176.870 -0.017 0.000 1.089 167 L CA 2.341 57.168 54.840 -0.021 0.000 0.757 167 L CB -0.311 41.736 42.059 -0.020 0.000 0.899 167 L HN 0.353 nan 8.230 nan 0.000 0.434 168 D N -0.754 119.637 120.400 -0.015 0.000 2.311 168 D HA -0.278 4.356 4.640 -0.009 0.000 0.212 168 D C 1.530 177.822 176.300 -0.012 0.000 0.972 168 D CA 1.312 55.305 54.000 -0.012 0.000 0.887 168 D CB -0.281 40.513 40.800 -0.011 0.000 0.915 168 D HN 0.509 nan 8.370 nan 0.000 0.497 169 M N 0.539 120.131 119.600 -0.014 0.000 2.453 169 M HA 0.242 4.716 4.480 -0.009 0.000 0.239 169 M C 0.799 177.090 176.300 -0.015 0.000 1.151 169 M CA -0.448 54.844 55.300 -0.014 0.000 0.989 169 M CB 0.582 33.173 32.600 -0.015 0.000 1.548 169 M HN -0.045 nan 8.290 nan 0.000 0.479 170 I N 0.853 121.414 120.570 -0.015 0.000 2.752 170 I HA -0.104 4.060 4.170 -0.009 0.000 0.289 170 I C 1.301 177.410 176.117 -0.014 0.000 1.197 170 I CA 0.028 61.319 61.300 -0.016 0.000 1.432 170 I CB 1.038 39.029 38.000 -0.016 0.000 1.359 170 I HN 0.314 nan 8.210 nan 0.000 0.571 171 A N 6.982 129.794 122.820 -0.015 0.000 1.874 171 A HA 0.190 4.505 4.320 -0.009 0.000 0.214 171 A C 1.450 179.027 177.584 -0.012 0.000 1.189 171 A CA 0.970 53.000 52.037 -0.013 0.000 0.615 171 A CB -0.674 18.318 19.000 -0.014 0.000 0.830 171 A HN 0.865 nan 8.150 nan 0.000 0.443 172 A N 0.000 122.812 122.820 -0.013 0.000 2.254 172 A HA 0.000 4.315 4.320 -0.009 0.000 0.244 172 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 172 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 172 A HN 0.000 nan 8.150 nan 0.000 0.486