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 2gin_1_D DATA FIRST_RESID 16 DATA SEQUENCE VQELSVYEIN ELDRHSPKIL KNAFSLMFGL GDLVPFTNKL YTGDLKKRVG DATA SEQUENCE ITAGLCVVIE HVPEKKGERF EATYSFYFGD YGHLSVQGPY LTYEDSFLAI DATA SEQUENCE TGGAGIFEGA YGQVKLQQLV YPTKLFYTFY LKGLANDLPL ELTGTPVPPS DATA SEQUENCE KDIEPAPEAK ALEPSGVISN YTN 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.090 176.094 -0.007 0.000 1.182 16 V CA 0.000 62.290 62.300 -0.016 0.000 1.235 16 V CB 0.000 31.843 31.823 0.033 0.000 1.184 17 Q N 3.203 122.984 119.800 -0.032 0.000 2.325 17 Q HA 0.511 4.851 4.340 0.000 0.000 0.262 17 Q C -0.555 175.415 176.000 -0.050 0.000 0.968 17 Q CA -0.445 55.332 55.803 -0.042 0.000 0.877 17 Q CB 2.638 31.335 28.738 -0.069 0.000 1.253 17 Q HN 0.684 nan 8.270 nan 0.000 0.448 18 E N 2.109 122.277 120.200 -0.052 0.000 2.289 18 E HA 0.287 4.637 4.350 0.000 0.000 0.278 18 E C -1.099 175.437 176.600 -0.107 0.000 1.032 18 E CA -0.398 55.927 56.400 -0.126 0.000 0.854 18 E CB 0.945 30.570 29.700 -0.126 0.000 1.046 18 E HN 0.214 nan 8.360 nan 0.000 0.409 19 L N 2.307 123.459 121.223 -0.118 0.000 2.381 19 L HA 0.378 4.719 4.340 0.000 0.000 0.274 19 L C -1.076 175.774 176.870 -0.033 0.000 0.988 19 L CA -0.195 54.612 54.840 -0.054 0.000 0.824 19 L CB 2.004 44.013 42.059 -0.083 0.000 1.263 19 L HN 0.309 nan 8.230 nan 0.000 0.410 20 S N 3.650 119.333 115.700 -0.028 0.000 2.501 20 S HA 0.921 5.391 4.470 0.000 0.000 0.301 20 S C -0.833 173.800 174.600 0.055 0.000 1.096 20 S CA -0.452 57.671 58.200 -0.128 0.000 1.063 20 S CB 1.801 64.923 63.200 -0.130 0.000 1.042 20 S HN 0.724 nan 8.310 nan 0.000 0.494 21 V N 0.276 120.180 119.914 -0.018 0.000 3.087 21 V HA 0.657 4.777 4.120 0.000 0.000 0.306 21 V C -2.123 174.094 176.094 0.205 0.000 1.187 21 V CA -1.009 61.428 62.300 0.229 0.000 0.999 21 V CB 1.218 33.225 31.823 0.307 0.000 1.049 21 V HN 0.801 nan 8.190 nan 0.000 0.431 22 Y N 1.005 121.544 120.300 0.399 0.000 2.331 22 Y HA 0.581 5.131 4.550 0.000 0.000 0.338 22 Y C 0.420 176.560 175.900 0.399 0.000 0.976 22 Y CA -0.153 58.200 58.100 0.422 0.000 1.137 22 Y CB 1.788 40.462 38.460 0.356 0.000 1.172 22 Y HN 0.885 nan 8.280 nan 0.000 0.478 23 E N 4.985 125.497 120.200 0.520 0.000 2.146 23 E HA 0.431 4.781 4.350 0.000 0.000 0.282 23 E C -1.315 175.479 176.600 0.323 0.000 0.989 23 E CA -0.431 56.209 56.400 0.400 0.000 0.799 23 E CB 0.597 30.569 29.700 0.453 0.000 1.088 23 E HN 0.484 nan 8.360 nan 0.000 0.397 24 I N 3.826 124.568 120.570 0.288 0.000 2.498 24 I HA 0.226 4.396 4.170 0.000 0.000 0.290 24 I C -0.424 175.782 176.117 0.148 0.000 1.032 24 I CA -1.006 60.430 61.300 0.228 0.000 1.073 24 I CB 1.430 39.605 38.000 0.292 0.000 1.251 24 I HN 0.523 nan 8.210 nan 0.000 0.426 25 N N 4.975 123.725 118.700 0.083 0.000 2.420 25 N HA 0.186 4.927 4.740 0.000 0.000 0.249 25 N C 0.402 175.936 175.510 0.040 0.000 1.033 25 N CA 0.050 53.126 53.050 0.043 0.000 0.944 25 N CB 1.024 39.511 38.487 -0.001 0.000 1.113 25 N HN 0.515 nan 8.380 nan 0.000 0.502 26 E N 3.469 123.695 120.200 0.043 0.000 2.474 26 E HA 0.109 4.459 4.350 0.000 0.000 0.195 26 E C 0.081 176.682 176.600 0.001 0.000 1.039 26 E CA -0.248 56.172 56.400 0.033 0.000 0.881 26 E CB 0.323 30.059 29.700 0.060 0.000 0.970 26 E HN 0.473 nan 8.360 nan 0.000 0.486 27 L N 1.712 122.927 121.223 -0.013 0.000 4.351 27 L HA -0.194 4.147 4.340 0.000 0.000 0.410 27 L C -0.012 176.820 176.870 -0.062 0.000 1.150 27 L CA 1.256 56.078 54.840 -0.030 0.000 0.961 27 L CB -1.979 40.069 42.059 -0.019 0.000 2.130 27 L HN 0.375 nan 8.230 nan 0.000 0.787 28 D N -1.655 118.694 120.400 -0.085 0.000 2.501 28 D HA 0.153 4.793 4.640 0.000 0.000 0.224 28 D C 1.141 177.280 176.300 -0.268 0.000 1.202 28 D CA -0.267 53.645 54.000 -0.147 0.000 0.829 28 D CB 0.185 40.935 40.800 -0.082 0.000 1.023 28 D HN 0.418 nan 8.370 nan 0.000 0.499 29 R N 0.215 120.561 120.500 -0.257 0.000 2.629 29 R HA 0.149 4.489 4.340 0.000 0.000 0.408 29 R C -0.239 175.934 176.300 -0.212 0.000 1.057 29 R CA -0.581 55.363 56.100 -0.261 0.000 1.119 29 R CB -0.125 30.120 30.300 -0.092 0.000 1.403 29 R HN 0.123 nan 8.270 nan 0.000 0.576 30 H N -1.257 117.815 119.070 0.004 0.000 2.958 30 H HA -0.166 4.390 4.556 0.000 0.000 0.274 30 H C -0.331 175.005 175.328 0.013 0.000 1.184 30 H CA 1.173 57.224 56.048 0.006 0.000 1.143 30 H CB -1.626 28.136 29.762 0.000 0.000 1.297 30 H HN 0.214 nan 8.280 nan 0.000 0.356 31 S N 1.340 117.075 115.700 0.057 0.000 2.513 31 S HA 0.575 5.046 4.470 0.000 0.000 0.299 31 S C -2.270 172.352 174.600 0.036 0.000 1.087 31 S CA -1.146 57.091 58.200 0.061 0.000 1.012 31 S CB 2.323 65.558 63.200 0.058 0.000 1.044 31 S HN 0.101 nan 8.310 nan 0.000 0.485 32 P HA 0.447 nan 4.420 nan 0.000 0.281 32 P C -1.565 175.787 177.300 0.086 0.000 1.264 32 P CA -0.722 62.421 63.100 0.072 0.000 0.824 32 P CB 0.626 32.345 31.700 0.031 0.000 1.092 33 K N 1.380 121.839 120.400 0.100 0.000 2.307 33 K HA 0.475 4.795 4.320 0.000 0.000 0.263 33 K C -0.921 175.751 176.600 0.119 0.000 0.973 33 K CA -0.435 55.910 56.287 0.097 0.000 0.846 33 K CB -0.148 32.400 32.500 0.080 0.000 1.100 33 K HN 0.303 nan 8.250 nan 0.000 0.438 34 I N 5.838 126.489 120.570 0.135 0.000 2.325 34 I HA 0.238 4.408 4.170 0.000 0.000 0.291 34 I C -0.421 175.784 176.117 0.146 0.000 1.019 34 I CA -0.570 60.842 61.300 0.186 0.000 1.302 34 I CB 0.866 39.015 38.000 0.249 0.000 1.401 34 I HN 0.412 nan 8.210 nan 0.000 0.485 35 L N 6.889 128.205 121.223 0.155 0.000 2.272 35 L HA 0.378 4.718 4.340 0.000 0.000 0.284 35 L C -0.051 176.897 176.870 0.131 0.000 1.045 35 L CA -0.635 54.277 54.840 0.119 0.000 0.842 35 L CB 0.493 42.614 42.059 0.104 0.000 1.224 35 L HN 0.445 nan 8.230 nan 0.000 0.430 36 K N 2.799 123.259 120.400 0.101 0.000 2.267 36 K HA 0.255 4.575 4.320 0.000 0.000 0.282 36 K C 0.362 176.999 176.600 0.062 0.000 1.078 36 K CA 0.039 56.376 56.287 0.083 0.000 0.903 36 K CB 0.470 32.987 32.500 0.030 0.000 1.111 36 K HN 0.397 nan 8.250 nan 0.000 0.475 37 N N 2.140 120.886 118.700 0.076 0.000 2.168 37 N HA 0.092 4.832 4.740 0.000 0.000 0.216 37 N C -0.460 175.098 175.510 0.079 0.000 1.259 37 N CA -0.109 52.984 53.050 0.072 0.000 0.902 37 N CB 0.783 39.321 38.487 0.086 0.000 1.079 37 N HN 0.511 nan 8.380 nan 0.000 0.507 38 A N 1.286 124.144 122.820 0.063 0.000 2.445 38 A HA 0.189 4.510 4.320 0.000 0.000 0.242 38 A C 1.073 178.664 177.584 0.011 0.000 1.075 38 A CA -0.417 51.660 52.037 0.067 0.000 0.777 38 A CB -0.293 18.674 19.000 -0.055 0.000 1.013 38 A HN 0.283 nan 8.150 nan 0.000 0.493 39 F N 1.480 121.439 119.950 0.014 0.000 2.440 39 F HA -0.017 4.510 4.527 0.000 0.000 0.297 39 F C 0.730 176.524 175.800 -0.010 0.000 1.077 39 F CA 0.317 58.319 58.000 0.003 0.000 1.462 39 F CB -1.311 37.693 39.000 0.006 0.000 1.101 39 F HN 0.342 nan 8.300 nan 0.000 0.584 40 S N -0.474 114.804 115.700 -0.703 0.000 2.638 40 S HA 0.571 5.041 4.470 0.000 0.000 0.302 40 S C 0.615 174.993 174.600 -0.370 0.000 1.096 40 S CA -0.875 56.947 58.200 -0.629 0.000 0.953 40 S CB 1.634 64.226 63.200 -1.012 0.000 1.107 40 S HN 0.187 nan 8.310 nan 0.000 0.503 41 L N 0.010 121.065 121.223 -0.279 0.000 2.017 41 L HA -0.014 4.326 4.340 0.000 0.000 0.208 41 L C 1.347 178.021 176.870 -0.327 0.000 1.073 41 L CA 1.214 55.905 54.840 -0.249 0.000 0.745 41 L CB -0.509 41.438 42.059 -0.188 0.000 0.894 41 L HN 0.573 nan 8.230 nan 0.000 0.432 42 M N -0.780 118.602 119.600 -0.364 0.000 2.207 42 M HA 0.049 4.529 4.480 0.000 0.000 0.311 42 M C -0.280 175.810 176.300 -0.351 0.000 1.127 42 M CA -0.239 54.807 55.300 -0.424 0.000 1.181 42 M CB 0.283 32.516 32.600 -0.612 0.000 1.409 42 M HN -0.213 nan 8.290 nan 0.000 0.461 43 F N 0.762 120.603 119.950 -0.181 0.000 2.629 43 F HA 0.317 4.844 4.527 0.000 0.000 0.369 43 F C 1.070 176.780 175.800 -0.149 0.000 1.125 43 F CA 0.816 58.744 58.000 -0.120 0.000 1.330 43 F CB -0.133 38.831 39.000 -0.060 0.000 1.071 43 F HN 0.529 nan 8.300 nan 0.000 0.595 44 G N 1.870 110.729 108.800 0.099 0.000 2.606 44 G HA2 0.461 4.421 3.960 0.000 0.000 0.300 44 G HA3 0.461 4.421 3.960 0.000 0.000 0.300 44 G C -1.865 173.120 174.900 0.142 0.000 1.360 44 G CA -1.166 43.977 45.100 0.072 0.000 0.783 44 G HN 0.580 nan 8.290 nan 0.000 0.484 45 L N 0.771 122.133 121.223 0.231 0.000 2.490 45 L HA 0.457 4.797 4.340 0.000 0.000 0.274 45 L C 1.513 178.494 176.870 0.185 0.000 1.201 45 L CA 2.634 57.581 54.840 0.179 0.000 0.869 45 L CB 0.748 42.908 42.059 0.169 0.000 1.123 45 L HN 1.955 nan 8.230 nan 0.000 0.484 46 G N 2.292 111.175 108.800 0.140 0.000 2.284 46 G HA2 -0.214 3.746 3.960 0.000 0.000 0.216 46 G HA3 -0.214 3.746 3.960 0.000 0.000 0.216 46 G C 0.013 174.992 174.900 0.132 0.000 1.009 46 G CA 0.043 45.222 45.100 0.132 0.000 0.625 46 G HN 0.646 nan 8.290 nan 0.000 0.501 47 D N 1.173 121.663 120.400 0.151 0.000 2.350 47 D HA 0.575 5.215 4.640 0.000 0.000 0.249 47 D C 0.498 176.909 176.300 0.185 0.000 1.119 47 D CA 0.422 54.537 54.000 0.192 0.000 0.886 47 D CB 1.407 42.390 40.800 0.305 0.000 1.195 47 D HN 0.363 nan 8.370 nan 0.000 0.437 48 L N 1.263 122.600 121.223 0.191 0.000 2.386 48 L HA 0.460 4.800 4.340 0.000 0.000 0.271 48 L C -0.579 176.404 176.870 0.189 0.000 0.993 48 L CA -0.999 53.948 54.840 0.178 0.000 0.819 48 L CB 2.364 44.506 42.059 0.138 0.000 1.294 48 L HN 0.010 nan 8.230 nan 0.000 0.414 49 V N 3.084 123.111 119.914 0.188 0.000 2.380 49 V HA 0.273 4.393 4.120 0.000 0.000 0.268 49 V C -2.305 173.898 176.094 0.181 0.000 1.008 49 V CA -1.489 60.904 62.300 0.156 0.000 0.823 49 V CB 1.141 33.017 31.823 0.089 0.000 1.053 49 V HN 0.539 nan 8.190 nan 0.000 0.446 50 P HA 0.386 nan 4.420 nan 0.000 0.271 50 P C -0.750 176.652 177.300 0.171 0.000 1.216 50 P CA 0.173 63.345 63.100 0.119 0.000 0.776 50 P CB 0.433 32.163 31.700 0.049 0.000 0.881 51 F N -1.549 118.347 119.950 -0.090 0.000 2.668 51 F HA 0.801 5.328 4.527 0.000 0.000 0.309 51 F C -1.219 174.513 175.800 -0.114 0.000 1.117 51 F CA -0.913 57.017 58.000 -0.118 0.000 0.951 51 F CB 1.709 40.590 39.000 -0.199 0.000 1.323 51 F HN 0.279 nan 8.300 nan 0.000 0.451 52 T N 1.985 116.506 114.554 -0.054 0.000 3.395 52 T HA 0.460 4.810 4.350 0.000 0.000 0.330 52 T C -1.890 172.819 174.700 0.016 0.000 1.076 52 T CA -0.566 61.461 62.100 -0.123 0.000 1.070 52 T CB 0.738 69.520 68.868 -0.144 0.000 1.119 52 T HN 0.803 nan 8.240 nan 0.000 0.462 53 N N 2.891 121.615 118.700 0.040 0.000 2.457 53 N HA 0.534 5.274 4.740 0.000 0.000 0.290 53 N C -0.765 174.748 175.510 0.005 0.000 1.232 53 N CA -0.788 52.289 53.050 0.044 0.000 0.852 53 N CB 1.642 40.181 38.487 0.086 0.000 1.313 53 N HN 0.573 nan 8.380 nan 0.000 0.522 54 K N 0.449 120.854 120.400 0.009 0.000 2.185 54 K HA 0.369 4.689 4.320 0.000 0.000 0.271 54 K C -0.700 175.854 176.600 -0.076 0.000 1.013 54 K CA -0.484 55.755 56.287 -0.079 0.000 0.943 54 K CB 0.805 33.242 32.500 -0.106 0.000 0.998 54 K HN 0.197 nan 8.250 nan 0.000 0.468 55 L N 3.423 124.530 121.223 -0.193 0.000 2.322 55 L HA 0.406 4.746 4.340 0.000 0.000 0.281 55 L C -1.504 175.204 176.870 -0.269 0.000 1.014 55 L CA -0.379 54.393 54.840 -0.114 0.000 0.815 55 L CB 0.765 42.740 42.059 -0.141 0.000 1.247 55 L HN 0.473 nan 8.230 nan 0.000 0.421 56 Y N 0.876 121.264 120.300 0.147 0.000 2.524 56 Y HA 0.546 5.097 4.550 0.000 0.000 0.344 56 Y C 0.719 176.756 175.900 0.228 0.000 1.012 56 Y CA -0.756 57.438 58.100 0.155 0.000 1.068 56 Y CB 1.711 40.260 38.460 0.147 0.000 1.249 56 Y HN 0.692 nan 8.280 nan 0.000 0.468 57 T N -1.825 112.954 114.554 0.375 0.000 2.855 57 T HA 0.103 4.453 4.350 0.000 0.000 0.322 57 T C 1.446 176.397 174.700 0.418 0.000 1.088 57 T CA 0.014 62.315 62.100 0.336 0.000 1.104 57 T CB 0.708 69.727 68.868 0.252 0.000 0.996 57 T HN 0.919 nan 8.240 nan 0.000 0.549 58 G N 1.185 110.217 108.800 0.387 0.000 2.450 58 G HA2 -0.232 3.729 3.960 0.000 0.000 0.220 58 G HA3 -0.232 3.729 3.960 0.000 0.000 0.220 58 G C 1.056 176.235 174.900 0.464 0.000 1.130 58 G CA 0.909 46.305 45.100 0.493 0.000 0.760 58 G HN 0.958 nan 8.290 nan 0.000 0.557 59 D N -0.266 120.302 120.400 0.279 0.000 2.349 59 D HA 0.078 4.718 4.640 0.000 0.000 0.224 59 D C 1.580 177.936 176.300 0.092 0.000 1.029 59 D CA -0.273 53.827 54.000 0.168 0.000 0.879 59 D CB -0.247 40.623 40.800 0.117 0.000 0.906 59 D HN 0.337 nan 8.370 nan 0.000 0.528 60 L N -1.531 119.763 121.223 0.118 0.000 4.884 60 L HA -0.327 4.013 4.340 0.000 0.000 0.430 60 L C 1.420 178.285 176.870 -0.007 0.000 1.087 60 L CA 1.146 55.975 54.840 -0.018 0.000 1.033 60 L CB -1.284 40.633 42.059 -0.235 0.000 2.030 60 L HN 0.128 nan 8.230 nan 0.000 0.762 61 K N 0.057 120.495 120.400 0.063 0.000 2.305 61 K HA 0.094 4.414 4.320 0.000 0.000 0.199 61 K C 0.465 177.120 176.600 0.091 0.000 1.047 61 K CA 0.789 57.108 56.287 0.054 0.000 0.976 61 K CB 0.202 32.736 32.500 0.056 0.000 0.765 61 K HN 0.280 nan 8.250 nan 0.000 0.474 62 K N 1.028 121.525 120.400 0.162 0.000 2.501 62 K HA 0.254 4.574 4.320 0.000 0.000 0.252 62 K C -1.102 175.646 176.600 0.247 0.000 0.934 62 K CA -0.991 55.396 56.287 0.167 0.000 0.797 62 K CB 2.411 34.991 32.500 0.134 0.000 1.270 62 K HN -0.179 nan 8.250 nan 0.000 0.431 63 R N 1.633 122.207 120.500 0.123 0.000 2.442 63 R HA 0.055 4.395 4.340 0.000 0.000 0.291 63 R C 0.557 176.800 176.300 -0.094 0.000 1.069 63 R CA 0.152 56.146 56.100 -0.176 0.000 1.022 63 R CB 0.482 30.546 30.300 -0.394 0.000 0.976 63 R HN 0.570 nan 8.270 nan 0.000 0.443 64 V N 1.326 121.200 119.914 -0.067 0.000 3.307 64 V HA 0.607 4.728 4.120 0.000 0.000 0.244 64 V C 0.757 176.911 176.094 0.099 0.000 1.196 64 V CA 1.039 63.396 62.300 0.095 0.000 1.132 64 V CB -0.086 31.834 31.823 0.160 0.000 0.875 64 V HN 0.820 nan 8.190 nan 0.000 0.468 65 G N 1.056 109.840 108.800 -0.026 0.000 2.485 65 G HA2 0.485 4.445 3.960 0.000 0.000 0.182 65 G HA3 0.485 4.445 3.960 0.000 0.000 0.182 65 G C -1.475 173.392 174.900 -0.056 0.000 1.172 65 G CA -0.188 44.919 45.100 0.011 0.000 0.996 65 G HN 1.046 nan 8.290 nan 0.000 0.496 66 I N -1.480 119.075 120.570 -0.024 0.000 3.095 66 I HA 0.834 5.004 4.170 0.000 0.000 0.310 66 I C -0.012 176.085 176.117 -0.033 0.000 1.196 66 I CA -0.842 60.439 61.300 -0.033 0.000 0.985 66 I CB 2.207 40.188 38.000 -0.032 0.000 1.250 66 I HN 0.757 nan 8.210 nan 0.000 0.446 67 T N 0.719 115.215 114.554 -0.096 0.000 2.927 67 T HA 0.885 5.235 4.350 0.000 0.000 0.281 67 T C -0.260 174.321 174.700 -0.200 0.000 0.998 67 T CA -0.501 61.477 62.100 -0.203 0.000 1.019 67 T CB 1.685 70.421 68.868 -0.220 0.000 1.061 67 T HN 1.358 nan 8.240 nan 0.000 0.518 68 A N 0.173 122.823 122.820 -0.283 0.000 2.512 68 A HA 0.853 5.174 4.320 0.000 0.000 0.294 68 A C 0.035 177.337 177.584 -0.471 0.000 1.054 68 A CA -0.105 51.678 52.037 -0.425 0.000 0.756 68 A CB 0.994 19.909 19.000 -0.142 0.000 1.293 68 A HN 1.796 nan 8.150 nan 0.000 0.395 69 G N -0.206 108.081 108.800 -0.854 0.000 2.552 69 G HA2 0.597 4.557 3.960 0.000 0.000 0.137 69 G HA3 0.597 4.557 3.960 0.000 0.000 0.137 69 G C -2.179 172.513 174.900 -0.346 0.000 1.135 69 G CA 0.251 45.111 45.100 -0.399 0.000 1.047 69 G HN 1.861 nan 8.290 nan 0.000 0.501 70 L N 0.038 121.298 121.223 0.062 0.000 2.470 70 L HA 0.776 5.116 4.340 0.000 0.000 0.268 70 L C -0.977 176.072 176.870 0.299 0.000 0.964 70 L CA -0.506 54.457 54.840 0.206 0.000 0.839 70 L CB 1.742 43.879 42.059 0.131 0.000 1.276 70 L HN 0.722 nan 8.230 nan 0.000 0.403 71 C N 4.077 123.526 119.300 0.248 0.000 2.303 71 C HA 0.705 5.165 4.460 0.000 0.000 0.326 71 C C -0.054 175.111 174.990 0.293 0.000 1.285 71 C CA -0.837 58.295 59.018 0.189 0.000 1.675 71 C CB 1.114 28.758 27.740 -0.160 0.000 2.289 71 C HN 0.533 nan 8.230 nan 0.000 0.512 72 V N 5.474 125.574 119.914 0.311 0.000 2.333 72 V HA 0.206 4.326 4.120 0.000 0.000 0.274 72 V C 0.210 176.437 176.094 0.222 0.000 1.028 72 V CA -0.346 62.099 62.300 0.241 0.000 0.851 72 V CB 1.116 33.044 31.823 0.174 0.000 1.000 72 V HN 0.715 nan 8.190 nan 0.000 0.456 73 V N 6.727 126.709 119.914 0.115 0.000 2.540 73 V HA 0.056 4.177 4.120 0.000 0.000 0.297 73 V C 1.115 177.174 176.094 -0.058 0.000 1.024 73 V CA 0.391 62.590 62.300 -0.169 0.000 1.105 73 V CB 0.621 32.329 31.823 -0.192 0.000 0.938 73 V HN 0.671 nan 8.190 nan 0.000 0.482 74 I N 2.651 123.158 120.570 -0.105 0.000 2.947 74 I HA 0.242 4.412 4.170 0.000 0.000 0.263 74 I C 0.905 177.028 176.117 0.009 0.000 1.130 74 I CA 0.884 62.177 61.300 -0.012 0.000 1.448 74 I CB -0.123 37.880 38.000 0.004 0.000 1.222 74 I HN 0.929 nan 8.210 nan 0.000 0.453 75 E N 0.033 120.214 120.200 -0.032 0.000 2.388 75 E HA 0.178 4.528 4.350 0.000 0.000 0.281 75 E C -1.226 175.385 176.600 0.018 0.000 1.046 75 E CA -0.669 55.752 56.400 0.034 0.000 0.825 75 E CB 1.480 31.207 29.700 0.046 0.000 1.243 75 E HN 0.081 nan 8.360 nan 0.000 0.438 76 H N 0.778 119.841 119.070 -0.013 0.000 2.582 76 H HA 0.413 4.969 4.556 0.000 0.000 0.345 76 H C -0.851 174.458 175.328 -0.031 0.000 1.104 76 H CA -0.024 56.011 56.048 -0.022 0.000 1.390 76 H CB 1.332 31.092 29.762 -0.004 0.000 1.461 76 H HN 0.264 nan 8.280 nan 0.000 0.551 77 V N 9.026 128.584 119.914 -0.593 0.000 2.266 77 V HA 0.161 4.282 4.120 0.000 0.000 0.266 77 V C -1.693 174.034 176.094 -0.612 0.000 1.036 77 V CA -1.092 60.934 62.300 -0.457 0.000 0.828 77 V CB 1.102 32.666 31.823 -0.432 0.000 1.081 77 V HN 0.859 nan 8.190 nan 0.000 0.449 78 P HA -0.106 nan 4.420 nan 0.000 0.222 78 P C 0.967 178.160 177.300 -0.178 0.000 1.147 78 P CA 0.993 63.968 63.100 -0.210 0.000 0.790 78 P CB 0.559 32.288 31.700 0.047 0.000 0.780 79 E N 0.256 120.335 120.200 -0.202 0.000 2.274 79 E HA -0.086 4.264 4.350 0.000 0.000 0.194 79 E C 1.585 178.048 176.600 -0.228 0.000 0.996 79 E CA 0.930 57.227 56.400 -0.171 0.000 0.840 79 E CB -0.435 29.178 29.700 -0.146 0.000 0.772 79 E HN 0.264 nan 8.360 nan 0.000 0.491 80 K N 0.456 120.629 120.400 -0.379 0.000 2.358 80 K HA 0.170 4.490 4.320 0.000 0.000 0.200 80 K C -0.370 176.019 176.600 -0.352 0.000 1.030 80 K CA -0.061 55.946 56.287 -0.468 0.000 1.097 80 K CB 0.574 32.457 32.500 -1.028 0.000 0.862 80 K HN 0.008 nan 8.250 nan 0.000 0.534 81 K N 0.787 121.022 120.400 -0.274 0.000 3.148 81 K HA -0.191 4.129 4.320 0.000 0.000 0.267 81 K C 0.303 176.821 176.600 -0.137 0.000 0.996 81 K CA 0.570 56.773 56.287 -0.141 0.000 0.737 81 K CB -1.565 30.905 32.500 -0.050 0.000 1.308 81 K HN 0.487 nan 8.250 nan 0.000 0.470 82 G N -0.025 108.612 108.800 -0.273 0.000 2.663 82 G HA2 0.540 4.500 3.960 0.000 0.000 0.299 82 G HA3 0.540 4.500 3.960 0.000 0.000 0.299 82 G C -1.566 173.261 174.900 -0.122 0.000 1.372 82 G CA -0.822 44.229 45.100 -0.082 0.000 0.781 82 G HN 0.030 nan 8.290 nan 0.000 0.491 83 E N -0.066 120.130 120.200 -0.007 0.000 2.244 83 E HA 0.449 4.799 4.350 0.000 0.000 0.266 83 E C -0.677 175.822 176.600 -0.169 0.000 0.914 83 E CA -0.932 55.380 56.400 -0.147 0.000 0.794 83 E CB 2.805 32.271 29.700 -0.391 0.000 1.210 83 E HN 0.591 nan 8.360 nan 0.000 0.414 84 R N 2.105 122.479 120.500 -0.209 0.000 2.294 84 R HA 0.446 4.786 4.340 0.000 0.000 0.319 84 R C -1.152 174.958 176.300 -0.318 0.000 0.984 84 R CA -0.295 55.699 56.100 -0.176 0.000 0.861 84 R CB 0.386 30.661 30.300 -0.041 0.000 1.104 84 R HN 0.316 nan 8.270 nan 0.000 0.451 85 F N 1.623 121.494 119.950 -0.130 0.000 2.507 85 F HA 0.288 4.815 4.527 0.000 0.000 0.327 85 F C 0.149 175.979 175.800 0.051 0.000 1.068 85 F CA -0.853 57.128 58.000 -0.032 0.000 0.965 85 F CB 1.870 40.876 39.000 0.009 0.000 1.192 85 F HN 0.482 nan 8.300 nan 0.000 0.476 86 E N 1.738 122.106 120.200 0.281 0.000 2.113 86 E HA 0.654 5.004 4.350 0.000 0.000 0.273 86 E C -1.366 175.403 176.600 0.282 0.000 0.924 86 E CA -0.453 56.091 56.400 0.239 0.000 0.764 86 E CB 1.144 30.946 29.700 0.170 0.000 1.104 86 E HN 0.662 nan 8.360 nan 0.000 0.406 87 A N 3.593 126.602 122.820 0.314 0.000 2.350 87 A HA 0.743 5.063 4.320 0.000 0.000 0.324 87 A C -0.711 177.116 177.584 0.405 0.000 1.118 87 A CA -0.668 51.595 52.037 0.377 0.000 0.783 87 A CB 1.588 20.841 19.000 0.422 0.000 1.236 87 A HN 0.572 nan 8.150 nan 0.000 0.457 88 T N 2.606 117.411 114.554 0.419 0.000 2.890 88 T HA 0.641 4.991 4.350 0.000 0.000 0.295 88 T C -1.285 173.654 174.700 0.398 0.000 0.993 88 T CA -0.103 62.187 62.100 0.317 0.000 0.979 88 T CB 0.331 69.320 68.868 0.201 0.000 0.967 88 T HN 0.954 nan 8.240 nan 0.000 0.441 89 Y N -0.436 119.918 120.300 0.091 0.000 2.702 89 Y HA 0.761 5.311 4.550 0.000 0.000 0.336 89 Y C -1.221 174.671 175.900 -0.013 0.000 1.203 89 Y CA -1.283 56.808 58.100 -0.015 0.000 1.072 89 Y CB 0.516 38.944 38.460 -0.052 0.000 1.327 89 Y HN 0.393 nan 8.280 nan 0.000 0.456 90 S N 0.986 116.665 115.700 -0.035 0.000 2.566 90 S HA 0.754 5.224 4.470 0.000 0.000 0.298 90 S C -1.610 172.762 174.600 -0.380 0.000 1.083 90 S CA -0.728 57.381 58.200 -0.153 0.000 0.978 90 S CB 1.056 64.114 63.200 -0.236 0.000 1.073 90 S HN 0.484 nan 8.310 nan 0.000 0.491 91 F N 1.830 121.542 119.950 -0.397 0.000 2.402 91 F HA 0.445 4.972 4.527 0.000 0.000 0.355 91 F C -0.694 174.773 175.800 -0.555 0.000 1.123 91 F CA -0.722 57.042 58.000 -0.394 0.000 1.021 91 F CB 0.765 39.575 39.000 -0.316 0.000 1.160 91 F HN 0.467 nan 8.300 nan 0.000 0.451 92 Y N 2.969 123.228 120.300 -0.069 0.000 2.328 92 Y HA 0.352 4.903 4.550 0.000 0.000 0.337 92 Y C -0.290 175.547 175.900 -0.105 0.000 1.008 92 Y CA -0.808 57.310 58.100 0.031 0.000 1.129 92 Y CB 0.740 39.194 38.460 -0.010 0.000 1.185 92 Y HN 0.496 nan 8.280 nan 0.000 0.476 93 F N 2.086 122.217 119.950 0.302 0.000 2.893 93 F HA 0.404 4.931 4.527 0.000 0.000 0.340 93 F C 1.222 177.232 175.800 0.351 0.000 1.300 93 F CA -0.167 58.040 58.000 0.346 0.000 1.227 93 F CB 0.128 39.397 39.000 0.450 0.000 1.044 93 F HN 0.845 nan 8.300 nan 0.000 0.512 94 G N 0.785 109.796 108.800 0.352 0.000 2.611 94 G HA2 -0.376 3.584 3.960 0.000 0.000 0.301 94 G HA3 -0.376 3.584 3.960 0.000 0.000 0.301 94 G C 0.846 175.838 174.900 0.153 0.000 1.233 94 G CA 0.633 45.851 45.100 0.197 0.000 0.993 94 G HN 0.308 nan 8.290 nan 0.000 0.553 95 D N -0.006 120.386 120.400 -0.013 0.000 2.348 95 D HA 0.059 4.699 4.640 0.000 0.000 0.216 95 D C 2.087 178.356 176.300 -0.053 0.000 0.970 95 D CA 1.067 55.025 54.000 -0.071 0.000 0.889 95 D CB -0.143 40.556 40.800 -0.168 0.000 0.912 95 D HN 0.473 nan 8.370 nan 0.000 0.524 96 Y N 0.936 121.316 120.300 0.133 0.000 2.274 96 Y HA 0.055 4.605 4.550 0.000 0.000 0.290 96 Y C 2.025 177.981 175.900 0.093 0.000 1.145 96 Y CA 0.987 59.121 58.100 0.058 0.000 1.203 96 Y CB -0.278 38.202 38.460 0.034 0.000 0.984 96 Y HN 0.048 nan 8.280 nan 0.000 0.533 97 G N -1.089 107.965 108.800 0.424 0.000 2.297 97 G HA2 0.116 4.076 3.960 0.000 0.000 0.209 97 G HA3 0.116 4.076 3.960 0.000 0.000 0.209 97 G C -1.353 173.904 174.900 0.595 0.000 1.267 97 G CA -0.483 44.881 45.100 0.439 0.000 1.127 97 G HN 0.635 nan 8.290 nan 0.000 0.498 98 H N -1.802 117.463 119.070 0.325 0.000 3.008 98 H HA 0.845 5.401 4.556 0.000 0.000 0.354 98 H C -1.282 173.906 175.328 -0.233 0.000 1.252 98 H CA -1.199 54.838 56.048 -0.019 0.000 1.117 98 H CB 1.574 31.113 29.762 -0.371 0.000 1.857 98 H HN 0.673 nan 8.280 nan 0.000 0.547 99 L N 1.742 122.694 121.223 -0.451 0.000 2.386 99 L HA 0.571 4.911 4.340 0.000 0.000 0.271 99 L C -0.658 176.144 176.870 -0.112 0.000 0.993 99 L CA -0.714 53.816 54.840 -0.516 0.000 0.819 99 L CB 2.395 43.926 42.059 -0.880 0.000 1.294 99 L HN 0.714 nan 8.230 nan 0.000 0.414 100 S N 1.704 117.361 115.700 -0.071 0.000 2.537 100 S HA 0.816 5.287 4.470 0.000 0.000 0.301 100 S C -0.598 174.017 174.600 0.025 0.000 1.092 100 S CA -0.663 57.568 58.200 0.052 0.000 1.048 100 S CB 2.226 65.495 63.200 0.114 0.000 1.053 100 S HN 0.436 nan 8.310 nan 0.000 0.501 101 V N 0.686 120.600 119.914 -0.000 0.000 3.159 101 V HA 0.929 5.049 4.120 0.000 0.000 0.308 101 V C -1.471 174.633 176.094 0.018 0.000 1.190 101 V CA -0.884 61.408 62.300 -0.015 0.000 1.037 101 V CB 1.924 33.693 31.823 -0.091 0.000 1.060 101 V HN 0.752 nan 8.190 nan 0.000 0.437 102 Q N 0.470 120.311 119.800 0.068 0.000 2.340 102 Q HA 0.834 5.174 4.340 0.000 0.000 0.276 102 Q C -0.479 175.606 176.000 0.142 0.000 1.048 102 Q CA 0.660 56.537 55.803 0.123 0.000 0.832 102 Q CB 1.907 30.711 28.738 0.110 0.000 1.373 102 Q HN 2.289 nan 8.270 nan 0.000 0.409 103 G N 2.222 111.133 108.800 0.185 0.000 2.339 103 G HA2 0.193 4.153 3.960 0.000 0.000 0.275 103 G HA3 0.193 4.153 3.960 0.000 0.000 0.275 103 G C -3.079 171.950 174.900 0.216 0.000 1.323 103 G CA -0.351 44.856 45.100 0.178 0.000 0.927 103 G HN 0.581 nan 8.290 nan 0.000 0.486 104 P HA 0.367 nan 4.420 nan 0.000 0.285 104 P C -1.595 175.849 177.300 0.239 0.000 1.259 104 P CA -0.032 63.175 63.100 0.177 0.000 0.794 104 P CB 1.011 32.776 31.700 0.108 0.000 0.940 105 Y N 4.567 124.933 120.300 0.111 0.000 2.376 105 Y HA 0.477 5.027 4.550 0.000 0.000 0.326 105 Y C -1.228 174.706 175.900 0.056 0.000 0.970 105 Y CA -1.034 57.106 58.100 0.066 0.000 1.248 105 Y CB 0.826 39.303 38.460 0.029 0.000 1.117 105 Y HN 0.159 nan 8.280 nan 0.000 0.476 106 L N 6.034 126.974 121.223 -0.472 0.000 2.296 106 L HA 0.304 4.644 4.340 0.000 0.000 0.286 106 L C 1.291 177.641 176.870 -0.867 0.000 1.023 106 L CA -0.558 53.849 54.840 -0.722 0.000 0.812 106 L CB 1.968 43.522 42.059 -0.842 0.000 1.223 106 L HN 0.785 nan 8.230 nan 0.000 0.421 107 T N -1.746 112.360 114.554 -0.747 0.000 3.051 107 T HA -0.166 4.185 4.350 0.000 0.000 0.269 107 T C 1.116 175.596 174.700 -0.368 0.000 1.127 107 T CA 1.120 62.877 62.100 -0.573 0.000 1.107 107 T CB -0.347 68.155 68.868 -0.609 0.000 0.898 107 T HN 0.672 nan 8.240 nan 0.000 0.517 108 Y N 1.016 121.163 120.300 -0.255 0.000 2.481 108 Y HA 0.554 5.104 4.550 0.000 0.000 0.247 108 Y C 0.261 176.101 175.900 -0.100 0.000 1.151 108 Y CA -1.091 56.905 58.100 -0.172 0.000 1.238 108 Y CB 0.056 38.419 38.460 -0.162 0.000 1.179 108 Y HN 0.556 nan 8.280 nan 0.000 0.524 109 E N -0.880 119.139 120.200 -0.302 0.000 2.396 109 E HA 0.201 4.552 4.350 0.000 0.000 0.280 109 E C -1.813 174.684 176.600 -0.172 0.000 1.065 109 E CA -0.987 55.319 56.400 -0.156 0.000 0.831 109 E CB 0.772 30.436 29.700 -0.061 0.000 1.272 109 E HN -0.081 nan 8.360 nan 0.000 0.443 110 D N 1.179 121.521 120.400 -0.096 0.000 2.382 110 D HA 0.326 4.966 4.640 0.000 0.000 0.240 110 D C -0.190 176.048 176.300 -0.104 0.000 1.146 110 D CA 0.513 54.447 54.000 -0.111 0.000 0.897 110 D CB 1.244 41.977 40.800 -0.112 0.000 1.197 110 D HN 0.541 nan 8.370 nan 0.000 0.432 111 S N -0.294 115.329 115.700 -0.129 0.000 2.685 111 S HA 0.716 5.187 4.470 0.000 0.000 0.282 111 S C -1.114 173.383 174.600 -0.171 0.000 1.159 111 S CA -0.971 57.202 58.200 -0.046 0.000 0.833 111 S CB 0.999 64.213 63.200 0.022 0.000 1.151 111 S HN 0.237 nan 8.310 nan 0.000 0.485 112 F N 0.485 120.447 119.950 0.020 0.000 2.458 112 F HA 0.675 5.202 4.527 0.000 0.000 0.336 112 F C -0.552 175.272 175.800 0.041 0.000 1.114 112 F CA -0.695 57.317 58.000 0.020 0.000 0.987 112 F CB 1.590 40.593 39.000 0.006 0.000 1.130 112 F HN 0.408 nan 8.300 nan 0.000 0.458 113 L N 2.774 124.110 121.223 0.189 0.000 2.334 113 L HA 0.733 5.073 4.340 0.000 0.000 0.272 113 L C 0.080 177.028 176.870 0.130 0.000 1.020 113 L CA -0.832 54.097 54.840 0.149 0.000 0.812 113 L CB 1.479 43.610 42.059 0.120 0.000 1.264 113 L HN 0.677 nan 8.230 nan 0.000 0.439 114 A N 2.606 125.493 122.820 0.112 0.000 2.488 114 A HA 0.421 4.741 4.320 0.000 0.000 0.249 114 A C -0.052 177.580 177.584 0.081 0.000 1.083 114 A CA -0.091 52.004 52.037 0.097 0.000 0.768 114 A CB -0.458 18.594 19.000 0.087 0.000 1.017 114 A HN 0.614 nan 8.150 nan 0.000 0.496 115 I N 3.229 123.853 120.570 0.091 0.000 2.363 115 I HA 0.073 4.243 4.170 0.000 0.000 0.292 115 I C 1.612 177.775 176.117 0.076 0.000 1.075 115 I CA 0.206 61.553 61.300 0.079 0.000 1.333 115 I CB 1.028 39.081 38.000 0.087 0.000 1.415 115 I HN 0.883 nan 8.210 nan 0.000 0.502 116 T N 1.533 116.120 114.554 0.055 0.000 3.081 116 T HA 0.401 4.751 4.350 0.000 0.000 0.255 116 T C 0.788 175.515 174.700 0.046 0.000 1.113 116 T CA 0.262 62.397 62.100 0.057 0.000 1.082 116 T CB 0.269 69.172 68.868 0.059 0.000 0.939 116 T HN 0.829 nan 8.240 nan 0.000 0.506 117 G N -1.307 107.504 108.800 0.019 0.000 2.359 117 G HA2 0.496 4.456 3.960 0.000 0.000 0.293 117 G HA3 0.496 4.456 3.960 0.000 0.000 0.293 117 G C -0.676 174.155 174.900 -0.115 0.000 1.300 117 G CA -0.356 44.738 45.100 -0.009 0.000 0.888 117 G HN 0.828 nan 8.290 nan 0.000 0.541 118 G N -1.730 106.977 108.800 -0.156 0.000 2.606 118 G HA2 1.064 5.024 3.960 0.000 0.000 0.300 118 G HA3 1.064 5.024 3.960 0.000 0.000 0.300 118 G C -0.727 174.025 174.900 -0.246 0.000 1.360 118 G CA 0.699 45.586 45.100 -0.356 0.000 0.783 118 G HN 2.209 nan 8.290 nan 0.000 0.484 119 A N -2.142 120.523 122.820 -0.260 0.000 2.564 119 A HA 1.070 5.390 4.320 0.000 0.000 0.288 119 A C 0.768 178.395 177.584 0.072 0.000 1.164 119 A CA 0.611 52.642 52.037 -0.010 0.000 0.712 119 A CB 1.007 20.087 19.000 0.133 0.000 1.303 119 A HN 2.762 nan 8.150 nan 0.000 0.418 120 G N -0.221 108.621 108.800 0.070 0.000 2.550 120 G HA2 -0.204 3.756 3.960 0.000 0.000 0.277 120 G HA3 -0.204 3.756 3.960 0.000 0.000 0.277 120 G C 1.164 176.024 174.900 -0.067 0.000 1.190 120 G CA 1.237 46.358 45.100 0.036 0.000 0.971 120 G HN 2.252 nan 8.290 nan 0.000 0.559 121 I N -2.003 118.448 120.570 -0.198 0.000 2.700 121 I HA 0.190 4.360 4.170 0.000 0.000 0.261 121 I C 2.044 177.867 176.117 -0.491 0.000 1.219 121 I CA 1.929 62.990 61.300 -0.398 0.000 1.463 121 I CB -0.309 37.362 38.000 -0.549 0.000 1.092 121 I HN 0.221 nan 8.210 nan 0.000 0.452 122 F N 1.646 121.491 119.950 -0.175 0.000 2.693 122 F HA 0.298 4.825 4.527 0.000 0.000 0.303 122 F C 1.241 176.936 175.800 -0.175 0.000 1.097 122 F CA -0.517 57.343 58.000 -0.234 0.000 1.330 122 F CB -0.507 38.287 39.000 -0.343 0.000 1.067 122 F HN 0.074 nan 8.300 nan 0.000 0.565 123 E N 1.144 121.342 120.200 -0.002 0.000 2.529 123 E HA 0.076 4.426 4.350 0.000 0.000 0.259 123 E C 1.346 177.953 176.600 0.012 0.000 0.966 123 E CA 1.121 57.521 56.400 -0.001 0.000 0.937 123 E CB 0.505 30.203 29.700 -0.004 0.000 0.923 123 E HN 0.592 nan 8.360 nan 0.000 0.468 124 G N 2.938 111.755 108.800 0.028 0.000 2.162 124 G HA2 -0.322 3.639 3.960 0.000 0.000 0.260 124 G HA3 -0.322 3.639 3.960 0.000 0.000 0.260 124 G C 0.433 175.409 174.900 0.127 0.000 0.976 124 G CA 0.413 45.553 45.100 0.068 0.000 0.655 124 G HN 0.907 nan 8.290 nan 0.000 0.533 125 A N -0.171 122.692 122.820 0.071 0.000 2.540 125 A HA 0.615 4.936 4.320 0.000 0.000 0.239 125 A C 0.066 177.743 177.584 0.156 0.000 1.061 125 A CA 1.068 53.138 52.037 0.055 0.000 0.758 125 A CB 0.004 18.988 19.000 -0.027 0.000 0.991 125 A HN 1.941 nan 8.150 nan 0.000 0.502 126 Y N -0.711 119.586 120.300 -0.004 0.000 2.689 126 Y HA 0.783 5.333 4.550 0.000 0.000 0.333 126 Y C 0.366 176.286 175.900 0.034 0.000 1.190 126 Y CA -0.522 57.584 58.100 0.011 0.000 1.063 126 Y CB 0.575 39.039 38.460 0.008 0.000 1.294 126 Y HN 1.895 nan 8.280 nan 0.000 0.466 127 G N 0.964 109.854 108.800 0.149 0.000 2.295 127 G HA2 0.315 4.275 3.960 0.000 0.000 0.195 127 G HA3 0.315 4.275 3.960 0.000 0.000 0.195 127 G C -1.801 173.169 174.900 0.117 0.000 1.269 127 G CA -0.307 44.836 45.100 0.072 0.000 1.170 127 G HN 1.301 nan 8.290 nan 0.000 0.511 128 Q N -1.746 118.141 119.800 0.144 0.000 2.501 128 Q HA 0.796 5.136 4.340 0.000 0.000 0.288 128 Q C -1.675 174.478 176.000 0.256 0.000 1.051 128 Q CA -1.116 54.803 55.803 0.193 0.000 0.788 128 Q CB 2.835 31.682 28.738 0.182 0.000 1.469 128 Q HN 1.670 nan 8.270 nan 0.000 0.416 129 V N 0.748 120.764 119.914 0.169 0.000 2.686 129 V HA 0.504 4.624 4.120 0.000 0.000 0.306 129 V C -1.440 174.567 176.094 -0.144 0.000 1.065 129 V CA -0.661 61.558 62.300 -0.136 0.000 0.894 129 V CB 2.029 33.381 31.823 -0.785 0.000 1.004 129 V HN 0.824 nan 8.190 nan 0.000 0.424 130 K N 6.276 126.488 120.400 -0.314 0.000 2.227 130 K HA 0.529 4.849 4.320 0.000 0.000 0.280 130 K C -1.078 175.223 176.600 -0.498 0.000 1.041 130 K CA -0.555 55.306 56.287 -0.709 0.000 0.905 130 K CB 1.321 33.424 32.500 -0.662 0.000 1.068 130 K HN 0.768 nan 8.250 nan 0.000 0.470 131 L N 4.943 125.902 121.223 -0.440 0.000 2.272 131 L HA 0.302 4.642 4.340 0.000 0.000 0.289 131 L C -1.118 175.534 176.870 -0.363 0.000 1.032 131 L CA -0.407 54.156 54.840 -0.463 0.000 0.810 131 L CB 1.122 43.057 42.059 -0.207 0.000 1.205 131 L HN 0.734 nan 8.230 nan 0.000 0.422 132 Q N 4.818 124.401 119.800 -0.361 0.000 2.348 132 Q HA 0.258 4.598 4.340 0.000 0.000 0.265 132 Q C -1.068 174.861 176.000 -0.119 0.000 0.998 132 Q CA -0.581 55.125 55.803 -0.162 0.000 0.831 132 Q CB 1.979 30.698 28.738 -0.032 0.000 1.251 132 Q HN 0.618 nan 8.270 nan 0.000 0.456 133 Q N 2.592 122.362 119.800 -0.051 0.000 2.267 133 Q HA 0.317 4.658 4.340 0.000 0.000 0.255 133 Q C -0.414 175.612 176.000 0.043 0.000 0.923 133 Q CA -0.217 55.596 55.803 0.017 0.000 0.925 133 Q CB 1.083 29.881 28.738 0.100 0.000 1.195 133 Q HN 0.672 nan 8.270 nan 0.000 0.417 134 L N 2.031 123.295 121.223 0.068 0.000 2.433 134 L HA 0.317 4.657 4.340 0.000 0.000 0.200 134 L C -0.054 176.865 176.870 0.082 0.000 1.059 134 L CA -0.109 54.774 54.840 0.072 0.000 0.835 134 L CB 0.718 42.831 42.059 0.090 0.000 1.076 134 L HN 0.482 nan 8.230 nan 0.000 0.481 135 V N -0.479 119.495 119.914 0.100 0.000 2.525 135 V HA 0.260 4.380 4.120 0.000 0.000 0.299 135 V C -1.146 175.042 176.094 0.158 0.000 1.034 135 V CA -0.718 61.647 62.300 0.109 0.000 0.863 135 V CB 1.747 33.612 31.823 0.070 0.000 0.999 135 V HN 0.028 nan 8.190 nan 0.000 0.423 136 Y N 8.572 128.903 120.300 0.052 0.000 2.436 136 Y HA 0.490 5.040 4.550 0.000 0.000 0.336 136 Y C -1.156 174.779 175.900 0.058 0.000 1.049 136 Y CA -1.824 56.315 58.100 0.064 0.000 1.294 136 Y CB 1.439 39.949 38.460 0.083 0.000 1.179 136 Y HN 0.547 nan 8.280 nan 0.000 0.520 137 P HA 0.117 nan 4.420 nan 0.000 0.269 137 P C 0.513 177.745 177.300 -0.113 0.000 1.478 137 P CA 0.287 63.172 63.100 -0.358 0.000 1.045 137 P CB 0.243 31.600 31.700 -0.573 0.000 1.512 138 T N -2.967 111.564 114.554 -0.038 0.000 3.051 138 T HA 0.195 4.545 4.350 0.000 0.000 0.255 138 T C 0.662 175.391 174.700 0.050 0.000 1.085 138 T CA 0.282 62.379 62.100 -0.004 0.000 1.109 138 T CB 0.037 68.906 68.868 0.001 0.000 0.921 138 T HN 0.056 nan 8.240 nan 0.000 0.488 139 K N 0.865 121.310 120.400 0.074 0.000 2.541 139 K HA 0.640 4.960 4.320 0.000 0.000 0.250 139 K C -1.948 174.729 176.600 0.128 0.000 0.950 139 K CA -0.714 55.650 56.287 0.129 0.000 0.805 139 K CB 2.203 34.781 32.500 0.129 0.000 1.166 139 K HN -0.029 nan 8.250 nan 0.000 0.430 140 L N 2.667 123.978 121.223 0.146 0.000 2.370 140 L HA 0.573 4.913 4.340 0.000 0.000 0.266 140 L C -1.207 175.684 176.870 0.034 0.000 1.002 140 L CA -0.654 54.189 54.840 0.005 0.000 0.818 140 L CB 1.392 43.361 42.059 -0.150 0.000 1.325 140 L HN 0.536 nan 8.230 nan 0.000 0.418 141 F N 2.053 121.774 119.950 -0.381 0.000 2.507 141 F HA 0.641 5.168 4.527 0.000 0.000 0.325 141 F C -1.394 174.059 175.800 -0.578 0.000 1.116 141 F CA -0.703 56.989 58.000 -0.514 0.000 0.930 141 F CB 1.179 39.841 39.000 -0.562 0.000 1.146 141 F HN 0.293 nan 8.300 nan 0.000 0.447 142 Y N 2.896 122.677 120.300 -0.865 0.000 2.364 142 Y HA 0.502 5.052 4.550 0.000 0.000 0.340 142 Y C -0.081 175.176 175.900 -1.071 0.000 0.975 142 Y CA -0.888 56.712 58.100 -0.835 0.000 1.089 142 Y CB 2.298 40.380 38.460 -0.630 0.000 1.192 142 Y HN 0.470 nan 8.280 nan 0.000 0.454 143 T N 4.782 118.894 114.554 -0.738 0.000 2.842 143 T HA 0.385 4.735 4.350 0.000 0.000 0.308 143 T C -0.767 173.507 174.700 -0.711 0.000 1.041 143 T CA -0.650 61.049 62.100 -0.669 0.000 0.964 143 T CB -0.317 68.207 68.868 -0.574 0.000 0.972 143 T HN 0.231 nan 8.240 nan 0.000 0.460 144 F N 2.564 122.202 119.950 -0.520 0.000 2.467 144 F HA 0.284 4.811 4.527 0.000 0.000 0.362 144 F C 0.284 175.777 175.800 -0.511 0.000 1.090 144 F CA -0.696 57.053 58.000 -0.418 0.000 1.202 144 F CB 0.364 39.132 39.000 -0.386 0.000 1.113 144 F HN 0.550 nan 8.300 nan 0.000 0.541 145 Y N 4.623 124.953 120.300 0.050 0.000 2.802 145 Y HA 0.358 4.908 4.550 0.000 0.000 0.330 145 Y C -0.181 175.695 175.900 -0.041 0.000 1.193 145 Y CA -0.517 57.589 58.100 0.010 0.000 1.427 145 Y CB -0.057 38.415 38.460 0.019 0.000 1.357 145 Y HN 0.337 nan 8.280 nan 0.000 0.501 146 L N 4.288 125.517 121.223 0.010 0.000 2.281 146 L HA 0.360 4.700 4.340 0.000 0.000 0.285 146 L C -0.066 176.707 176.870 -0.162 0.000 1.074 146 L CA -0.166 54.627 54.840 -0.077 0.000 0.817 146 L CB 0.651 42.659 42.059 -0.085 0.000 1.168 146 L HN 0.448 nan 8.230 nan 0.000 0.434 147 K N 1.362 121.556 120.400 -0.344 0.000 2.281 147 K HA 0.637 4.958 4.320 0.000 0.000 0.242 147 K C 0.730 177.038 176.600 -0.485 0.000 0.971 147 K CA -0.279 55.688 56.287 -0.533 0.000 0.834 147 K CB 1.874 33.772 32.500 -1.003 0.000 1.181 147 K HN 0.662 nan 8.250 nan 0.000 0.435 148 G N 0.620 109.300 108.800 -0.200 0.000 2.179 148 G HA2 -0.255 3.705 3.960 0.000 0.000 0.260 148 G HA3 -0.255 3.705 3.960 0.000 0.000 0.260 148 G C 0.098 175.016 174.900 0.030 0.000 0.977 148 G CA -0.044 45.110 45.100 0.090 0.000 0.641 148 G HN 0.366 nan 8.290 nan 0.000 0.533 149 L N 0.093 121.292 121.223 -0.040 0.000 2.483 149 L HA 0.406 4.746 4.340 0.000 0.000 0.276 149 L C 2.084 178.924 176.870 -0.050 0.000 1.213 149 L CA 0.213 55.019 54.840 -0.058 0.000 0.843 149 L CB 0.492 42.488 42.059 -0.104 0.000 1.107 149 L HN 0.204 nan 8.230 nan 0.000 0.487 150 A N 2.792 125.575 122.820 -0.061 0.000 2.014 150 A HA -0.000 4.320 4.320 0.000 0.000 0.218 150 A C 0.771 178.321 177.584 -0.057 0.000 1.163 150 A CA 1.012 53.020 52.037 -0.048 0.000 0.652 150 A CB -0.216 18.756 19.000 -0.047 0.000 0.808 150 A HN 0.859 nan 8.150 nan 0.000 0.449 151 N N -0.663 117.987 118.700 -0.084 0.000 2.732 151 N HA 0.221 4.961 4.740 0.000 0.000 0.259 151 N C -1.950 173.499 175.510 -0.103 0.000 1.402 151 N CA -0.715 52.285 53.050 -0.083 0.000 0.829 151 N CB 0.693 39.130 38.487 -0.084 0.000 1.495 151 N HN -0.005 nan 8.380 nan 0.000 0.511 152 D N 1.039 121.386 120.400 -0.088 0.000 2.443 152 D HA 0.129 4.770 4.640 0.000 0.000 0.239 152 D C 0.400 176.617 176.300 -0.138 0.000 1.136 152 D CA 0.254 54.197 54.000 -0.095 0.000 0.879 152 D CB 0.734 41.492 40.800 -0.069 0.000 1.195 152 D HN 0.254 nan 8.370 nan 0.000 0.443 153 L N 3.912 125.039 121.223 -0.161 0.000 2.485 153 L HA 0.105 4.446 4.340 0.000 0.000 0.275 153 L C -1.555 175.197 176.870 -0.196 0.000 1.207 153 L CA -1.284 53.419 54.840 -0.228 0.000 0.855 153 L CB -0.065 41.868 42.059 -0.209 0.000 1.114 153 L HN 0.219 nan 8.230 nan 0.000 0.485 154 P HA 0.030 nan 4.420 nan 0.000 0.269 154 P C 0.708 177.932 177.300 -0.126 0.000 1.209 154 P CA -0.238 62.757 63.100 -0.174 0.000 0.776 154 P CB 0.792 32.354 31.700 -0.230 0.000 0.876 155 L N 1.416 122.607 121.223 -0.054 0.000 2.131 155 L HA -0.176 4.164 4.340 0.000 0.000 0.210 155 L C 2.427 179.294 176.870 -0.005 0.000 1.092 155 L CA 1.644 56.469 54.840 -0.024 0.000 0.759 155 L CB -0.916 41.141 42.059 -0.002 0.000 0.903 155 L HN 0.522 nan 8.230 nan 0.000 0.435 156 E N 0.821 121.027 120.200 0.011 0.000 2.409 156 E HA -0.176 4.174 4.350 0.000 0.000 0.198 156 E C 1.916 178.543 176.600 0.046 0.000 1.024 156 E CA 0.880 57.312 56.400 0.053 0.000 0.861 156 E CB -0.128 29.641 29.700 0.115 0.000 0.788 156 E HN 0.563 nan 8.360 nan 0.000 0.521 157 L N 0.954 122.158 121.223 -0.031 0.000 2.529 157 L HA 0.103 4.443 4.340 0.000 0.000 0.223 157 L C 1.666 178.546 176.870 0.016 0.000 1.113 157 L CA 1.007 55.839 54.840 -0.013 0.000 0.861 157 L CB 0.238 42.204 42.059 -0.156 0.000 1.012 157 L HN 0.266 nan 8.230 nan 0.000 0.461 158 T N -3.356 111.198 114.554 0.001 0.000 3.228 158 T HA 0.254 4.604 4.350 0.000 0.000 0.278 158 T C 0.840 175.562 174.700 0.036 0.000 1.014 158 T CA -0.254 61.852 62.100 0.010 0.000 0.904 158 T CB 0.151 69.004 68.868 -0.024 0.000 1.110 158 T HN 0.109 nan 8.240 nan 0.000 0.541 159 G N 1.474 110.309 108.800 0.058 0.000 2.432 159 G HA2 0.362 4.322 3.960 0.000 0.000 0.239 159 G HA3 0.362 4.322 3.960 0.000 0.000 0.239 159 G C 0.167 175.115 174.900 0.081 0.000 1.291 159 G CA -0.454 44.685 45.100 0.064 0.000 0.863 159 G HN 0.359 nan 8.290 nan 0.000 0.560 160 T N 4.848 119.443 114.554 0.068 0.000 2.596 160 T HA 0.071 4.421 4.350 0.000 0.000 0.252 160 T C -1.632 173.133 174.700 0.109 0.000 1.033 160 T CA -0.173 61.973 62.100 0.077 0.000 1.215 160 T CB 0.122 69.024 68.868 0.056 0.000 1.011 160 T HN 0.442 nan 8.240 nan 0.000 0.498 161 P HA 0.129 nan 4.420 nan 0.000 0.269 161 P C -0.074 177.315 177.300 0.148 0.000 1.209 161 P CA -0.455 62.778 63.100 0.223 0.000 0.776 161 P CB 0.426 32.328 31.700 0.336 0.000 0.876 162 V N 5.025 125.033 119.914 0.158 0.000 2.540 162 V HA 0.035 4.155 4.120 0.000 0.000 0.297 162 V C -1.748 174.343 176.094 -0.005 0.000 1.024 162 V CA -0.876 61.456 62.300 0.054 0.000 1.105 162 V CB -0.412 31.398 31.823 -0.021 0.000 0.938 162 V HN 0.587 nan 8.190 nan 0.000 0.482 163 P HA 0.173 nan 4.420 nan 0.000 0.267 163 P C -2.462 174.734 177.300 -0.174 0.000 1.205 163 P CA -1.108 61.920 63.100 -0.121 0.000 0.765 163 P CB -0.227 31.435 31.700 -0.063 0.000 0.828 164 P HA 0.088 nan 4.420 nan 0.000 0.268 164 P C -0.404 176.831 177.300 -0.108 0.000 1.204 164 P CA 0.312 63.242 63.100 -0.282 0.000 0.768 164 P CB 0.589 31.990 31.700 -0.499 0.000 0.842 165 S N 1.338 117.013 115.700 -0.041 0.000 2.661 165 S HA 0.322 4.792 4.470 0.000 0.000 0.268 165 S C 0.701 175.301 174.600 -0.000 0.000 1.162 165 S CA -0.863 57.323 58.200 -0.022 0.000 0.817 165 S CB 1.232 64.412 63.200 -0.033 0.000 1.141 165 S HN 0.206 nan 8.310 nan 0.000 0.477 166 K N 0.194 120.596 120.400 0.002 0.000 2.280 166 K HA -0.001 4.320 4.320 0.000 0.000 0.202 166 K C 0.371 176.965 176.600 -0.009 0.000 1.047 166 K CA 1.531 57.824 56.287 0.010 0.000 0.942 166 K CB -0.200 32.308 32.500 0.013 0.000 0.739 166 K HN 0.491 nan 8.250 nan 0.000 0.457 167 D N 0.845 121.229 120.400 -0.028 0.000 2.349 167 D HA 0.018 4.658 4.640 0.000 0.000 0.214 167 D C 0.491 176.744 176.300 -0.078 0.000 1.063 167 D CA -0.005 53.968 54.000 -0.044 0.000 0.847 167 D CB -0.048 40.728 40.800 -0.039 0.000 0.933 167 D HN 0.196 nan 8.370 nan 0.000 0.513 168 I N -0.115 120.394 120.570 -0.102 0.000 2.872 168 I HA 0.089 4.260 4.170 0.000 0.000 0.291 168 I C 0.099 176.092 176.117 -0.205 0.000 1.216 168 I CA 0.228 61.412 61.300 -0.192 0.000 1.424 168 I CB 0.544 38.357 38.000 -0.313 0.000 1.351 168 I HN -0.297 nan 8.210 nan 0.000 0.592 169 E N 4.798 124.845 120.200 -0.253 0.000 2.356 169 E HA 0.498 4.848 4.350 0.000 0.000 0.275 169 E C -2.614 173.777 176.600 -0.349 0.000 0.904 169 E CA -1.707 54.540 56.400 -0.254 0.000 0.757 169 E CB 1.525 31.120 29.700 -0.175 0.000 1.232 169 E HN 0.510 nan 8.360 nan 0.000 0.442 170 P HA 0.150 nan 4.420 nan 0.000 0.272 170 P C -0.564 176.543 177.300 -0.321 0.000 1.240 170 P CA -0.383 62.370 63.100 -0.578 0.000 0.791 170 P CB 0.329 31.331 31.700 -1.163 0.000 0.978 171 A N 3.017 125.698 122.820 -0.231 0.000 2.567 171 A HA 0.128 4.448 4.320 0.000 0.000 0.240 171 A C -1.130 176.392 177.584 -0.102 0.000 1.053 171 A CA -0.549 51.413 52.037 -0.124 0.000 0.755 171 A CB -1.245 17.716 19.000 -0.064 0.000 0.978 171 A HN 0.407 nan 8.150 nan 0.000 0.507 172 P HA -0.268 nan 4.420 nan 0.000 0.217 172 P C 1.303 178.585 177.300 -0.031 0.000 1.151 172 P CA 2.010 65.079 63.100 -0.052 0.000 0.849 172 P CB 0.095 31.770 31.700 -0.041 0.000 0.787 173 E N -0.520 119.667 120.200 -0.023 0.000 2.150 173 E HA -0.119 4.231 4.350 0.000 0.000 0.193 173 E C 1.967 178.567 176.600 -0.000 0.000 0.985 173 E CA 1.261 57.656 56.400 -0.008 0.000 0.814 173 E CB -0.968 28.731 29.700 -0.003 0.000 0.752 173 E HN 0.139 nan 8.360 nan 0.000 0.466 174 A N 2.307 125.133 122.820 0.011 0.000 1.873 174 A HA -0.183 4.137 4.320 0.000 0.000 0.215 174 A C 2.228 179.879 177.584 0.112 0.000 1.186 174 A CA 1.755 53.835 52.037 0.072 0.000 0.616 174 A CB -0.518 18.569 19.000 0.145 0.000 0.823 174 A HN 0.207 nan 8.150 nan 0.000 0.442 175 K N -0.328 120.110 120.400 0.063 0.000 2.103 175 K HA -0.083 4.237 4.320 0.000 0.000 0.207 175 K C 1.856 178.480 176.600 0.040 0.000 1.048 175 K CA 1.248 57.578 56.287 0.071 0.000 0.930 175 K CB -0.279 32.215 32.500 -0.010 0.000 0.716 175 K HN 0.382 nan 8.250 nan 0.000 0.444 176 A N 0.617 123.445 122.820 0.013 0.000 2.206 176 A HA 0.092 4.412 4.320 0.000 0.000 0.211 176 A C 0.813 178.399 177.584 0.004 0.000 1.158 176 A CA 0.582 52.623 52.037 0.008 0.000 0.761 176 A CB -0.380 18.621 19.000 0.002 0.000 0.801 176 A HN 0.499 nan 8.150 nan 0.000 0.473 177 L N -0.597 120.615 121.223 -0.017 0.000 3.717 177 L HA -0.175 4.166 4.340 0.000 0.000 0.411 177 L C -0.652 176.208 176.870 -0.016 0.000 1.233 177 L CA -0.015 54.793 54.840 -0.054 0.000 0.917 177 L CB -2.042 40.010 42.059 -0.012 0.000 1.902 177 L HN 0.404 nan 8.230 nan 0.000 0.894 178 E N 0.131 120.325 120.200 -0.010 0.000 2.392 178 E HA 0.078 4.428 4.350 0.000 0.000 0.264 178 E C -1.206 175.401 176.600 0.011 0.000 1.024 178 E CA -1.514 54.890 56.400 0.007 0.000 0.903 178 E CB 0.531 30.235 29.700 0.007 0.000 0.963 178 E HN 0.041 nan 8.360 nan 0.000 0.432 179 P HA -0.219 nan 4.420 nan 0.000 0.216 179 P C 1.415 178.736 177.300 0.035 0.000 1.154 179 P CA 1.878 65.002 63.100 0.040 0.000 0.865 179 P CB 0.129 31.852 31.700 0.039 0.000 0.789 180 S N -1.659 114.057 115.700 0.027 0.000 2.474 180 S HA 0.003 4.473 4.470 0.000 0.000 0.235 180 S C 1.916 176.533 174.600 0.028 0.000 0.997 180 S CA 1.084 59.301 58.200 0.028 0.000 0.949 180 S CB -1.357 61.857 63.200 0.023 0.000 0.766 180 S HN 0.221 nan 8.310 nan 0.000 0.517 181 G N 0.994 109.804 108.800 0.016 0.000 3.233 181 G HA2 0.448 4.409 3.960 0.000 0.000 0.234 181 G HA3 0.448 4.409 3.960 0.000 0.000 0.234 181 G C 0.094 174.987 174.900 -0.011 0.000 1.137 181 G CA 0.326 45.434 45.100 0.014 0.000 0.763 181 G HN 0.846 nan 8.290 nan 0.000 0.549 182 V N -1.134 118.766 119.914 -0.023 0.000 2.876 182 V HA 0.773 4.893 4.120 0.000 0.000 0.312 182 V C -0.001 176.131 176.094 0.063 0.000 1.085 182 V CA -1.735 60.520 62.300 -0.074 0.000 0.945 182 V CB 1.814 33.480 31.823 -0.263 0.000 1.017 182 V HN 0.281 nan 8.190 nan 0.000 0.428 183 I N 0.777 121.421 120.570 0.124 0.000 3.021 183 I HA 0.564 4.735 4.170 0.000 0.000 0.303 183 I C 0.690 176.932 176.117 0.208 0.000 1.044 183 I CA 0.063 61.476 61.300 0.188 0.000 1.266 183 I CB 1.331 39.494 38.000 0.271 0.000 1.447 183 I HN 0.713 nan 8.210 nan 0.000 0.593 184 S N 3.058 118.831 115.700 0.121 0.000 2.515 184 S HA 0.058 4.528 4.470 0.000 0.000 0.285 184 S C 0.395 175.025 174.600 0.050 0.000 1.265 184 S CA 0.103 58.343 58.200 0.067 0.000 1.079 184 S CB -0.853 62.337 63.200 -0.017 0.000 0.877 184 S HN 0.859 nan 8.310 nan 0.000 0.493 185 N N 2.189 120.909 118.700 0.033 0.000 2.735 185 N HA -0.212 4.528 4.740 0.000 0.000 0.248 185 N C -0.428 175.035 175.510 -0.079 0.000 1.083 185 N CA 1.131 54.128 53.050 -0.089 0.000 0.703 185 N CB -2.153 36.285 38.487 -0.082 0.000 1.005 185 N HN 0.828 nan 8.380 nan 0.000 0.550 186 Y N -1.071 119.235 120.300 0.010 0.000 2.993 186 Y HA 0.071 4.621 4.550 0.000 0.000 0.340 186 Y C 0.899 176.797 175.900 -0.004 0.000 1.273 186 Y CA -0.413 57.699 58.100 0.019 0.000 1.545 186 Y CB -0.014 38.449 38.460 0.005 0.000 1.275 186 Y HN 0.044 nan 8.280 nan 0.000 0.617 187 T N 5.547 120.143 114.554 0.070 0.000 2.916 187 T HA 0.119 4.469 4.350 0.000 0.000 0.303 187 T C -0.103 174.578 174.700 -0.032 0.000 1.025 187 T CA -0.350 61.728 62.100 -0.035 0.000 1.142 187 T CB 0.234 69.117 68.868 0.026 0.000 0.947 187 T HN 0.831 nan 8.240 nan 0.000 0.544 188 N N 0.000 118.628 118.700 -0.120 0.000 1.763 188 N HA 0.000 4.740 4.740 0.000 0.000 0.220 188 N CA 0.000 53.008 53.050 -0.070 0.000 0.885 188 N CB 0.000 38.447 38.487 -0.066 0.000 1.341 188 N HN 0.000 nan 8.380 nan 0.000 0.667