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 1u5w_1_B DATA FIRST_RESID 3 DATA SEQUENCE IMHQVVCATT NPAKIQAILQ AFHEIFGEGS CHIASVAVES GVPEQPFGSE DATA SEQUENCE ETRAGARNRV ANARRLLPEA DFWVAIEAGI DGDSTFSWVV IENASQRGEA DATA SEQUENCE RSATLPLPAV ILEKVREGEA LGPVMSRYTG IDEIGRKEGA IGVFTAGKLT DATA SEQUENCE RASVYHQAVI LALSPFHNAV YS 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 175.928 176.117 -0.315 0.000 1.063 3 I CA 0.000 61.202 61.300 -0.163 0.000 1.566 3 I CB 0.000 37.913 38.000 -0.146 0.000 1.214 4 M N 2.308 121.731 119.600 -0.296 0.000 2.088 4 M HA 0.440 4.920 4.480 -0.000 0.000 0.346 4 M C -1.063 175.035 176.300 -0.337 0.000 1.111 4 M CA -0.222 54.908 55.300 -0.283 0.000 1.017 4 M CB 0.402 32.925 32.600 -0.127 0.000 1.568 4 M HN 0.370 nan 8.290 nan 0.000 0.445 5 H N 3.277 122.278 119.070 -0.116 0.000 2.473 5 H HA 0.243 4.799 4.556 -0.000 0.000 0.327 5 H C -0.697 174.554 175.328 -0.128 0.000 1.105 5 H CA -0.358 55.623 56.048 -0.111 0.000 1.280 5 H CB 1.351 31.026 29.762 -0.145 0.000 1.450 5 H HN 0.509 nan 8.280 nan 0.000 0.492 6 Q N 3.082 122.885 119.800 0.005 0.000 2.398 6 Q HA 0.241 4.580 4.340 -0.000 0.000 0.251 6 Q C -1.136 174.746 176.000 -0.197 0.000 0.999 6 Q CA -0.694 55.064 55.803 -0.074 0.000 0.874 6 Q CB 0.803 29.486 28.738 -0.091 0.000 1.215 6 Q HN 0.401 nan 8.270 nan 0.000 0.470 7 V N 4.656 124.417 119.914 -0.255 0.000 2.328 7 V HA 0.320 4.440 4.120 -0.000 0.000 0.278 7 V C 0.092 176.001 176.094 -0.308 0.000 1.021 7 V CA -0.717 61.337 62.300 -0.409 0.000 0.838 7 V CB 1.648 33.012 31.823 -0.764 0.000 0.999 7 V HN 0.422 nan 8.190 nan 0.000 0.447 8 V N 4.380 124.121 119.914 -0.288 0.000 2.383 8 V HA 0.229 4.349 4.120 -0.000 0.000 0.275 8 V C 0.172 176.247 176.094 -0.032 0.000 1.036 8 V CA -0.353 61.880 62.300 -0.112 0.000 0.889 8 V CB 1.239 33.066 31.823 0.008 0.000 0.985 8 V HN 0.984 nan 8.190 nan 0.000 0.459 9 C N 4.965 124.248 119.300 -0.028 0.000 2.265 9 C HA 0.543 5.003 4.460 -0.000 0.000 0.332 9 C C 1.285 176.303 174.990 0.047 0.000 1.248 9 C CA -0.866 58.155 59.018 0.004 0.000 1.727 9 C CB 0.069 27.796 27.740 -0.021 0.000 2.348 9 C HN 0.958 nan 8.230 nan 0.000 0.519 10 A N 3.689 126.555 122.820 0.075 0.000 3.029 10 A HA 0.468 4.788 4.320 -0.000 0.000 0.251 10 A C 0.586 178.198 177.584 0.048 0.000 1.749 10 A CA 0.496 52.574 52.037 0.069 0.000 1.386 10 A CB -0.397 18.650 19.000 0.078 0.000 1.043 10 A HN 0.937 nan 8.150 nan 0.000 0.638 11 T N -2.185 112.393 114.554 0.039 0.000 2.831 11 T HA 0.338 4.688 4.350 -0.000 0.000 0.333 11 T C 0.349 175.066 174.700 0.027 0.000 1.684 11 T CA 0.295 62.416 62.100 0.034 0.000 1.049 11 T CB 1.141 70.035 68.868 0.042 0.000 1.518 11 T HN -0.006 nan 8.240 nan 0.000 0.491 12 T N 1.868 116.437 114.554 0.025 0.000 3.010 12 T HA 0.261 4.611 4.350 -0.000 0.000 0.257 12 T C 0.693 175.405 174.700 0.021 0.000 1.020 12 T CA -0.257 61.854 62.100 0.019 0.000 0.938 12 T CB -0.146 68.731 68.868 0.016 0.000 1.049 12 T HN 0.551 nan 8.240 nan 0.000 0.522 13 N N 3.535 122.253 118.700 0.030 0.000 2.417 13 N HA 0.002 4.742 4.740 -0.000 0.000 0.272 13 N C -1.512 174.018 175.510 0.032 0.000 1.304 13 N CA -1.295 51.776 53.050 0.034 0.000 0.906 13 N CB 1.503 40.022 38.487 0.053 0.000 1.135 13 N HN 0.134 nan 8.380 nan 0.000 0.483 14 P HA -0.166 nan 4.420 nan 0.000 0.216 14 P C 0.841 178.152 177.300 0.018 0.000 1.150 14 P CA 1.226 64.334 63.100 0.014 0.000 0.837 14 P CB 0.169 31.872 31.700 0.005 0.000 0.786 15 A N 0.586 123.418 122.820 0.019 0.000 1.933 15 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 15 A C 2.276 179.897 177.584 0.062 0.000 1.175 15 A CA 1.708 53.754 52.037 0.016 0.000 0.628 15 A CB -0.967 18.023 19.000 -0.017 0.000 0.814 15 A HN 0.170 nan 8.150 nan 0.000 0.444 16 K N -0.403 120.057 120.400 0.099 0.000 2.025 16 K HA 0.016 4.336 4.320 -0.000 0.000 0.207 16 K C 1.809 178.470 176.600 0.101 0.000 1.049 16 K CA 1.409 57.788 56.287 0.153 0.000 0.933 16 K CB -0.365 32.222 32.500 0.145 0.000 0.714 16 K HN 0.492 nan 8.250 nan 0.000 0.438 17 I N 1.599 122.203 120.570 0.056 0.000 2.208 17 I HA -0.344 3.826 4.170 -0.000 0.000 0.245 17 I C 2.890 179.019 176.117 0.019 0.000 1.097 17 I CA 1.359 62.672 61.300 0.023 0.000 1.363 17 I CB -0.317 37.685 38.000 0.004 0.000 1.051 17 I HN 0.317 nan 8.210 nan 0.000 0.413 18 Q N 1.149 120.965 119.800 0.026 0.000 2.061 18 Q HA -0.256 4.084 4.340 -0.000 0.000 0.204 18 Q C 2.311 178.339 176.000 0.048 0.000 0.984 18 Q CA 2.164 57.978 55.803 0.018 0.000 0.846 18 Q CB -0.120 28.624 28.738 0.011 0.000 0.902 18 Q HN 0.552 nan 8.270 nan 0.000 0.421 19 A N 0.808 123.687 122.820 0.097 0.000 1.930 19 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 19 A C 1.953 179.650 177.584 0.188 0.000 1.175 19 A CA 1.178 53.321 52.037 0.176 0.000 0.627 19 A CB -0.461 18.679 19.000 0.234 0.000 0.815 19 A HN 0.455 nan 8.150 nan 0.000 0.443 20 I N -0.527 120.125 120.570 0.137 0.000 2.133 20 I HA -0.191 3.979 4.170 -0.000 0.000 0.238 20 I C 2.451 178.653 176.117 0.142 0.000 1.074 20 I CA 1.264 62.658 61.300 0.157 0.000 1.342 20 I CB -1.523 36.516 38.000 0.064 0.000 1.053 20 I HN 0.375 nan 8.210 nan 0.000 0.404 21 L N 0.966 122.181 121.223 -0.014 0.000 2.021 21 L HA -0.277 4.063 4.340 -0.000 0.000 0.215 21 L C 2.672 179.436 176.870 -0.177 0.000 1.074 21 L CA 2.032 56.767 54.840 -0.175 0.000 0.760 21 L CB -0.901 41.042 42.059 -0.194 0.000 0.889 21 L HN 0.336 nan 8.230 nan 0.000 0.433 22 Q N -1.146 118.653 119.800 -0.001 0.000 2.084 22 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 22 Q C 2.143 178.276 176.000 0.223 0.000 0.978 22 Q CA 1.730 57.587 55.803 0.090 0.000 0.844 22 Q CB -0.199 28.576 28.738 0.062 0.000 0.898 22 Q HN 0.678 nan 8.270 nan 0.000 0.426 23 A N 0.052 123.034 122.820 0.271 0.000 1.877 23 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 23 A C 1.784 179.406 177.584 0.064 0.000 1.186 23 A CA 1.246 53.361 52.037 0.130 0.000 0.620 23 A CB -0.980 18.025 19.000 0.009 0.000 0.822 23 A HN 0.484 nan 8.150 nan 0.000 0.443 24 F N -0.532 119.417 119.950 -0.002 0.000 2.171 24 F HA -0.164 4.363 4.527 -0.000 0.000 0.300 24 F C 2.409 178.324 175.800 0.192 0.000 1.090 24 F CA 1.936 59.964 58.000 0.046 0.000 1.293 24 F CB -0.409 38.509 39.000 -0.137 0.000 1.013 24 F HN 0.387 nan 8.300 nan 0.000 0.486 25 H N -0.903 118.300 119.070 0.221 0.000 2.357 25 H HA -0.128 4.428 4.556 -0.000 0.000 0.301 25 H C 2.046 177.422 175.328 0.079 0.000 1.082 25 H CA 1.126 57.255 56.048 0.136 0.000 1.342 25 H CB 0.000 29.816 29.762 0.090 0.000 1.389 25 H HN 0.314 nan 8.280 nan 0.000 0.511 26 E N 0.181 120.495 120.200 0.190 0.000 2.150 26 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 26 E C 1.848 178.411 176.600 -0.061 0.000 0.985 26 E CA 0.493 56.935 56.400 0.070 0.000 0.814 26 E CB 0.304 30.064 29.700 0.099 0.000 0.752 26 E HN 0.417 nan 8.360 nan 0.000 0.466 27 I N -0.445 120.042 120.570 -0.138 0.000 2.429 27 I HA -0.108 4.062 4.170 -0.000 0.000 0.247 27 I C 1.609 177.411 176.117 -0.524 0.000 1.099 27 I CA 1.193 62.221 61.300 -0.453 0.000 1.422 27 I CB -0.501 37.097 38.000 -0.670 0.000 1.112 27 I HN 0.054 nan 8.210 nan 0.000 0.430 28 F N 0.967 120.862 119.950 -0.093 0.000 2.749 28 F HA 0.439 4.966 4.527 -0.000 0.000 0.300 28 F C 1.144 176.964 175.800 0.033 0.000 1.103 28 F CA 0.373 58.376 58.000 0.005 0.000 1.342 28 F CB 0.044 39.107 39.000 0.104 0.000 1.098 28 F HN 0.152 nan 8.300 nan 0.000 0.586 29 G N 1.337 110.223 108.800 0.142 0.000 2.911 29 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.686 29 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.686 29 G C -0.706 174.186 174.900 -0.013 0.000 1.136 29 G CA -1.064 44.070 45.100 0.057 0.000 0.764 29 G HN 0.165 nan 8.290 nan 0.000 0.626 30 E N 0.392 120.513 120.200 -0.130 0.000 2.413 30 E HA 0.425 4.775 4.350 -0.000 0.000 0.263 30 E C 1.400 177.772 176.600 -0.381 0.000 1.015 30 E CA 0.974 57.124 56.400 -0.416 0.000 0.916 30 E CB 0.173 29.717 29.700 -0.260 0.000 0.947 30 E HN 2.365 nan 8.360 nan 0.000 0.440 31 G N 3.034 111.480 108.800 -0.591 0.000 2.272 31 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.280 31 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.280 31 G C 0.335 175.131 174.900 -0.175 0.000 1.067 31 G CA 0.527 45.470 45.100 -0.262 0.000 0.902 31 G HN 0.452 nan 8.290 nan 0.000 0.500 32 S N -1.817 113.807 115.700 -0.127 0.000 2.787 32 S HA 0.306 4.776 4.470 -0.000 0.000 0.255 32 S C 0.358 174.911 174.600 -0.078 0.000 1.051 32 S CA 0.433 58.590 58.200 -0.072 0.000 1.124 32 S CB 0.924 64.164 63.200 0.066 0.000 1.104 32 S HN 0.769 nan 8.310 nan 0.000 0.623 33 C N 3.385 122.656 119.300 -0.049 0.000 2.432 33 C HA 0.517 4.977 4.460 -0.000 0.000 0.334 33 C C -0.611 174.279 174.990 -0.167 0.000 1.155 33 C CA -1.069 57.889 59.018 -0.101 0.000 1.335 33 C CB 0.275 27.998 27.740 -0.028 0.000 1.964 33 C HN 0.447 nan 8.230 nan 0.000 0.444 34 H N 3.147 122.199 119.070 -0.030 0.000 2.527 34 H HA 0.460 5.016 4.556 -0.000 0.000 0.321 34 H C 0.022 175.283 175.328 -0.111 0.000 1.087 34 H CA -0.268 55.752 56.048 -0.047 0.000 1.337 34 H CB 1.139 30.876 29.762 -0.043 0.000 1.440 34 H HN 0.449 nan 8.280 nan 0.000 0.490 35 I N 1.922 122.504 120.570 0.021 0.000 2.428 35 I HA 0.369 4.539 4.170 -0.000 0.000 0.296 35 I C 0.438 176.529 176.117 -0.043 0.000 0.985 35 I CA -0.552 60.707 61.300 -0.068 0.000 1.260 35 I CB 1.216 39.166 38.000 -0.083 0.000 1.389 35 I HN 0.564 nan 8.210 nan 0.000 0.484 36 A N 4.860 127.642 122.820 -0.064 0.000 2.375 36 A HA 0.639 4.959 4.320 -0.000 0.000 0.295 36 A C -0.367 177.200 177.584 -0.029 0.000 1.066 36 A CA -0.499 51.515 52.037 -0.038 0.000 0.722 36 A CB 1.288 20.268 19.000 -0.034 0.000 1.206 36 A HN 0.705 nan 8.150 nan 0.000 0.435 37 S N 1.212 116.904 115.700 -0.013 0.000 2.472 37 S HA 0.810 5.280 4.470 -0.000 0.000 0.303 37 S C -0.609 173.999 174.600 0.014 0.000 1.099 37 S CA -0.678 57.522 58.200 0.000 0.000 1.077 37 S CB 1.568 64.767 63.200 -0.001 0.000 1.031 37 S HN 1.845 nan 8.310 nan 0.000 0.487 38 V N 1.520 121.450 119.914 0.027 0.000 2.925 38 V HA 0.852 4.971 4.120 -0.000 0.000 0.311 38 V C -0.507 175.604 176.094 0.028 0.000 1.104 38 V CA -0.657 61.661 62.300 0.030 0.000 0.954 38 V CB 1.938 33.788 31.823 0.044 0.000 1.022 38 V HN 1.406 nan 8.190 nan 0.000 0.427 39 A N 5.398 128.231 122.820 0.022 0.000 2.290 39 A HA 0.853 5.173 4.320 -0.000 0.000 0.310 39 A C -0.460 177.135 177.584 0.018 0.000 1.202 39 A CA 0.114 52.162 52.037 0.019 0.000 0.837 39 A CB 0.875 19.884 19.000 0.015 0.000 1.139 39 A HN 1.882 nan 8.150 nan 0.000 0.509 40 V N -0.558 119.366 119.914 0.017 0.000 3.206 40 V HA 0.659 4.779 4.120 -0.000 0.000 0.305 40 V C -0.611 175.488 176.094 0.009 0.000 1.257 40 V CA -1.214 61.093 62.300 0.012 0.000 1.057 40 V CB 1.555 33.386 31.823 0.012 0.000 1.075 40 V HN 0.745 nan 8.190 nan 0.000 0.443 41 E N 1.253 121.455 120.200 0.003 0.000 2.373 41 E HA 0.349 4.699 4.350 -0.000 0.000 0.263 41 E C 0.882 177.482 176.600 0.000 0.000 1.073 41 E CA 0.536 56.937 56.400 0.002 0.000 0.894 41 E CB 1.659 31.358 29.700 -0.002 0.000 1.008 41 E HN 0.983 nan 8.360 nan 0.000 0.420 42 S N 0.481 116.182 115.700 0.002 0.000 2.502 42 S HA 0.139 4.609 4.470 -0.000 0.000 0.215 42 S C 1.393 175.991 174.600 -0.004 0.000 1.009 42 S CA 0.409 58.609 58.200 -0.001 0.000 0.908 42 S CB 0.142 63.344 63.200 0.003 0.000 0.801 42 S HN 0.745 nan 8.310 nan 0.000 0.505 43 G N 0.591 109.390 108.800 -0.001 0.000 2.203 43 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.263 43 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.263 43 G C -0.036 174.867 174.900 0.005 0.000 1.012 43 G CA 0.505 45.605 45.100 -0.001 0.000 0.749 43 G HN 1.026 nan 8.290 nan 0.000 0.512 44 V N 0.488 120.409 119.914 0.011 0.000 3.114 44 V HA 0.749 4.869 4.120 -0.000 0.000 0.308 44 V C -1.835 174.279 176.094 0.033 0.000 1.168 44 V CA -1.505 60.809 62.300 0.023 0.000 1.015 44 V CB 2.325 34.160 31.823 0.020 0.000 1.050 44 V HN 0.155 nan 8.190 nan 0.000 0.433 45 P HA 0.028 nan 4.420 nan 0.000 0.267 45 P C 0.647 177.979 177.300 0.054 0.000 1.201 45 P CA 0.322 63.461 63.100 0.064 0.000 0.775 45 P CB 0.614 32.376 31.700 0.103 0.000 0.854 46 E N 0.842 121.072 120.200 0.051 0.000 2.114 46 E HA -0.273 4.077 4.350 -0.000 0.000 0.199 46 E C 0.479 177.095 176.600 0.028 0.000 1.008 46 E CA 1.346 57.769 56.400 0.038 0.000 0.810 46 E CB 0.152 29.878 29.700 0.043 0.000 0.739 46 E HN 0.335 nan 8.360 nan 0.000 0.456 47 Q N 0.859 120.690 119.800 0.051 0.000 2.456 47 Q HA 0.254 4.593 4.340 -0.000 0.000 0.252 47 Q C -2.572 173.426 176.000 -0.002 0.000 1.042 47 Q CA -2.805 52.993 55.803 -0.008 0.000 0.766 47 Q CB 1.652 30.401 28.738 0.019 0.000 1.196 47 Q HN 0.002 nan 8.270 nan 0.000 0.504 48 P HA 0.240 nan 4.420 nan 0.000 0.278 48 P C -1.040 176.212 177.300 -0.080 0.000 1.238 48 P CA -0.134 62.984 63.100 0.030 0.000 0.794 48 P CB 0.669 32.380 31.700 0.018 0.000 0.955 49 F N 0.702 120.706 119.950 0.091 0.000 2.520 49 F HA 0.627 5.154 4.527 -0.000 0.000 0.322 49 F C 0.968 176.856 175.800 0.147 0.000 1.103 49 F CA 0.258 58.329 58.000 0.119 0.000 0.926 49 F CB 2.020 41.070 39.000 0.083 0.000 1.154 49 F HN 0.718 nan 8.300 nan 0.000 0.453 50 G N 1.243 110.257 108.800 0.356 0.000 2.699 50 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.686 50 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.686 50 G C 0.426 175.560 174.900 0.389 0.000 1.301 50 G CA -0.293 44.986 45.100 0.298 0.000 0.816 50 G HN 0.856 nan 8.290 nan 0.000 0.595 51 S N -0.663 115.252 115.700 0.358 0.000 2.368 51 S HA -0.087 4.383 4.470 -0.000 0.000 0.224 51 S C 1.985 176.847 174.600 0.436 0.000 1.029 51 S CA 2.039 60.579 58.200 0.567 0.000 0.988 51 S CB -0.263 63.186 63.200 0.414 0.000 0.838 51 S HN 0.811 nan 8.310 nan 0.000 0.462 52 E N 0.562 120.897 120.200 0.225 0.000 2.058 52 E HA -0.233 4.116 4.350 -0.000 0.000 0.194 52 E C 2.091 178.722 176.600 0.051 0.000 0.997 52 E CA 1.585 58.037 56.400 0.086 0.000 0.801 52 E CB -0.347 29.392 29.700 0.065 0.000 0.746 52 E HN 0.744 nan 8.360 nan 0.000 0.450 53 E N -0.412 119.853 120.200 0.108 0.000 2.072 53 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 53 E C 2.097 178.737 176.600 0.067 0.000 0.985 53 E CA 1.822 58.272 56.400 0.084 0.000 0.801 53 E CB -0.157 29.617 29.700 0.124 0.000 0.750 53 E HN 0.382 nan 8.360 nan 0.000 0.452 54 T N -1.067 113.563 114.554 0.127 0.000 2.904 54 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 54 T C 2.012 176.737 174.700 0.042 0.000 1.059 54 T CA 1.094 63.243 62.100 0.081 0.000 1.137 54 T CB -0.252 68.638 68.868 0.037 0.000 0.879 54 T HN 0.118 nan 8.240 nan 0.000 0.467 55 R N 0.678 121.135 120.500 -0.073 0.000 2.092 55 R HA 0.109 4.449 4.340 -0.000 0.000 0.231 55 R C 2.705 178.835 176.300 -0.284 0.000 1.119 55 R CA 1.251 57.036 56.100 -0.525 0.000 0.970 55 R CB -0.753 28.852 30.300 -1.158 0.000 0.864 55 R HN 0.508 nan 8.270 nan 0.000 0.440 56 A N 0.276 122.996 122.820 -0.167 0.000 1.933 56 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 56 A C 2.299 179.842 177.584 -0.069 0.000 1.175 56 A CA 1.658 53.630 52.037 -0.107 0.000 0.628 56 A CB -1.136 17.828 19.000 -0.060 0.000 0.814 56 A HN 0.576 nan 8.150 nan 0.000 0.444 57 G N -0.360 108.413 108.800 -0.045 0.000 2.459 57 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.217 57 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.217 57 G C 1.791 176.677 174.900 -0.023 0.000 1.183 57 G CA 1.571 46.656 45.100 -0.024 0.000 0.776 57 G HN 0.825 nan 8.290 nan 0.000 0.552 58 A N 0.630 123.436 122.820 -0.024 0.000 1.940 58 A HA -0.054 4.266 4.320 -0.000 0.000 0.219 58 A C 2.455 180.035 177.584 -0.008 0.000 1.176 58 A CA 1.792 53.828 52.037 -0.001 0.000 0.631 58 A CB -0.393 18.625 19.000 0.031 0.000 0.814 58 A HN 0.381 nan 8.150 nan 0.000 0.446 59 R N -0.472 120.001 120.500 -0.046 0.000 2.075 59 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 59 R C 1.843 178.121 176.300 -0.037 0.000 1.126 59 R CA 1.315 57.389 56.100 -0.043 0.000 0.963 59 R CB -0.318 29.934 30.300 -0.080 0.000 0.858 59 R HN 0.527 nan 8.270 nan 0.000 0.435 60 N N 0.753 119.430 118.700 -0.039 0.000 2.166 60 N HA -0.137 4.603 4.740 -0.000 0.000 0.186 60 N C 1.685 177.179 175.510 -0.028 0.000 1.019 60 N CA 1.157 54.185 53.050 -0.036 0.000 0.856 60 N CB -0.179 38.290 38.487 -0.029 0.000 0.993 60 N HN 0.244 nan 8.380 nan 0.000 0.426 61 R N 0.484 120.977 120.500 -0.011 0.000 2.073 61 R HA -0.015 4.325 4.340 -0.000 0.000 0.234 61 R C 2.184 178.490 176.300 0.009 0.000 1.134 61 R CA 0.837 56.939 56.100 0.004 0.000 0.952 61 R CB -0.592 29.720 30.300 0.019 0.000 0.850 61 R HN 0.039 nan 8.270 nan 0.000 0.433 62 V N 1.226 121.152 119.914 0.019 0.000 2.295 62 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 62 V C 2.508 178.549 176.094 -0.089 0.000 1.049 62 V CA 2.025 64.345 62.300 0.033 0.000 1.024 62 V CB -0.714 31.154 31.823 0.075 0.000 0.648 62 V HN 0.421 nan 8.190 nan 0.000 0.447 63 A N 0.135 122.893 122.820 -0.104 0.000 1.858 63 A HA -0.293 4.027 4.320 -0.000 0.000 0.216 63 A C 2.034 179.518 177.584 -0.168 0.000 1.190 63 A CA 2.372 54.309 52.037 -0.166 0.000 0.617 63 A CB -0.947 17.985 19.000 -0.113 0.000 0.827 63 A HN 0.697 nan 8.150 nan 0.000 0.443 64 N N 0.044 118.686 118.700 -0.097 0.000 2.061 64 N HA -0.155 4.585 4.740 -0.000 0.000 0.193 64 N C 1.997 177.465 175.510 -0.071 0.000 1.030 64 N CA 1.149 54.157 53.050 -0.071 0.000 0.856 64 N CB -0.276 38.190 38.487 -0.035 0.000 1.023 64 N HN 0.517 nan 8.380 nan 0.000 0.424 65 A N 1.536 124.326 122.820 -0.049 0.000 1.902 65 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 65 A C 2.109 179.649 177.584 -0.072 0.000 1.181 65 A CA 1.232 53.281 52.037 0.020 0.000 0.623 65 A CB -0.575 18.508 19.000 0.138 0.000 0.818 65 A HN 0.225 nan 8.150 nan 0.000 0.443 66 R N -0.631 119.600 120.500 -0.448 0.000 2.127 66 R HA -0.128 4.212 4.340 -0.000 0.000 0.238 66 R C 2.400 178.471 176.300 -0.382 0.000 1.134 66 R CA 1.538 57.062 56.100 -0.959 0.000 0.975 66 R CB -0.249 29.265 30.300 -1.309 0.000 0.865 66 R HN 0.560 nan 8.270 nan 0.000 0.447 67 R N 0.243 120.605 120.500 -0.230 0.000 2.066 67 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 67 R C 2.191 178.463 176.300 -0.047 0.000 1.131 67 R CA 1.476 57.502 56.100 -0.123 0.000 0.955 67 R CB -0.176 30.068 30.300 -0.094 0.000 0.851 67 R HN 0.263 nan 8.270 nan 0.000 0.432 68 L N 0.162 121.375 121.223 -0.016 0.000 2.109 68 L HA -0.048 4.292 4.340 -0.000 0.000 0.207 68 L C 0.880 177.791 176.870 0.068 0.000 1.086 68 L CA 0.851 55.706 54.840 0.025 0.000 0.760 68 L CB 0.070 42.148 42.059 0.032 0.000 0.910 68 L HN 0.165 nan 8.230 nan 0.000 0.437 69 L N 0.834 122.139 121.223 0.137 0.000 2.594 69 L HA 0.225 4.565 4.340 -0.000 0.000 0.245 69 L C -1.580 175.517 176.870 0.378 0.000 1.460 69 L CA -0.876 54.091 54.840 0.212 0.000 0.865 69 L CB 1.090 43.277 42.059 0.214 0.000 1.131 69 L HN -0.140 nan 8.230 nan 0.000 0.506 70 P HA -0.152 nan 4.420 nan 0.000 0.230 70 P C 0.838 178.355 177.300 0.361 0.000 1.158 70 P CA 0.982 64.233 63.100 0.252 0.000 0.769 70 P CB 0.580 32.321 31.700 0.068 0.000 0.807 71 E N -0.256 120.087 120.200 0.238 0.000 2.444 71 E HA 0.313 4.663 4.350 -0.000 0.000 0.191 71 E C 0.560 177.194 176.600 0.057 0.000 1.041 71 E CA -0.453 56.029 56.400 0.138 0.000 0.883 71 E CB -0.363 29.380 29.700 0.071 0.000 1.024 71 E HN 0.148 nan 8.360 nan 0.000 0.470 72 A N -0.100 122.742 122.820 0.038 0.000 2.240 72 A HA 0.277 4.597 4.320 -0.000 0.000 0.292 72 A C 0.645 177.866 177.584 -0.605 0.000 1.121 72 A CA -0.195 51.657 52.037 -0.308 0.000 0.851 72 A CB 0.459 19.160 19.000 -0.499 0.000 1.167 72 A HN 0.156 nan 8.150 nan 0.000 0.503 73 D N -1.394 118.610 120.400 -0.659 0.000 2.338 73 D HA 0.203 4.842 4.640 -0.000 0.000 0.224 73 D C -0.532 175.047 176.300 -1.200 0.000 0.967 73 D CA 1.214 54.789 54.000 -0.709 0.000 0.896 73 D CB 0.159 40.782 40.800 -0.296 0.000 1.028 73 D HN 0.388 nan 8.370 nan 0.000 0.493 74 F N -0.611 118.778 119.950 -0.936 0.000 2.577 74 F HA 0.421 4.948 4.527 -0.000 0.000 0.318 74 F C -0.587 174.699 175.800 -0.856 0.000 1.065 74 F CA -1.038 56.505 58.000 -0.762 0.000 0.929 74 F CB 2.080 40.782 39.000 -0.496 0.000 1.237 74 F HN -0.200 nan 8.300 nan 0.000 0.468 75 W N 3.048 124.406 121.300 0.098 0.000 2.900 75 W HA 0.632 5.292 4.660 -0.000 0.000 0.336 75 W C -1.404 175.166 176.519 0.085 0.000 1.064 75 W CA -1.121 56.251 57.345 0.046 0.000 1.237 75 W CB 1.650 31.124 29.460 0.024 0.000 1.391 75 W HN 0.399 nan 8.180 nan 0.000 0.468 76 V N 0.144 120.194 119.914 0.226 0.000 2.962 76 V HA 1.005 5.125 4.120 -0.000 0.000 0.313 76 V C -0.788 175.389 176.094 0.138 0.000 1.099 76 V CA -1.013 61.401 62.300 0.190 0.000 0.971 76 V CB 1.486 33.412 31.823 0.171 0.000 1.028 76 V HN 0.667 nan 8.190 nan 0.000 0.430 77 A N 3.878 126.772 122.820 0.124 0.000 2.574 77 A HA 0.916 5.236 4.320 -0.000 0.000 0.297 77 A C -1.275 176.343 177.584 0.057 0.000 1.062 77 A CA -0.629 51.457 52.037 0.081 0.000 0.686 77 A CB 1.697 20.739 19.000 0.071 0.000 1.285 77 A HN 1.121 nan 8.150 nan 0.000 0.403 78 I N 1.162 121.743 120.570 0.018 0.000 2.468 78 I HA 0.467 4.637 4.170 -0.000 0.000 0.285 78 I C -0.619 175.460 176.117 -0.064 0.000 1.039 78 I CA -0.381 60.884 61.300 -0.058 0.000 1.074 78 I CB 2.071 39.992 38.000 -0.131 0.000 1.228 78 I HN 0.770 nan 8.210 nan 0.000 0.436 79 E N 4.973 125.127 120.200 -0.076 0.000 2.187 79 E HA 0.738 5.088 4.350 -0.000 0.000 0.268 79 E C -0.918 175.576 176.600 -0.176 0.000 0.896 79 E CA -0.461 55.893 56.400 -0.077 0.000 0.766 79 E CB 1.854 31.534 29.700 -0.034 0.000 1.142 79 E HN 0.680 nan 8.360 nan 0.000 0.408 80 A N 2.775 125.499 122.820 -0.159 0.000 2.279 80 A HA 0.886 5.206 4.320 -0.000 0.000 0.303 80 A C 0.243 177.651 177.584 -0.292 0.000 1.108 80 A CA 0.225 52.120 52.037 -0.237 0.000 0.830 80 A CB 1.057 20.016 19.000 -0.068 0.000 1.106 80 A HN 0.699 nan 8.150 nan 0.000 0.493 81 G N -0.620 107.929 108.800 -0.420 0.000 2.608 81 G HA2 0.511 4.471 3.960 -0.000 0.000 0.291 81 G HA3 0.511 4.471 3.960 -0.000 0.000 0.291 81 G C -1.477 173.361 174.900 -0.103 0.000 1.425 81 G CA -0.586 44.340 45.100 -0.290 0.000 0.787 81 G HN 0.480 nan 8.290 nan 0.000 0.484 82 I N 1.182 121.676 120.570 -0.127 0.000 2.354 82 I HA 0.398 4.568 4.170 -0.000 0.000 0.292 82 I C -1.086 175.149 176.117 0.198 0.000 0.989 82 I CA -0.559 60.713 61.300 -0.046 0.000 1.188 82 I CB 1.451 39.206 38.000 -0.410 0.000 1.342 82 I HN 0.461 nan 8.210 nan 0.000 0.457 83 D N 4.681 125.212 120.400 0.219 0.000 2.469 83 D HA 0.550 5.190 4.640 -0.000 0.000 0.251 83 D C 0.670 176.994 176.300 0.039 0.000 1.173 83 D CA 0.517 54.571 54.000 0.090 0.000 0.882 83 D CB 1.310 41.954 40.800 -0.260 0.000 1.129 83 D HN 0.826 nan 8.370 nan 0.000 0.549 84 G N 4.373 113.220 108.800 0.079 0.000 2.602 84 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.310 84 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.310 84 G C 0.427 175.362 174.900 0.059 0.000 1.183 84 G CA 0.417 45.549 45.100 0.053 0.000 0.979 84 G HN 0.557 nan 8.290 nan 0.000 0.545 85 D N 1.669 122.080 120.400 0.020 0.000 2.427 85 D HA 0.450 5.090 4.640 -0.000 0.000 0.224 85 D C 0.945 177.241 176.300 -0.007 0.000 1.157 85 D CA 0.991 54.996 54.000 0.008 0.000 0.828 85 D CB 0.330 41.120 40.800 -0.015 0.000 0.974 85 D HN 0.766 nan 8.370 nan 0.000 0.498 86 S N -1.822 113.887 115.700 0.015 0.000 2.685 86 S HA 0.652 5.122 4.470 -0.000 0.000 0.282 86 S C -0.438 174.217 174.600 0.093 0.000 1.159 86 S CA -0.685 57.530 58.200 0.025 0.000 0.833 86 S CB 2.829 66.033 63.200 0.006 0.000 1.151 86 S HN -0.127 nan 8.310 nan 0.000 0.485 87 T N 0.830 115.460 114.554 0.127 0.000 2.887 87 T HA 0.815 5.165 4.350 -0.000 0.000 0.288 87 T C -1.113 173.775 174.700 0.312 0.000 1.021 87 T CA -0.666 61.548 62.100 0.190 0.000 1.000 87 T CB 0.364 69.293 68.868 0.103 0.000 1.034 87 T HN 1.024 nan 8.240 nan 0.000 0.467 88 F N 0.523 120.483 119.950 0.016 0.000 3.169 88 F HA 0.792 5.319 4.527 -0.000 0.000 0.325 88 F C -1.153 174.644 175.800 -0.005 0.000 1.175 88 F CA -0.995 57.014 58.000 0.015 0.000 0.887 88 F CB 0.933 39.895 39.000 -0.063 0.000 1.457 88 F HN 0.641 nan 8.300 nan 0.000 0.496 89 S N -1.133 114.246 115.700 -0.535 0.000 2.570 89 S HA 0.616 5.086 4.470 -0.000 0.000 0.270 89 S C -2.216 172.131 174.600 -0.421 0.000 1.149 89 S CA -0.742 57.055 58.200 -0.672 0.000 0.837 89 S CB 1.428 64.285 63.200 -0.572 0.000 1.124 89 S HN 0.843 nan 8.310 nan 0.000 0.465 90 W N 0.959 122.068 121.300 -0.319 0.000 2.496 90 W HA 0.673 5.333 4.660 -0.000 0.000 0.327 90 W C -0.863 175.577 176.519 -0.132 0.000 1.086 90 W CA -0.533 56.745 57.345 -0.112 0.000 1.222 90 W CB 1.955 31.392 29.460 -0.037 0.000 1.304 90 W HN 0.614 nan 8.180 nan 0.000 0.547 91 V N 4.364 124.431 119.914 0.255 0.000 2.448 91 V HA 0.500 4.620 4.120 -0.000 0.000 0.295 91 V C -0.578 175.659 176.094 0.239 0.000 1.025 91 V CA -0.998 61.394 62.300 0.153 0.000 0.859 91 V CB 1.287 33.156 31.823 0.076 0.000 0.988 91 V HN 0.257 nan 8.190 nan 0.000 0.431 92 V N 6.525 126.549 119.914 0.184 0.000 2.540 92 V HA 0.599 4.719 4.120 -0.000 0.000 0.302 92 V C -0.420 175.804 176.094 0.217 0.000 1.035 92 V CA -0.399 62.009 62.300 0.181 0.000 0.873 92 V CB 1.987 33.873 31.823 0.105 0.000 0.992 92 V HN 0.712 nan 8.190 nan 0.000 0.428 93 I N 3.773 124.515 120.570 0.288 0.000 2.647 93 I HA 0.613 4.783 4.170 -0.000 0.000 0.295 93 I C -0.520 175.886 176.117 0.482 0.000 1.078 93 I CA -0.489 61.039 61.300 0.380 0.000 1.048 93 I CB 2.523 40.783 38.000 0.434 0.000 1.239 93 I HN 0.579 nan 8.210 nan 0.000 0.421 94 E N 4.015 124.493 120.200 0.463 0.000 2.356 94 E HA 0.387 4.737 4.350 -0.000 0.000 0.275 94 E C -1.362 175.478 176.600 0.400 0.000 0.904 94 E CA -0.778 55.916 56.400 0.490 0.000 0.757 94 E CB 3.094 33.006 29.700 0.353 0.000 1.232 94 E HN 0.781 nan 8.360 nan 0.000 0.442 95 N N -0.172 118.701 118.700 0.288 0.000 3.369 95 N HA 0.540 5.280 4.740 -0.000 0.000 0.362 95 N C 0.862 176.491 175.510 0.199 0.000 1.523 95 N CA -0.294 52.694 53.050 -0.102 0.000 0.684 95 N CB 0.628 38.713 38.487 -0.670 0.000 1.796 95 N HN 0.311 nan 8.380 nan 0.000 0.641 96 A N -0.221 122.625 122.820 0.044 0.000 1.917 96 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 96 A C 1.833 179.492 177.584 0.125 0.000 1.182 96 A CA 2.734 54.842 52.037 0.118 0.000 0.633 96 A CB -1.116 17.909 19.000 0.042 0.000 0.819 96 A HN 0.780 nan 8.150 nan 0.000 0.448 97 S N -3.171 112.611 115.700 0.135 0.000 2.817 97 S HA 0.335 4.804 4.470 -0.000 0.000 0.262 97 S C 0.267 174.944 174.600 0.129 0.000 1.051 97 S CA -0.496 57.773 58.200 0.115 0.000 1.185 97 S CB 0.131 63.382 63.200 0.084 0.000 1.152 97 S HN 0.576 nan 8.310 nan 0.000 0.653 98 Q N 0.637 120.567 119.800 0.217 0.000 2.445 98 Q HA 0.713 5.053 4.340 -0.000 0.000 0.281 98 Q C -1.153 174.990 176.000 0.239 0.000 1.101 98 Q CA -1.012 54.874 55.803 0.139 0.000 0.833 98 Q CB 1.855 30.557 28.738 -0.060 0.000 1.416 98 Q HN 0.287 nan 8.270 nan 0.000 0.451 99 R N -0.681 119.859 120.500 0.067 0.000 2.621 99 R HA 0.678 5.018 4.340 -0.000 0.000 0.284 99 R C -1.545 174.755 176.300 -0.001 0.000 0.998 99 R CA -0.288 55.902 56.100 0.150 0.000 0.895 99 R CB 1.799 32.155 30.300 0.092 0.000 1.195 99 R HN 0.708 nan 8.270 nan 0.000 0.450 100 G N 2.587 111.476 108.800 0.148 0.000 2.643 100 G HA2 0.560 4.520 3.960 -0.000 0.000 0.305 100 G HA3 0.560 4.520 3.960 -0.000 0.000 0.305 100 G C -1.398 173.605 174.900 0.172 0.000 1.387 100 G CA -0.544 44.595 45.100 0.065 0.000 0.982 100 G HN 0.577 nan 8.290 nan 0.000 0.501 101 E N -0.085 120.213 120.200 0.163 0.000 2.367 101 E HA 0.742 5.092 4.350 -0.000 0.000 0.273 101 E C -0.736 176.068 176.600 0.340 0.000 0.903 101 E CA -1.079 55.490 56.400 0.282 0.000 0.764 101 E CB 2.796 32.658 29.700 0.271 0.000 1.252 101 E HN 0.817 nan 8.360 nan 0.000 0.446 102 A N 1.941 124.987 122.820 0.377 0.000 2.594 102 A HA 0.560 4.880 4.320 -0.000 0.000 0.296 102 A C -1.255 176.253 177.584 -0.127 0.000 1.061 102 A CA -0.796 51.313 52.037 0.120 0.000 0.689 102 A CB 1.341 20.372 19.000 0.051 0.000 1.280 102 A HN 0.531 nan 8.150 nan 0.000 0.406 103 R N 0.945 121.171 120.500 -0.457 0.000 2.404 103 R HA 0.595 4.935 4.340 -0.000 0.000 0.291 103 R C 0.615 176.790 176.300 -0.208 0.000 1.025 103 R CA 0.010 55.784 56.100 -0.544 0.000 0.991 103 R CB 1.609 31.468 30.300 -0.735 0.000 1.053 103 R HN 0.924 nan 8.270 nan 0.000 0.479 104 S N 1.235 116.870 115.700 -0.108 0.000 2.645 104 S HA 0.491 4.961 4.470 -0.000 0.000 0.266 104 S C 0.253 174.881 174.600 0.046 0.000 1.258 104 S CA -0.955 57.249 58.200 0.008 0.000 0.990 104 S CB 1.359 64.612 63.200 0.089 0.000 0.967 104 S HN 0.679 nan 8.310 nan 0.000 0.556 105 A N 1.667 124.530 122.820 0.071 0.000 2.462 105 A HA 0.501 4.820 4.320 -0.000 0.000 0.243 105 A C 0.974 178.612 177.584 0.090 0.000 1.076 105 A CA -0.007 52.059 52.037 0.049 0.000 0.773 105 A CB -0.687 18.342 19.000 0.048 0.000 1.010 105 A HN 1.206 nan 8.150 nan 0.000 0.493 106 T N -0.072 114.508 114.554 0.044 0.000 2.882 106 T HA 0.495 4.845 4.350 -0.000 0.000 0.287 106 T C -0.341 174.395 174.700 0.060 0.000 1.014 106 T CA -0.476 61.666 62.100 0.069 0.000 1.049 106 T CB 0.832 69.686 68.868 -0.023 0.000 1.001 106 T HN 1.092 nan 8.240 nan 0.000 0.525 107 L N 3.605 124.873 121.223 0.076 0.000 2.343 107 L HA 0.561 4.901 4.340 -0.000 0.000 0.278 107 L C -2.643 174.228 176.870 0.001 0.000 0.996 107 L CA -2.273 52.598 54.840 0.051 0.000 0.831 107 L CB 1.717 43.833 42.059 0.095 0.000 1.232 107 L HN 0.499 nan 8.230 nan 0.000 0.413 108 P HA 0.177 nan 4.420 nan 0.000 0.271 108 P C -1.047 176.137 177.300 -0.192 0.000 1.216 108 P CA -0.023 63.022 63.100 -0.092 0.000 0.771 108 P CB 1.068 32.716 31.700 -0.088 0.000 0.864 109 L N 5.296 126.408 121.223 -0.186 0.000 2.334 109 L HA 0.495 4.835 4.340 -0.000 0.000 0.272 109 L C -1.802 174.896 176.870 -0.286 0.000 1.020 109 L CA -2.556 52.105 54.840 -0.297 0.000 0.812 109 L CB 1.604 43.573 42.059 -0.150 0.000 1.264 109 L HN 0.255 nan 8.230 nan 0.000 0.439 110 P HA 0.039 nan 4.420 nan 0.000 0.271 110 P C 0.107 177.318 177.300 -0.149 0.000 1.218 110 P CA -0.248 62.697 63.100 -0.258 0.000 0.780 110 P CB 1.172 32.694 31.700 -0.296 0.000 0.901 111 A N 3.236 125.996 122.820 -0.099 0.000 1.978 111 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 111 A C 2.025 179.583 177.584 -0.044 0.000 1.170 111 A CA 2.379 54.382 52.037 -0.056 0.000 0.636 111 A CB -1.683 17.293 19.000 -0.039 0.000 0.810 111 A HN 0.506 nan 8.150 nan 0.000 0.448 112 V N -2.466 117.415 119.914 -0.055 0.000 2.427 112 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 112 V C 2.187 178.259 176.094 -0.035 0.000 1.051 112 V CA 1.933 64.210 62.300 -0.037 0.000 1.048 112 V CB -0.879 30.921 31.823 -0.038 0.000 0.666 112 V HN 0.315 nan 8.190 nan 0.000 0.456 113 I N 0.123 120.652 120.570 -0.068 0.000 2.286 113 I HA -0.059 4.111 4.170 -0.000 0.000 0.245 113 I C 2.390 178.507 176.117 0.000 0.000 1.104 113 I CA 1.406 62.682 61.300 -0.039 0.000 1.397 113 I CB -0.513 37.452 38.000 -0.060 0.000 1.072 113 I HN 0.195 nan 8.210 nan 0.000 0.417 114 L N -0.020 121.197 121.223 -0.009 0.000 2.046 114 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 114 L C 2.563 179.464 176.870 0.052 0.000 1.077 114 L CA 1.613 56.471 54.840 0.031 0.000 0.747 114 L CB -0.746 41.325 42.059 0.019 0.000 0.896 114 L HN 0.352 nan 8.230 nan 0.000 0.432 115 E N 0.652 120.868 120.200 0.027 0.000 2.070 115 E HA -0.311 4.039 4.350 -0.000 0.000 0.197 115 E C 2.133 178.757 176.600 0.041 0.000 1.004 115 E CA 1.668 58.086 56.400 0.029 0.000 0.805 115 E CB 0.121 29.829 29.700 0.014 0.000 0.744 115 E HN 0.179 nan 8.360 nan 0.000 0.451 116 K N 0.032 120.456 120.400 0.040 0.000 2.097 116 K HA -0.055 4.265 4.320 -0.000 0.000 0.205 116 K C 1.979 178.622 176.600 0.071 0.000 1.050 116 K CA 0.819 57.136 56.287 0.049 0.000 0.938 116 K CB -0.220 32.307 32.500 0.045 0.000 0.718 116 K HN 0.027 nan 8.250 nan 0.000 0.442 117 V N 0.453 120.420 119.914 0.088 0.000 2.358 117 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 117 V C 1.995 178.209 176.094 0.200 0.000 1.047 117 V CA 1.696 64.077 62.300 0.134 0.000 1.035 117 V CB -0.326 31.572 31.823 0.126 0.000 0.658 117 V HN 0.255 nan 8.190 nan 0.000 0.452 118 R N -0.306 120.296 120.500 0.172 0.000 2.235 118 R HA -0.086 4.254 4.340 -0.000 0.000 0.213 118 R C 2.105 178.437 176.300 0.053 0.000 1.059 118 R CA 0.804 56.980 56.100 0.126 0.000 0.997 118 R CB -0.136 30.214 30.300 0.083 0.000 0.884 118 R HN 0.594 nan 8.270 nan 0.000 0.462 119 E N -0.867 119.368 120.200 0.059 0.000 2.274 119 E HA -0.045 4.305 4.350 -0.000 0.000 0.194 119 E C 0.999 177.623 176.600 0.041 0.000 0.996 119 E CA 0.894 57.316 56.400 0.037 0.000 0.840 119 E CB 0.369 30.091 29.700 0.037 0.000 0.772 119 E HN 0.538 nan 8.360 nan 0.000 0.491 120 G N 0.211 109.053 108.800 0.071 0.000 2.902 120 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.215 120 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.215 120 G C -0.125 174.829 174.900 0.091 0.000 0.976 120 G CA -0.587 44.558 45.100 0.075 0.000 0.794 120 G HN -0.016 nan 8.290 nan 0.000 0.557 121 E N 0.823 121.079 120.200 0.092 0.000 2.266 121 E HA 0.637 4.987 4.350 -0.000 0.000 0.277 121 E C 0.595 177.251 176.600 0.094 0.000 1.018 121 E CA 0.200 56.649 56.400 0.082 0.000 0.840 121 E CB 1.845 31.586 29.700 0.068 0.000 1.082 121 E HN 0.499 nan 8.360 nan 0.000 0.395 122 A N 2.346 125.210 122.820 0.073 0.000 2.332 122 A HA 0.066 4.386 4.320 -0.000 0.000 0.258 122 A C 1.123 178.733 177.584 0.044 0.000 1.087 122 A CA -0.381 51.689 52.037 0.055 0.000 0.802 122 A CB 0.299 19.324 19.000 0.041 0.000 1.042 122 A HN 0.615 nan 8.150 nan 0.000 0.489 123 L N 2.327 123.563 121.223 0.023 0.000 2.042 123 L HA -0.065 4.275 4.340 -0.000 0.000 0.210 123 L C 2.350 179.249 176.870 0.048 0.000 1.076 123 L CA 2.917 57.778 54.840 0.034 0.000 0.749 123 L CB -1.206 40.863 42.059 0.018 0.000 0.893 123 L HN 0.847 nan 8.230 nan 0.000 0.432 124 G N 0.200 109.023 108.800 0.037 0.000 2.514 124 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 124 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 124 G C -0.557 174.369 174.900 0.043 0.000 1.198 124 G CA 0.994 46.116 45.100 0.037 0.000 0.780 124 G HN 0.462 nan 8.290 nan 0.000 0.565 125 P HA -0.044 nan 4.420 nan 0.000 0.217 125 P C 2.093 179.429 177.300 0.059 0.000 1.150 125 P CA 1.053 64.180 63.100 0.045 0.000 0.832 125 P CB -0.195 31.529 31.700 0.041 0.000 0.787 126 V N 0.317 120.272 119.914 0.068 0.000 2.287 126 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 126 V C 2.801 178.965 176.094 0.117 0.000 1.053 126 V CA 1.875 64.225 62.300 0.084 0.000 1.027 126 V CB -1.174 30.695 31.823 0.077 0.000 0.646 126 V HN 0.029 nan 8.190 nan 0.000 0.447 127 M N 0.630 120.300 119.600 0.116 0.000 2.213 127 M HA -0.120 4.360 4.480 -0.000 0.000 0.263 127 M C 2.539 178.910 176.300 0.118 0.000 1.062 127 M CA 2.165 57.556 55.300 0.151 0.000 1.105 127 M CB -1.472 31.191 32.600 0.106 0.000 1.385 127 M HN 0.668 nan 8.290 nan 0.000 0.417 128 S N 1.102 116.845 115.700 0.072 0.000 2.402 128 S HA -0.173 4.297 4.470 -0.000 0.000 0.229 128 S C 1.871 176.495 174.600 0.040 0.000 1.021 128 S CA 1.153 59.376 58.200 0.039 0.000 0.974 128 S CB -0.475 62.742 63.200 0.028 0.000 0.800 128 S HN 0.678 nan 8.310 nan 0.000 0.484 129 R N -0.953 119.590 120.500 0.072 0.000 2.297 129 R HA 0.138 4.478 4.340 -0.000 0.000 0.197 129 R C 1.916 178.278 176.300 0.102 0.000 0.943 129 R CA 0.427 56.567 56.100 0.067 0.000 1.038 129 R CB -0.526 29.815 30.300 0.069 0.000 0.957 129 R HN 0.534 nan 8.270 nan 0.000 0.484 130 Y N 1.595 121.902 120.300 0.011 0.000 2.436 130 Y HA 0.089 4.639 4.550 -0.000 0.000 0.288 130 Y C 2.027 177.918 175.900 -0.015 0.000 1.112 130 Y CA 1.436 59.544 58.100 0.015 0.000 1.220 130 Y CB 0.369 38.853 38.460 0.042 0.000 1.073 130 Y HN 0.171 nan 8.280 nan 0.000 0.552 131 T N -4.425 110.013 114.554 -0.194 0.000 2.969 131 T HA 0.349 4.699 4.350 -0.000 0.000 0.250 131 T C 1.690 176.295 174.700 -0.157 0.000 1.021 131 T CA 0.541 62.472 62.100 -0.282 0.000 1.003 131 T CB -0.054 68.700 68.868 -0.191 0.000 1.040 131 T HN 0.562 nan 8.240 nan 0.000 0.492 132 G N 1.774 110.524 108.800 -0.084 0.000 2.179 132 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.260 132 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.260 132 G C -0.038 174.835 174.900 -0.045 0.000 0.977 132 G CA 0.092 45.158 45.100 -0.056 0.000 0.641 132 G HN 0.574 nan 8.290 nan 0.000 0.533 133 I N 1.569 122.110 120.570 -0.048 0.000 2.342 133 I HA 0.359 4.529 4.170 -0.000 0.000 0.291 133 I C 0.249 176.355 176.117 -0.019 0.000 1.010 133 I CA -1.329 59.948 61.300 -0.038 0.000 1.308 133 I CB 1.082 39.051 38.000 -0.051 0.000 1.400 133 I HN 0.085 nan 8.210 nan 0.000 0.488 134 D N 5.559 125.950 120.400 -0.015 0.000 2.341 134 D HA 0.080 4.720 4.640 -0.000 0.000 0.245 134 D C 0.284 176.580 176.300 -0.006 0.000 1.106 134 D CA 0.210 54.207 54.000 -0.006 0.000 0.905 134 D CB 0.688 41.485 40.800 -0.006 0.000 1.202 134 D HN 0.549 nan 8.370 nan 0.000 0.426 135 E N 1.494 121.695 120.200 0.001 0.000 2.269 135 E HA -0.284 4.066 4.350 -0.000 0.000 0.223 135 E C 1.017 177.615 176.600 -0.003 0.000 1.244 135 E CA -0.156 56.246 56.400 0.002 0.000 0.713 135 E CB -1.133 28.568 29.700 0.001 0.000 1.178 135 E HN 0.449 nan 8.360 nan 0.000 0.370 136 I N 0.311 120.878 120.570 -0.005 0.000 2.185 136 I HA -0.210 3.960 4.170 -0.000 0.000 0.246 136 I C 2.303 178.411 176.117 -0.015 0.000 1.088 136 I CA 2.452 63.743 61.300 -0.015 0.000 1.347 136 I CB -0.392 37.601 38.000 -0.012 0.000 1.041 136 I HN 0.356 nan 8.210 nan 0.000 0.415 137 G N -0.279 108.521 108.800 -0.001 0.000 2.498 137 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.219 137 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.219 137 G C 1.689 176.590 174.900 0.001 0.000 1.119 137 G CA 0.473 45.575 45.100 0.004 0.000 0.766 137 G HN 0.435 nan 8.290 nan 0.000 0.552 138 R N -0.589 119.911 120.500 -0.001 0.000 2.359 138 R HA 0.270 4.610 4.340 -0.000 0.000 0.231 138 R C 0.939 177.231 176.300 -0.013 0.000 0.913 138 R CA 0.137 56.237 56.100 0.001 0.000 1.075 138 R CB 0.379 30.683 30.300 0.005 0.000 1.087 138 R HN 0.272 nan 8.270 nan 0.000 0.515 139 K N 0.159 120.543 120.400 -0.026 0.000 3.064 139 K HA 0.081 4.401 4.320 -0.000 0.000 0.289 139 K C 1.121 177.689 176.600 -0.053 0.000 0.975 139 K CA -0.523 55.743 56.287 -0.035 0.000 1.380 139 K CB 0.133 32.614 32.500 -0.033 0.000 3.395 139 K HN -0.112 nan 8.250 nan 0.000 1.073 140 E N 1.264 121.430 120.200 -0.057 0.000 2.274 140 E HA -0.004 4.346 4.350 -0.000 0.000 0.194 140 E C 0.695 177.244 176.600 -0.084 0.000 0.996 140 E CA 1.104 57.461 56.400 -0.070 0.000 0.840 140 E CB -0.252 29.409 29.700 -0.065 0.000 0.772 140 E HN 0.628 nan 8.360 nan 0.000 0.491 141 G N 0.869 109.626 108.800 -0.071 0.000 2.796 141 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.226 141 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.226 141 G C 0.818 175.686 174.900 -0.052 0.000 1.381 141 G CA 0.923 45.986 45.100 -0.061 0.000 0.867 141 G HN 0.620 nan 8.290 nan 0.000 0.552 142 A N -0.784 122.034 122.820 -0.004 0.000 2.070 142 A HA 0.141 4.461 4.320 -0.000 0.000 0.220 142 A C 2.498 180.133 177.584 0.085 0.000 1.159 142 A CA 2.276 54.338 52.037 0.042 0.000 0.656 142 A CB -0.293 18.824 19.000 0.194 0.000 0.800 142 A HN 0.806 nan 8.150 nan 0.000 0.453 143 I N -0.033 120.565 120.570 0.047 0.000 2.142 143 I HA -0.184 3.986 4.170 -0.000 0.000 0.240 143 I C 2.715 178.843 176.117 0.018 0.000 1.078 143 I CA 1.657 62.987 61.300 0.050 0.000 1.343 143 I CB -1.909 36.075 38.000 -0.027 0.000 1.046 143 I HN 0.346 nan 8.210 nan 0.000 0.405 144 G N 1.090 109.867 108.800 -0.038 0.000 2.442 144 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.219 144 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.219 144 G C 1.826 176.682 174.900 -0.075 0.000 1.141 144 G CA 1.512 46.582 45.100 -0.051 0.000 0.763 144 G HN 0.395 nan 8.290 nan 0.000 0.554 145 V N -2.322 117.502 119.914 -0.151 0.000 2.307 145 V HA 0.081 4.201 4.120 -0.000 0.000 0.245 145 V C 2.412 178.343 176.094 -0.271 0.000 1.045 145 V CA 1.519 63.651 62.300 -0.281 0.000 1.024 145 V CB -0.902 30.629 31.823 -0.486 0.000 0.651 145 V HN 0.254 nan 8.190 nan 0.000 0.449 146 F N 2.061 122.044 119.950 0.055 0.000 2.710 146 F HA 0.094 4.621 4.527 -0.000 0.000 0.298 146 F C 2.282 178.100 175.800 0.030 0.000 1.137 146 F CA 0.964 58.994 58.000 0.049 0.000 1.444 146 F CB -0.191 38.831 39.000 0.037 0.000 1.111 146 F HN 0.358 nan 8.300 nan 0.000 0.580 147 T N -2.497 112.146 114.554 0.148 0.000 3.145 147 T HA 0.517 4.867 4.350 -0.000 0.000 0.255 147 T C 1.072 175.804 174.700 0.054 0.000 1.039 147 T CA 0.185 62.341 62.100 0.093 0.000 0.928 147 T CB 0.069 68.975 68.868 0.064 0.000 1.029 147 T HN 0.229 nan 8.240 nan 0.000 0.554 148 A N 0.479 123.324 122.820 0.042 0.000 2.687 148 A HA 0.127 4.447 4.320 -0.000 0.000 0.299 148 A C 1.865 179.449 177.584 0.000 0.000 1.497 148 A CA 0.956 53.002 52.037 0.015 0.000 0.751 148 A CB -2.295 16.721 19.000 0.026 0.000 1.048 148 A HN 2.137 nan 8.150 nan 0.000 0.464 149 G N -1.273 107.521 108.800 -0.010 0.000 2.220 149 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.269 149 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.269 149 G C 0.930 175.826 174.900 -0.007 0.000 0.977 149 G CA 1.200 46.290 45.100 -0.016 0.000 0.634 149 G HN 0.971 nan 8.290 nan 0.000 0.539 150 K N -1.034 119.369 120.400 0.005 0.000 2.280 150 K HA 0.165 4.485 4.320 -0.000 0.000 0.202 150 K C 0.861 177.465 176.600 0.006 0.000 1.047 150 K CA 0.872 57.164 56.287 0.008 0.000 0.942 150 K CB -0.059 32.451 32.500 0.017 0.000 0.739 150 K HN 0.486 nan 8.250 nan 0.000 0.457 151 L N -0.691 120.534 121.223 0.004 0.000 2.415 151 L HA 0.301 4.641 4.340 -0.000 0.000 0.256 151 L C -0.277 176.581 176.870 -0.020 0.000 1.010 151 L CA -0.448 54.392 54.840 -0.001 0.000 0.826 151 L CB 2.194 44.261 42.059 0.013 0.000 1.405 151 L HN 0.093 nan 8.230 nan 0.000 0.410 152 T N -2.264 112.267 114.554 -0.039 0.000 2.901 152 T HA 0.466 4.816 4.350 -0.000 0.000 0.293 152 T C 0.756 175.376 174.700 -0.133 0.000 1.084 152 T CA -0.627 61.429 62.100 -0.073 0.000 1.008 152 T CB 1.762 70.590 68.868 -0.067 0.000 1.170 152 T HN 0.565 nan 8.240 nan 0.000 0.509 153 R N 0.716 121.089 120.500 -0.210 0.000 2.105 153 R HA -0.026 4.314 4.340 -0.000 0.000 0.239 153 R C 2.416 178.437 176.300 -0.465 0.000 1.135 153 R CA 2.181 58.005 56.100 -0.459 0.000 0.967 153 R CB -1.085 28.951 30.300 -0.440 0.000 0.861 153 R HN 0.804 nan 8.270 nan 0.000 0.442 154 A N -0.426 122.270 122.820 -0.206 0.000 1.877 154 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 154 A C 2.220 179.813 177.584 0.014 0.000 1.186 154 A CA 1.872 53.868 52.037 -0.067 0.000 0.620 154 A CB -0.721 18.258 19.000 -0.036 0.000 0.822 154 A HN 0.436 nan 8.150 nan 0.000 0.443 155 S N -0.378 115.315 115.700 -0.012 0.000 2.359 155 S HA -0.153 4.317 4.470 -0.000 0.000 0.224 155 S C 1.916 176.585 174.600 0.116 0.000 1.035 155 S CA 1.590 59.816 58.200 0.044 0.000 1.018 155 S CB -0.550 62.657 63.200 0.011 0.000 0.876 155 S HN 0.343 nan 8.310 nan 0.000 0.448 156 V N 0.672 120.622 119.914 0.060 0.000 2.358 156 V HA -0.145 3.975 4.120 -0.000 0.000 0.246 156 V C 2.064 178.331 176.094 0.288 0.000 1.047 156 V CA 1.458 63.836 62.300 0.129 0.000 1.035 156 V CB -0.808 31.065 31.823 0.083 0.000 0.658 156 V HN 0.468 nan 8.190 nan 0.000 0.452 157 Y N 0.002 120.343 120.300 0.069 0.000 2.352 157 Y HA -0.134 4.416 4.550 -0.000 0.000 0.292 157 Y C 2.560 178.506 175.900 0.076 0.000 1.136 157 Y CA 0.986 59.122 58.100 0.060 0.000 1.227 157 Y CB -1.263 37.230 38.460 0.056 0.000 0.991 157 Y HN 0.480 nan 8.280 nan 0.000 0.545 158 H N 0.616 119.793 119.070 0.179 0.000 2.319 158 H HA -0.174 4.382 4.556 -0.000 0.000 0.299 158 H C 1.555 176.931 175.328 0.080 0.000 1.092 158 H CA 2.056 58.167 56.048 0.106 0.000 1.302 158 H CB 0.168 29.971 29.762 0.067 0.000 1.373 158 H HN 0.395 nan 8.280 nan 0.000 0.497 159 Q N 0.168 119.909 119.800 -0.099 0.000 2.084 159 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 159 Q C 2.606 178.545 176.000 -0.102 0.000 0.978 159 Q CA 1.113 56.821 55.803 -0.158 0.000 0.844 159 Q CB -0.129 28.606 28.738 -0.005 0.000 0.898 159 Q HN 0.549 nan 8.270 nan 0.000 0.426 160 A N 0.565 123.375 122.820 -0.017 0.000 1.940 160 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 160 A C 2.320 179.888 177.584 -0.027 0.000 1.176 160 A CA 1.447 53.473 52.037 -0.019 0.000 0.631 160 A CB -0.597 18.392 19.000 -0.018 0.000 0.814 160 A HN 0.220 nan 8.150 nan 0.000 0.446 161 V N 0.401 120.296 119.914 -0.031 0.000 2.548 161 V HA -0.192 3.928 4.120 -0.000 0.000 0.249 161 V C 2.380 178.421 176.094 -0.088 0.000 1.055 161 V CA 1.313 63.601 62.300 -0.019 0.000 1.065 161 V CB -0.674 31.170 31.823 0.035 0.000 0.681 161 V HN 0.488 nan 8.190 nan 0.000 0.462 162 I N 0.058 120.529 120.570 -0.165 0.000 2.142 162 I HA -0.218 3.952 4.170 -0.000 0.000 0.240 162 I C 2.407 178.478 176.117 -0.077 0.000 1.078 162 I CA 1.845 63.045 61.300 -0.167 0.000 1.343 162 I CB -1.002 36.863 38.000 -0.225 0.000 1.046 162 I HN 0.286 nan 8.210 nan 0.000 0.405 163 L N 0.680 121.869 121.223 -0.056 0.000 2.079 163 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 163 L C 2.663 179.530 176.870 -0.005 0.000 1.081 163 L CA 1.387 56.216 54.840 -0.018 0.000 0.752 163 L CB -0.685 41.367 42.059 -0.013 0.000 0.896 163 L HN 0.200 nan 8.230 nan 0.000 0.433 164 A N -0.801 122.027 122.820 0.014 0.000 2.066 164 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 164 A C 2.080 179.710 177.584 0.076 0.000 1.157 164 A CA 0.787 52.861 52.037 0.061 0.000 0.670 164 A CB -0.263 18.807 19.000 0.117 0.000 0.804 164 A HN 0.253 nan 8.150 nan 0.000 0.453 165 L N -0.044 121.206 121.223 0.044 0.000 2.395 165 L HA -0.016 4.324 4.340 -0.000 0.000 0.218 165 L C 2.334 179.252 176.870 0.080 0.000 1.130 165 L CA 1.356 56.279 54.840 0.138 0.000 0.826 165 L CB -1.377 40.641 42.059 -0.067 0.000 0.941 165 L HN 0.339 nan 8.230 nan 0.000 0.451 166 S N 1.140 116.761 115.700 -0.132 0.000 2.390 166 S HA -0.193 4.277 4.470 -0.000 0.000 0.234 166 S C -0.306 173.773 174.600 -0.869 0.000 1.063 166 S CA 2.018 59.941 58.200 -0.461 0.000 1.108 166 S CB -1.210 61.783 63.200 -0.344 0.000 0.975 166 S HN 0.343 nan 8.310 nan 0.000 0.442 167 P HA -0.056 nan 4.420 nan 0.000 0.218 167 P C 0.846 177.744 177.300 -0.670 0.000 1.148 167 P CA 0.981 63.360 63.100 -1.203 0.000 0.822 167 P CB -0.138 30.930 31.700 -1.054 0.000 0.784 168 F N -1.846 118.020 119.950 -0.140 0.000 2.558 168 F HA -0.027 4.500 4.527 -0.000 0.000 0.298 168 F C 1.680 177.566 175.800 0.143 0.000 1.119 168 F CA 1.014 59.080 58.000 0.111 0.000 1.451 168 F CB -1.078 38.127 39.000 0.341 0.000 1.091 168 F HN 0.242 nan 8.300 nan 0.000 0.563 169 H N -3.810 115.293 119.070 0.055 0.000 2.649 169 H HA 0.400 4.956 4.556 -0.000 0.000 0.258 169 H C -0.720 174.605 175.328 -0.004 0.000 1.165 169 H CA -0.507 55.534 56.048 -0.011 0.000 1.006 169 H CB -0.518 29.121 29.762 -0.205 0.000 1.743 169 H HN -0.122 nan 8.280 nan 0.000 0.609 170 N N 1.229 119.818 118.700 -0.185 0.000 2.609 170 N HA 0.257 4.997 4.740 -0.000 0.000 0.268 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