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 1qzn_1_A DATA FIRST_RESID 3 DATA SEQUENCE PTSSIEIVLD KTTASVGEIV TASINIKNIT NFSGCQLNMK YDPAVLQPVT DATA SEQUENCE SSGVAYTKST MPGAGTILNS DFNLRQVADN DLEKGILNFS KAYVSLDDYR DATA SEQUENCE TAAAPEQTGT VAVVKFKVLK EETSSISFED TTSVPNAIDG TVLFDWNGDR DATA SEQUENCE IQSGYSVIQP AVINLDMIKA S 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 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.302 177.300 0.003 0.000 1.155 3 P CA 0.000 63.100 63.100 0.001 0.000 0.800 3 P CB 0.000 31.700 31.700 0.000 0.000 0.726 4 T N -0.035 114.522 114.554 0.004 0.000 2.856 4 T HA 0.724 5.069 4.350 -0.008 0.000 0.283 4 T C -0.526 174.181 174.700 0.011 0.000 1.008 4 T CA -0.230 61.876 62.100 0.010 0.000 0.997 4 T CB 1.184 70.058 68.868 0.010 0.000 0.992 4 T HN 0.042 nan 8.240 nan 0.000 0.454 5 S N 2.155 117.873 115.700 0.029 0.000 2.482 5 S HA 0.825 5.291 4.470 -0.008 0.000 0.303 5 S C -0.903 173.743 174.600 0.077 0.000 1.091 5 S CA -0.751 57.471 58.200 0.036 0.000 1.057 5 S CB 1.462 64.695 63.200 0.056 0.000 1.031 5 S HN 0.935 nan 8.310 nan 0.000 0.485 6 S N 2.014 117.737 115.700 0.039 0.000 2.565 6 S HA 0.746 5.212 4.470 -0.008 0.000 0.269 6 S C -1.212 173.391 174.600 0.004 0.000 1.153 6 S CA -0.829 57.415 58.200 0.073 0.000 0.835 6 S CB 1.130 64.362 63.200 0.052 0.000 1.122 6 S HN 0.711 nan 8.310 nan 0.000 0.462 7 I N 0.658 121.267 120.570 0.065 0.000 2.608 7 I HA 0.727 4.893 4.170 -0.008 0.000 0.295 7 I C -1.063 175.141 176.117 0.145 0.000 1.049 7 I CA -0.392 60.929 61.300 0.035 0.000 1.063 7 I CB 1.811 39.776 38.000 -0.057 0.000 1.248 7 I HN 1.010 nan 8.210 nan 0.000 0.424 8 E N 6.738 127.031 120.200 0.155 0.000 2.343 8 E HA 0.456 4.801 4.350 -0.008 0.000 0.278 8 E C -1.687 175.004 176.600 0.151 0.000 0.910 8 E CA -0.726 55.764 56.400 0.150 0.000 0.757 8 E CB 2.150 31.895 29.700 0.077 0.000 1.218 8 E HN 0.577 nan 8.360 nan 0.000 0.435 9 I N 3.654 124.274 120.570 0.084 0.000 2.304 9 I HA 0.270 4.435 4.170 -0.008 0.000 0.291 9 I C -0.613 175.512 176.117 0.012 0.000 1.018 9 I CA -0.771 60.538 61.300 0.015 0.000 1.260 9 I CB 1.296 39.217 38.000 -0.132 0.000 1.390 9 I HN 0.201 nan 8.210 nan 0.000 0.475 10 V N 7.551 127.482 119.914 0.028 0.000 2.417 10 V HA 0.427 4.542 4.120 -0.008 0.000 0.291 10 V C 0.122 176.228 176.094 0.020 0.000 1.024 10 V CA -0.635 61.676 62.300 0.019 0.000 0.861 10 V CB 1.797 33.635 31.823 0.024 0.000 0.985 10 V HN 0.490 nan 8.190 nan 0.000 0.436 11 L N 3.943 125.172 121.223 0.009 0.000 2.325 11 L HA 0.446 4.781 4.340 -0.008 0.000 0.279 11 L C 1.252 178.129 176.870 0.011 0.000 1.054 11 L CA -0.652 54.195 54.840 0.012 0.000 0.804 11 L CB 1.328 43.384 42.059 -0.004 0.000 1.200 11 L HN 0.778 nan 8.230 nan 0.000 0.436 12 D N 0.705 121.114 120.400 0.016 0.000 2.277 12 D HA -0.072 4.563 4.640 -0.008 0.000 0.208 12 D C 0.119 176.423 176.300 0.007 0.000 0.962 12 D CA 0.957 54.963 54.000 0.011 0.000 0.865 12 D CB 0.300 41.108 40.800 0.013 0.000 0.939 12 D HN 0.384 nan 8.370 nan 0.000 0.510 13 K N -0.799 119.604 120.400 0.005 0.000 2.422 13 K HA 0.335 4.650 4.320 -0.008 0.000 0.251 13 K C 0.480 177.076 176.600 -0.007 0.000 0.933 13 K CA -0.276 56.010 56.287 -0.000 0.000 0.798 13 K CB 2.160 34.660 32.500 0.001 0.000 1.238 13 K HN -0.055 nan 8.250 nan 0.000 0.428 14 T N -2.771 111.778 114.554 -0.009 0.000 3.037 14 T HA 0.076 4.422 4.350 -0.008 0.000 0.251 14 T C 0.626 175.317 174.700 -0.016 0.000 1.079 14 T CA 0.389 62.481 62.100 -0.014 0.000 1.067 14 T CB 0.295 69.156 68.868 -0.011 0.000 0.948 14 T HN 0.369 nan 8.240 nan 0.000 0.496 15 T N 1.452 115.999 114.554 -0.012 0.000 2.912 15 T HA 0.756 5.102 4.350 -0.008 0.000 0.299 15 T C -1.509 173.185 174.700 -0.010 0.000 1.052 15 T CA -0.350 61.743 62.100 -0.012 0.000 0.996 15 T CB 1.754 70.616 68.868 -0.009 0.000 1.070 15 T HN 0.572 nan 8.240 nan 0.000 0.465 16 A N 2.006 124.819 122.820 -0.011 0.000 2.577 16 A HA 0.779 5.095 4.320 -0.008 0.000 0.297 16 A C -0.272 177.308 177.584 -0.007 0.000 1.060 16 A CA -0.827 51.206 52.037 -0.007 0.000 0.697 16 A CB 1.234 20.230 19.000 -0.007 0.000 1.281 16 A HN 0.892 nan 8.150 nan 0.000 0.402 17 S N 0.211 115.909 115.700 -0.004 0.000 2.745 17 S HA 0.734 5.200 4.470 -0.008 0.000 0.292 17 S C 0.088 174.687 174.600 -0.001 0.000 1.133 17 S CA -0.680 57.518 58.200 -0.003 0.000 0.998 17 S CB 1.034 64.233 63.200 -0.002 0.000 1.087 17 S HN 1.277 nan 8.310 nan 0.000 0.551 18 V N 1.662 121.576 119.914 -0.000 0.000 2.617 18 V HA 0.434 4.550 4.120 -0.008 0.000 0.304 18 V C 1.669 177.765 176.094 0.004 0.000 1.040 18 V CA 1.364 63.666 62.300 0.003 0.000 1.149 18 V CB -0.448 31.377 31.823 0.003 0.000 0.914 18 V HN 1.511 nan 8.190 nan 0.000 0.487 19 G N 3.295 112.099 108.800 0.007 0.000 2.217 19 G HA2 -0.206 3.750 3.960 -0.008 0.000 0.246 19 G HA3 -0.206 3.750 3.960 -0.008 0.000 0.246 19 G C 0.151 175.055 174.900 0.008 0.000 0.990 19 G CA 0.194 45.298 45.100 0.008 0.000 0.627 19 G HN 0.654 nan 8.290 nan 0.000 0.522 20 E N 0.290 120.494 120.200 0.007 0.000 2.392 20 E HA 0.443 4.788 4.350 -0.008 0.000 0.259 20 E C 0.255 176.864 176.600 0.014 0.000 1.108 20 E CA -0.461 55.944 56.400 0.008 0.000 0.916 20 E CB 0.674 30.378 29.700 0.006 0.000 0.989 20 E HN 0.181 nan 8.360 nan 0.000 0.432 21 I N 2.497 123.075 120.570 0.013 0.000 2.359 21 I HA 0.207 4.372 4.170 -0.008 0.000 0.294 21 I C -0.130 176.003 176.117 0.027 0.000 0.987 21 I CA -0.470 60.842 61.300 0.020 0.000 1.225 21 I CB 1.154 39.159 38.000 0.007 0.000 1.366 21 I HN 0.180 nan 8.210 nan 0.000 0.466 22 V N 5.595 125.541 119.914 0.053 0.000 2.459 22 V HA 0.421 4.536 4.120 -0.008 0.000 0.295 22 V C 0.227 176.376 176.094 0.091 0.000 1.029 22 V CA -0.470 61.867 62.300 0.060 0.000 0.874 22 V CB 2.045 33.900 31.823 0.052 0.000 0.985 22 V HN 0.771 nan 8.190 nan 0.000 0.438 23 T N 4.370 118.961 114.554 0.061 0.000 2.756 23 T HA 0.619 4.965 4.350 -0.008 0.000 0.290 23 T C 0.053 174.796 174.700 0.071 0.000 0.985 23 T CA -0.210 61.919 62.100 0.049 0.000 0.955 23 T CB 1.271 70.150 68.868 0.018 0.000 0.930 23 T HN 0.882 nan 8.240 nan 0.000 0.451 24 A N 3.208 126.093 122.820 0.107 0.000 2.260 24 A HA 0.660 4.975 4.320 -0.008 0.000 0.308 24 A C 0.306 177.932 177.584 0.070 0.000 1.254 24 A CA -0.591 51.511 52.037 0.108 0.000 0.874 24 A CB 0.445 19.569 19.000 0.206 0.000 1.153 24 A HN 0.671 nan 8.150 nan 0.000 0.527 25 S N 2.094 117.829 115.700 0.059 0.000 2.442 25 S HA 0.498 4.963 4.470 -0.008 0.000 0.297 25 S C -0.212 174.439 174.600 0.085 0.000 1.131 25 S CA -0.247 57.988 58.200 0.058 0.000 1.092 25 S CB 0.616 63.840 63.200 0.040 0.000 0.998 25 S HN 0.565 nan 8.310 nan 0.000 0.478 26 I N 4.094 124.736 120.570 0.120 0.000 2.291 26 I HA 0.260 4.426 4.170 -0.008 0.000 0.290 26 I C -0.002 176.180 176.117 0.108 0.000 1.050 26 I CA -0.183 61.223 61.300 0.177 0.000 1.245 26 I CB 0.433 38.617 38.000 0.306 0.000 1.405 26 I HN 0.549 nan 8.210 nan 0.000 0.478 27 N N 7.403 126.147 118.700 0.074 0.000 2.362 27 N HA 0.638 5.373 4.740 -0.008 0.000 0.298 27 N C -0.754 174.733 175.510 -0.039 0.000 1.048 27 N CA -0.796 52.260 53.050 0.010 0.000 0.858 27 N CB 2.370 40.865 38.487 0.013 0.000 1.218 27 N HN 0.485 nan 8.380 nan 0.000 0.488 28 I N -1.625 118.868 120.570 -0.129 0.000 2.750 28 I HA 0.609 4.774 4.170 -0.008 0.000 0.308 28 I C -0.676 175.348 176.117 -0.155 0.000 1.016 28 I CA -0.822 60.353 61.300 -0.208 0.000 1.098 28 I CB 1.868 39.596 38.000 -0.454 0.000 1.279 28 I HN 0.359 nan 8.210 nan 0.000 0.454 29 K N 3.635 123.953 120.400 -0.136 0.000 2.541 29 K HA 0.361 4.676 4.320 -0.008 0.000 0.250 29 K C -0.781 175.765 176.600 -0.090 0.000 0.950 29 K CA -0.483 55.752 56.287 -0.087 0.000 0.805 29 K CB 0.855 33.330 32.500 -0.043 0.000 1.166 29 K HN 0.796 nan 8.250 nan 0.000 0.430 30 N N 3.252 121.902 118.700 -0.083 0.000 2.740 30 N HA -0.163 4.572 4.740 -0.008 0.000 0.248 30 N C -0.915 174.546 175.510 -0.082 0.000 1.062 30 N CA 0.769 53.780 53.050 -0.066 0.000 0.704 30 N CB -0.722 37.742 38.487 -0.038 0.000 0.968 30 N HN 0.512 nan 8.380 nan 0.000 0.547 31 I N 1.236 121.728 120.570 -0.130 0.000 2.291 31 I HA 0.062 4.227 4.170 -0.008 0.000 0.292 31 I C 0.840 176.912 176.117 -0.074 0.000 1.064 31 I CA -0.110 61.111 61.300 -0.132 0.000 1.269 31 I CB -0.093 37.751 38.000 -0.260 0.000 1.418 31 I HN -0.059 nan 8.210 nan 0.000 0.485 32 T N 6.953 121.461 114.554 -0.077 0.000 2.822 32 T HA -0.031 4.314 4.350 -0.008 0.000 0.288 32 T C 0.932 175.511 174.700 -0.200 0.000 0.991 32 T CA 0.367 62.389 62.100 -0.130 0.000 1.176 32 T CB -0.604 68.202 68.868 -0.103 0.000 0.951 32 T HN 0.673 nan 8.240 nan 0.000 0.526 33 N N 0.273 118.741 118.700 -0.387 0.000 2.735 33 N HA -0.198 4.538 4.740 -0.008 0.000 0.248 33 N C -0.296 175.065 175.510 -0.249 0.000 1.083 33 N CA -0.093 52.499 53.050 -0.763 0.000 0.703 33 N CB -1.418 36.260 38.487 -1.348 0.000 1.005 33 N HN 0.684 nan 8.380 nan 0.000 0.550 34 F N 1.557 121.420 119.950 -0.146 0.000 2.608 34 F HA 0.019 4.542 4.527 -0.007 0.000 0.380 34 F C 1.548 177.485 175.800 0.228 0.000 1.083 34 F CA 1.109 59.118 58.000 0.014 0.000 1.266 34 F CB 0.619 39.608 39.000 -0.017 0.000 1.076 34 F HN 0.180 nan 8.300 nan 0.000 0.574 35 S N 3.189 118.635 115.700 -0.422 0.000 2.687 35 S HA 0.617 5.082 4.470 -0.008 0.000 0.247 35 S C 0.258 174.417 174.600 -0.735 0.000 1.050 35 S CA 0.106 58.123 58.200 -0.305 0.000 1.063 35 S CB 0.284 63.569 63.200 0.142 0.000 1.039 35 S HN 1.267 nan 8.310 nan 0.000 0.580 36 G N 0.212 108.276 108.800 -1.227 0.000 2.321 36 G HA2 0.430 4.386 3.960 -0.008 0.000 0.298 36 G HA3 0.430 4.386 3.960 -0.008 0.000 0.298 36 G C -1.070 173.733 174.900 -0.162 0.000 1.385 36 G CA -0.161 44.564 45.100 -0.625 0.000 0.856 36 G HN 1.301 nan 8.290 nan 0.000 0.584 37 C N -1.445 117.921 119.300 0.109 0.000 3.288 37 C HA 0.923 5.378 4.460 -0.008 0.000 0.318 37 C C -0.933 174.115 174.990 0.095 0.000 1.356 37 C CA -0.867 58.224 59.018 0.122 0.000 1.359 37 C CB 1.282 29.107 27.740 0.142 0.000 1.688 37 C HN 1.224 nan 8.230 nan 0.000 0.467 38 Q N 0.812 120.587 119.800 -0.042 0.000 2.304 38 Q HA 0.836 5.171 4.340 -0.008 0.000 0.270 38 Q C -1.901 173.932 176.000 -0.278 0.000 1.035 38 Q CA -0.511 55.221 55.803 -0.118 0.000 0.781 38 Q CB 1.615 30.358 28.738 0.008 0.000 1.261 38 Q HN 0.846 nan 8.270 nan 0.000 0.444 39 L N 2.946 123.884 121.223 -0.475 0.000 2.401 39 L HA 0.579 4.915 4.340 -0.008 0.000 0.266 39 L C -0.743 175.969 176.870 -0.264 0.000 0.991 39 L CA -0.858 53.710 54.840 -0.454 0.000 0.818 39 L CB 2.365 44.067 42.059 -0.595 0.000 1.321 39 L HN 0.633 nan 8.230 nan 0.000 0.413 40 N N 3.615 122.313 118.700 -0.004 0.000 2.531 40 N HA 0.493 5.228 4.740 -0.008 0.000 0.268 40 N C -1.525 174.148 175.510 0.271 0.000 1.023 40 N CA -0.410 52.708 53.050 0.113 0.000 0.896 40 N CB 1.259 39.788 38.487 0.070 0.000 1.233 40 N HN 0.575 nan 8.380 nan 0.000 0.512 41 M N 2.190 121.961 119.600 0.285 0.000 2.364 41 M HA 0.296 4.771 4.480 -0.008 0.000 0.334 41 M C -0.499 175.927 176.300 0.211 0.000 1.107 41 M CA -0.771 54.684 55.300 0.259 0.000 0.988 41 M CB 2.154 34.935 32.600 0.301 0.000 1.673 41 M HN 0.269 nan 8.290 nan 0.000 0.441 42 K N 3.213 123.688 120.400 0.124 0.000 2.292 42 K HA 0.570 4.885 4.320 -0.008 0.000 0.257 42 K C -1.738 174.906 176.600 0.075 0.000 0.940 42 K CA -0.315 56.005 56.287 0.055 0.000 0.811 42 K CB 1.127 33.627 32.500 -0.000 0.000 1.120 42 K HN 0.519 nan 8.250 nan 0.000 0.428 43 Y N -0.583 119.700 120.300 -0.029 0.000 2.638 43 Y HA 0.577 5.123 4.550 -0.008 0.000 0.339 43 Y C -0.935 174.922 175.900 -0.072 0.000 1.084 43 Y CA -1.432 56.601 58.100 -0.111 0.000 1.068 43 Y CB 1.182 39.517 38.460 -0.209 0.000 1.294 43 Y HN 0.452 nan 8.280 nan 0.000 0.480 44 D N 2.830 123.218 120.400 -0.021 0.000 2.359 44 D HA 0.293 4.928 4.640 -0.008 0.000 0.230 44 D C -1.888 174.439 176.300 0.045 0.000 1.118 44 D CA -2.773 51.189 54.000 -0.063 0.000 0.844 44 D CB 1.644 42.424 40.800 -0.034 0.000 1.059 44 D HN 0.426 nan 8.370 nan 0.000 0.493 45 P HA -0.002 nan 4.420 nan 0.000 0.233 45 P C 0.772 178.123 177.300 0.085 0.000 1.167 45 P CA 0.283 63.444 63.100 0.102 0.000 0.770 45 P CB 0.333 32.027 31.700 -0.010 0.000 0.837 46 A N -0.362 122.479 122.820 0.035 0.000 2.119 46 A HA 0.070 4.385 4.320 -0.008 0.000 0.216 46 A C 2.065 179.668 177.584 0.030 0.000 1.152 46 A CA 1.034 53.087 52.037 0.027 0.000 0.708 46 A CB -0.754 18.249 19.000 0.006 0.000 0.805 46 A HN 0.110 nan 8.150 nan 0.000 0.460 47 V N -1.075 118.861 119.914 0.037 0.000 3.151 47 V HA 0.290 4.405 4.120 -0.008 0.000 0.241 47 V C 0.499 176.606 176.094 0.022 0.000 1.173 47 V CA 0.469 62.779 62.300 0.016 0.000 1.154 47 V CB -0.052 31.764 31.823 -0.012 0.000 0.898 47 V HN 0.350 nan 8.190 nan 0.000 0.473 48 L N 0.763 122.021 121.223 0.058 0.000 2.370 48 L HA 0.631 4.967 4.340 -0.008 0.000 0.266 48 L C -0.766 176.196 176.870 0.153 0.000 1.002 48 L CA -0.207 54.659 54.840 0.043 0.000 0.818 48 L CB 2.203 44.142 42.059 -0.201 0.000 1.325 48 L HN 0.179 nan 8.230 nan 0.000 0.418 49 Q N 4.074 123.952 119.800 0.130 0.000 2.292 49 Q HA 0.436 4.772 4.340 -0.008 0.000 0.270 49 Q C -2.630 173.318 176.000 -0.086 0.000 1.024 49 Q CA -1.774 54.069 55.803 0.067 0.000 0.768 49 Q CB 2.984 31.754 28.738 0.053 0.000 1.250 49 Q HN 0.221 nan 8.270 nan 0.000 0.447 50 P HA 0.068 nan 4.420 nan 0.000 0.276 50 P C -0.806 176.175 177.300 -0.532 0.000 1.235 50 P CA -0.044 62.514 63.100 -0.905 0.000 0.772 50 P CB 1.016 31.805 31.700 -1.518 0.000 0.871 51 V N 0.080 119.787 119.914 -0.345 0.000 2.962 51 V HA 0.701 4.817 4.120 -0.008 0.000 0.313 51 V C 0.337 176.511 176.094 0.132 0.000 1.099 51 V CA -0.907 61.389 62.300 -0.007 0.000 0.971 51 V CB 1.286 33.094 31.823 -0.024 0.000 1.028 51 V HN 0.651 nan 8.190 nan 0.000 0.430 52 T N 0.198 114.847 114.554 0.157 0.000 2.766 52 T HA 0.242 4.588 4.350 -0.008 0.000 0.295 52 T C 1.425 176.133 174.700 0.013 0.000 1.024 52 T CA 0.299 62.438 62.100 0.065 0.000 1.018 52 T CB 0.820 69.672 68.868 -0.026 0.000 1.002 52 T HN 1.390 nan 8.240 nan 0.000 0.532 53 S N 0.647 116.340 115.700 -0.012 0.000 2.419 53 S HA -0.152 4.314 4.470 -0.008 0.000 0.235 53 S C 1.968 176.560 174.600 -0.013 0.000 1.019 53 S CA 1.033 59.223 58.200 -0.017 0.000 0.982 53 S CB -0.999 62.188 63.200 -0.023 0.000 0.789 53 S HN 0.937 nan 8.310 nan 0.000 0.490 54 S N 0.389 116.081 115.700 -0.014 0.000 2.593 54 S HA 0.503 4.969 4.470 -0.008 0.000 0.217 54 S C 1.460 176.058 174.600 -0.004 0.000 0.966 54 S CA 0.195 58.388 58.200 -0.010 0.000 0.914 54 S CB -0.131 63.060 63.200 -0.014 0.000 0.776 54 S HN 1.201 nan 8.310 nan 0.000 0.523 55 G N 0.099 108.900 108.800 0.001 0.000 2.159 55 G HA2 -0.204 3.752 3.960 -0.008 0.000 0.227 55 G HA3 -0.204 3.752 3.960 -0.008 0.000 0.227 55 G C -0.064 174.844 174.900 0.013 0.000 0.986 55 G CA -0.087 45.016 45.100 0.005 0.000 0.651 55 G HN 0.533 nan 8.290 nan 0.000 0.523 56 V N 1.089 121.015 119.914 0.020 0.000 2.612 56 V HA 0.801 4.917 4.120 -0.008 0.000 0.301 56 V C 1.055 177.188 176.094 0.065 0.000 1.046 56 V CA -0.236 62.082 62.300 0.029 0.000 0.946 56 V CB 1.634 33.466 31.823 0.015 0.000 1.003 56 V HN 1.099 nan 8.190 nan 0.000 0.459 57 A N 3.454 126.316 122.820 0.069 0.000 2.425 57 A HA 0.443 4.758 4.320 -0.008 0.000 0.242 57 A C -0.462 177.235 177.584 0.190 0.000 1.077 57 A CA -0.018 52.085 52.037 0.110 0.000 0.781 57 A CB -0.125 18.922 19.000 0.080 0.000 1.020 57 A HN 0.625 nan 8.150 nan 0.000 0.494 58 Y N 0.650 120.931 120.300 -0.033 0.000 2.550 58 Y HA 0.296 4.842 4.550 -0.007 0.000 0.343 58 Y C 1.698 177.602 175.900 0.007 0.000 1.245 58 Y CA 0.583 58.668 58.100 -0.025 0.000 1.462 58 Y CB 0.441 38.882 38.460 -0.030 0.000 1.340 58 Y HN 0.857 nan 8.280 nan 0.000 0.604 59 T N -1.565 113.056 114.554 0.112 0.000 2.870 59 T HA 0.360 4.705 4.350 -0.008 0.000 0.277 59 T C 0.861 175.617 174.700 0.094 0.000 1.000 59 T CA -0.963 61.186 62.100 0.083 0.000 0.982 59 T CB 1.242 70.128 68.868 0.029 0.000 1.249 59 T HN 0.552 nan 8.240 nan 0.000 0.589 60 K N 0.280 120.725 120.400 0.077 0.000 2.211 60 K HA -0.043 4.273 4.320 -0.008 0.000 0.204 60 K C 1.980 178.622 176.600 0.070 0.000 1.047 60 K CA 1.238 57.574 56.287 0.082 0.000 0.935 60 K CB -0.298 32.239 32.500 0.062 0.000 0.728 60 K HN 0.393 nan 8.250 nan 0.000 0.452 61 S N 0.395 116.114 115.700 0.033 0.000 2.535 61 S HA 0.040 4.505 4.470 -0.008 0.000 0.214 61 S C 0.188 174.762 174.600 -0.043 0.000 0.980 61 S CA -0.064 58.140 58.200 0.007 0.000 0.907 61 S CB 0.436 63.632 63.200 -0.006 0.000 0.790 61 S HN 0.232 nan 8.310 nan 0.000 0.510 62 T N 4.018 118.512 114.554 -0.099 0.000 2.870 62 T HA 0.223 4.569 4.350 -0.008 0.000 0.300 62 T C 0.131 174.657 174.700 -0.291 0.000 0.989 62 T CA 0.191 62.118 62.100 -0.289 0.000 1.139 62 T CB 0.362 68.882 68.868 -0.580 0.000 0.920 62 T HN 0.088 nan 8.240 nan 0.000 0.537 63 M N 4.791 124.221 119.600 -0.283 0.000 2.274 63 M HA 0.312 4.787 4.480 -0.008 0.000 0.344 63 M C -1.805 174.277 176.300 -0.365 0.000 1.161 63 M CA -2.857 52.292 55.300 -0.251 0.000 1.126 63 M CB 0.358 32.856 32.600 -0.170 0.000 1.522 63 M HN 0.363 nan 8.290 nan 0.000 0.461 64 P HA 0.128 nan 4.420 nan 0.000 0.271 64 P C 0.053 177.224 177.300 -0.215 0.000 1.244 64 P CA -0.289 62.655 63.100 -0.259 0.000 0.793 64 P CB 0.125 31.541 31.700 -0.474 0.000 0.984 65 G N -0.364 108.358 108.800 -0.129 0.000 2.594 65 G HA2 0.394 4.349 3.960 -0.008 0.000 0.243 65 G HA3 0.394 4.349 3.960 -0.008 0.000 0.243 65 G C -0.057 174.792 174.900 -0.084 0.000 1.229 65 G CA -0.112 44.929 45.100 -0.097 0.000 0.843 65 G HN 0.673 nan 8.290 nan 0.000 0.578 66 A N 0.517 123.302 122.820 -0.058 0.000 2.498 66 A HA 0.576 4.892 4.320 -0.008 0.000 0.239 66 A C 1.119 178.698 177.584 -0.010 0.000 1.068 66 A CA 0.597 52.617 52.037 -0.029 0.000 0.766 66 A CB 0.178 19.168 19.000 -0.016 0.000 1.003 66 A HN 1.254 nan 8.150 nan 0.000 0.497 67 G N -0.264 108.543 108.800 0.011 0.000 2.849 67 G HA2 0.415 4.370 3.960 -0.008 0.000 0.174 67 G HA3 0.415 4.370 3.960 -0.008 0.000 0.174 67 G C 0.906 175.827 174.900 0.035 0.000 1.370 67 G CA 0.609 45.724 45.100 0.025 0.000 1.040 67 G HN 1.173 nan 8.290 nan 0.000 0.582 68 T N -1.849 112.732 114.554 0.045 0.000 3.023 68 T HA 0.357 4.702 4.350 -0.008 0.000 0.253 68 T C 0.941 175.690 174.700 0.082 0.000 1.038 68 T CA 0.237 62.370 62.100 0.055 0.000 0.962 68 T CB -0.524 68.371 68.868 0.045 0.000 1.018 68 T HN 0.574 nan 8.240 nan 0.000 0.521 69 I N -2.217 118.410 120.570 0.095 0.000 3.170 69 I HA 0.594 4.760 4.170 -0.008 0.000 0.312 69 I C -0.192 176.001 176.117 0.127 0.000 1.085 69 I CA -1.992 59.395 61.300 0.144 0.000 0.999 69 I CB 1.535 39.637 38.000 0.169 0.000 1.233 69 I HN -0.085 nan 8.210 nan 0.000 0.467 70 L N 1.037 122.340 121.223 0.134 0.000 3.717 70 L HA -0.195 4.140 4.340 -0.008 0.000 0.411 70 L C 0.009 176.923 176.870 0.074 0.000 1.233 70 L CA 0.197 54.991 54.840 -0.077 0.000 0.917 70 L CB -1.830 40.134 42.059 -0.159 0.000 1.902 70 L HN 0.800 nan 8.230 nan 0.000 0.894 71 N N -1.381 117.439 118.700 0.199 0.000 2.159 71 N HA 0.144 4.879 4.740 -0.008 0.000 0.217 71 N C 0.423 176.028 175.510 0.159 0.000 1.223 71 N CA 0.115 53.252 53.050 0.145 0.000 0.896 71 N CB 0.836 39.381 38.487 0.096 0.000 1.064 71 N HN 0.216 nan 8.380 nan 0.000 0.518 72 S N 0.488 116.345 115.700 0.262 0.000 2.652 72 S HA 0.111 4.576 4.470 -0.008 0.000 0.270 72 S C 0.093 174.616 174.600 -0.129 0.000 1.243 72 S CA -0.427 57.786 58.200 0.022 0.000 0.999 72 S CB 1.566 64.759 63.200 -0.011 0.000 0.973 72 S HN 0.061 nan 8.310 nan 0.000 0.544 73 D N 0.942 121.113 120.400 -0.381 0.000 2.713 73 D HA 0.167 4.803 4.640 -0.008 0.000 0.229 73 D C -0.970 174.986 176.300 -0.574 0.000 1.136 73 D CA -0.199 53.599 54.000 -0.338 0.000 1.010 73 D CB -0.810 39.837 40.800 -0.257 0.000 1.084 73 D HN 0.401 nan 8.370 nan 0.000 0.495 74 F N 1.357 121.142 119.950 -0.274 0.000 2.983 74 F HA 0.204 4.725 4.527 -0.009 0.000 0.307 74 F C 0.907 176.645 175.800 -0.102 0.000 1.218 74 F CA -0.867 56.938 58.000 -0.324 0.000 1.323 74 F CB -0.253 38.269 39.000 -0.796 0.000 0.989 74 F HN 0.029 nan 8.300 nan 0.000 0.509 75 N N 2.151 120.898 118.700 0.078 0.000 2.610 75 N HA -0.214 4.521 4.740 -0.008 0.000 0.271 75 N C -0.918 174.677 175.510 0.142 0.000 1.146 75 N CA 0.063 53.166 53.050 0.087 0.000 0.711 75 N CB -0.915 37.611 38.487 0.066 0.000 0.883 75 N HN 0.315 nan 8.380 nan 0.000 0.548 76 L N 1.655 122.971 121.223 0.156 0.000 2.367 76 L HA 0.342 4.677 4.340 -0.008 0.000 0.275 76 L C 0.963 177.867 176.870 0.058 0.000 1.129 76 L CA 0.235 55.160 54.840 0.140 0.000 0.839 76 L CB 0.537 42.670 42.059 0.124 0.000 1.133 76 L HN 0.390 nan 8.230 nan 0.000 0.453 77 R N 4.183 124.702 120.500 0.030 0.000 2.393 77 R HA 0.510 4.845 4.340 -0.008 0.000 0.310 77 R C -1.260 175.049 176.300 0.015 0.000 0.968 77 R CA -0.473 55.636 56.100 0.014 0.000 0.867 77 R CB 0.827 31.125 30.300 -0.003 0.000 1.124 77 R HN 0.709 nan 8.270 nan 0.000 0.450 78 Q N 3.183 122.997 119.800 0.024 0.000 2.274 78 Q HA 0.413 4.748 4.340 -0.008 0.000 0.268 78 Q C -1.795 174.232 176.000 0.045 0.000 1.015 78 Q CA -0.805 55.023 55.803 0.041 0.000 0.775 78 Q CB 2.876 31.626 28.738 0.020 0.000 1.256 78 Q HN 0.412 nan 8.270 nan 0.000 0.442 79 V N 0.935 120.896 119.914 0.078 0.000 2.808 79 V HA 0.928 5.044 4.120 -0.008 0.000 0.308 79 V C -1.757 174.413 176.094 0.127 0.000 1.099 79 V CA -0.356 61.989 62.300 0.075 0.000 0.920 79 V CB 1.865 33.722 31.823 0.057 0.000 1.014 79 V HN 0.862 nan 8.190 nan 0.000 0.425 80 A N 4.091 126.977 122.820 0.110 0.000 2.374 80 A HA 0.863 5.179 4.320 -0.008 0.000 0.317 80 A C -1.171 176.485 177.584 0.119 0.000 1.094 80 A CA -0.399 51.731 52.037 0.155 0.000 0.765 80 A CB 1.839 20.918 19.000 0.132 0.000 1.268 80 A HN 0.926 nan 8.150 nan 0.000 0.438 81 D N 1.300 121.784 120.400 0.140 0.000 2.429 81 D HA 0.221 4.857 4.640 -0.008 0.000 0.255 81 D C -1.149 175.231 176.300 0.132 0.000 1.257 81 D CA -0.301 53.765 54.000 0.110 0.000 0.890 81 D CB 0.157 41.010 40.800 0.088 0.000 1.267 81 D HN 0.412 nan 8.370 nan 0.000 0.521 82 N N 1.464 120.251 118.700 0.145 0.000 2.487 82 N HA 0.258 4.994 4.740 -0.008 0.000 0.292 82 N C -0.813 174.778 175.510 0.134 0.000 1.108 82 N CA -0.339 52.817 53.050 0.176 0.000 0.956 82 N CB 1.566 40.193 38.487 0.233 0.000 1.176 82 N HN 0.309 nan 8.380 nan 0.000 0.484 83 D N 2.096 122.571 120.400 0.124 0.000 2.464 83 D HA 0.230 4.865 4.640 -0.008 0.000 0.243 83 D C 0.624 176.973 176.300 0.081 0.000 1.104 83 D CA -0.396 53.653 54.000 0.083 0.000 0.883 83 D CB 0.557 41.387 40.800 0.050 0.000 1.050 83 D HN 0.377 nan 8.370 nan 0.000 0.524 84 L N 2.238 123.524 121.223 0.105 0.000 2.478 84 L HA 0.034 4.369 4.340 -0.008 0.000 0.223 84 L C 2.061 178.974 176.870 0.072 0.000 1.140 84 L CA 0.427 55.347 54.840 0.133 0.000 0.842 84 L CB 0.153 42.306 42.059 0.156 0.000 0.953 84 L HN 0.254 nan 8.230 nan 0.000 0.452 85 E N 0.642 120.864 120.200 0.037 0.000 2.112 85 E HA -0.116 4.229 4.350 -0.008 0.000 0.190 85 E C 1.885 178.466 176.600 -0.032 0.000 0.979 85 E CA 1.014 57.420 56.400 0.011 0.000 0.814 85 E CB 0.116 29.824 29.700 0.014 0.000 0.762 85 E HN 0.410 nan 8.360 nan 0.000 0.460 86 K N -0.636 119.733 120.400 -0.051 0.000 2.400 86 K HA 0.104 4.420 4.320 -0.008 0.000 0.194 86 K C 0.572 177.042 176.600 -0.217 0.000 1.033 86 K CA 0.535 56.766 56.287 -0.093 0.000 1.021 86 K CB 0.606 33.072 32.500 -0.057 0.000 0.808 86 K HN 0.189 nan 8.250 nan 0.000 0.505 87 G N 2.154 110.761 108.800 -0.323 0.000 2.303 87 G HA2 -0.223 3.733 3.960 -0.008 0.000 0.260 87 G HA3 -0.223 3.733 3.960 -0.008 0.000 0.260 87 G C -0.285 174.268 174.900 -0.578 0.000 1.106 87 G CA -0.299 44.253 45.100 -0.913 0.000 0.900 87 G HN 0.192 nan 8.290 nan 0.000 0.495 88 I N 0.206 120.705 120.570 -0.118 0.000 2.436 88 I HA 0.487 4.652 4.170 -0.008 0.000 0.289 88 I C 0.325 176.586 176.117 0.240 0.000 1.010 88 I CA -0.974 60.373 61.300 0.078 0.000 1.098 88 I CB 1.769 39.800 38.000 0.052 0.000 1.266 88 I HN -0.019 nan 8.210 nan 0.000 0.434 89 L N 5.768 127.191 121.223 0.334 0.000 2.305 89 L HA 0.478 4.813 4.340 -0.008 0.000 0.284 89 L C -0.569 176.512 176.870 0.352 0.000 1.013 89 L CA -0.399 54.669 54.840 0.380 0.000 0.819 89 L CB 1.569 43.890 42.059 0.438 0.000 1.227 89 L HN 0.585 nan 8.230 nan 0.000 0.417 90 N N 3.637 122.523 118.700 0.311 0.000 2.399 90 N HA 0.682 5.417 4.740 -0.008 0.000 0.284 90 N C -1.276 174.396 175.510 0.271 0.000 1.025 90 N CA -0.495 52.671 53.050 0.194 0.000 0.885 90 N CB 1.324 39.883 38.487 0.120 0.000 1.339 90 N HN 0.405 nan 8.380 nan 0.000 0.487 91 F N 0.581 120.601 119.950 0.116 0.000 2.631 91 F HA 0.696 5.217 4.527 -0.009 0.000 0.308 91 F C -0.955 174.896 175.800 0.085 0.000 1.097 91 F CA -1.049 57.007 58.000 0.094 0.000 0.952 91 F CB 1.562 40.620 39.000 0.098 0.000 1.307 91 F HN 0.248 nan 8.300 nan 0.000 0.450 92 S N 1.769 117.615 115.700 0.243 0.000 2.532 92 S HA 0.659 5.124 4.470 -0.008 0.000 0.299 92 S C -1.448 173.272 174.600 0.200 0.000 1.105 92 S CA -0.628 57.660 58.200 0.146 0.000 1.018 92 S CB 1.235 64.493 63.200 0.096 0.000 1.021 92 S HN 0.868 nan 8.310 nan 0.000 0.483 93 K N 2.649 123.146 120.400 0.162 0.000 2.581 93 K HA 0.723 5.038 4.320 -0.008 0.000 0.249 93 K C -1.649 174.928 176.600 -0.038 0.000 0.966 93 K CA -0.473 55.866 56.287 0.086 0.000 0.811 93 K CB 1.443 34.038 32.500 0.159 0.000 1.223 93 K HN 0.741 nan 8.250 nan 0.000 0.438 94 A N 3.514 126.264 122.820 -0.117 0.000 2.589 94 A HA 0.417 4.732 4.320 -0.008 0.000 0.296 94 A C -1.926 175.556 177.584 -0.170 0.000 1.062 94 A CA -0.713 51.194 52.037 -0.217 0.000 0.686 94 A CB 0.624 19.526 19.000 -0.163 0.000 1.282 94 A HN 0.654 nan 8.150 nan 0.000 0.404 95 Y N 1.047 121.249 120.300 -0.163 0.000 2.359 95 Y HA 0.300 4.848 4.550 -0.003 0.000 0.330 95 Y C 1.368 177.207 175.900 -0.102 0.000 1.143 95 Y CA -0.238 57.781 58.100 -0.134 0.000 1.318 95 Y CB 1.337 39.632 38.460 -0.274 0.000 1.234 95 Y HN 0.355 nan 8.280 nan 0.000 0.522 96 V N 0.728 120.721 119.914 0.131 0.000 3.263 96 V HA -0.077 4.038 4.120 -0.008 0.000 0.248 96 V C 0.638 176.760 176.094 0.048 0.000 1.145 96 V CA 0.677 63.005 62.300 0.047 0.000 1.107 96 V CB 0.427 32.266 31.823 0.026 0.000 0.797 96 V HN 0.621 nan 8.190 nan 0.000 0.467 97 S N 1.505 117.251 115.700 0.077 0.000 3.919 97 S HA 0.309 4.774 4.470 -0.008 0.000 0.245 97 S C 1.190 175.807 174.600 0.028 0.000 1.344 97 S CA -0.061 58.176 58.200 0.062 0.000 0.896 97 S CB -0.024 63.245 63.200 0.115 0.000 1.557 97 S HN 0.320 nan 8.310 nan 0.000 0.468 98 L N 0.759 121.992 121.223 0.016 0.000 2.156 98 L HA -0.082 4.253 4.340 -0.008 0.000 0.208 98 L C 1.831 178.654 176.870 -0.078 0.000 1.095 98 L CA 0.886 55.740 54.840 0.023 0.000 0.770 98 L CB -0.379 41.704 42.059 0.041 0.000 0.914 98 L HN 0.304 nan 8.230 nan 0.000 0.439 99 D N 0.324 120.674 120.400 -0.084 0.000 2.106 99 D HA -0.224 4.412 4.640 -0.008 0.000 0.191 99 D C 1.852 178.066 176.300 -0.143 0.000 0.997 99 D CA 1.450 55.374 54.000 -0.127 0.000 0.834 99 D CB -0.126 40.627 40.800 -0.078 0.000 0.956 99 D HN 0.253 nan 8.370 nan 0.000 0.448 100 D N -0.952 119.408 120.400 -0.067 0.000 2.144 100 D HA -0.161 4.474 4.640 -0.008 0.000 0.199 100 D C 1.894 178.086 176.300 -0.180 0.000 0.984 100 D CA 0.638 54.630 54.000 -0.013 0.000 0.834 100 D CB -0.160 40.749 40.800 0.182 0.000 0.955 100 D HN 0.254 nan 8.370 nan 0.000 0.465 101 Y N 2.306 122.238 120.300 -0.613 0.000 2.163 101 Y HA -0.120 4.423 4.550 -0.011 0.000 0.288 101 Y C 2.326 177.904 175.900 -0.537 0.000 1.136 101 Y CA 1.334 58.831 58.100 -1.005 0.000 1.147 101 Y CB -0.213 37.723 38.460 -0.874 0.000 0.987 101 Y HN -0.199 nan 8.280 nan 0.000 0.509 102 R N -0.929 119.179 120.500 -0.654 0.000 2.091 102 R HA -0.153 4.182 4.340 -0.008 0.000 0.238 102 R C 2.106 177.975 176.300 -0.719 0.000 1.136 102 R CA 1.999 57.413 56.100 -1.142 0.000 0.959 102 R CB -0.722 28.952 30.300 -1.043 0.000 0.856 102 R HN 0.304 nan 8.270 nan 0.000 0.437 103 T N 0.681 114.989 114.554 -0.410 0.000 2.833 103 T HA -0.097 4.248 4.350 -0.008 0.000 0.269 103 T C 1.785 176.394 174.700 -0.153 0.000 1.054 103 T CA 1.300 63.260 62.100 -0.233 0.000 1.135 103 T CB -0.108 68.679 68.868 -0.136 0.000 0.869 103 T HN 0.364 nan 8.240 nan 0.000 0.466 104 A N 0.784 123.525 122.820 -0.131 0.000 2.119 104 A HA 0.518 4.833 4.320 -0.008 0.000 0.217 104 A C 1.808 179.387 177.584 -0.009 0.000 1.153 104 A CA 1.199 53.233 52.037 -0.005 0.000 0.692 104 A CB -0.758 18.326 19.000 0.139 0.000 0.799 104 A HN 0.976 nan 8.150 nan 0.000 0.458 105 A N -2.640 120.132 122.820 -0.080 0.000 2.872 105 A HA 0.071 4.386 4.320 -0.008 0.000 0.273 105 A C 0.688 178.356 177.584 0.140 0.000 1.442 105 A CA 1.193 53.258 52.037 0.046 0.000 0.801 105 A CB -1.975 17.035 19.000 0.017 0.000 1.031 105 A HN 2.140 nan 8.150 nan 0.000 0.582 106 A N 0.010 122.910 122.820 0.133 0.000 3.266 106 A HA 0.642 4.957 4.320 -0.008 0.000 0.310 106 A C -1.882 175.779 177.584 0.127 0.000 1.066 106 A CA -0.443 51.669 52.037 0.124 0.000 0.839 106 A CB 0.551 19.634 19.000 0.139 0.000 1.192 106 A HN 0.548 nan 8.150 nan 0.000 0.496 107 P HA 0.239 nan 4.420 nan 0.000 0.275 107 P C -0.529 176.862 177.300 0.152 0.000 1.227 107 P CA 0.094 63.179 63.100 -0.025 0.000 0.781 107 P CB 0.937 32.363 31.700 -0.457 0.000 0.906 108 E N 1.956 122.374 120.200 0.363 0.000 1.924 108 E HA 0.065 4.410 4.350 -0.008 0.000 0.261 108 E C 0.639 177.385 176.600 0.242 0.000 1.088 108 E CA -0.066 56.527 56.400 0.322 0.000 0.909 108 E CB 0.349 30.310 29.700 0.435 0.000 1.112 108 E HN 0.444 nan 8.360 nan 0.000 0.425 109 Q N 0.526 120.380 119.800 0.090 0.000 2.402 109 Q HA 0.060 4.395 4.340 -0.008 0.000 0.206 109 Q C 0.095 176.038 176.000 -0.094 0.000 0.919 109 Q CA 0.673 56.470 55.803 -0.011 0.000 0.923 109 Q CB 0.820 29.533 28.738 -0.041 0.000 1.048 109 Q HN 0.168 nan 8.270 nan 0.000 0.515 110 T N 0.203 114.726 114.554 -0.052 0.000 2.991 110 T HA 0.636 4.981 4.350 -0.008 0.000 0.303 110 T C -0.415 174.263 174.700 -0.037 0.000 1.015 110 T CA -0.173 61.888 62.100 -0.065 0.000 1.007 110 T CB 1.834 70.682 68.868 -0.034 0.000 1.034 110 T HN 0.384 nan 8.240 nan 0.000 0.446 111 G N 1.425 110.190 108.800 -0.058 0.000 2.345 111 G HA2 0.359 4.314 3.960 -0.008 0.000 0.285 111 G HA3 0.359 4.314 3.960 -0.008 0.000 0.285 111 G C -1.236 173.648 174.900 -0.027 0.000 1.297 111 G CA -0.795 44.294 45.100 -0.019 0.000 0.875 111 G HN 0.619 nan 8.290 nan 0.000 0.506 112 T N 1.285 115.844 114.554 0.007 0.000 2.738 112 T HA 0.426 4.771 4.350 -0.008 0.000 0.298 112 T C 1.793 176.517 174.700 0.041 0.000 0.962 112 T CA 0.342 62.454 62.100 0.021 0.000 0.972 112 T CB 1.269 70.154 68.868 0.028 0.000 0.928 112 T HN 1.539 nan 8.240 nan 0.000 0.474 113 V N 1.370 121.317 119.914 0.054 0.000 2.591 113 V HA 0.544 4.660 4.120 -0.008 0.000 0.249 113 V C 0.728 176.889 176.094 0.112 0.000 1.053 113 V CA 0.998 63.363 62.300 0.108 0.000 1.068 113 V CB -0.753 31.166 31.823 0.159 0.000 0.689 113 V HN 0.925 nan 8.190 nan 0.000 0.462 114 A N -1.158 121.721 122.820 0.097 0.000 2.601 114 A HA 0.770 5.085 4.320 -0.008 0.000 0.291 114 A C -1.285 176.313 177.584 0.023 0.000 1.075 114 A CA -0.212 51.841 52.037 0.027 0.000 0.671 114 A CB 1.849 20.829 19.000 -0.033 0.000 1.277 114 A HN 0.529 nan 8.150 nan 0.000 0.417 115 V N 0.687 120.584 119.914 -0.029 0.000 2.638 115 V HA 0.608 4.723 4.120 -0.008 0.000 0.306 115 V C -0.770 175.283 176.094 -0.069 0.000 1.052 115 V CA -0.550 61.737 62.300 -0.023 0.000 0.885 115 V CB 1.737 33.548 31.823 -0.019 0.000 0.999 115 V HN 0.812 nan 8.190 nan 0.000 0.424 116 V N 4.754 124.611 119.914 -0.095 0.000 2.448 116 V HA 0.479 4.595 4.120 -0.008 0.000 0.295 116 V C -0.122 175.766 176.094 -0.344 0.000 1.025 116 V CA -0.980 61.156 62.300 -0.275 0.000 0.859 116 V CB 1.827 33.397 31.823 -0.422 0.000 0.988 116 V HN 0.802 nan 8.190 nan 0.000 0.431 117 K N 4.356 124.534 120.400 -0.370 0.000 2.183 117 K HA 0.650 4.965 4.320 -0.008 0.000 0.274 117 K C -1.377 174.937 176.600 -0.478 0.000 1.009 117 K CA -0.208 55.919 56.287 -0.267 0.000 0.888 117 K CB 1.475 33.900 32.500 -0.125 0.000 1.078 117 K HN 0.470 nan 8.250 nan 0.000 0.459 118 F N 1.831 121.687 119.950 -0.157 0.000 2.493 118 F HA 0.290 4.812 4.527 -0.007 0.000 0.329 118 F C 0.395 176.123 175.800 -0.119 0.000 1.126 118 F CA -0.884 56.998 58.000 -0.196 0.000 0.937 118 F CB 1.735 40.606 39.000 -0.215 0.000 1.146 118 F HN 0.245 nan 8.300 nan 0.000 0.442 119 K N 2.953 123.394 120.400 0.069 0.000 2.322 119 K HA 0.435 4.750 4.320 -0.008 0.000 0.283 119 K C -0.939 175.691 176.600 0.051 0.000 1.042 119 K CA -0.330 55.983 56.287 0.044 0.000 0.958 119 K CB 0.964 33.476 32.500 0.020 0.000 0.984 119 K HN 0.470 nan 8.250 nan 0.000 0.473 120 V N 7.329 127.261 119.914 0.030 0.000 2.385 120 V HA 0.071 4.187 4.120 -0.008 0.000 0.269 120 V C 1.137 177.239 176.094 0.014 0.000 1.043 120 V CA -0.191 62.118 62.300 0.014 0.000 0.906 120 V CB 0.945 32.770 31.823 0.003 0.000 0.995 120 V HN 0.815 nan 8.190 nan 0.000 0.467 121 L N 3.443 124.676 121.223 0.016 0.000 2.298 121 L HA 0.273 4.609 4.340 -0.008 0.000 0.209 121 L C 0.866 177.742 176.870 0.010 0.000 1.084 121 L CA 0.838 55.688 54.840 0.017 0.000 0.816 121 L CB -0.043 42.033 42.059 0.027 0.000 0.967 121 L HN 0.500 nan 8.230 nan 0.000 0.460 122 K N 0.370 120.772 120.400 0.004 0.000 2.464 122 K HA 0.270 4.585 4.320 -0.008 0.000 0.253 122 K C -0.922 175.674 176.600 -0.007 0.000 0.933 122 K CA -0.519 55.768 56.287 -0.001 0.000 0.801 122 K CB 2.708 35.208 32.500 -0.001 0.000 1.271 122 K HN -0.150 nan 8.250 nan 0.000 0.430 123 E N 2.761 122.957 120.200 -0.007 0.000 1.941 123 E HA 0.071 4.416 4.350 -0.008 0.000 0.275 123 E C -1.223 175.369 176.600 -0.012 0.000 1.113 123 E CA 0.156 56.550 56.400 -0.010 0.000 0.878 123 E CB 0.613 30.308 29.700 -0.008 0.000 1.070 123 E HN 0.429 nan 8.360 nan 0.000 0.399 124 E N 2.078 122.267 120.200 -0.017 0.000 2.375 124 E HA 0.188 4.533 4.350 -0.008 0.000 0.280 124 E C -1.303 175.281 176.600 -0.027 0.000 0.972 124 E CA -0.665 55.723 56.400 -0.019 0.000 0.782 124 E CB 1.621 31.310 29.700 -0.018 0.000 1.229 124 E HN 0.251 nan 8.360 nan 0.000 0.439 125 T N 1.633 116.172 114.554 -0.026 0.000 2.902 125 T HA 0.283 4.628 4.350 -0.008 0.000 0.301 125 T C -0.387 174.289 174.700 -0.040 0.000 1.012 125 T CA 0.390 62.470 62.100 -0.032 0.000 1.151 125 T CB 0.706 69.558 68.868 -0.027 0.000 0.946 125 T HN 0.260 nan 8.240 nan 0.000 0.542 126 S N 1.128 116.795 115.700 -0.054 0.000 2.550 126 S HA 0.694 5.160 4.470 -0.008 0.000 0.270 126 S C -0.923 173.627 174.600 -0.084 0.000 1.145 126 S CA -0.841 57.319 58.200 -0.067 0.000 0.852 126 S CB 1.430 64.585 63.200 -0.076 0.000 1.119 126 S HN 0.870 nan 8.310 nan 0.000 0.465 127 S N 2.077 117.725 115.700 -0.087 0.000 2.599 127 S HA 0.858 5.324 4.470 -0.008 0.000 0.294 127 S C -1.118 173.410 174.600 -0.119 0.000 1.094 127 S CA -0.735 57.407 58.200 -0.095 0.000 0.931 127 S CB 1.165 64.324 63.200 -0.068 0.000 1.093 127 S HN 0.612 nan 8.310 nan 0.000 0.488 128 I N 2.007 122.496 120.570 -0.135 0.000 2.499 128 I HA 0.576 4.741 4.170 -0.008 0.000 0.288 128 I C -0.473 175.547 176.117 -0.162 0.000 1.048 128 I CA -0.324 60.889 61.300 -0.146 0.000 1.062 128 I CB 2.296 40.173 38.000 -0.206 0.000 1.238 128 I HN 0.942 nan 8.210 nan 0.000 0.426 129 S N 4.126 119.731 115.700 -0.159 0.000 2.607 129 S HA 0.684 5.149 4.470 -0.008 0.000 0.273 129 S C -0.849 173.622 174.600 -0.216 0.000 1.148 129 S CA -0.928 57.153 58.200 -0.198 0.000 0.833 129 S CB 1.377 64.538 63.200 -0.066 0.000 1.130 129 S HN 0.286 nan 8.310 nan 0.000 0.470 130 F N 1.093 121.071 119.950 0.047 0.000 2.382 130 F HA 0.633 5.155 4.527 -0.008 0.000 0.331 130 F C 0.928 176.741 175.800 0.023 0.000 1.121 130 F CA -0.149 57.874 58.000 0.040 0.000 1.183 130 F CB 0.877 39.896 39.000 0.032 0.000 1.207 130 F HN 0.742 nan 8.300 nan 0.000 0.555 131 E N 1.415 121.742 120.200 0.212 0.000 2.321 131 E HA 0.156 4.501 4.350 -0.008 0.000 0.278 131 E C -1.648 175.000 176.600 0.081 0.000 0.902 131 E CA -0.930 55.535 56.400 0.109 0.000 0.758 131 E CB 1.405 31.147 29.700 0.070 0.000 1.213 131 E HN 0.481 nan 8.360 nan 0.000 0.426 132 D N 1.681 122.112 120.400 0.050 0.000 2.423 132 D HA 0.126 4.761 4.640 -0.008 0.000 0.238 132 D C -0.357 175.959 176.300 0.026 0.000 1.142 132 D CA 0.808 54.825 54.000 0.029 0.000 0.884 132 D CB 1.533 42.342 40.800 0.016 0.000 1.199 132 D HN 0.315 nan 8.370 nan 0.000 0.438 133 T N -0.440 114.126 114.554 0.021 0.000 2.956 133 T HA 0.187 4.533 4.350 -0.008 0.000 0.312 133 T C 1.157 175.866 174.700 0.016 0.000 1.151 133 T CA -0.605 61.507 62.100 0.020 0.000 1.024 133 T CB 1.403 70.287 68.868 0.028 0.000 1.140 133 T HN 0.197 nan 8.240 nan 0.000 0.473 134 T N 2.540 117.103 114.554 0.015 0.000 2.685 134 T HA -0.159 4.187 4.350 -0.008 0.000 0.268 134 T C 2.117 176.827 174.700 0.016 0.000 1.034 134 T CA 2.473 64.581 62.100 0.014 0.000 1.149 134 T CB -0.493 68.383 68.868 0.013 0.000 0.860 134 T HN 0.841 nan 8.240 nan 0.000 0.449 135 S N 0.501 116.213 115.700 0.020 0.000 2.447 135 S HA 0.005 4.470 4.470 -0.008 0.000 0.233 135 S C 0.929 175.543 174.600 0.024 0.000 1.006 135 S CA 0.249 58.463 58.200 0.023 0.000 0.957 135 S CB -0.170 63.047 63.200 0.028 0.000 0.773 135 S HN 0.299 nan 8.310 nan 0.000 0.507 136 V N 3.361 123.287 119.914 0.020 0.000 2.266 136 V HA 0.305 4.420 4.120 -0.008 0.000 0.266 136 V C -1.703 174.398 176.094 0.011 0.000 1.036 136 V CA -1.491 60.820 62.300 0.017 0.000 0.828 136 V CB 0.914 32.741 31.823 0.007 0.000 1.081 136 V HN 0.191 nan 8.190 nan 0.000 0.449 137 P HA -0.019 nan 4.420 nan 0.000 0.222 137 P C 0.800 178.103 177.300 0.005 0.000 1.153 137 P CA 0.865 63.972 63.100 0.011 0.000 0.798 137 P CB 0.368 32.077 31.700 0.014 0.000 0.796 138 N N 0.019 118.723 118.700 0.006 0.000 2.370 138 N HA 0.142 4.877 4.740 -0.008 0.000 0.198 138 N C 0.582 176.079 175.510 -0.023 0.000 1.156 138 N CA 0.025 53.074 53.050 -0.002 0.000 0.839 138 N CB -0.218 38.276 38.487 0.011 0.000 0.989 138 N HN 0.147 nan 8.380 nan 0.000 0.468 139 A N 0.431 123.236 122.820 -0.026 0.000 2.386 139 A HA 0.429 4.744 4.320 -0.008 0.000 0.248 139 A C 0.260 177.820 177.584 -0.039 0.000 1.082 139 A CA -0.192 51.820 52.037 -0.042 0.000 0.789 139 A CB 0.327 19.304 19.000 -0.038 0.000 1.025 139 A HN 0.224 nan 8.150 nan 0.000 0.490 140 I N 1.733 122.277 120.570 -0.044 0.000 2.371 140 I HA 0.192 4.357 4.170 -0.008 0.000 0.282 140 I C -0.522 175.568 176.117 -0.044 0.000 1.031 140 I CA -0.225 61.037 61.300 -0.064 0.000 1.180 140 I CB 0.726 38.650 38.000 -0.128 0.000 1.336 140 I HN 0.675 nan 8.210 nan 0.000 0.467 141 D N 5.611 125.999 120.400 -0.021 0.000 2.686 141 D HA -0.204 4.431 4.640 -0.008 0.000 0.235 141 D C 1.173 177.508 176.300 0.058 0.000 1.160 141 D CA 1.551 55.567 54.000 0.027 0.000 0.645 141 D CB -0.808 40.020 40.800 0.047 0.000 1.039 141 D HN 1.122 nan 8.370 nan 0.000 0.423 142 G N -0.804 108.008 108.800 0.020 0.000 2.159 142 G HA2 -0.290 3.665 3.960 -0.008 0.000 0.256 142 G HA3 -0.290 3.665 3.960 -0.008 0.000 0.256 142 G C 0.423 175.252 174.900 -0.118 0.000 0.977 142 G CA 1.004 46.114 45.100 0.015 0.000 0.652 142 G HN 1.074 nan 8.290 nan 0.000 0.531 143 T N -2.106 112.345 114.554 -0.172 0.000 2.823 143 T HA 0.720 5.065 4.350 -0.008 0.000 0.279 143 T C -0.528 174.072 174.700 -0.166 0.000 0.998 143 T CA -0.511 61.428 62.100 -0.269 0.000 0.994 143 T CB 2.853 71.535 68.868 -0.310 0.000 0.960 143 T HN 0.870 nan 8.240 nan 0.000 0.448 144 V N 4.581 124.349 119.914 -0.244 0.000 2.443 144 V HA 0.479 4.594 4.120 -0.008 0.000 0.293 144 V C -0.362 175.432 176.094 -0.499 0.000 1.021 144 V CA -0.837 61.255 62.300 -0.347 0.000 0.848 144 V CB 1.272 32.873 31.823 -0.370 0.000 0.998 144 V HN 0.869 nan 8.190 nan 0.000 0.424 145 L N 4.849 125.780 121.223 -0.487 0.000 2.334 145 L HA 0.697 5.033 4.340 -0.008 0.000 0.276 145 L C -0.997 175.555 176.870 -0.529 0.000 1.014 145 L CA -0.375 54.232 54.840 -0.388 0.000 0.815 145 L CB 1.878 43.770 42.059 -0.278 0.000 1.268 145 L HN 0.442 nan 8.230 nan 0.000 0.428 146 F N 0.076 120.004 119.950 -0.037 0.000 2.522 146 F HA 0.349 4.873 4.527 -0.006 0.000 0.324 146 F C 0.236 176.002 175.800 -0.057 0.000 1.077 146 F CA -0.918 57.050 58.000 -0.053 0.000 0.944 146 F CB 1.719 40.665 39.000 -0.091 0.000 1.175 146 F HN 0.510 nan 8.300 nan 0.000 0.468 147 D N 0.180 120.706 120.400 0.210 0.000 2.466 147 D HA 0.067 4.702 4.640 -0.008 0.000 0.262 147 D C 0.420 176.881 176.300 0.268 0.000 1.177 147 D CA -0.768 53.319 54.000 0.145 0.000 1.035 147 D CB 0.392 41.242 40.800 0.083 0.000 1.105 147 D HN 0.575 nan 8.370 nan 0.000 0.551 148 W N -0.220 121.138 121.300 0.096 0.000 3.292 148 W HA 0.268 4.926 4.660 -0.004 0.000 0.263 148 W C 0.015 176.560 176.519 0.043 0.000 1.318 148 W CA -0.627 56.780 57.345 0.102 0.000 1.663 148 W CB -1.514 27.961 29.460 0.025 0.000 1.114 148 W HN 0.138 nan 8.180 nan 0.000 0.706 149 N N 0.661 119.600 118.700 0.399 0.000 2.353 149 N HA 0.119 4.855 4.740 -0.008 0.000 0.185 149 N C 1.699 177.281 175.510 0.120 0.000 1.098 149 N CA 1.282 54.443 53.050 0.185 0.000 0.872 149 N CB 0.124 38.719 38.487 0.180 0.000 0.970 149 N HN 0.362 nan 8.380 nan 0.000 0.467 150 G N 0.930 109.812 108.800 0.137 0.000 2.157 150 G HA2 -0.196 3.759 3.960 -0.008 0.000 0.239 150 G HA3 -0.196 3.759 3.960 -0.008 0.000 0.239 150 G C -0.605 174.371 174.900 0.126 0.000 0.982 150 G CA -0.181 44.951 45.100 0.054 0.000 0.650 150 G HN 0.244 nan 8.290 nan 0.000 0.527 151 D N 0.286 120.802 120.400 0.194 0.000 2.225 151 D HA 0.385 5.020 4.640 -0.008 0.000 0.249 151 D C 0.867 177.339 176.300 0.285 0.000 1.052 151 D CA -0.461 53.666 54.000 0.211 0.000 0.909 151 D CB 0.851 41.735 40.800 0.141 0.000 1.186 151 D HN 0.201 nan 8.370 nan 0.000 0.431 152 R N 1.210 121.856 120.500 0.243 0.000 2.570 152 R HA 0.157 4.493 4.340 -0.008 0.000 0.277 152 R C 0.074 176.399 176.300 0.042 0.000 1.039 152 R CA -0.072 56.066 56.100 0.063 0.000 1.065 152 R CB 0.436 30.752 30.300 0.025 0.000 0.964 152 R HN 0.364 nan 8.270 nan 0.000 0.428 153 I N 3.778 124.349 120.570 0.002 0.000 2.363 153 I HA -0.030 4.135 4.170 -0.008 0.000 0.292 153 I C 1.415 177.602 176.117 0.117 0.000 1.075 153 I CA 0.401 61.743 61.300 0.069 0.000 1.333 153 I CB 1.134 39.170 38.000 0.060 0.000 1.415 153 I HN 0.581 nan 8.210 nan 0.000 0.502 154 Q N 3.371 123.218 119.800 0.077 0.000 2.349 154 Q HA 0.092 4.427 4.340 -0.008 0.000 0.209 154 Q C 0.127 176.123 176.000 -0.006 0.000 0.920 154 Q CA 0.399 56.222 55.803 0.033 0.000 0.901 154 Q CB 0.656 29.407 28.738 0.020 0.000 1.021 154 Q HN 0.845 nan 8.270 nan 0.000 0.519 155 S N -3.069 112.635 115.700 0.007 0.000 2.570 155 S HA 0.654 5.119 4.470 -0.008 0.000 0.270 155 S C 0.204 174.804 174.600 -0.000 0.000 1.149 155 S CA -0.233 57.941 58.200 -0.044 0.000 0.837 155 S CB 1.831 65.006 63.200 -0.043 0.000 1.124 155 S HN 0.294 nan 8.310 nan 0.000 0.465 156 G N 0.048 108.820 108.800 -0.047 0.000 2.168 156 G HA2 -0.077 3.878 3.960 -0.008 0.000 0.197 156 G HA3 -0.077 3.878 3.960 -0.008 0.000 0.197 156 G C -0.431 174.511 174.900 0.069 0.000 0.997 156 G CA 0.148 45.253 45.100 0.007 0.000 0.658 156 G HN 1.894 nan 8.290 nan 0.000 0.513 157 Y N 0.436 120.715 120.300 -0.036 0.000 2.446 157 Y HA 0.843 5.389 4.550 -0.007 0.000 0.345 157 Y C 0.028 175.907 175.900 -0.035 0.000 0.984 157 Y CA -1.179 56.896 58.100 -0.041 0.000 1.058 157 Y CB 1.449 39.876 38.460 -0.056 0.000 1.220 157 Y HN 0.077 nan 8.280 nan 0.000 0.455 158 S N 2.149 117.894 115.700 0.074 0.000 2.562 158 S HA 0.505 4.970 4.470 -0.008 0.000 0.275 158 S C -0.699 173.972 174.600 0.119 0.000 1.281 158 S CA -0.812 57.400 58.200 0.021 0.000 1.045 158 S CB 1.306 64.526 63.200 0.034 0.000 0.962 158 S HN 0.556 nan 8.310 nan 0.000 0.503 159 V N 4.580 124.536 119.914 0.070 0.000 2.318 159 V HA 0.333 4.448 4.120 -0.008 0.000 0.271 159 V C -0.228 175.940 176.094 0.124 0.000 1.030 159 V CA -0.387 62.002 62.300 0.147 0.000 0.844 159 V CB 0.336 32.242 31.823 0.139 0.000 1.015 159 V HN 0.731 nan 8.190 nan 0.000 0.460 160 I N 6.841 127.491 120.570 0.134 0.000 2.301 160 I HA 0.504 4.669 4.170 -0.008 0.000 0.292 160 I C 0.207 176.375 176.117 0.086 0.000 1.046 160 I CA 0.143 61.496 61.300 0.088 0.000 1.282 160 I CB 0.494 38.534 38.000 0.066 0.000 1.409 160 I HN 0.824 nan 8.210 nan 0.000 0.484 161 Q N 6.920 126.753 119.800 0.055 0.000 2.756 161 Q HA 0.592 4.927 4.340 -0.008 0.000 0.295 161 Q C -2.985 173.018 176.000 0.004 0.000 0.903 161 Q CA -1.501 54.311 55.803 0.016 0.000 0.768 161 Q CB 1.352 30.102 28.738 0.021 0.000 1.472 161 Q HN 0.269 nan 8.270 nan 0.000 0.416 162 P HA 0.517 nan 4.420 nan 0.000 0.278 162 P C -1.248 176.022 177.300 -0.051 0.000 1.258 162 P CA -0.482 62.589 63.100 -0.048 0.000 0.811 162 P CB 0.940 32.611 31.700 -0.048 0.000 1.063 163 A N 0.933 123.708 122.820 -0.076 0.000 2.309 163 A HA 0.562 4.877 4.320 -0.008 0.000 0.298 163 A C -0.410 177.129 177.584 -0.075 0.000 1.165 163 A CA -0.502 51.495 52.037 -0.067 0.000 0.821 163 A CB 0.405 19.360 19.000 -0.075 0.000 1.102 163 A HN 0.331 nan 8.150 nan 0.000 0.500 164 V N 3.500 123.379 119.914 -0.059 0.000 2.588 164 V HA 0.446 4.561 4.120 -0.008 0.000 0.304 164 V C -0.539 175.522 176.094 -0.056 0.000 1.042 164 V CA -0.432 61.833 62.300 -0.060 0.000 0.877 164 V CB 1.505 33.302 31.823 -0.044 0.000 0.996 164 V HN 0.856 nan 8.190 nan 0.000 0.425 165 I N 4.089 124.619 120.570 -0.066 0.000 2.460 165 I HA 0.573 4.738 4.170 -0.008 0.000 0.298 165 I C 0.560 176.650 176.117 -0.044 0.000 0.989 165 I CA 0.426 61.693 61.300 -0.056 0.000 1.173 165 I CB 1.271 39.227 38.000 -0.074 0.000 1.338 165 I HN 0.743 nan 8.210 nan 0.000 0.456 166 N N 4.455 123.135 118.700 -0.033 0.000 2.735 166 N HA -0.222 4.513 4.740 -0.008 0.000 0.248 166 N C 0.780 176.275 175.510 -0.024 0.000 1.083 166 N CA 0.965 54.000 53.050 -0.026 0.000 0.703 166 N CB -1.294 37.178 38.487 -0.026 0.000 1.005 166 N HN 0.655 nan 8.380 nan 0.000 0.550 167 L N 1.564 122.773 121.223 -0.024 0.000 2.081 167 L HA -0.180 4.156 4.340 -0.008 0.000 0.212 167 L C 2.205 179.065 176.870 -0.017 0.000 1.080 167 L CA 2.514 57.341 54.840 -0.021 0.000 0.754 167 L CB -0.286 41.761 42.059 -0.020 0.000 0.893 167 L HN 0.359 nan 8.230 nan 0.000 0.433 168 D N -0.776 119.615 120.400 -0.015 0.000 2.265 168 D HA -0.281 4.354 4.640 -0.008 0.000 0.208 168 D C 1.569 177.862 176.300 -0.012 0.000 0.977 168 D CA 1.492 55.485 54.000 -0.012 0.000 0.871 168 D CB -0.385 40.409 40.800 -0.010 0.000 0.925 168 D HN 0.510 nan 8.370 nan 0.000 0.485 169 M N 0.033 119.625 119.600 -0.014 0.000 2.493 169 M HA 0.254 4.729 4.480 -0.008 0.000 0.244 169 M C 1.881 178.173 176.300 -0.014 0.000 1.182 169 M CA -0.271 55.021 55.300 -0.013 0.000 0.981 169 M CB 0.588 33.180 32.600 -0.014 0.000 1.551 169 M HN -0.071 nan 8.290 nan 0.000 0.476 170 I N 1.237 121.799 120.570 -0.014 0.000 2.286 170 I HA -0.311 3.854 4.170 -0.008 0.000 0.248 170 I C 2.481 178.590 176.117 -0.013 0.000 1.115 170 I CA 1.605 62.896 61.300 -0.015 0.000 1.392 170 I CB 0.001 37.992 38.000 -0.016 0.000 1.065 170 I HN 0.347 nan 8.210 nan 0.000 0.418 171 K N 1.207 121.600 120.400 -0.011 0.000 2.032 171 K HA -0.223 4.093 4.320 -0.008 0.000 0.209 171 K C 2.080 178.674 176.600 -0.010 0.000 1.048 171 K CA 1.616 57.897 56.287 -0.010 0.000 0.927 171 K CB -0.299 32.196 32.500 -0.008 0.000 0.712 171 K HN 0.395 nan 8.250 nan 0.000 0.441 172 A N 1.175 123.989 122.820 -0.010 0.000 1.948 172 A HA -0.091 4.224 4.320 -0.008 0.000 0.220 172 A C 1.297 178.875 177.584 -0.010 0.000 1.177 172 A CA 1.652 53.684 52.037 -0.009 0.000 0.636 172 A CB -0.541 18.453 19.000 -0.009 0.000 0.815 172 A HN 0.446 nan 8.150 nan 0.000 0.449 173 S N 0.000 115.693 115.700 -0.012 0.000 2.498 173 S HA 0.000 4.465 4.470 -0.008 0.000 0.327 173 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 173 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 173 S HN 0.000 nan 8.310 nan 0.000 0.517