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 1ode_1_C DATA FIRST_RESID 1 DATA SEQUENCE MVRGIRGAIT VEEDTPEAIH QATRELLLKM LEANGIQSYE ELAAVIFTVT DATA SEQUENCE EDLTSAFPAE AARQIGMHRV PLLSAREVPV PGSLPRVIRV LALWNTDTPQ DATA SEQUENCE DRVRHVYLRE AVRLRP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.233 176.300 -0.112 0.000 1.140 1 M CA 0.000 55.244 55.300 -0.093 0.000 0.988 1 M CB 0.000 32.535 32.600 -0.108 0.000 1.302 2 V N 2.885 122.756 119.914 -0.073 0.000 2.495 2 V HA 0.729 4.849 4.120 -0.000 0.000 0.298 2 V C -0.438 175.640 176.094 -0.027 0.000 1.031 2 V CA -0.778 61.492 62.300 -0.049 0.000 0.871 2 V CB 2.223 34.041 31.823 -0.008 0.000 0.988 2 V HN 0.698 nan 8.190 nan 0.000 0.432 3 R N 2.667 123.169 120.500 0.003 0.000 2.621 3 R HA 0.596 4.936 4.340 -0.000 0.000 0.292 3 R C 0.089 176.495 176.300 0.176 0.000 0.969 3 R CA -0.559 55.585 56.100 0.072 0.000 0.887 3 R CB 1.943 32.272 30.300 0.049 0.000 1.180 3 R HN 0.860 nan 8.270 nan 0.000 0.450 4 G N 2.189 111.083 108.800 0.156 0.000 2.444 4 G HA2 0.557 4.517 3.960 -0.000 0.000 0.268 4 G HA3 0.557 4.517 3.960 -0.000 0.000 0.268 4 G C -0.215 174.838 174.900 0.254 0.000 1.203 4 G CA -0.500 44.694 45.100 0.158 0.000 0.835 4 G HN 0.445 nan 8.290 nan 0.000 0.543 5 I N 1.647 122.330 120.570 0.189 0.000 2.436 5 I HA 0.404 4.574 4.170 -0.000 0.000 0.289 5 I C -0.231 175.980 176.117 0.156 0.000 1.010 5 I CA -0.990 60.437 61.300 0.211 0.000 1.098 5 I CB 2.026 40.029 38.000 0.004 0.000 1.266 5 I HN 0.184 nan 8.210 nan 0.000 0.434 6 R N 3.375 124.071 120.500 0.328 0.000 2.540 6 R HA 0.825 5.165 4.340 -0.000 0.000 0.287 6 R C -0.218 175.986 176.300 -0.160 0.000 0.980 6 R CA -0.753 55.349 56.100 0.003 0.000 0.966 6 R CB 2.044 32.278 30.300 -0.110 0.000 1.106 6 R HN 0.898 nan 8.270 nan 0.000 0.480 7 G N -0.586 108.071 108.800 -0.238 0.000 2.718 7 G HA2 0.710 4.670 3.960 -0.000 0.000 0.295 7 G HA3 0.710 4.670 3.960 -0.000 0.000 0.295 7 G C -1.784 172.987 174.900 -0.215 0.000 1.421 7 G CA -0.264 44.643 45.100 -0.321 0.000 0.902 7 G HN 0.638 nan 8.290 nan 0.000 0.501 8 A N 0.377 123.091 122.820 -0.177 0.000 2.566 8 A HA 0.847 5.167 4.320 -0.000 0.000 0.297 8 A C -1.479 176.137 177.584 0.053 0.000 1.059 8 A CA -0.498 51.553 52.037 0.022 0.000 0.691 8 A CB 1.490 20.606 19.000 0.193 0.000 1.282 8 A HN 1.601 nan 8.150 nan 0.000 0.401 9 I N 1.061 121.673 120.570 0.068 0.000 2.908 9 I HA 0.659 4.828 4.170 -0.000 0.000 0.300 9 I C -0.446 175.709 176.117 0.064 0.000 1.385 9 I CA -0.239 61.099 61.300 0.064 0.000 1.004 9 I CB 2.568 40.597 38.000 0.048 0.000 1.309 9 I HN 0.956 nan 8.210 nan 0.000 0.449 10 T N 3.648 118.235 114.554 0.055 0.000 2.940 10 T HA 0.810 5.160 4.350 -0.000 0.000 0.288 10 T C -0.356 174.366 174.700 0.036 0.000 1.033 10 T CA -0.542 61.585 62.100 0.046 0.000 1.033 10 T CB 1.789 70.682 68.868 0.041 0.000 1.079 10 T HN 0.617 nan 8.240 nan 0.000 0.496 11 V N -0.974 118.958 119.914 0.030 0.000 3.164 11 V HA 0.723 4.842 4.120 -0.000 0.000 0.313 11 V C 0.009 176.112 176.094 0.014 0.000 1.188 11 V CA -1.051 61.262 62.300 0.021 0.000 1.058 11 V CB 1.797 33.631 31.823 0.019 0.000 1.110 11 V HN 1.084 nan 8.190 nan 0.000 0.453 12 E N 0.174 120.379 120.200 0.008 0.000 2.887 12 E HA 0.328 4.678 4.350 -0.000 0.000 0.206 12 E C -0.508 176.090 176.600 -0.003 0.000 0.983 12 E CA 0.022 56.424 56.400 0.004 0.000 1.141 12 E CB 0.316 30.018 29.700 0.004 0.000 1.061 12 E HN 0.936 nan 8.360 nan 0.000 0.468 13 E N -0.253 119.943 120.200 -0.007 0.000 2.748 13 E HA 0.013 4.363 4.350 -0.000 0.000 0.320 13 E C -1.457 175.129 176.600 -0.023 0.000 0.996 13 E CA -0.755 55.636 56.400 -0.015 0.000 0.835 13 E CB 0.112 29.801 29.700 -0.019 0.000 1.265 13 E HN -0.022 nan 8.360 nan 0.000 0.420 14 D N 3.345 123.728 120.400 -0.028 0.000 2.545 14 D HA 0.129 4.769 4.640 -0.000 0.000 0.227 14 D C -0.723 175.542 176.300 -0.058 0.000 1.150 14 D CA 0.543 54.519 54.000 -0.039 0.000 1.046 14 D CB 0.265 41.043 40.800 -0.037 0.000 1.098 14 D HN 0.516 nan 8.370 nan 0.000 0.502 15 T N 0.083 114.595 114.554 -0.070 0.000 2.906 15 T HA 0.464 4.814 4.350 -0.000 0.000 0.295 15 T C -2.056 172.551 174.700 -0.155 0.000 1.061 15 T CA -2.010 60.032 62.100 -0.098 0.000 1.000 15 T CB 2.054 70.874 68.868 -0.082 0.000 1.103 15 T HN -0.211 nan 8.240 nan 0.000 0.486 16 P HA -0.089 nan 4.420 nan 0.000 0.215 16 P C 1.141 178.102 177.300 -0.566 0.000 1.157 16 P CA 1.195 64.029 63.100 -0.443 0.000 0.874 16 P CB 0.125 31.604 31.700 -0.368 0.000 0.790 17 E N -0.446 119.577 120.200 -0.295 0.000 2.051 17 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 17 E C 2.136 178.684 176.600 -0.086 0.000 0.991 17 E CA 1.607 57.905 56.400 -0.170 0.000 0.799 17 E CB -1.305 28.340 29.700 -0.091 0.000 0.748 17 E HN 0.144 nan 8.360 nan 0.000 0.449 18 A N 0.838 123.612 122.820 -0.075 0.000 1.898 18 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 18 A C 2.074 179.659 177.584 0.002 0.000 1.181 18 A CA 1.070 53.091 52.037 -0.027 0.000 0.620 18 A CB -0.433 18.550 19.000 -0.028 0.000 0.819 18 A HN 0.125 nan 8.150 nan 0.000 0.442 19 I N -0.240 120.323 120.570 -0.011 0.000 2.179 19 I HA -0.193 3.977 4.170 -0.000 0.000 0.242 19 I C 2.322 178.540 176.117 0.169 0.000 1.088 19 I CA 1.604 62.941 61.300 0.062 0.000 1.357 19 I CB -1.843 36.192 38.000 0.058 0.000 1.051 19 I HN 0.368 nan 8.210 nan 0.000 0.409 20 H N 0.565 119.619 119.070 -0.025 0.000 2.321 20 H HA -0.139 4.417 4.556 0.000 0.000 0.300 20 H C 2.161 177.484 175.328 -0.008 0.000 1.087 20 H CA 1.338 57.372 56.048 -0.023 0.000 1.319 20 H CB -0.515 29.234 29.762 -0.022 0.000 1.379 20 H HN 0.275 nan 8.280 nan 0.000 0.501 21 Q N 0.884 120.762 119.800 0.131 0.000 2.045 21 Q HA -0.140 4.200 4.340 -0.000 0.000 0.206 21 Q C 2.391 178.425 176.000 0.057 0.000 0.991 21 Q CA 1.817 57.663 55.803 0.072 0.000 0.851 21 Q CB -0.360 28.405 28.738 0.044 0.000 0.911 21 Q HN 0.456 nan 8.270 nan 0.000 0.418 22 A N -0.225 122.629 122.820 0.057 0.000 1.902 22 A HA -0.141 4.178 4.320 -0.000 0.000 0.217 22 A C 2.320 179.939 177.584 0.057 0.000 1.181 22 A CA 2.047 54.114 52.037 0.050 0.000 0.623 22 A CB -0.890 18.139 19.000 0.049 0.000 0.818 22 A HN 0.517 nan 8.150 nan 0.000 0.443 23 T N -0.325 114.270 114.554 0.068 0.000 2.708 23 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 23 T C 2.071 176.809 174.700 0.063 0.000 1.037 23 T CA 1.427 63.575 62.100 0.080 0.000 1.146 23 T CB -0.253 68.644 68.868 0.049 0.000 0.865 23 T HN 0.474 nan 8.240 nan 0.000 0.435 24 R N 0.762 121.286 120.500 0.040 0.000 2.083 24 R HA -0.130 4.210 4.340 -0.000 0.000 0.237 24 R C 2.601 178.919 176.300 0.030 0.000 1.137 24 R CA 1.641 57.758 56.100 0.028 0.000 0.951 24 R CB -0.303 30.013 30.300 0.027 0.000 0.851 24 R HN 0.550 nan 8.270 nan 0.000 0.434 25 E N 0.666 120.884 120.200 0.031 0.000 2.051 25 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 25 E C 1.992 178.600 176.600 0.013 0.000 0.991 25 E CA 1.076 57.489 56.400 0.022 0.000 0.799 25 E CB -0.010 29.704 29.700 0.023 0.000 0.748 25 E HN 0.108 nan 8.360 nan 0.000 0.449 26 L N 0.945 122.179 121.223 0.019 0.000 2.017 26 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 26 L C 2.190 179.050 176.870 -0.017 0.000 1.073 26 L CA 1.552 56.392 54.840 -0.000 0.000 0.745 26 L CB -0.506 41.561 42.059 0.014 0.000 0.894 26 L HN 0.219 nan 8.230 nan 0.000 0.432 27 L N -1.170 120.057 121.223 0.007 0.000 2.012 27 L HA -0.269 4.071 4.340 -0.000 0.000 0.210 27 L C 2.563 179.422 176.870 -0.018 0.000 1.073 27 L CA 1.547 56.381 54.840 -0.011 0.000 0.748 27 L CB -0.675 41.395 42.059 0.020 0.000 0.891 27 L HN 0.310 nan 8.230 nan 0.000 0.431 28 L N -0.238 120.987 121.223 0.003 0.000 2.079 28 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 28 L C 2.662 179.516 176.870 -0.026 0.000 1.081 28 L CA 1.176 56.019 54.840 0.004 0.000 0.752 28 L CB -0.454 41.614 42.059 0.015 0.000 0.896 28 L HN 0.208 nan 8.230 nan 0.000 0.433 29 K N 0.391 120.771 120.400 -0.033 0.000 2.103 29 K HA -0.090 4.230 4.320 -0.000 0.000 0.204 29 K C 2.042 178.593 176.600 -0.082 0.000 1.052 29 K CA 1.387 57.645 56.287 -0.048 0.000 0.945 29 K CB -0.121 32.358 32.500 -0.037 0.000 0.722 29 K HN 0.113 nan 8.250 nan 0.000 0.443 30 M N 0.026 119.566 119.600 -0.100 0.000 2.117 30 M HA -0.130 4.350 4.480 -0.000 0.000 0.262 30 M C 1.879 178.062 176.300 -0.195 0.000 1.065 30 M CA 1.498 56.709 55.300 -0.148 0.000 1.114 30 M CB -0.252 32.256 32.600 -0.152 0.000 1.361 30 M HN 0.102 nan 8.290 nan 0.000 0.408 31 L N -0.640 120.484 121.223 -0.165 0.000 2.044 31 L HA -0.175 4.165 4.340 -0.000 0.000 0.205 31 L C 2.483 179.246 176.870 -0.177 0.000 1.075 31 L CA 1.298 56.017 54.840 -0.202 0.000 0.747 31 L CB -0.771 41.226 42.059 -0.103 0.000 0.903 31 L HN 0.368 nan 8.230 nan 0.000 0.435 32 E N 0.801 120.933 120.200 -0.113 0.000 2.051 32 E HA -0.249 4.101 4.350 -0.000 0.000 0.192 32 E C 2.194 178.739 176.600 -0.091 0.000 0.991 32 E CA 1.263 57.610 56.400 -0.087 0.000 0.799 32 E CB -0.019 29.648 29.700 -0.056 0.000 0.748 32 E HN 0.428 nan 8.360 nan 0.000 0.449 33 A N 0.869 123.629 122.820 -0.101 0.000 2.076 33 A HA -0.141 4.179 4.320 -0.000 0.000 0.220 33 A C 1.626 179.147 177.584 -0.105 0.000 1.160 33 A CA 1.323 53.305 52.037 -0.090 0.000 0.653 33 A CB -0.246 18.698 19.000 -0.094 0.000 0.801 33 A HN 0.281 nan 8.150 nan 0.000 0.455 34 N N -1.159 117.439 118.700 -0.170 0.000 2.214 34 N HA 0.179 4.919 4.740 -0.000 0.000 0.214 34 N C 0.930 176.371 175.510 -0.116 0.000 1.132 34 N CA 0.748 53.688 53.050 -0.182 0.000 0.856 34 N CB 0.646 38.851 38.487 -0.470 0.000 1.020 34 N HN 0.542 nan 8.380 nan 0.000 0.509 35 G N 1.637 110.383 108.800 -0.090 0.000 2.179 35 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.257 35 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.257 35 G C 0.080 174.947 174.900 -0.055 0.000 1.010 35 G CA 0.005 45.081 45.100 -0.041 0.000 0.736 35 G HN 0.359 nan 8.290 nan 0.000 0.513 36 I N 0.116 120.590 120.570 -0.160 0.000 2.352 36 I HA 0.244 4.414 4.170 -0.000 0.000 0.290 36 I C 1.168 177.201 176.117 -0.139 0.000 1.036 36 I CA 0.014 61.210 61.300 -0.173 0.000 1.336 36 I CB 1.224 38.993 38.000 -0.385 0.000 1.407 36 I HN 0.183 nan 8.210 nan 0.000 0.497 37 Q N 4.058 123.788 119.800 -0.117 0.000 2.112 37 Q HA 0.259 4.599 4.340 -0.000 0.000 0.222 37 Q C -0.111 175.746 176.000 -0.238 0.000 0.798 37 Q CA -0.125 55.586 55.803 -0.153 0.000 1.060 37 Q CB 1.304 29.983 28.738 -0.099 0.000 1.184 37 Q HN 0.664 nan 8.270 nan 0.000 0.475 38 S N -1.134 114.416 115.700 -0.251 0.000 2.579 38 S HA 0.450 4.920 4.470 -0.000 0.000 0.272 38 S C -1.067 173.385 174.600 -0.248 0.000 1.141 38 S CA -0.453 57.559 58.200 -0.313 0.000 0.843 38 S CB 0.815 63.940 63.200 -0.126 0.000 1.122 38 S HN 0.191 nan 8.310 nan 0.000 0.468 39 Y N 1.016 121.290 120.300 -0.043 0.000 2.458 39 Y HA 0.351 4.901 4.550 -0.000 0.000 0.254 39 Y C 1.883 177.771 175.900 -0.019 0.000 1.120 39 Y CA -0.175 57.894 58.100 -0.052 0.000 1.282 39 Y CB -0.301 38.108 38.460 -0.085 0.000 1.109 39 Y HN 0.698 nan 8.280 nan 0.000 0.526 40 E N 0.512 120.780 120.200 0.113 0.000 2.219 40 E HA -0.186 4.164 4.350 -0.000 0.000 0.198 40 E C 1.035 177.696 176.600 0.101 0.000 0.998 40 E CA 1.254 57.706 56.400 0.086 0.000 0.818 40 E CB 0.038 29.769 29.700 0.052 0.000 0.741 40 E HN 0.323 nan 8.360 nan 0.000 0.477 41 E N 0.015 120.301 120.200 0.143 0.000 2.474 41 E HA 0.095 4.445 4.350 -0.000 0.000 0.195 41 E C -0.040 176.709 176.600 0.248 0.000 1.039 41 E CA 0.089 56.606 56.400 0.195 0.000 0.881 41 E CB 0.258 30.122 29.700 0.274 0.000 0.970 41 E HN 0.261 nan 8.360 nan 0.000 0.486 42 L N 0.947 122.276 121.223 0.178 0.000 2.283 42 L HA 0.248 4.587 4.340 -0.000 0.000 0.287 42 L C 1.453 178.375 176.870 0.087 0.000 1.073 42 L CA -0.455 54.466 54.840 0.136 0.000 0.822 42 L CB 1.156 43.252 42.059 0.063 0.000 1.186 42 L HN -0.026 nan 8.230 nan 0.000 0.436 43 A N 3.775 126.647 122.820 0.087 0.000 1.902 43 A HA 0.280 4.599 4.320 -0.000 0.000 0.217 43 A C 1.015 178.614 177.584 0.026 0.000 1.181 43 A CA 1.617 53.685 52.037 0.051 0.000 0.623 43 A CB -0.066 18.962 19.000 0.046 0.000 0.818 43 A HN 0.822 nan 8.150 nan 0.000 0.443 44 A N -3.221 119.608 122.820 0.014 0.000 2.567 44 A HA 0.541 4.861 4.320 -0.000 0.000 0.291 44 A C -1.489 176.064 177.584 -0.051 0.000 1.048 44 A CA -0.112 51.917 52.037 -0.012 0.000 0.661 44 A CB 0.456 19.452 19.000 -0.007 0.000 1.288 44 A HN 0.735 nan 8.150 nan 0.000 0.424 45 V N 1.170 121.032 119.914 -0.086 0.000 2.623 45 V HA 0.526 4.646 4.120 -0.000 0.000 0.304 45 V C -0.742 175.197 176.094 -0.258 0.000 1.054 45 V CA -0.167 61.997 62.300 -0.226 0.000 0.882 45 V CB 1.563 33.201 31.823 -0.308 0.000 1.002 45 V HN 0.700 nan 8.190 nan 0.000 0.424 46 I N 4.836 125.213 120.570 -0.322 0.000 2.404 46 I HA 0.580 4.750 4.170 -0.000 0.000 0.293 46 I C -0.987 174.937 176.117 -0.322 0.000 0.992 46 I CA -0.273 60.917 61.300 -0.182 0.000 1.149 46 I CB 1.604 39.559 38.000 -0.076 0.000 1.315 46 I HN 0.406 nan 8.210 nan 0.000 0.446 47 F N 2.663 122.609 119.950 -0.005 0.000 2.538 47 F HA 0.687 5.213 4.527 -0.000 0.000 0.325 47 F C 0.427 176.241 175.800 0.023 0.000 1.066 47 F CA -0.706 57.299 58.000 0.008 0.000 0.946 47 F CB 2.234 41.243 39.000 0.015 0.000 1.199 47 F HN 0.353 nan 8.300 nan 0.000 0.473 48 T N -0.570 114.119 114.554 0.224 0.000 2.912 48 T HA 0.763 5.113 4.350 -0.000 0.000 0.299 48 T C -1.177 173.605 174.700 0.137 0.000 1.052 48 T CA -0.832 61.356 62.100 0.147 0.000 0.996 48 T CB 1.336 70.259 68.868 0.091 0.000 1.070 48 T HN 0.861 nan 8.240 nan 0.000 0.465 49 V N -0.281 119.698 119.914 0.110 0.000 2.789 49 V HA 0.884 5.004 4.120 -0.000 0.000 0.311 49 V C 0.311 176.443 176.094 0.062 0.000 1.073 49 V CA -0.787 61.564 62.300 0.086 0.000 0.921 49 V CB 1.238 33.107 31.823 0.078 0.000 1.009 49 V HN 1.274 nan 8.190 nan 0.000 0.426 50 T N -0.574 114.010 114.554 0.050 0.000 2.802 50 T HA 0.219 4.569 4.350 -0.000 0.000 0.305 50 T C 0.931 175.648 174.700 0.028 0.000 1.053 50 T CA 0.635 62.758 62.100 0.038 0.000 1.058 50 T CB 0.932 69.820 68.868 0.033 0.000 0.988 50 T HN 1.009 nan 8.240 nan 0.000 0.539 51 E N 0.608 120.822 120.200 0.023 0.000 2.219 51 E HA -0.222 4.128 4.350 -0.000 0.000 0.198 51 E C 0.887 177.492 176.600 0.007 0.000 0.998 51 E CA 1.496 57.905 56.400 0.015 0.000 0.818 51 E CB -0.243 29.465 29.700 0.013 0.000 0.741 51 E HN 0.849 nan 8.360 nan 0.000 0.477 52 D N -0.243 120.161 120.400 0.007 0.000 2.346 52 D HA 0.008 4.648 4.640 -0.000 0.000 0.248 52 D C -0.145 176.152 176.300 -0.005 0.000 1.173 52 D CA 0.306 54.306 54.000 0.001 0.000 0.878 52 D CB -0.214 40.588 40.800 0.003 0.000 0.919 52 D HN 0.123 nan 8.370 nan 0.000 0.513 53 L N 0.207 121.426 121.223 -0.005 0.000 2.482 53 L HA 0.420 4.760 4.340 -0.000 0.000 0.269 53 L C -0.227 176.624 176.870 -0.033 0.000 0.967 53 L CA -0.396 54.435 54.840 -0.016 0.000 0.851 53 L CB 2.264 44.323 42.059 0.000 0.000 1.242 53 L HN 0.028 nan 8.230 nan 0.000 0.404 54 T N -3.880 110.637 114.554 -0.062 0.000 3.769 54 T HA 0.028 4.378 4.350 -0.000 0.000 0.317 54 T C 0.876 175.488 174.700 -0.148 0.000 0.931 54 T CA 0.254 62.293 62.100 -0.102 0.000 1.005 54 T CB 0.297 69.119 68.868 -0.077 0.000 1.202 54 T HN 0.465 nan 8.240 nan 0.000 0.501 55 S N 0.673 116.291 115.700 -0.136 0.000 2.470 55 S HA 0.713 5.183 4.470 -0.000 0.000 0.222 55 S C 0.839 175.322 174.600 -0.195 0.000 1.024 55 S CA 0.185 58.296 58.200 -0.148 0.000 0.931 55 S CB 0.194 63.325 63.200 -0.116 0.000 0.791 55 S HN 1.207 nan 8.310 nan 0.000 0.513 56 A N 0.274 122.972 122.820 -0.203 0.000 2.605 56 A HA 0.654 4.974 4.320 -0.000 0.000 0.294 56 A C -1.516 175.986 177.584 -0.136 0.000 1.062 56 A CA -0.825 51.107 52.037 -0.175 0.000 0.682 56 A CB 0.326 19.303 19.000 -0.039 0.000 1.278 56 A HN 0.183 nan 8.150 nan 0.000 0.410 57 F N 1.309 121.276 119.950 0.029 0.000 2.467 57 F HA 0.395 4.922 4.527 0.000 0.000 0.362 57 F C -1.480 174.216 175.800 -0.174 0.000 1.090 57 F CA -1.314 56.642 58.000 -0.073 0.000 1.202 57 F CB 0.888 39.831 39.000 -0.095 0.000 1.113 57 F HN 0.366 nan 8.300 nan 0.000 0.541 58 P HA -0.193 nan 4.420 nan 0.000 0.218 58 P C 1.397 178.246 177.300 -0.750 0.000 1.148 58 P CA 1.733 64.604 63.100 -0.381 0.000 0.822 58 P CB 0.142 31.590 31.700 -0.421 0.000 0.784 59 A N -0.025 122.297 122.820 -0.831 0.000 2.084 59 A HA -0.250 4.070 4.320 -0.000 0.000 0.221 59 A C 2.274 179.635 177.584 -0.372 0.000 1.161 59 A CA 1.853 53.469 52.037 -0.700 0.000 0.653 59 A CB -1.149 17.616 19.000 -0.391 0.000 0.802 59 A HN 0.122 nan 8.150 nan 0.000 0.457 60 E N 0.259 120.261 120.200 -0.330 0.000 2.150 60 E HA -0.022 4.328 4.350 -0.000 0.000 0.193 60 E C 1.926 178.281 176.600 -0.408 0.000 0.985 60 E CA 1.287 57.498 56.400 -0.316 0.000 0.814 60 E CB -0.437 29.076 29.700 -0.312 0.000 0.752 60 E HN 0.500 nan 8.360 nan 0.000 0.466 61 A N 0.344 122.861 122.820 -0.504 0.000 2.015 61 A HA 0.051 4.371 4.320 -0.000 0.000 0.219 61 A C 2.334 179.816 177.584 -0.169 0.000 1.163 61 A CA 1.583 53.422 52.037 -0.330 0.000 0.646 61 A CB -0.644 18.215 19.000 -0.236 0.000 0.806 61 A HN 0.346 nan 8.150 nan 0.000 0.448 62 A N -0.257 122.467 122.820 -0.160 0.000 1.929 62 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 62 A C 2.149 179.654 177.584 -0.132 0.000 1.176 62 A CA 1.139 53.114 52.037 -0.104 0.000 0.628 62 A CB -0.340 18.655 19.000 -0.007 0.000 0.816 62 A HN 0.360 nan 8.150 nan 0.000 0.444 63 R N 0.195 120.629 120.500 -0.110 0.000 2.092 63 R HA -0.109 4.231 4.340 -0.000 0.000 0.231 63 R C 2.064 178.352 176.300 -0.020 0.000 1.119 63 R CA 1.508 57.579 56.100 -0.048 0.000 0.970 63 R CB -0.919 29.359 30.300 -0.036 0.000 0.864 63 R HN 0.746 nan 8.270 nan 0.000 0.440 64 Q N 0.519 120.288 119.800 -0.051 0.000 2.226 64 Q HA -0.067 4.273 4.340 -0.000 0.000 0.204 64 Q C 1.746 177.755 176.000 0.015 0.000 0.975 64 Q CA 1.260 57.054 55.803 -0.015 0.000 0.866 64 Q CB -0.125 28.593 28.738 -0.033 0.000 0.915 64 Q HN 0.496 nan 8.270 nan 0.000 0.440 65 I N -4.303 116.266 120.570 -0.002 0.000 3.855 65 I HA 0.419 4.589 4.170 -0.000 0.000 0.327 65 I C 0.694 176.877 176.117 0.110 0.000 1.359 65 I CA 0.328 61.660 61.300 0.052 0.000 1.142 65 I CB 0.079 38.111 38.000 0.054 0.000 1.041 65 I HN 0.135 nan 8.210 nan 0.000 0.403 66 G N 2.097 110.940 108.800 0.072 0.000 2.132 66 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.234 66 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.234 66 G C 0.319 175.124 174.900 -0.158 0.000 0.989 66 G CA 0.202 45.375 45.100 0.121 0.000 0.676 66 G HN 0.470 nan 8.290 nan 0.000 0.522 67 M N 1.201 120.574 119.600 -0.378 0.000 2.719 67 M HA 0.195 4.675 4.480 -0.000 0.000 0.247 67 M C 1.786 177.903 176.300 -0.305 0.000 1.287 67 M CA 0.488 55.447 55.300 -0.567 0.000 1.004 67 M CB -0.354 31.865 32.600 -0.635 0.000 1.514 67 M HN 0.542 nan 8.290 nan 0.000 0.462 68 H N -1.206 117.827 119.070 -0.061 0.000 2.489 68 H HA 0.014 4.570 4.556 -0.000 0.000 0.293 68 H C 1.684 177.002 175.328 -0.016 0.000 1.066 68 H CA 0.967 56.995 56.048 -0.033 0.000 1.305 68 H CB -0.174 29.581 29.762 -0.010 0.000 1.386 68 H HN 0.203 nan 8.280 nan 0.000 0.551 69 R N 0.903 121.337 120.500 -0.110 0.000 2.300 69 R HA 0.214 4.554 4.340 -0.000 0.000 0.199 69 R C -0.266 176.024 176.300 -0.017 0.000 0.920 69 R CA 0.058 56.166 56.100 0.013 0.000 1.046 69 R CB 0.528 30.837 30.300 0.014 0.000 0.984 69 R HN 0.221 nan 8.270 nan 0.000 0.493 70 V N 4.004 123.878 119.914 -0.068 0.000 2.432 70 V HA 0.193 4.313 4.120 -0.000 0.000 0.271 70 V C -2.155 173.925 176.094 -0.024 0.000 1.046 70 V CA -1.898 60.371 62.300 -0.050 0.000 0.945 70 V CB 1.266 33.024 31.823 -0.110 0.000 0.992 70 V HN -0.043 nan 8.190 nan 0.000 0.471 71 P HA 0.243 nan 4.420 nan 0.000 0.267 71 P C -0.808 176.500 177.300 0.014 0.000 1.209 71 P CA 0.279 63.381 63.100 0.003 0.000 0.763 71 P CB 0.374 32.076 31.700 0.004 0.000 0.816 72 L N 3.646 124.888 121.223 0.030 0.000 2.354 72 L HA 0.722 5.062 4.340 -0.000 0.000 0.269 72 L C -0.518 176.393 176.870 0.069 0.000 1.005 72 L CA -1.014 53.885 54.840 0.098 0.000 0.819 72 L CB 1.823 43.969 42.059 0.145 0.000 1.311 72 L HN 0.200 nan 8.230 nan 0.000 0.423 73 L N 1.579 122.881 121.223 0.131 0.000 2.472 73 L HA 0.684 5.024 4.340 -0.000 0.000 0.260 73 L C -0.763 176.206 176.870 0.166 0.000 0.963 73 L CA 0.055 54.940 54.840 0.075 0.000 0.829 73 L CB 2.506 44.587 42.059 0.037 0.000 1.348 73 L HN 0.731 nan 8.230 nan 0.000 0.408 74 S N 2.634 118.386 115.700 0.086 0.000 2.542 74 S HA 1.041 5.511 4.470 -0.000 0.000 0.293 74 S C -0.733 173.930 174.600 0.105 0.000 1.089 74 S CA -0.125 58.161 58.200 0.145 0.000 0.961 74 S CB 1.963 65.229 63.200 0.111 0.000 1.062 74 S HN 1.120 nan 8.310 nan 0.000 0.483 75 A N 2.044 124.938 122.820 0.123 0.000 2.564 75 A HA 0.847 5.167 4.320 -0.000 0.000 0.288 75 A C -0.855 176.787 177.584 0.096 0.000 1.164 75 A CA -1.224 50.868 52.037 0.093 0.000 0.712 75 A CB 1.238 20.279 19.000 0.067 0.000 1.303 75 A HN 0.842 nan 8.150 nan 0.000 0.418 76 R N 0.483 121.028 120.500 0.075 0.000 2.428 76 R HA 0.479 4.819 4.340 -0.000 0.000 0.294 76 R C -0.648 175.684 176.300 0.053 0.000 1.000 76 R CA -0.606 55.533 56.100 0.065 0.000 0.960 76 R CB 1.250 31.582 30.300 0.054 0.000 1.076 76 R HN 0.758 nan 8.270 nan 0.000 0.475 77 E N 1.551 121.782 120.200 0.051 0.000 2.349 77 E HA 0.113 4.463 4.350 -0.000 0.000 0.265 77 E C -0.810 175.810 176.600 0.033 0.000 1.064 77 E CA -0.543 55.883 56.400 0.043 0.000 0.886 77 E CB 1.152 30.879 29.700 0.046 0.000 1.036 77 E HN 0.261 nan 8.360 nan 0.000 0.413 78 V N 5.987 125.918 119.914 0.028 0.000 2.479 78 V HA 0.177 4.297 4.120 -0.000 0.000 0.281 78 V C -1.691 174.415 176.094 0.020 0.000 1.031 78 V CA -0.948 61.364 62.300 0.022 0.000 1.038 78 V CB 0.676 32.510 31.823 0.018 0.000 0.981 78 V HN 0.726 nan 8.190 nan 0.000 0.478 79 P HA 0.146 nan 4.420 nan 0.000 0.237 79 P C -0.345 176.962 177.300 0.012 0.000 1.788 79 P CA -0.036 63.073 63.100 0.015 0.000 1.061 79 P CB 0.251 31.959 31.700 0.013 0.000 1.967 80 V N 5.054 124.975 119.914 0.012 0.000 2.508 80 V HA 0.110 4.230 4.120 -0.000 0.000 0.281 80 V C -1.778 174.320 176.094 0.007 0.000 1.041 80 V CA -1.500 60.806 62.300 0.009 0.000 1.016 80 V CB 0.338 32.166 31.823 0.008 0.000 0.984 80 V HN 0.302 nan 8.190 nan 0.000 0.478 81 P HA 0.167 nan 4.420 nan 0.000 0.261 81 P C 0.915 178.218 177.300 0.004 0.000 1.183 81 P CA 1.376 64.479 63.100 0.005 0.000 0.761 81 P CB 0.402 32.104 31.700 0.004 0.000 0.785 82 G N 2.088 110.890 108.800 0.004 0.000 2.159 82 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.256 82 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.256 82 G C 0.377 175.279 174.900 0.004 0.000 0.977 82 G CA 0.252 45.354 45.100 0.003 0.000 0.652 82 G HN 0.769 nan 8.290 nan 0.000 0.531 83 S N -0.277 115.427 115.700 0.006 0.000 2.603 83 S HA 0.670 5.140 4.470 -0.000 0.000 0.268 83 S C 0.476 175.083 174.600 0.011 0.000 1.317 83 S CA -0.570 57.635 58.200 0.008 0.000 1.012 83 S CB 2.017 65.223 63.200 0.011 0.000 0.926 83 S HN 1.269 nan 8.310 nan 0.000 0.539 84 L N 3.394 124.625 121.223 0.013 0.000 2.601 84 L HA 0.269 4.608 4.340 -0.000 0.000 0.277 84 L C -1.880 175.003 176.870 0.021 0.000 1.219 84 L CA -0.931 53.920 54.840 0.017 0.000 0.915 84 L CB -0.369 41.703 42.059 0.022 0.000 1.160 84 L HN 0.598 nan 8.230 nan 0.000 0.494 85 P HA 0.183 nan 4.420 nan 0.000 0.278 85 P C -0.844 176.470 177.300 0.023 0.000 1.258 85 P CA -0.613 62.498 63.100 0.018 0.000 0.811 85 P CB 0.537 32.245 31.700 0.013 0.000 1.063 86 R N -1.301 119.212 120.500 0.022 0.000 3.127 86 R HA -0.082 4.258 4.340 -0.000 0.000 0.247 86 R C -0.616 175.705 176.300 0.035 0.000 0.896 86 R CA 0.137 56.252 56.100 0.024 0.000 0.624 86 R CB -2.316 27.995 30.300 0.018 0.000 1.154 86 R HN 0.279 nan 8.270 nan 0.000 0.474 87 V N 2.259 122.199 119.914 0.043 0.000 2.495 87 V HA 0.516 4.636 4.120 -0.000 0.000 0.298 87 V C 0.657 176.792 176.094 0.068 0.000 1.031 87 V CA -0.702 61.632 62.300 0.056 0.000 0.871 87 V CB 2.306 34.165 31.823 0.060 0.000 0.988 87 V HN 0.233 nan 8.190 nan 0.000 0.432 88 I N 4.945 125.563 120.570 0.079 0.000 2.362 88 I HA 0.542 4.712 4.170 -0.000 0.000 0.289 88 I C 0.115 176.295 176.117 0.105 0.000 0.994 88 I CA -0.433 60.930 61.300 0.105 0.000 1.158 88 I CB 1.379 39.448 38.000 0.114 0.000 1.315 88 I HN 0.515 nan 8.210 nan 0.000 0.451 89 R N 4.789 125.355 120.500 0.110 0.000 2.664 89 R HA 0.819 5.159 4.340 -0.000 0.000 0.286 89 R C -1.275 175.046 176.300 0.036 0.000 0.967 89 R CA -0.865 55.276 56.100 0.068 0.000 0.933 89 R CB 2.752 33.090 30.300 0.063 0.000 1.146 89 R HN 0.307 nan 8.270 nan 0.000 0.468 90 V N 3.173 123.051 119.914 -0.060 0.000 2.789 90 V HA 0.424 4.544 4.120 -0.000 0.000 0.311 90 V C -1.254 174.727 176.094 -0.189 0.000 1.073 90 V CA -0.902 61.268 62.300 -0.216 0.000 0.921 90 V CB 2.063 33.724 31.823 -0.271 0.000 1.009 90 V HN 0.490 nan 8.190 nan 0.000 0.426 91 L N 4.311 125.395 121.223 -0.231 0.000 2.415 91 L HA 0.900 5.240 4.340 -0.000 0.000 0.268 91 L C -0.003 176.769 176.870 -0.163 0.000 0.984 91 L CA -0.235 54.523 54.840 -0.137 0.000 0.853 91 L CB 1.085 43.095 42.059 -0.082 0.000 1.215 91 L HN 0.780 nan 8.230 nan 0.000 0.419 92 A N 5.751 128.498 122.820 -0.122 0.000 2.301 92 A HA 0.728 5.048 4.320 -0.000 0.000 0.312 92 A C -0.834 176.755 177.584 0.008 0.000 1.182 92 A CA -0.504 51.473 52.037 -0.100 0.000 0.826 92 A CB 0.535 19.462 19.000 -0.123 0.000 1.134 92 A HN 0.723 nan 8.150 nan 0.000 0.501 93 L N 2.460 123.700 121.223 0.029 0.000 2.262 93 L HA 0.314 4.654 4.340 -0.000 0.000 0.288 93 L C -0.933 176.045 176.870 0.180 0.000 1.035 93 L CA -0.295 54.599 54.840 0.089 0.000 0.820 93 L CB 0.980 43.066 42.059 0.046 0.000 1.204 93 L HN 0.835 nan 8.230 nan 0.000 0.424 94 W N 5.344 126.635 121.300 -0.015 0.000 2.417 94 W HA 0.341 5.001 4.660 0.000 0.000 0.315 94 W C -0.314 176.201 176.519 -0.007 0.000 1.045 94 W CA -1.106 56.233 57.345 -0.010 0.000 1.221 94 W CB 1.003 30.456 29.460 -0.013 0.000 1.309 94 W HN 0.349 nan 8.180 nan 0.000 0.453 95 N N 4.663 123.398 118.700 0.059 0.000 2.401 95 N HA 0.189 4.929 4.740 -0.000 0.000 0.255 95 N C -0.514 174.728 175.510 -0.447 0.000 1.110 95 N CA 0.519 53.488 53.050 -0.134 0.000 0.949 95 N CB 1.396 39.870 38.487 -0.022 0.000 1.110 95 N HN 0.442 nan 8.380 nan 0.000 0.490 96 T N -0.261 113.944 114.554 -0.581 0.000 2.830 96 T HA 0.094 4.444 4.350 -0.000 0.000 0.322 96 T C -0.754 173.663 174.700 -0.472 0.000 1.501 96 T CA -0.698 60.952 62.100 -0.750 0.000 1.036 96 T CB 0.935 68.738 68.868 -1.775 0.000 1.379 96 T HN 0.473 nan 8.240 nan 0.000 0.493 97 D N 0.929 121.115 120.400 -0.356 0.000 2.368 97 D HA 0.150 4.790 4.640 -0.000 0.000 0.218 97 D C 0.380 176.551 176.300 -0.214 0.000 1.112 97 D CA -0.121 53.744 54.000 -0.224 0.000 0.834 97 D CB -0.192 40.522 40.800 -0.143 0.000 0.953 97 D HN 0.397 nan 8.370 nan 0.000 0.505 98 T N 2.974 117.333 114.554 -0.325 0.000 2.853 98 T HA 0.225 4.575 4.350 -0.000 0.000 0.298 98 T C -2.377 172.236 174.700 -0.146 0.000 0.978 98 T CA -0.738 61.230 62.100 -0.221 0.000 1.152 98 T CB 1.165 69.865 68.868 -0.280 0.000 0.914 98 T HN 0.054 nan 8.240 nan 0.000 0.539 99 P HA 0.078 nan 4.420 nan 0.000 0.269 99 P C 0.928 178.225 177.300 -0.005 0.000 1.209 99 P CA -0.280 62.798 63.100 -0.036 0.000 0.776 99 P CB 0.526 32.216 31.700 -0.017 0.000 0.876 100 Q N 2.259 122.065 119.800 0.010 0.000 2.133 100 Q HA -0.285 4.055 4.340 -0.000 0.000 0.208 100 Q C 0.871 176.919 176.000 0.079 0.000 0.991 100 Q CA 2.431 58.266 55.803 0.053 0.000 0.867 100 Q CB -0.305 28.463 28.738 0.050 0.000 0.911 100 Q HN 0.548 nan 8.270 nan 0.000 0.417 101 D N -1.193 119.240 120.400 0.056 0.000 2.378 101 D HA -0.124 4.516 4.640 -0.000 0.000 0.227 101 D C 1.117 177.448 176.300 0.052 0.000 1.012 101 D CA 0.458 54.495 54.000 0.062 0.000 0.905 101 D CB 0.027 40.853 40.800 0.043 0.000 0.895 101 D HN 0.130 nan 8.370 nan 0.000 0.532 102 R N 0.209 120.735 120.500 0.043 0.000 2.334 102 R HA 0.229 4.569 4.340 -0.000 0.000 0.212 102 R C 0.012 176.339 176.300 0.045 0.000 0.897 102 R CA -0.139 55.984 56.100 0.039 0.000 1.056 102 R CB 0.247 30.566 30.300 0.031 0.000 1.046 102 R HN 0.171 nan 8.270 nan 0.000 0.513 103 V N 3.904 123.844 119.914 0.043 0.000 2.555 103 V HA 0.117 4.237 4.120 -0.000 0.000 0.286 103 V C 0.556 176.498 176.094 -0.253 0.000 1.044 103 V CA -0.223 62.072 62.300 -0.009 0.000 1.026 103 V CB 0.942 32.788 31.823 0.038 0.000 0.981 103 V HN 0.000 nan 8.190 nan 0.000 0.480 104 R N 3.930 124.265 120.500 -0.276 0.000 2.294 104 R HA 0.466 4.806 4.340 -0.000 0.000 0.319 104 R C -0.408 175.617 176.300 -0.458 0.000 0.984 104 R CA -0.483 55.447 56.100 -0.284 0.000 0.861 104 R CB 0.803 31.029 30.300 -0.123 0.000 1.104 104 R HN 0.702 nan 8.270 nan 0.000 0.451 105 H N 0.768 119.840 119.070 0.004 0.000 2.479 105 H HA 0.432 4.988 4.556 -0.000 0.000 0.335 105 H C -0.280 174.946 175.328 -0.171 0.000 1.142 105 H CA -0.781 55.213 56.048 -0.089 0.000 1.234 105 H CB 2.093 31.855 29.762 0.001 0.000 1.503 105 H HN 0.114 nan 8.280 nan 0.000 0.510 106 V N 3.795 123.542 119.914 -0.278 0.000 2.444 106 V HA 0.187 4.307 4.120 -0.000 0.000 0.294 106 V C -1.066 174.724 176.094 -0.506 0.000 1.022 106 V CA -0.733 61.407 62.300 -0.267 0.000 0.850 106 V CB 0.742 32.472 31.823 -0.155 0.000 0.992 106 V HN 0.585 nan 8.190 nan 0.000 0.426 107 Y N 5.163 125.486 120.300 0.038 0.000 2.338 107 Y HA 0.670 5.220 4.550 -0.000 0.000 0.328 107 Y C -0.077 175.838 175.900 0.024 0.000 0.965 107 Y CA -0.596 57.522 58.100 0.031 0.000 1.208 107 Y CB 1.494 39.972 38.460 0.030 0.000 1.132 107 Y HN 0.439 nan 8.280 nan 0.000 0.469 108 L N 3.907 125.199 121.223 0.116 0.000 2.334 108 L HA 0.644 4.984 4.340 -0.000 0.000 0.272 108 L C 0.476 177.392 176.870 0.077 0.000 1.020 108 L CA -0.989 53.898 54.840 0.078 0.000 0.812 108 L CB 1.742 43.826 42.059 0.041 0.000 1.264 108 L HN 0.758 nan 8.230 nan 0.000 0.439 109 R N 0.475 121.010 120.500 0.059 0.000 3.923 109 R HA -0.310 4.030 4.340 -0.000 0.000 0.400 109 R C 1.070 177.400 176.300 0.050 0.000 0.241 109 R CA 1.362 57.490 56.100 0.047 0.000 1.284 109 R CB -0.842 29.483 30.300 0.041 0.000 1.006 109 R HN 0.692 nan 8.270 nan 0.000 0.559 110 E N 0.649 120.875 120.200 0.045 0.000 2.268 110 E HA 0.050 4.400 4.350 -0.000 0.000 0.195 110 E C 1.699 178.329 176.600 0.050 0.000 0.995 110 E CA 1.422 57.845 56.400 0.039 0.000 0.836 110 E CB -0.057 29.662 29.700 0.032 0.000 0.763 110 E HN 0.509 nan 8.360 nan 0.000 0.491 111 A N -0.215 122.652 122.820 0.078 0.000 2.172 111 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 111 A C 2.148 179.805 177.584 0.121 0.000 1.154 111 A CA 0.917 53.025 52.037 0.117 0.000 0.701 111 A CB -0.349 18.753 19.000 0.170 0.000 0.789 111 A HN 0.173 nan 8.150 nan 0.000 0.465 112 V N 0.316 120.287 119.914 0.096 0.000 2.688 112 V HA -0.264 3.856 4.120 -0.000 0.000 0.256 112 V C 2.289 178.364 176.094 -0.032 0.000 1.084 112 V CA 2.006 64.344 62.300 0.063 0.000 1.103 112 V CB -0.917 30.940 31.823 0.055 0.000 0.688 112 V HN 0.583 nan 8.190 nan 0.000 0.480 113 R N -0.337 120.149 120.500 -0.024 0.000 2.323 113 R HA 0.119 4.459 4.340 -0.000 0.000 0.198 113 R C 1.634 177.876 176.300 -0.096 0.000 0.988 113 R CA 0.587 56.657 56.100 -0.049 0.000 1.041 113 R CB -0.140 30.148 30.300 -0.021 0.000 0.926 113 R HN 0.462 nan 8.270 nan 0.000 0.476 114 L N -0.171 120.963 121.223 -0.148 0.000 2.590 114 L HA 0.161 4.501 4.340 -0.000 0.000 0.227 114 L C 1.379 177.937 176.870 -0.520 0.000 1.099 114 L CA -0.173 54.535 54.840 -0.220 0.000 0.872 114 L CB -0.063 41.948 42.059 -0.079 0.000 1.088 114 L HN 0.066 nan 8.230 nan 0.000 0.479 115 R N 1.479 121.535 120.500 -0.740 0.000 2.893 115 R HA 0.473 4.813 4.340 -0.000 0.000 0.279 115 R C -2.319 173.747 176.300 -0.390 0.000 1.076 115 R CA 0.551 56.109 56.100 -0.902 0.000 1.203 115 R CB 0.182 30.156 30.300 -0.543 0.000 1.137 115 R HN -0.052 nan 8.270 nan 0.000 0.541 116 P HA 0.000 nan 4.420 nan 0.000 0.216 116 P CA 0.000 nan 63.100 nan 0.000 0.800 116 P CB 0.000 nan 31.700 nan 0.000 0.726