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 2uun_1_V DATA FIRST_RESID 1 DATA SEQUENCE MFDAFTKVAA QADTRGEMVS VAQIDALSQM VAEANKRLDA VNRITANAST DATA SEQUENCE VVSNAARALF AEQPQLIAPG GNAYASDRMA ACLRDMEIIL RYVTYAVFAG DATA SEQUENCE DASALEDRCL NGLRETYSAL GTPGSSVAVG VGKMKEAALA IVNDPAGITP DATA SEQUENCE GDCSALASEI AGYFDRAAAA VS 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 0.000 176.002 176.300 -0.497 0.000 1.140 1 M CA 0.000 55.049 55.300 -0.418 0.000 0.988 1 M CB 0.000 32.502 32.600 -0.164 0.000 1.302 2 F N 1.002 120.964 119.950 0.021 0.000 2.492 2 F HA 0.706 5.233 4.527 0.000 0.000 0.327 2 F C 0.008 175.826 175.800 0.031 0.000 1.079 2 F CA -0.230 57.787 58.000 0.029 0.000 0.967 2 F CB 1.401 40.416 39.000 0.026 0.000 1.169 2 F HN 0.778 nan 8.300 nan 0.000 0.472 3 D N 0.437 120.980 120.400 0.239 0.000 2.440 3 D HA 0.550 5.190 4.640 -0.000 0.000 0.258 3 D C 0.890 177.245 176.300 0.090 0.000 1.092 3 D CA -0.563 53.521 54.000 0.141 0.000 1.016 3 D CB 0.815 41.697 40.800 0.136 0.000 1.141 3 D HN 0.528 nan 8.370 nan 0.000 0.552 4 A N -0.323 122.459 122.820 -0.063 0.000 1.917 4 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 4 A C 1.907 179.405 177.584 -0.143 0.000 1.182 4 A CA 1.342 53.281 52.037 -0.164 0.000 0.633 4 A CB -1.177 17.631 19.000 -0.321 0.000 0.819 4 A HN 0.554 nan 8.150 nan 0.000 0.448 5 F N -0.214 119.744 119.950 0.015 0.000 2.075 5 F HA -0.116 4.411 4.527 -0.000 0.000 0.297 5 F C 2.847 178.653 175.800 0.009 0.000 1.113 5 F CA 1.794 59.797 58.000 0.005 0.000 1.218 5 F CB -1.247 37.757 39.000 0.006 0.000 0.984 5 F HN 0.109 nan 8.300 nan 0.000 0.472 6 T N -0.545 114.172 114.554 0.272 0.000 2.833 6 T HA -0.199 4.151 4.350 -0.000 0.000 0.269 6 T C 2.001 176.740 174.700 0.065 0.000 1.054 6 T CA 1.454 63.681 62.100 0.213 0.000 1.135 6 T CB -0.191 68.846 68.868 0.281 0.000 0.869 6 T HN -0.009 nan 8.240 nan 0.000 0.466 7 K N 1.161 121.544 120.400 -0.029 0.000 2.057 7 K HA 0.008 4.328 4.320 -0.000 0.000 0.206 7 K C 1.967 178.406 176.600 -0.268 0.000 1.050 7 K CA 1.274 57.345 56.287 -0.360 0.000 0.935 7 K CB -0.844 31.548 32.500 -0.180 0.000 0.715 7 K HN 0.201 nan 8.250 nan 0.000 0.439 8 V N 1.288 121.138 119.914 -0.108 0.000 2.261 8 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 8 V C 2.417 178.477 176.094 -0.058 0.000 1.047 8 V CA 2.005 64.263 62.300 -0.069 0.000 1.015 8 V CB -1.181 30.633 31.823 -0.015 0.000 0.642 8 V HN 0.494 nan 8.190 nan 0.000 0.446 9 A N 0.296 123.110 122.820 -0.010 0.000 1.903 9 A HA -0.295 4.025 4.320 -0.000 0.000 0.219 9 A C 2.463 180.028 177.584 -0.031 0.000 1.191 9 A CA 2.839 54.878 52.037 0.003 0.000 0.638 9 A CB -1.090 17.936 19.000 0.043 0.000 0.823 9 A HN 0.664 nan 8.150 nan 0.000 0.451 10 A N -1.052 121.715 122.820 -0.089 0.000 1.892 10 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 10 A C 2.128 179.647 177.584 -0.109 0.000 1.188 10 A CA 2.026 53.990 52.037 -0.122 0.000 0.631 10 A CB -0.622 18.164 19.000 -0.357 0.000 0.822 10 A HN 0.704 nan 8.150 nan 0.000 0.447 11 Q N -1.158 118.561 119.800 -0.135 0.000 2.187 11 Q HA 0.124 4.464 4.340 -0.000 0.000 0.199 11 Q C 2.357 178.327 176.000 -0.051 0.000 0.957 11 Q CA 0.944 56.691 55.803 -0.093 0.000 0.857 11 Q CB -0.275 28.402 28.738 -0.102 0.000 0.929 11 Q HN 0.685 nan 8.270 nan 0.000 0.453 12 A N 1.107 123.902 122.820 -0.042 0.000 1.930 12 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 12 A C 1.663 179.239 177.584 -0.014 0.000 1.175 12 A CA 1.753 53.777 52.037 -0.022 0.000 0.627 12 A CB -0.474 18.518 19.000 -0.013 0.000 0.815 12 A HN 0.364 nan 8.150 nan 0.000 0.443 13 D N -0.484 119.909 120.400 -0.012 0.000 2.117 13 D HA -0.162 4.478 4.640 -0.000 0.000 0.198 13 D C 2.103 178.403 176.300 -0.001 0.000 0.982 13 D CA 2.231 56.230 54.000 -0.001 0.000 0.828 13 D CB -0.206 40.599 40.800 0.008 0.000 0.967 13 D HN 0.440 nan 8.370 nan 0.000 0.464 14 T N -2.010 112.541 114.554 -0.005 0.000 2.977 14 T HA -0.107 4.243 4.350 -0.000 0.000 0.271 14 T C 1.735 176.433 174.700 -0.004 0.000 1.105 14 T CA 0.709 62.808 62.100 -0.002 0.000 1.116 14 T CB -0.288 68.578 68.868 -0.003 0.000 0.878 14 T HN 0.141 nan 8.240 nan 0.000 0.509 15 R N 0.274 120.770 120.500 -0.007 0.000 2.312 15 R HA 0.303 4.643 4.340 -0.000 0.000 0.205 15 R C 1.727 178.025 176.300 -0.003 0.000 0.904 15 R CA 0.321 56.418 56.100 -0.006 0.000 1.052 15 R CB -0.039 30.256 30.300 -0.008 0.000 1.014 15 R HN 0.506 nan 8.270 nan 0.000 0.503 16 G N 2.398 111.197 108.800 -0.002 0.000 2.341 16 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.292 16 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.292 16 G C -0.348 174.552 174.900 -0.001 0.000 1.021 16 G CA 0.574 45.674 45.100 -0.000 0.000 0.905 16 G HN 0.396 nan 8.290 nan 0.000 0.508 17 E N -0.722 119.477 120.200 -0.002 0.000 2.263 17 E HA 0.637 4.987 4.350 -0.000 0.000 0.264 17 E C 0.898 177.497 176.600 -0.001 0.000 0.923 17 E CA -1.080 55.319 56.400 -0.002 0.000 0.802 17 E CB 0.879 30.577 29.700 -0.003 0.000 1.228 17 E HN 0.325 nan 8.360 nan 0.000 0.417 18 M N 1.109 120.708 119.600 -0.000 0.000 2.255 18 M HA 0.252 4.732 4.480 -0.000 0.000 0.336 18 M C -0.122 176.179 176.300 0.002 0.000 1.135 18 M CA -0.792 54.509 55.300 0.001 0.000 1.145 18 M CB 0.634 33.235 32.600 0.001 0.000 1.473 18 M HN 0.190 nan 8.290 nan 0.000 0.462 19 V N 2.330 122.247 119.914 0.006 0.000 2.599 19 V HA -0.008 4.112 4.120 -0.000 0.000 0.300 19 V C 0.922 177.021 176.094 0.007 0.000 1.034 19 V CA -0.151 62.154 62.300 0.008 0.000 1.115 19 V CB 0.633 32.468 31.823 0.019 0.000 0.934 19 V HN 1.060 nan 8.190 nan 0.000 0.485 20 S N 4.540 120.242 115.700 0.004 0.000 2.572 20 S HA 0.113 4.583 4.470 -0.000 0.000 0.279 20 S C 1.330 175.934 174.600 0.007 0.000 1.341 20 S CA -0.223 57.980 58.200 0.004 0.000 1.043 20 S CB 1.354 64.555 63.200 0.001 0.000 0.887 20 S HN 0.884 nan 8.310 nan 0.000 0.516 21 V N 1.592 121.510 119.914 0.006 0.000 2.317 21 V HA -0.228 3.892 4.120 -0.000 0.000 0.251 21 V C 2.879 178.977 176.094 0.008 0.000 1.065 21 V CA 2.144 64.448 62.300 0.007 0.000 1.049 21 V CB -2.393 29.433 31.823 0.005 0.000 0.651 21 V HN 1.075 nan 8.190 nan 0.000 0.450 22 A N 0.997 123.820 122.820 0.005 0.000 1.884 22 A HA -0.343 3.977 4.320 -0.000 0.000 0.219 22 A C 2.275 179.862 177.584 0.005 0.000 1.197 22 A CA 2.672 54.711 52.037 0.003 0.000 0.637 22 A CB -0.735 18.265 19.000 0.000 0.000 0.827 22 A HN 0.769 nan 8.150 nan 0.000 0.450 23 Q N -0.682 119.121 119.800 0.006 0.000 2.123 23 Q HA 0.016 4.356 4.340 -0.000 0.000 0.199 23 Q C 2.060 178.072 176.000 0.021 0.000 0.966 23 Q CA 1.267 57.075 55.803 0.008 0.000 0.845 23 Q CB -0.335 28.406 28.738 0.006 0.000 0.907 23 Q HN 0.723 nan 8.270 nan 0.000 0.439 24 I N 1.640 122.226 120.570 0.027 0.000 2.226 24 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 24 I C 1.509 177.649 176.117 0.039 0.000 1.100 24 I CA 1.115 62.440 61.300 0.041 0.000 1.374 24 I CB -0.313 37.707 38.000 0.033 0.000 1.057 24 I HN 0.150 nan 8.210 nan 0.000 0.413 25 D N 1.234 121.648 120.400 0.024 0.000 2.123 25 D HA -0.180 4.460 4.640 -0.000 0.000 0.196 25 D C 2.267 178.576 176.300 0.015 0.000 0.992 25 D CA 1.600 55.611 54.000 0.019 0.000 0.833 25 D CB -0.285 40.521 40.800 0.011 0.000 0.954 25 D HN 0.354 nan 8.370 nan 0.000 0.455 26 A N 0.630 123.455 122.820 0.009 0.000 1.892 26 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 26 A C 2.400 179.978 177.584 -0.010 0.000 1.188 26 A CA 1.227 53.261 52.037 -0.005 0.000 0.631 26 A CB -0.860 18.132 19.000 -0.012 0.000 0.822 26 A HN 0.236 nan 8.150 nan 0.000 0.447 27 L N -1.252 119.977 121.223 0.008 0.000 2.056 27 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 27 L C 2.842 179.743 176.870 0.053 0.000 1.078 27 L CA 1.291 56.137 54.840 0.010 0.000 0.749 27 L CB -0.534 41.596 42.059 0.119 0.000 0.901 27 L HN 0.387 nan 8.230 nan 0.000 0.433 28 S N -0.792 114.951 115.700 0.072 0.000 2.392 28 S HA -0.304 4.166 4.470 -0.000 0.000 0.232 28 S C 1.982 176.605 174.600 0.038 0.000 1.041 28 S CA 1.669 59.908 58.200 0.066 0.000 1.026 28 S CB -0.142 63.085 63.200 0.045 0.000 0.845 28 S HN 0.418 nan 8.310 nan 0.000 0.465 29 Q N -0.355 119.455 119.800 0.016 0.000 2.062 29 Q HA 0.028 4.368 4.340 -0.000 0.000 0.196 29 Q C 2.227 178.222 176.000 -0.009 0.000 0.967 29 Q CA 0.829 56.634 55.803 0.003 0.000 0.832 29 Q CB -0.247 28.489 28.738 -0.003 0.000 0.899 29 Q HN 0.525 nan 8.270 nan 0.000 0.442 30 M N 0.432 120.014 119.600 -0.030 0.000 2.267 30 M HA -0.147 4.333 4.480 -0.000 0.000 0.263 30 M C 1.740 178.016 176.300 -0.040 0.000 1.063 30 M CA 0.950 56.215 55.300 -0.059 0.000 1.090 30 M CB -0.031 32.493 32.600 -0.127 0.000 1.392 30 M HN 0.108 nan 8.290 nan 0.000 0.422 31 V N 0.736 120.657 119.914 0.010 0.000 2.307 31 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 31 V C 2.628 178.740 176.094 0.030 0.000 1.045 31 V CA 1.817 64.151 62.300 0.058 0.000 1.024 31 V CB -1.209 30.686 31.823 0.120 0.000 0.651 31 V HN 0.630 nan 8.190 nan 0.000 0.449 32 A N -0.573 122.261 122.820 0.023 0.000 2.125 32 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 32 A C 1.882 179.472 177.584 0.009 0.000 1.156 32 A CA 1.520 53.566 52.037 0.016 0.000 0.671 32 A CB -0.316 18.692 19.000 0.013 0.000 0.794 32 A HN 0.678 nan 8.150 nan 0.000 0.459 33 E N -0.606 119.595 120.200 0.003 0.000 2.501 33 E HA 0.320 4.670 4.350 -0.000 0.000 0.201 33 E C 1.761 178.360 176.600 -0.001 0.000 1.016 33 E CA 0.325 56.726 56.400 0.001 0.000 0.920 33 E CB 0.034 29.731 29.700 -0.004 0.000 1.023 33 E HN 0.547 nan 8.360 nan 0.000 0.474 34 A N 2.434 125.252 122.820 -0.003 0.000 1.923 34 A HA -0.365 3.955 4.320 -0.000 0.000 0.222 34 A C 1.886 179.472 177.584 0.003 0.000 1.258 34 A CA 2.352 54.385 52.037 -0.007 0.000 0.670 34 A CB -0.910 18.093 19.000 0.006 0.000 0.834 34 A HN 0.330 nan 8.150 nan 0.000 0.470 35 N N -1.029 117.679 118.700 0.013 0.000 2.244 35 N HA -0.113 4.627 4.740 -0.000 0.000 0.183 35 N C 1.744 177.271 175.510 0.027 0.000 1.016 35 N CA 1.227 54.290 53.050 0.022 0.000 0.866 35 N CB -0.114 38.386 38.487 0.021 0.000 0.980 35 N HN 0.572 nan 8.380 nan 0.000 0.430 36 K N 0.879 121.292 120.400 0.023 0.000 2.062 36 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 36 K C 2.052 178.676 176.600 0.039 0.000 1.051 36 K CA 0.516 56.820 56.287 0.029 0.000 0.941 36 K CB -0.090 32.424 32.500 0.022 0.000 0.719 36 K HN 0.122 nan 8.250 nan 0.000 0.440 37 R N 1.574 122.093 120.500 0.033 0.000 2.097 37 R HA -0.160 4.180 4.340 -0.000 0.000 0.236 37 R C 2.306 178.649 176.300 0.071 0.000 1.135 37 R CA 1.484 57.610 56.100 0.044 0.000 0.934 37 R CB -0.428 29.876 30.300 0.006 0.000 0.846 37 R HN 0.101 nan 8.270 nan 0.000 0.431 38 L N 0.601 121.860 121.223 0.060 0.000 2.012 38 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 38 L C 2.296 179.225 176.870 0.100 0.000 1.073 38 L CA 1.475 56.376 54.840 0.102 0.000 0.748 38 L CB -0.636 41.475 42.059 0.087 0.000 0.891 38 L HN 0.297 nan 8.230 nan 0.000 0.431 39 D N 0.095 120.538 120.400 0.071 0.000 2.133 39 D HA -0.205 4.435 4.640 -0.000 0.000 0.195 39 D C 2.208 178.551 176.300 0.071 0.000 0.997 39 D CA 1.614 55.651 54.000 0.063 0.000 0.840 39 D CB -0.044 40.784 40.800 0.047 0.000 0.947 39 D HN 0.347 nan 8.370 nan 0.000 0.452 40 A N 0.744 123.611 122.820 0.078 0.000 1.869 40 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 40 A C 2.631 180.279 177.584 0.106 0.000 1.203 40 A CA 1.933 54.025 52.037 0.091 0.000 0.638 40 A CB -1.007 18.054 19.000 0.101 0.000 0.831 40 A HN 0.171 nan 8.150 nan 0.000 0.450 41 V N 0.750 120.741 119.914 0.129 0.000 2.287 41 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 41 V C 2.495 178.647 176.094 0.097 0.000 1.053 41 V CA 2.507 64.890 62.300 0.139 0.000 1.027 41 V CB -1.120 30.840 31.823 0.227 0.000 0.646 41 V HN 0.800 nan 8.190 nan 0.000 0.447 42 N N 0.140 118.895 118.700 0.091 0.000 2.120 42 N HA -0.184 4.556 4.740 -0.000 0.000 0.188 42 N C 1.970 177.509 175.510 0.049 0.000 1.024 42 N CA 1.734 54.821 53.050 0.063 0.000 0.852 42 N CB -0.185 38.339 38.487 0.061 0.000 1.003 42 N HN 0.378 nan 8.380 nan 0.000 0.424 43 R N -0.221 120.311 120.500 0.054 0.000 2.066 43 R HA 0.056 4.396 4.340 -0.000 0.000 0.232 43 R C 2.297 178.625 176.300 0.047 0.000 1.131 43 R CA 1.381 57.508 56.100 0.045 0.000 0.955 43 R CB -0.350 29.977 30.300 0.045 0.000 0.851 43 R HN 0.318 nan 8.270 nan 0.000 0.432 44 I N 0.169 120.777 120.570 0.064 0.000 2.179 44 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 44 I C 2.142 178.285 176.117 0.043 0.000 1.088 44 I CA 1.478 62.820 61.300 0.070 0.000 1.357 44 I CB -0.502 37.565 38.000 0.113 0.000 1.051 44 I HN 0.206 nan 8.210 nan 0.000 0.409 45 T N 0.880 115.452 114.554 0.029 0.000 2.684 45 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 45 T C 1.886 176.589 174.700 0.005 0.000 1.036 45 T CA 1.562 63.663 62.100 0.002 0.000 1.148 45 T CB -0.373 68.491 68.868 -0.006 0.000 0.863 45 T HN 0.490 nan 8.240 nan 0.000 0.436 46 A N 0.993 123.822 122.820 0.015 0.000 2.248 46 A HA 0.028 4.348 4.320 -0.000 0.000 0.210 46 A C 1.512 179.103 177.584 0.011 0.000 1.174 46 A CA 0.939 52.983 52.037 0.012 0.000 0.750 46 A CB -0.498 18.512 19.000 0.016 0.000 0.780 46 A HN 0.595 nan 8.150 nan 0.000 0.478 47 N N -1.597 117.111 118.700 0.014 0.000 2.299 47 N HA 0.367 5.107 4.740 -0.000 0.000 0.246 47 N C 1.175 176.692 175.510 0.012 0.000 1.254 47 N CA 0.425 53.482 53.050 0.013 0.000 0.879 47 N CB 0.612 39.109 38.487 0.016 0.000 1.214 47 N HN 0.310 nan 8.380 nan 0.000 0.510 48 A N 0.414 123.238 122.820 0.008 0.000 1.898 48 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 48 A C 2.198 179.786 177.584 0.007 0.000 1.181 48 A CA 1.888 53.928 52.037 0.006 0.000 0.620 48 A CB -0.539 18.453 19.000 -0.013 0.000 0.819 48 A HN 0.372 nan 8.150 nan 0.000 0.442 49 S N -1.267 114.435 115.700 0.003 0.000 2.436 49 S HA -0.092 4.378 4.470 -0.000 0.000 0.228 49 S C 1.789 176.394 174.600 0.008 0.000 1.014 49 S CA 1.523 59.727 58.200 0.006 0.000 0.950 49 S CB -0.855 62.348 63.200 0.005 0.000 0.784 49 S HN 0.465 nan 8.310 nan 0.000 0.504 50 T N 2.696 117.254 114.554 0.006 0.000 2.674 50 T HA -0.029 4.321 4.350 -0.000 0.000 0.265 50 T C 1.931 176.631 174.700 0.001 0.000 1.039 50 T CA 1.451 63.553 62.100 0.004 0.000 1.150 50 T CB -0.612 68.257 68.868 0.003 0.000 0.864 50 T HN 0.260 nan 8.240 nan 0.000 0.427 51 V N 1.370 121.287 119.914 0.006 0.000 2.252 51 V HA -0.199 3.921 4.120 -0.000 0.000 0.249 51 V C 2.643 178.739 176.094 0.003 0.000 1.056 51 V CA 1.638 63.941 62.300 0.006 0.000 1.022 51 V CB -0.849 30.992 31.823 0.029 0.000 0.641 51 V HN 0.308 nan 8.190 nan 0.000 0.445 52 V N 0.873 120.794 119.914 0.011 0.000 2.220 52 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 52 V C 2.754 178.843 176.094 -0.009 0.000 1.049 52 V CA 2.632 64.936 62.300 0.007 0.000 1.003 52 V CB -1.121 30.711 31.823 0.016 0.000 0.634 52 V HN 0.776 nan 8.190 nan 0.000 0.444 53 S N 0.808 116.509 115.700 0.002 0.000 2.353 53 S HA -0.274 4.196 4.470 -0.000 0.000 0.222 53 S C 1.854 176.446 174.600 -0.013 0.000 1.035 53 S CA 1.871 60.076 58.200 0.008 0.000 1.025 53 S CB -0.842 62.371 63.200 0.021 0.000 0.902 53 S HN 0.588 nan 8.310 nan 0.000 0.440 54 N N 2.982 121.671 118.700 -0.017 0.000 2.036 54 N HA -0.040 4.700 4.740 -0.000 0.000 0.195 54 N C 2.093 177.565 175.510 -0.064 0.000 1.037 54 N CA 1.746 54.779 53.050 -0.029 0.000 0.855 54 N CB -1.275 37.197 38.487 -0.025 0.000 1.033 54 N HN 0.641 nan 8.380 nan 0.000 0.423 55 A N 1.030 123.806 122.820 -0.073 0.000 1.892 55 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 55 A C 2.406 179.869 177.584 -0.202 0.000 1.188 55 A CA 2.438 54.409 52.037 -0.110 0.000 0.631 55 A CB -1.089 17.863 19.000 -0.080 0.000 0.822 55 A HN 0.361 nan 8.150 nan 0.000 0.447 56 A N -0.441 122.247 122.820 -0.221 0.000 1.865 56 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 56 A C 2.271 179.491 177.584 -0.606 0.000 1.191 56 A CA 2.035 53.792 52.037 -0.467 0.000 0.623 56 A CB -0.594 18.287 19.000 -0.199 0.000 0.826 56 A HN 0.588 nan 8.150 nan 0.000 0.444 57 R N -0.426 119.961 120.500 -0.187 0.000 2.080 57 R HA -0.152 4.188 4.340 -0.000 0.000 0.236 57 R C 2.347 178.599 176.300 -0.080 0.000 1.137 57 R CA 1.743 57.828 56.100 -0.026 0.000 0.943 57 R CB -0.536 29.785 30.300 0.035 0.000 0.846 57 R HN 0.436 nan 8.270 nan 0.000 0.431 58 A N 1.218 123.973 122.820 -0.107 0.000 1.917 58 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 58 A C 2.081 179.595 177.584 -0.117 0.000 1.182 58 A CA 1.674 53.660 52.037 -0.085 0.000 0.633 58 A CB -0.779 18.174 19.000 -0.078 0.000 0.819 58 A HN 0.440 nan 8.150 nan 0.000 0.448 59 L N -1.464 119.609 121.223 -0.251 0.000 2.046 59 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 59 L C 2.097 178.885 176.870 -0.138 0.000 1.077 59 L CA 2.016 56.693 54.840 -0.272 0.000 0.747 59 L CB -0.787 40.992 42.059 -0.467 0.000 0.896 59 L HN 0.333 nan 8.230 nan 0.000 0.432 60 F N -0.137 119.814 119.950 0.001 0.000 2.259 60 F HA 0.092 4.619 4.527 0.000 0.000 0.298 60 F C 2.538 178.340 175.800 0.003 0.000 1.088 60 F CA 0.633 58.636 58.000 0.004 0.000 1.358 60 F CB -1.656 37.350 39.000 0.010 0.000 1.040 60 F HN 0.179 nan 8.300 nan 0.000 0.505 61 A N -0.150 122.764 122.820 0.157 0.000 1.902 61 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 61 A C 2.167 179.787 177.584 0.059 0.000 1.181 61 A CA 1.847 53.937 52.037 0.089 0.000 0.623 61 A CB -0.879 18.151 19.000 0.051 0.000 0.818 61 A HN 0.384 nan 8.150 nan 0.000 0.443 62 E N -0.897 119.326 120.200 0.039 0.000 2.268 62 E HA -0.087 4.263 4.350 -0.000 0.000 0.195 62 E C 0.416 177.037 176.600 0.035 0.000 0.995 62 E CA 0.743 57.155 56.400 0.020 0.000 0.836 62 E CB 0.054 29.750 29.700 -0.007 0.000 0.763 62 E HN 0.676 nan 8.360 nan 0.000 0.491 63 Q N -0.893 118.948 119.800 0.069 0.000 3.394 63 Q HA 0.136 4.476 4.340 -0.000 0.000 0.285 63 Q C -2.268 173.793 176.000 0.101 0.000 0.866 63 Q CA -1.328 54.519 55.803 0.074 0.000 0.844 63 Q CB 1.627 30.408 28.738 0.073 0.000 1.472 63 Q HN 0.128 nan 8.270 nan 0.000 0.401 64 P HA -0.239 nan 4.420 nan 0.000 0.220 64 P C 1.469 178.787 177.300 0.031 0.000 1.148 64 P CA 1.109 64.243 63.100 0.057 0.000 0.803 64 P CB 0.242 31.961 31.700 0.031 0.000 0.782 65 Q N 0.320 120.135 119.800 0.026 0.000 2.248 65 Q HA -0.167 4.173 4.340 -0.000 0.000 0.208 65 Q C 1.912 177.918 176.000 0.010 0.000 0.984 65 Q CA 1.525 57.331 55.803 0.006 0.000 0.875 65 Q CB -1.583 27.157 28.738 0.004 0.000 0.910 65 Q HN 0.305 nan 8.270 nan 0.000 0.433 66 L N 0.711 121.962 121.223 0.047 0.000 2.083 66 L HA -0.100 4.240 4.340 -0.000 0.000 0.209 66 L C 2.407 179.267 176.870 -0.017 0.000 1.083 66 L CA 1.543 56.416 54.840 0.054 0.000 0.752 66 L CB -0.363 41.799 42.059 0.172 0.000 0.899 66 L HN 0.346 nan 8.230 nan 0.000 0.433 67 I N -4.158 116.377 120.570 -0.058 0.000 4.154 67 I HA 0.374 4.544 4.170 -0.000 0.000 0.334 67 I C 1.054 177.151 176.117 -0.032 0.000 1.371 67 I CA -0.559 60.679 61.300 -0.103 0.000 1.110 67 I CB -0.029 37.804 38.000 -0.278 0.000 1.085 67 I HN -0.082 nan 8.210 nan 0.000 0.398 68 A N 2.900 125.683 122.820 -0.062 0.000 2.531 68 A HA 0.332 4.652 4.320 -0.000 0.000 0.236 68 A C -2.227 175.171 177.584 -0.311 0.000 1.062 68 A CA -0.683 51.276 52.037 -0.130 0.000 0.760 68 A CB -0.819 18.120 19.000 -0.102 0.000 0.995 68 A HN 0.160 nan 8.150 nan 0.000 0.501 69 P HA 0.204 nan 4.420 nan 0.000 0.263 69 P C 1.118 178.054 177.300 -0.606 0.000 1.175 69 P CA 1.908 64.208 63.100 -1.334 0.000 0.761 69 P CB 0.527 31.634 31.700 -0.989 0.000 0.794 70 G N 1.535 110.064 108.800 -0.453 0.000 2.234 70 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.235 70 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.235 70 G C 0.633 175.514 174.900 -0.032 0.000 0.997 70 G CA -0.150 44.873 45.100 -0.129 0.000 0.623 70 G HN 0.891 nan 8.290 nan 0.000 0.514 71 G N -0.542 108.238 108.800 -0.033 0.000 2.599 71 G HA2 0.420 4.380 3.960 -0.000 0.000 0.264 71 G HA3 0.420 4.380 3.960 -0.000 0.000 0.264 71 G C 0.782 175.721 174.900 0.065 0.000 1.200 71 G CA 0.460 45.569 45.100 0.015 0.000 0.896 71 G HN 0.292 nan 8.290 nan 0.000 0.536 72 N N -0.122 118.605 118.700 0.045 0.000 2.459 72 N HA -0.052 4.688 4.740 -0.000 0.000 0.181 72 N C 1.710 177.247 175.510 0.046 0.000 1.046 72 N CA 0.689 53.767 53.050 0.047 0.000 0.904 72 N CB 0.057 38.561 38.487 0.029 0.000 0.964 72 N HN 0.434 nan 8.380 nan 0.000 0.444 73 A N -0.372 122.466 122.820 0.029 0.000 2.465 73 A HA 0.096 4.416 4.320 -0.000 0.000 0.255 73 A C -0.094 177.458 177.584 -0.053 0.000 1.274 73 A CA -0.509 51.512 52.037 -0.028 0.000 0.920 73 A CB -0.176 18.769 19.000 -0.092 0.000 1.033 73 A HN 0.386 nan 8.150 nan 0.000 0.516 74 Y N 0.876 121.114 120.300 -0.104 0.000 2.301 74 Y HA 0.449 4.999 4.550 -0.000 0.000 0.328 74 Y C 0.303 176.165 175.900 -0.063 0.000 1.242 74 Y CA -0.309 57.734 58.100 -0.095 0.000 1.323 74 Y CB 0.636 39.053 38.460 -0.072 0.000 1.266 74 Y HN 1.057 nan 8.280 nan 0.000 0.527 75 A N 2.783 124.973 122.820 -1.050 0.000 2.435 75 A HA -0.126 4.194 4.320 -0.000 0.000 0.686 75 A C 0.881 178.266 177.584 -0.332 0.000 0.138 75 A CA 0.277 51.919 52.037 -0.658 0.000 0.024 75 A CB -1.890 16.892 19.000 -0.362 0.000 3.974 75 A HN 0.999 nan 8.150 nan 0.000 0.548 76 S N 0.973 116.521 115.700 -0.253 0.000 2.359 76 S HA -0.241 4.229 4.470 -0.000 0.000 0.223 76 S C 1.595 176.138 174.600 -0.095 0.000 1.039 76 S CA 2.151 60.264 58.200 -0.145 0.000 1.042 76 S CB -0.451 62.684 63.200 -0.109 0.000 0.915 76 S HN 1.160 nan 8.310 nan 0.000 0.439 77 D N 0.609 120.958 120.400 -0.085 0.000 2.268 77 D HA -0.231 4.409 4.640 -0.000 0.000 0.189 77 D C 2.187 178.467 176.300 -0.033 0.000 1.010 77 D CA 1.825 55.795 54.000 -0.049 0.000 0.862 77 D CB 0.005 40.776 40.800 -0.048 0.000 0.943 77 D HN 0.308 nan 8.370 nan 0.000 0.451 78 R N -1.149 119.322 120.500 -0.049 0.000 2.062 78 R HA -0.025 4.315 4.340 -0.000 0.000 0.226 78 R C 2.347 178.642 176.300 -0.009 0.000 1.125 78 R CA 1.087 57.178 56.100 -0.016 0.000 0.966 78 R CB -0.448 29.844 30.300 -0.014 0.000 0.861 78 R HN 0.294 nan 8.270 nan 0.000 0.433 79 M N 1.435 121.004 119.600 -0.052 0.000 2.089 79 M HA -0.207 4.273 4.480 -0.000 0.000 0.257 79 M C 2.152 178.466 176.300 0.023 0.000 1.071 79 M CA 2.046 57.322 55.300 -0.040 0.000 1.096 79 M CB -0.457 32.083 32.600 -0.101 0.000 1.330 79 M HN 0.164 nan 8.290 nan 0.000 0.403 80 A N -0.422 122.401 122.820 0.006 0.000 1.858 80 A HA 0.051 4.371 4.320 -0.000 0.000 0.216 80 A C 2.421 180.030 177.584 0.042 0.000 1.190 80 A CA 2.377 54.427 52.037 0.023 0.000 0.617 80 A CB -1.616 17.387 19.000 0.005 0.000 0.827 80 A HN 0.705 nan 8.150 nan 0.000 0.443 81 A N -0.981 121.863 122.820 0.040 0.000 1.927 81 A HA -0.292 4.028 4.320 -0.000 0.000 0.220 81 A C 2.455 180.093 177.584 0.089 0.000 1.185 81 A CA 2.097 54.171 52.037 0.061 0.000 0.639 81 A CB -1.474 17.562 19.000 0.060 0.000 0.820 81 A HN 0.926 nan 8.150 nan 0.000 0.451 82 C N -0.705 118.654 119.300 0.098 0.000 2.476 82 C HA 0.064 4.524 4.460 -0.000 0.000 0.278 82 C C 2.598 177.668 174.990 0.133 0.000 1.274 82 C CA 0.953 60.050 59.018 0.130 0.000 1.713 82 C CB -1.563 26.278 27.740 0.169 0.000 2.039 82 C HN 0.587 nan 8.230 nan 0.000 0.484 83 L N 0.769 122.074 121.223 0.137 0.000 2.013 83 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 83 L C 3.078 179.993 176.870 0.075 0.000 1.073 83 L CA 2.107 57.011 54.840 0.106 0.000 0.753 83 L CB -0.949 41.169 42.059 0.099 0.000 0.890 83 L HN 0.414 nan 8.230 nan 0.000 0.432 84 R N 0.223 120.765 120.500 0.070 0.000 2.119 84 R HA -0.229 4.111 4.340 -0.000 0.000 0.246 84 R C 1.819 178.163 176.300 0.072 0.000 1.146 84 R CA 2.355 58.491 56.100 0.059 0.000 0.962 84 R CB -0.288 30.046 30.300 0.056 0.000 0.863 84 R HN 0.394 nan 8.270 nan 0.000 0.442 85 D N -0.274 120.186 120.400 0.100 0.000 2.123 85 D HA -0.132 4.508 4.640 -0.000 0.000 0.200 85 D C 2.038 178.402 176.300 0.108 0.000 0.976 85 D CA 1.001 55.077 54.000 0.127 0.000 0.831 85 D CB -0.113 40.807 40.800 0.200 0.000 0.974 85 D HN 0.150 nan 8.370 nan 0.000 0.469 86 M N 0.456 120.109 119.600 0.088 0.000 2.082 86 M HA -0.188 4.292 4.480 -0.000 0.000 0.258 86 M C 2.209 178.542 176.300 0.055 0.000 1.071 86 M CA 1.418 56.758 55.300 0.066 0.000 1.103 86 M CB -1.092 31.532 32.600 0.040 0.000 1.307 86 M HN 0.143 nan 8.290 nan 0.000 0.409 87 E N 0.494 120.718 120.200 0.040 0.000 2.085 87 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 87 E C 2.033 178.627 176.600 -0.010 0.000 0.994 87 E CA 1.284 57.691 56.400 0.011 0.000 0.801 87 E CB -0.067 29.637 29.700 0.006 0.000 0.743 87 E HN 0.467 nan 8.360 nan 0.000 0.453 88 I N 0.617 121.204 120.570 0.028 0.000 2.142 88 I HA -0.308 3.862 4.170 -0.000 0.000 0.240 88 I C 2.386 178.560 176.117 0.096 0.000 1.078 88 I CA 1.076 62.411 61.300 0.059 0.000 1.343 88 I CB -0.212 37.867 38.000 0.132 0.000 1.046 88 I HN 0.200 nan 8.210 nan 0.000 0.405 89 I N 0.074 120.699 120.570 0.092 0.000 2.151 89 I HA -0.330 3.840 4.170 -0.000 0.000 0.243 89 I C 2.505 178.610 176.117 -0.020 0.000 1.080 89 I CA 1.352 62.694 61.300 0.070 0.000 1.339 89 I CB -0.344 37.700 38.000 0.072 0.000 1.039 89 I HN 0.248 nan 8.210 nan 0.000 0.409 90 L N 0.892 122.097 121.223 -0.030 0.000 2.046 90 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 90 L C 2.648 179.398 176.870 -0.200 0.000 1.077 90 L CA 1.749 56.542 54.840 -0.079 0.000 0.747 90 L CB -0.571 41.497 42.059 0.014 0.000 0.896 90 L HN 0.084 nan 8.230 nan 0.000 0.432 91 R N -1.834 118.504 120.500 -0.271 0.000 2.096 91 R HA -0.248 4.092 4.340 -0.000 0.000 0.240 91 R C 2.276 178.045 176.300 -0.885 0.000 1.139 91 R CA 2.307 58.052 56.100 -0.591 0.000 0.952 91 R CB -0.544 29.367 30.300 -0.649 0.000 0.854 91 R HN 0.430 nan 8.270 nan 0.000 0.436 92 Y N -0.461 119.542 120.300 -0.494 0.000 2.314 92 Y HA -0.115 4.435 4.550 -0.000 0.000 0.293 92 Y C 2.208 177.940 175.900 -0.280 0.000 1.129 92 Y CA 0.927 58.813 58.100 -0.357 0.000 1.201 92 Y CB -0.046 38.322 38.460 -0.153 0.000 0.999 92 Y HN -0.095 nan 8.280 nan 0.000 0.541 93 V N -0.291 119.510 119.914 -0.189 0.000 2.343 93 V HA -0.314 3.806 4.120 -0.000 0.000 0.247 93 V C 2.519 178.486 176.094 -0.211 0.000 1.051 93 V CA 2.410 64.539 62.300 -0.285 0.000 1.036 93 V CB -1.226 30.230 31.823 -0.611 0.000 0.654 93 V HN 0.622 nan 8.190 nan 0.000 0.451 94 T N -2.321 112.108 114.554 -0.207 0.000 2.867 94 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 94 T C 1.843 176.565 174.700 0.037 0.000 1.057 94 T CA 1.410 63.459 62.100 -0.085 0.000 1.136 94 T CB -0.483 68.324 68.868 -0.102 0.000 0.874 94 T HN 0.386 nan 8.240 nan 0.000 0.466 95 Y N 2.391 122.629 120.300 -0.104 0.000 2.097 95 Y HA 0.138 4.688 4.550 -0.000 0.000 0.282 95 Y C 3.208 179.087 175.900 -0.034 0.000 1.152 95 Y CA 0.164 58.223 58.100 -0.069 0.000 1.136 95 Y CB -1.586 36.822 38.460 -0.087 0.000 0.975 95 Y HN 0.361 nan 8.280 nan 0.000 0.498 96 A N -0.175 122.628 122.820 -0.029 0.000 1.917 96 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 96 A C 2.562 179.940 177.584 -0.344 0.000 1.182 96 A CA 2.302 54.109 52.037 -0.382 0.000 0.633 96 A CB -1.285 17.150 19.000 -0.942 0.000 0.819 96 A HN 0.260 nan 8.150 nan 0.000 0.448 97 V N -1.390 118.450 119.914 -0.122 0.000 2.295 97 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 97 V C 2.288 178.488 176.094 0.177 0.000 1.049 97 V CA 2.202 64.604 62.300 0.169 0.000 1.024 97 V CB -0.933 31.023 31.823 0.222 0.000 0.648 97 V HN 0.660 nan 8.190 nan 0.000 0.447 98 F N 1.260 121.233 119.950 0.040 0.000 2.171 98 F HA -0.153 4.374 4.527 0.000 0.000 0.300 98 F C 2.147 177.965 175.800 0.031 0.000 1.090 98 F CA 1.616 59.644 58.000 0.047 0.000 1.293 98 F CB -0.234 38.803 39.000 0.062 0.000 1.013 98 F HN 0.082 nan 8.300 nan 0.000 0.486 99 A N -0.187 122.725 122.820 0.153 0.000 2.081 99 A HA 0.310 4.630 4.320 -0.000 0.000 0.214 99 A C 1.768 179.332 177.584 -0.033 0.000 1.158 99 A CA 0.717 52.777 52.037 0.039 0.000 0.724 99 A CB -1.252 17.816 19.000 0.112 0.000 0.826 99 A HN 0.955 nan 8.150 nan 0.000 0.463 100 G N -0.569 108.234 108.800 0.005 0.000 2.272 100 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.280 100 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.280 100 G C -0.328 174.618 174.900 0.076 0.000 1.067 100 G CA 0.534 45.661 45.100 0.046 0.000 0.902 100 G HN 0.763 nan 8.290 nan 0.000 0.500 101 D N -1.626 118.813 120.400 0.065 0.000 2.787 101 D HA 0.444 5.084 4.640 -0.000 0.000 0.215 101 D C 0.915 177.214 176.300 -0.002 0.000 1.246 101 D CA 0.156 54.213 54.000 0.095 0.000 0.798 101 D CB 0.904 41.769 40.800 0.108 0.000 1.649 101 D HN 0.496 nan 8.370 nan 0.000 0.507 102 A N 2.146 125.023 122.820 0.095 0.000 2.119 102 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 102 A C 2.009 179.604 177.584 0.019 0.000 1.153 102 A CA 1.756 53.810 52.037 0.029 0.000 0.692 102 A CB -0.363 18.769 19.000 0.220 0.000 0.799 102 A HN 0.622 nan 8.150 nan 0.000 0.458 103 S N 1.028 116.770 115.700 0.070 0.000 2.369 103 S HA -0.232 4.238 4.470 -0.000 0.000 0.225 103 S C 2.153 176.753 174.600 -0.000 0.000 1.043 103 S CA 1.699 59.931 58.200 0.054 0.000 1.074 103 S CB -1.134 62.127 63.200 0.102 0.000 0.962 103 S HN 1.073 nan 8.310 nan 0.000 0.433 104 A N 2.220 125.048 122.820 0.013 0.000 1.915 104 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 104 A C 2.328 179.946 177.584 0.058 0.000 1.198 104 A CA 2.077 54.152 52.037 0.064 0.000 0.647 104 A CB -1.123 17.962 19.000 0.143 0.000 0.825 104 A HN 0.628 nan 8.150 nan 0.000 0.456 105 L N -0.531 120.712 121.223 0.034 0.000 1.994 105 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 105 L C 2.281 179.089 176.870 -0.103 0.000 1.071 105 L CA 2.511 57.329 54.840 -0.037 0.000 0.745 105 L CB -0.685 41.346 42.059 -0.047 0.000 0.892 105 L HN 0.374 nan 8.230 nan 0.000 0.431 106 E N 0.229 120.399 120.200 -0.049 0.000 2.070 106 E HA -0.224 4.126 4.350 -0.000 0.000 0.197 106 E C 1.910 178.462 176.600 -0.081 0.000 1.004 106 E CA 1.759 58.133 56.400 -0.044 0.000 0.805 106 E CB -0.390 29.312 29.700 0.004 0.000 0.744 106 E HN 0.639 nan 8.360 nan 0.000 0.451 107 D N -0.235 120.115 120.400 -0.085 0.000 2.162 107 D HA -0.032 4.608 4.640 -0.000 0.000 0.205 107 D C 1.707 177.926 176.300 -0.134 0.000 0.964 107 D CA 0.713 54.658 54.000 -0.092 0.000 0.847 107 D CB -0.111 40.639 40.800 -0.083 0.000 0.988 107 D HN 0.130 nan 8.370 nan 0.000 0.480 108 R N -0.657 119.726 120.500 -0.196 0.000 2.334 108 R HA 0.241 4.581 4.340 -0.000 0.000 0.216 108 R C 1.206 177.201 176.300 -0.508 0.000 0.905 108 R CA -0.005 55.935 56.100 -0.267 0.000 1.064 108 R CB 0.577 30.787 30.300 -0.150 0.000 1.046 108 R HN 0.189 nan 8.270 nan 0.000 0.508 109 C N -1.032 117.960 119.300 -0.513 0.000 2.947 109 C HA 0.272 4.732 4.460 -0.000 0.000 0.453 109 C C 1.898 176.726 174.990 -0.271 0.000 1.467 109 C CA -0.180 58.515 59.018 -0.538 0.000 2.442 109 C CB -0.236 26.998 27.740 -0.843 0.000 2.794 109 C HN 0.343 nan 8.230 nan 0.000 0.543 110 L N 1.918 123.022 121.223 -0.199 0.000 2.209 110 L HA 0.109 4.449 4.340 -0.000 0.000 0.207 110 L C 0.597 177.412 176.870 -0.093 0.000 1.094 110 L CA 0.732 55.505 54.840 -0.110 0.000 0.790 110 L CB -0.759 41.263 42.059 -0.062 0.000 0.932 110 L HN 0.485 nan 8.230 nan 0.000 0.447 111 N N 0.791 119.432 118.700 -0.099 0.000 2.452 111 N HA 0.183 4.923 4.740 -0.000 0.000 0.266 111 N C 0.944 176.404 175.510 -0.083 0.000 1.175 111 N CA 1.106 54.112 53.050 -0.074 0.000 0.945 111 N CB 0.922 39.370 38.487 -0.065 0.000 1.063 111 N HN 0.310 nan 8.380 nan 0.000 0.472 112 G N 2.627 111.387 108.800 -0.067 0.000 2.225 112 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.254 112 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.254 112 G C 0.746 175.579 174.900 -0.111 0.000 0.988 112 G CA 0.444 45.499 45.100 -0.075 0.000 0.625 112 G HN 0.582 nan 8.290 nan 0.000 0.527 113 L N 1.315 122.455 121.223 -0.139 0.000 2.017 113 L HA 0.177 4.517 4.340 -0.000 0.000 0.208 113 L C 2.752 179.493 176.870 -0.215 0.000 1.073 113 L CA 3.047 57.740 54.840 -0.244 0.000 0.745 113 L CB -0.858 41.066 42.059 -0.225 0.000 0.894 113 L HN 0.472 nan 8.230 nan 0.000 0.432 114 R N -0.310 120.159 120.500 -0.052 0.000 2.133 114 R HA -0.245 4.095 4.340 -0.000 0.000 0.245 114 R C 2.032 178.351 176.300 0.031 0.000 1.137 114 R CA 2.260 58.384 56.100 0.040 0.000 0.947 114 R CB -0.375 29.949 30.300 0.040 0.000 0.865 114 R HN 0.597 nan 8.270 nan 0.000 0.437 115 E N -0.274 119.919 120.200 -0.012 0.000 2.106 115 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 115 E C 1.949 178.539 176.600 -0.017 0.000 0.984 115 E CA 1.744 58.140 56.400 -0.007 0.000 0.806 115 E CB -0.809 28.882 29.700 -0.014 0.000 0.750 115 E HN 0.395 nan 8.360 nan 0.000 0.458 116 T N 1.369 115.873 114.554 -0.082 0.000 2.622 116 T HA -0.166 4.184 4.350 -0.000 0.000 0.266 116 T C 1.737 176.429 174.700 -0.012 0.000 1.047 116 T CA 1.649 63.687 62.100 -0.104 0.000 1.159 116 T CB -0.558 68.171 68.868 -0.232 0.000 0.863 116 T HN 0.109 nan 8.240 nan 0.000 0.422 117 Y N 1.500 121.806 120.300 0.010 0.000 2.151 117 Y HA -0.137 4.413 4.550 -0.000 0.000 0.284 117 Y C 3.094 179.003 175.900 0.015 0.000 1.166 117 Y CA 0.463 58.572 58.100 0.015 0.000 1.163 117 Y CB -1.245 37.226 38.460 0.018 0.000 0.974 117 Y HN 0.145 nan 8.280 nan 0.000 0.511 118 S N -0.528 115.273 115.700 0.168 0.000 2.353 118 S HA -0.256 4.214 4.470 -0.000 0.000 0.222 118 S C 2.368 177.012 174.600 0.072 0.000 1.035 118 S CA 1.298 59.557 58.200 0.098 0.000 1.025 118 S CB -0.664 62.575 63.200 0.065 0.000 0.902 118 S HN 0.514 nan 8.310 nan 0.000 0.440 119 A N 0.804 123.659 122.820 0.058 0.000 1.908 119 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 119 A C 2.103 179.719 177.584 0.054 0.000 1.181 119 A CA 1.493 53.555 52.037 0.043 0.000 0.627 119 A CB -0.683 18.333 19.000 0.026 0.000 0.818 119 A HN 0.543 nan 8.150 nan 0.000 0.445 120 L N -1.766 119.505 121.223 0.080 0.000 2.240 120 L HA 0.147 4.487 4.340 -0.000 0.000 0.211 120 L C 1.761 178.676 176.870 0.075 0.000 1.106 120 L CA 0.727 55.617 54.840 0.084 0.000 0.793 120 L CB -0.247 41.887 42.059 0.124 0.000 0.927 120 L HN 0.613 nan 8.230 nan 0.000 0.446 121 G N 0.011 108.859 108.800 0.079 0.000 2.132 121 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.228 121 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.228 121 G C 0.208 175.135 174.900 0.046 0.000 1.000 121 G CA 0.130 45.264 45.100 0.056 0.000 0.693 121 G HN 0.228 nan 8.290 nan 0.000 0.515 122 T N 2.872 117.465 114.554 0.065 0.000 2.794 122 T HA 0.491 4.841 4.350 -0.000 0.000 0.296 122 T C -1.861 172.781 174.700 -0.098 0.000 0.949 122 T CA -0.539 61.542 62.100 -0.033 0.000 1.101 122 T CB 1.833 70.645 68.868 -0.093 0.000 0.905 122 T HN 0.193 nan 8.240 nan 0.000 0.516 123 P HA 0.186 nan 4.420 nan 0.000 0.268 123 P C 1.262 178.477 177.300 -0.142 0.000 1.541 123 P CA -0.243 62.810 63.100 -0.079 0.000 1.093 123 P CB 0.329 32.004 31.700 -0.041 0.000 1.551 124 G N 4.095 112.818 108.800 -0.128 0.000 2.606 124 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.221 124 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.221 124 G C 1.682 176.547 174.900 -0.058 0.000 1.152 124 G CA 1.436 46.472 45.100 -0.106 0.000 0.765 124 G HN 0.519 nan 8.290 nan 0.000 0.595 125 S N 0.509 116.194 115.700 -0.026 0.000 2.374 125 S HA -0.177 4.293 4.470 -0.000 0.000 0.227 125 S C 2.435 177.020 174.600 -0.026 0.000 1.037 125 S CA 2.079 60.272 58.200 -0.012 0.000 1.024 125 S CB -0.687 62.510 63.200 -0.004 0.000 0.861 125 S HN 0.314 nan 8.310 nan 0.000 0.456 126 S N 1.718 117.392 115.700 -0.044 0.000 2.359 126 S HA -0.080 4.390 4.470 -0.000 0.000 0.224 126 S C 2.021 176.584 174.600 -0.061 0.000 1.035 126 S CA 1.404 59.578 58.200 -0.044 0.000 1.018 126 S CB -0.885 62.294 63.200 -0.035 0.000 0.876 126 S HN 0.475 nan 8.310 nan 0.000 0.448 127 V N 2.341 122.193 119.914 -0.104 0.000 2.317 127 V HA -0.295 3.825 4.120 -0.000 0.000 0.251 127 V C 2.661 178.744 176.094 -0.017 0.000 1.065 127 V CA 1.834 64.080 62.300 -0.089 0.000 1.049 127 V CB -1.419 30.304 31.823 -0.166 0.000 0.651 127 V HN 0.570 nan 8.190 nan 0.000 0.450 128 A N -0.390 122.428 122.820 -0.004 0.000 1.933 128 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 128 A C 2.402 179.995 177.584 0.014 0.000 1.175 128 A CA 2.095 54.148 52.037 0.027 0.000 0.628 128 A CB -0.646 18.370 19.000 0.028 0.000 0.814 128 A HN 0.356 nan 8.150 nan 0.000 0.444 129 V N -0.117 119.791 119.914 -0.011 0.000 2.307 129 V HA -0.158 3.962 4.120 -0.000 0.000 0.245 129 V C 2.844 178.916 176.094 -0.037 0.000 1.045 129 V CA 1.833 64.118 62.300 -0.024 0.000 1.024 129 V CB -1.518 30.285 31.823 -0.033 0.000 0.651 129 V HN 0.610 nan 8.190 nan 0.000 0.449 130 G N 0.218 108.987 108.800 -0.050 0.000 2.553 130 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 130 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 130 G C 1.691 176.589 174.900 -0.004 0.000 1.195 130 G CA 1.554 46.618 45.100 -0.060 0.000 0.779 130 G HN 0.363 nan 8.290 nan 0.000 0.577 131 V N 1.776 121.718 119.914 0.046 0.000 2.252 131 V HA -0.159 3.961 4.120 -0.000 0.000 0.249 131 V C 3.204 179.359 176.094 0.101 0.000 1.056 131 V CA 2.281 64.660 62.300 0.132 0.000 1.022 131 V CB -1.349 30.567 31.823 0.156 0.000 0.641 131 V HN 0.493 nan 8.190 nan 0.000 0.445 132 G N -0.293 108.531 108.800 0.040 0.000 2.513 132 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.219 132 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.219 132 G C 1.645 176.495 174.900 -0.084 0.000 1.160 132 G CA 1.311 46.399 45.100 -0.020 0.000 0.767 132 G HN 0.505 nan 8.290 nan 0.000 0.571 133 K N -0.470 119.888 120.400 -0.070 0.000 2.032 133 K HA 0.013 4.333 4.320 -0.000 0.000 0.209 133 K C 2.698 179.227 176.600 -0.118 0.000 1.048 133 K CA 1.401 57.634 56.287 -0.090 0.000 0.927 133 K CB -0.267 32.183 32.500 -0.083 0.000 0.712 133 K HN 0.282 nan 8.250 nan 0.000 0.441 134 M N 0.995 120.542 119.600 -0.089 0.000 2.149 134 M HA -0.210 4.270 4.480 -0.000 0.000 0.261 134 M C 2.320 178.395 176.300 -0.376 0.000 1.064 134 M CA 1.469 56.717 55.300 -0.088 0.000 1.102 134 M CB -0.151 32.511 32.600 0.102 0.000 1.369 134 M HN 0.067 nan 8.290 nan 0.000 0.408 135 K N 0.506 120.530 120.400 -0.627 0.000 2.103 135 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 135 K C 1.585 177.817 176.600 -0.612 0.000 1.048 135 K CA 1.597 57.155 56.287 -1.215 0.000 0.930 135 K CB -0.019 32.041 32.500 -0.735 0.000 0.716 135 K HN 0.442 nan 8.250 nan 0.000 0.444 136 E N -0.460 119.541 120.200 -0.333 0.000 2.076 136 E HA -0.099 4.251 4.350 -0.000 0.000 0.190 136 E C 1.906 178.407 176.600 -0.165 0.000 0.979 136 E CA 0.798 57.077 56.400 -0.202 0.000 0.807 136 E CB -0.006 29.614 29.700 -0.133 0.000 0.761 136 E HN 0.395 nan 8.360 nan 0.000 0.454 137 A N 1.381 124.107 122.820 -0.156 0.000 1.930 137 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 137 A C 2.338 179.870 177.584 -0.086 0.000 1.175 137 A CA 1.539 53.517 52.037 -0.098 0.000 0.627 137 A CB -0.574 18.383 19.000 -0.072 0.000 0.815 137 A HN 0.299 nan 8.150 nan 0.000 0.443 138 A N 0.058 122.800 122.820 -0.131 0.000 1.851 138 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 138 A C 2.195 179.749 177.584 -0.050 0.000 1.195 138 A CA 1.665 53.664 52.037 -0.063 0.000 0.622 138 A CB -0.796 18.167 19.000 -0.061 0.000 0.831 138 A HN 0.470 nan 8.150 nan 0.000 0.444 139 L N -0.833 120.322 121.223 -0.115 0.000 2.012 139 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 139 L C 3.141 179.988 176.870 -0.037 0.000 1.073 139 L CA 1.201 56.005 54.840 -0.061 0.000 0.748 139 L CB -0.629 41.377 42.059 -0.089 0.000 0.891 139 L HN 0.470 nan 8.230 nan 0.000 0.431 140 A N 0.078 122.868 122.820 -0.051 0.000 1.948 140 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 140 A C 2.201 179.776 177.584 -0.016 0.000 1.177 140 A CA 1.813 53.831 52.037 -0.032 0.000 0.636 140 A CB -0.718 18.259 19.000 -0.038 0.000 0.815 140 A HN 0.404 nan 8.150 nan 0.000 0.449 141 I N -0.337 120.226 120.570 -0.012 0.000 2.353 141 I HA -0.173 3.997 4.170 -0.000 0.000 0.248 141 I C 2.512 178.638 176.117 0.015 0.000 1.119 141 I CA 1.263 62.565 61.300 0.003 0.000 1.417 141 I CB -0.059 37.946 38.000 0.009 0.000 1.078 141 I HN 0.347 nan 8.210 nan 0.000 0.421 142 V N -0.242 119.685 119.914 0.021 0.000 2.453 142 V HA -0.130 3.990 4.120 -0.000 0.000 0.247 142 V C 1.774 177.880 176.094 0.020 0.000 1.048 142 V CA 1.817 64.136 62.300 0.032 0.000 1.049 142 V CB -0.644 31.210 31.823 0.051 0.000 0.672 142 V HN 0.396 nan 8.190 nan 0.000 0.457 143 N N 1.171 119.877 118.700 0.010 0.000 2.521 143 N HA 0.008 4.748 4.740 -0.000 0.000 0.188 143 N C 0.280 175.792 175.510 0.004 0.000 1.146 143 N CA 0.819 53.872 53.050 0.005 0.000 0.893 143 N CB -0.474 38.011 38.487 -0.003 0.000 0.975 143 N HN 0.789 nan 8.380 nan 0.000 0.451 144 D N 0.986 121.389 120.400 0.005 0.000 2.348 144 D HA 0.101 4.740 4.640 -0.000 0.000 0.253 144 D C -1.611 174.693 176.300 0.006 0.000 1.161 144 D CA -1.597 52.405 54.000 0.003 0.000 0.876 144 D CB 1.357 42.158 40.800 0.003 0.000 1.160 144 D HN -0.012 nan 8.370 nan 0.000 0.459 145 P HA 0.112 nan 4.420 nan 0.000 0.229 145 P C -0.209 177.094 177.300 0.006 0.000 1.160 145 P CA 0.100 63.203 63.100 0.005 0.000 0.777 145 P CB 0.062 31.764 31.700 0.003 0.000 0.814 146 A N 0.607 123.430 122.820 0.006 0.000 2.565 146 A HA 0.387 4.707 4.320 -0.000 0.000 0.237 146 A C 1.550 179.139 177.584 0.008 0.000 1.053 146 A CA 0.608 52.648 52.037 0.006 0.000 0.755 146 A CB -1.234 17.769 19.000 0.005 0.000 0.980 146 A HN 0.363 nan 8.150 nan 0.000 0.506 147 G N 0.767 109.572 108.800 0.008 0.000 2.283 147 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.280 147 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.280 147 G C -0.018 174.890 174.900 0.012 0.000 1.029 147 G CA 0.947 46.053 45.100 0.010 0.000 0.840 147 G HN 1.228 nan 8.290 nan 0.000 0.505 148 I N -1.130 119.447 120.570 0.012 0.000 2.994 148 I HA 0.453 4.623 4.170 -0.000 0.000 0.306 148 I C 0.313 176.437 176.117 0.012 0.000 1.195 148 I CA -0.903 60.405 61.300 0.013 0.000 1.001 148 I CB 1.872 39.882 38.000 0.016 0.000 1.244 148 I HN -0.004 nan 8.210 nan 0.000 0.437 149 T N 5.743 120.304 114.554 0.012 0.000 2.853 149 T HA 0.227 4.577 4.350 -0.000 0.000 0.298 149 T C -2.365 172.340 174.700 0.010 0.000 0.978 149 T CA -0.411 61.696 62.100 0.011 0.000 1.152 149 T CB 0.150 69.024 68.868 0.011 0.000 0.914 149 T HN 0.276 nan 8.240 nan 0.000 0.539 150 P HA 0.492 nan 4.420 nan 0.000 0.268 150 P C 0.092 177.396 177.300 0.007 0.000 1.204 150 P CA -0.032 63.072 63.100 0.007 0.000 0.768 150 P CB 0.675 32.378 31.700 0.005 0.000 0.842 151 G N 1.007 109.811 108.800 0.007 0.000 2.441 151 G HA2 0.339 4.299 3.960 -0.000 0.000 0.294 151 G HA3 0.339 4.299 3.960 -0.000 0.000 0.294 151 G C -1.985 172.918 174.900 0.006 0.000 1.393 151 G CA -0.651 44.453 45.100 0.006 0.000 0.796 151 G HN 0.472 nan 8.290 nan 0.000 0.494 152 D N -1.084 119.319 120.400 0.004 0.000 2.316 152 D HA 0.473 5.113 4.640 -0.000 0.000 0.245 152 D C 0.584 176.887 176.300 0.005 0.000 1.171 152 D CA -0.254 53.748 54.000 0.003 0.000 0.856 152 D CB 0.754 41.555 40.800 0.001 0.000 1.090 152 D HN 0.339 nan 8.370 nan 0.000 0.476 153 C N 3.043 122.346 119.300 0.006 0.000 2.863 153 C HA 0.125 4.585 4.460 -0.000 0.000 0.284 153 C C 2.140 177.134 174.990 0.006 0.000 1.426 153 C CA 0.043 59.066 59.018 0.009 0.000 1.782 153 C CB -1.548 26.201 27.740 0.015 0.000 2.554 153 C HN 0.784 nan 8.230 nan 0.000 0.566 154 S N 1.591 117.291 115.700 0.001 0.000 2.383 154 S HA -0.092 4.378 4.470 -0.000 0.000 0.227 154 S C 2.023 176.618 174.600 -0.008 0.000 1.026 154 S CA 1.343 59.541 58.200 -0.004 0.000 0.981 154 S CB -0.317 62.880 63.200 -0.006 0.000 0.818 154 S HN 0.600 nan 8.310 nan 0.000 0.472 155 A N 1.879 124.694 122.820 -0.008 0.000 1.902 155 A HA 0.089 4.409 4.320 -0.000 0.000 0.217 155 A C 2.248 179.822 177.584 -0.017 0.000 1.181 155 A CA 1.562 53.590 52.037 -0.015 0.000 0.623 155 A CB -0.928 18.064 19.000 -0.014 0.000 0.818 155 A HN 0.514 nan 8.150 nan 0.000 0.443 156 L N -0.158 121.064 121.223 -0.003 0.000 2.017 156 L HA -0.051 4.288 4.340 -0.000 0.000 0.208 156 L C 2.718 179.597 176.870 0.014 0.000 1.073 156 L CA 2.209 57.056 54.840 0.011 0.000 0.745 156 L CB -0.858 41.216 42.059 0.025 0.000 0.894 156 L HN 0.352 nan 8.230 nan 0.000 0.432 157 A N -1.618 121.211 122.820 0.014 0.000 1.958 157 A HA -0.291 4.029 4.320 -0.000 0.000 0.221 157 A C 2.541 180.124 177.584 -0.002 0.000 1.178 157 A CA 2.245 54.292 52.037 0.016 0.000 0.642 157 A CB -1.152 17.852 19.000 0.006 0.000 0.816 157 A HN 0.554 nan 8.150 nan 0.000 0.453 158 S N -1.189 114.497 115.700 -0.023 0.000 2.357 158 S HA -0.165 4.305 4.470 -0.000 0.000 0.221 158 S C 2.051 176.595 174.600 -0.093 0.000 1.031 158 S CA 1.405 59.578 58.200 -0.044 0.000 0.982 158 S CB -0.332 62.843 63.200 -0.041 0.000 0.853 158 S HN 0.683 nan 8.310 nan 0.000 0.458 159 E N 0.308 120.435 120.200 -0.122 0.000 2.058 159 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 159 E C 1.975 178.347 176.600 -0.381 0.000 0.997 159 E CA 1.580 57.816 56.400 -0.274 0.000 0.801 159 E CB -0.244 29.357 29.700 -0.165 0.000 0.746 159 E HN 0.609 nan 8.360 nan 0.000 0.450 160 I N 0.829 121.355 120.570 -0.074 0.000 2.226 160 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 160 I C 2.640 178.879 176.117 0.203 0.000 1.100 160 I CA 0.972 62.352 61.300 0.133 0.000 1.374 160 I CB -0.411 37.728 38.000 0.231 0.000 1.057 160 I HN 0.157 nan 8.210 nan 0.000 0.413 161 A N 1.199 124.080 122.820 0.102 0.000 1.892 161 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 161 A C 2.469 180.114 177.584 0.102 0.000 1.188 161 A CA 2.126 54.233 52.037 0.117 0.000 0.631 161 A CB -1.598 17.414 19.000 0.020 0.000 0.822 161 A HN 0.471 nan 8.150 nan 0.000 0.447 162 G N -1.276 107.485 108.800 -0.066 0.000 2.529 162 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.219 162 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.219 162 G C 1.433 176.321 174.900 -0.019 0.000 1.177 162 G CA 1.419 46.449 45.100 -0.116 0.000 0.773 162 G HN 0.532 nan 8.290 nan 0.000 0.573 163 Y N 0.071 120.415 120.300 0.074 0.000 2.145 163 Y HA 0.027 4.577 4.550 -0.000 0.000 0.286 163 Y C 2.603 178.489 175.900 -0.024 0.000 1.145 163 Y CA 0.490 58.589 58.100 -0.002 0.000 1.148 163 Y CB -1.128 37.293 38.460 -0.065 0.000 0.981 163 Y HN 0.180 nan 8.280 nan 0.000 0.507 164 F N 0.617 120.667 119.950 0.166 0.000 2.065 164 F HA -0.259 4.268 4.527 -0.000 0.000 0.298 164 F C 2.241 178.083 175.800 0.071 0.000 1.112 164 F CA 1.907 59.965 58.000 0.098 0.000 1.212 164 F CB -0.635 38.401 39.000 0.061 0.000 0.975 164 F HN 0.030 nan 8.300 nan 0.000 0.476 165 D N -0.030 120.515 120.400 0.242 0.000 2.123 165 D HA -0.182 4.458 4.640 -0.000 0.000 0.196 165 D C 2.376 178.741 176.300 0.108 0.000 0.992 165 D CA 1.399 55.482 54.000 0.139 0.000 0.833 165 D CB -0.439 40.413 40.800 0.087 0.000 0.954 165 D HN 0.363 nan 8.370 nan 0.000 0.455 166 R N 1.112 121.676 120.500 0.107 0.000 2.092 166 R HA 0.050 4.390 4.340 -0.000 0.000 0.231 166 R C 2.171 178.518 176.300 0.078 0.000 1.119 166 R CA 1.307 57.459 56.100 0.087 0.000 0.970 166 R CB -0.608 29.746 30.300 0.090 0.000 0.864 166 R HN 0.053 nan 8.270 nan 0.000 0.440 167 A N 2.043 124.913 122.820 0.083 0.000 1.892 167 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 167 A C 2.595 180.232 177.584 0.089 0.000 1.188 167 A CA 2.178 54.256 52.037 0.068 0.000 0.631 167 A CB -0.848 18.183 19.000 0.051 0.000 0.822 167 A HN 0.563 nan 8.150 nan 0.000 0.447 168 A N -0.448 122.437 122.820 0.107 0.000 1.898 168 A HA 0.198 4.518 4.320 -0.000 0.000 0.216 168 A C 2.495 180.123 177.584 0.074 0.000 1.181 168 A CA 2.021 54.114 52.037 0.094 0.000 0.620 168 A CB -0.997 18.059 19.000 0.094 0.000 0.819 168 A HN 1.147 nan 8.150 nan 0.000 0.442 169 A N -0.289 122.572 122.820 0.068 0.000 1.972 169 A HA 0.175 4.495 4.320 -0.000 0.000 0.219 169 A C 2.373 179.990 177.584 0.054 0.000 1.169 169 A CA 1.955 54.025 52.037 0.054 0.000 0.635 169 A CB -0.733 18.296 19.000 0.049 0.000 0.810 169 A HN 1.019 nan 8.150 nan 0.000 0.446 170 A N -0.515 122.340 122.820 0.058 0.000 2.021 170 A HA 0.365 4.685 4.320 -0.000 0.000 0.216 170 A C 1.391 179.014 177.584 0.065 0.000 1.163 170 A CA 1.102 53.168 52.037 0.047 0.000 0.676 170 A CB -0.859 18.160 19.000 0.032 0.000 0.818 170 A HN 1.007 nan 8.150 nan 0.000 0.453 171 V N -3.562 116.413 119.914 0.102 0.000 3.488 171 V HA 0.826 4.946 4.120 -0.000 0.000 0.291 171 V C 0.292 176.459 176.094 0.121 0.000 1.163 171 V CA 0.020 62.427 62.300 0.177 0.000 0.971 171 V CB 0.617 32.603 31.823 0.273 0.000 1.245 171 V HN 1.749 nan 8.190 nan 0.000 0.456 172 S N 0.000 115.763 115.700 0.106 0.000 2.498 172 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 172 S CA 0.000 58.233 58.200 0.056 0.000 1.107 172 S CB 0.000 63.230 63.200 0.050 0.000 0.593 172 S HN 0.000 nan 8.310 nan 0.000 0.517