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_H 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 0.000 175.979 176.300 -0.535 0.000 1.140 1 M CA 0.000 55.028 55.300 -0.453 0.000 0.988 1 M CB 0.000 32.494 32.600 -0.176 0.000 1.302 2 F N 1.167 121.132 119.950 0.025 0.000 2.450 2 F HA 0.672 5.199 4.527 -0.000 0.000 0.332 2 F C 0.194 176.017 175.800 0.039 0.000 1.093 2 F CA -0.246 57.774 58.000 0.033 0.000 1.003 2 F CB 1.226 40.243 39.000 0.029 0.000 1.151 2 F HN 0.773 nan 8.300 nan 0.000 0.474 3 D N 0.537 121.088 120.400 0.252 0.000 2.437 3 D HA 0.537 5.177 4.640 -0.000 0.000 0.259 3 D C 0.949 177.316 176.300 0.112 0.000 1.118 3 D CA -0.530 53.569 54.000 0.165 0.000 1.017 3 D CB 0.746 41.647 40.800 0.169 0.000 1.120 3 D HN 0.518 nan 8.370 nan 0.000 0.541 4 A N -0.405 122.389 122.820 -0.043 0.000 1.917 4 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 4 A C 1.899 179.356 177.584 -0.211 0.000 1.182 4 A CA 1.345 53.269 52.037 -0.188 0.000 0.633 4 A CB -1.189 17.590 19.000 -0.368 0.000 0.819 4 A HN 0.564 nan 8.150 nan 0.000 0.448 5 F N -0.222 119.740 119.950 0.021 0.000 2.051 5 F HA -0.118 4.409 4.527 -0.000 0.000 0.296 5 F C 2.853 178.662 175.800 0.015 0.000 1.122 5 F CA 1.786 59.793 58.000 0.012 0.000 1.201 5 F CB -1.300 37.707 39.000 0.012 0.000 0.978 5 F HN 0.095 nan 8.300 nan 0.000 0.472 6 T N -0.359 114.355 114.554 0.266 0.000 2.788 6 T HA -0.217 4.133 4.350 -0.000 0.000 0.268 6 T C 2.007 176.747 174.700 0.066 0.000 1.044 6 T CA 1.556 63.785 62.100 0.214 0.000 1.139 6 T CB -0.240 68.805 68.868 0.295 0.000 0.867 6 T HN -0.025 nan 8.240 nan 0.000 0.454 7 K N 1.247 121.640 120.400 -0.012 0.000 2.074 7 K HA -0.074 4.246 4.320 -0.000 0.000 0.209 7 K C 1.943 178.374 176.600 -0.282 0.000 1.048 7 K CA 1.532 57.608 56.287 -0.352 0.000 0.926 7 K CB -0.943 31.463 32.500 -0.156 0.000 0.713 7 K HN 0.238 nan 8.250 nan 0.000 0.444 8 V N 0.847 120.691 119.914 -0.116 0.000 2.270 8 V HA -0.190 3.930 4.120 -0.000 0.000 0.245 8 V C 2.397 178.453 176.094 -0.063 0.000 1.043 8 V CA 1.903 64.156 62.300 -0.079 0.000 1.014 8 V CB -1.141 30.664 31.823 -0.030 0.000 0.645 8 V HN 0.493 nan 8.190 nan 0.000 0.447 9 A N 0.375 123.186 122.820 -0.015 0.000 1.903 9 A HA -0.298 4.022 4.320 -0.000 0.000 0.219 9 A C 2.448 180.009 177.584 -0.038 0.000 1.191 9 A CA 2.794 54.830 52.037 -0.002 0.000 0.638 9 A CB -1.055 17.970 19.000 0.042 0.000 0.823 9 A HN 0.652 nan 8.150 nan 0.000 0.451 10 A N -1.066 121.693 122.820 -0.102 0.000 1.917 10 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 10 A C 2.121 179.631 177.584 -0.123 0.000 1.182 10 A CA 1.960 53.914 52.037 -0.139 0.000 0.633 10 A CB -0.588 18.176 19.000 -0.394 0.000 0.819 10 A HN 0.702 nan 8.150 nan 0.000 0.448 11 Q N -1.062 118.649 119.800 -0.147 0.000 2.187 11 Q HA 0.115 4.455 4.340 -0.000 0.000 0.199 11 Q C 2.334 178.300 176.000 -0.057 0.000 0.957 11 Q CA 0.974 56.715 55.803 -0.102 0.000 0.857 11 Q CB -0.285 28.387 28.738 -0.109 0.000 0.929 11 Q HN 0.680 nan 8.270 nan 0.000 0.453 12 A N 1.006 123.797 122.820 -0.048 0.000 1.969 12 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 12 A C 1.626 179.200 177.584 -0.017 0.000 1.169 12 A CA 1.758 53.780 52.037 -0.026 0.000 0.635 12 A CB -0.376 18.614 19.000 -0.016 0.000 0.810 12 A HN 0.351 nan 8.150 nan 0.000 0.445 13 D N -0.785 119.605 120.400 -0.017 0.000 2.194 13 D HA -0.129 4.511 4.640 -0.000 0.000 0.204 13 D C 2.089 178.387 176.300 -0.004 0.000 0.964 13 D CA 1.901 55.899 54.000 -0.004 0.000 0.846 13 D CB -0.097 40.706 40.800 0.005 0.000 0.962 13 D HN 0.437 nan 8.370 nan 0.000 0.490 14 T N -2.161 112.387 114.554 -0.010 0.000 3.035 14 T HA -0.044 4.306 4.350 -0.000 0.000 0.268 14 T C 1.726 176.423 174.700 -0.006 0.000 1.109 14 T CA 0.503 62.600 62.100 -0.005 0.000 1.119 14 T CB -0.215 68.649 68.868 -0.007 0.000 0.900 14 T HN 0.096 nan 8.240 nan 0.000 0.503 15 R N 0.402 120.896 120.500 -0.010 0.000 2.300 15 R HA 0.304 4.644 4.340 -0.000 0.000 0.199 15 R C 1.757 178.054 176.300 -0.005 0.000 0.920 15 R CA 0.355 56.450 56.100 -0.008 0.000 1.046 15 R CB -0.051 30.242 30.300 -0.011 0.000 0.984 15 R HN 0.516 nan 8.270 nan 0.000 0.493 16 G N 2.235 111.033 108.800 -0.003 0.000 2.249 16 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.273 16 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.273 16 G C -0.322 174.577 174.900 -0.002 0.000 1.036 16 G CA 0.493 45.593 45.100 -0.001 0.000 0.824 16 G HN 0.394 nan 8.290 nan 0.000 0.504 17 E N -0.787 119.411 120.200 -0.003 0.000 2.263 17 E HA 0.662 5.012 4.350 -0.000 0.000 0.264 17 E C 0.808 177.407 176.600 -0.002 0.000 0.923 17 E CA -1.035 55.364 56.400 -0.003 0.000 0.802 17 E CB 0.915 30.612 29.700 -0.005 0.000 1.228 17 E HN 0.336 nan 8.360 nan 0.000 0.417 18 M N 1.237 120.837 119.600 -0.000 0.000 2.274 18 M HA 0.260 4.740 4.480 -0.000 0.000 0.344 18 M C -0.198 176.103 176.300 0.002 0.000 1.161 18 M CA -0.875 54.426 55.300 0.002 0.000 1.126 18 M CB 0.838 33.440 32.600 0.002 0.000 1.522 18 M HN 0.189 nan 8.290 nan 0.000 0.461 19 V N 2.496 122.413 119.914 0.005 0.000 2.644 19 V HA -0.047 4.073 4.120 -0.000 0.000 0.305 19 V C 0.908 177.006 176.094 0.006 0.000 1.053 19 V CA 0.035 62.340 62.300 0.007 0.000 1.186 19 V CB 0.483 32.317 31.823 0.017 0.000 0.895 19 V HN 1.057 nan 8.190 nan 0.000 0.490 20 S N 4.600 120.302 115.700 0.002 0.000 2.572 20 S HA 0.144 4.614 4.470 -0.000 0.000 0.279 20 S C 1.273 175.876 174.600 0.005 0.000 1.341 20 S CA -0.256 57.945 58.200 0.002 0.000 1.043 20 S CB 1.445 64.645 63.200 -0.001 0.000 0.887 20 S HN 0.784 nan 8.310 nan 0.000 0.516 21 V N 1.788 121.705 119.914 0.004 0.000 2.317 21 V HA -0.205 3.915 4.120 -0.000 0.000 0.251 21 V C 2.908 179.006 176.094 0.006 0.000 1.065 21 V CA 2.099 64.403 62.300 0.006 0.000 1.049 21 V CB -2.408 29.417 31.823 0.004 0.000 0.651 21 V HN 1.043 nan 8.190 nan 0.000 0.450 22 A N 1.148 123.970 122.820 0.003 0.000 1.859 22 A HA -0.333 3.987 4.320 -0.000 0.000 0.217 22 A C 2.294 179.879 177.584 0.002 0.000 1.198 22 A CA 2.558 54.595 52.037 0.001 0.000 0.629 22 A CB -0.753 18.246 19.000 -0.002 0.000 0.830 22 A HN 0.744 nan 8.150 nan 0.000 0.446 23 Q N -0.450 119.351 119.800 0.001 0.000 2.124 23 Q HA -0.087 4.253 4.340 -0.000 0.000 0.202 23 Q C 2.055 178.064 176.000 0.014 0.000 0.977 23 Q CA 1.502 57.306 55.803 0.002 0.000 0.850 23 Q CB -0.467 28.271 28.738 -0.001 0.000 0.901 23 Q HN 0.721 nan 8.270 nan 0.000 0.429 24 I N 1.615 122.197 120.570 0.021 0.000 2.208 24 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 24 I C 1.556 177.693 176.117 0.033 0.000 1.097 24 I CA 1.182 62.504 61.300 0.035 0.000 1.363 24 I CB -0.361 37.657 38.000 0.030 0.000 1.051 24 I HN 0.174 nan 8.210 nan 0.000 0.413 25 D N 1.197 121.609 120.400 0.020 0.000 2.123 25 D HA -0.173 4.467 4.640 -0.000 0.000 0.196 25 D C 2.262 178.568 176.300 0.010 0.000 0.992 25 D CA 1.595 55.604 54.000 0.015 0.000 0.833 25 D CB -0.287 40.518 40.800 0.008 0.000 0.954 25 D HN 0.356 nan 8.370 nan 0.000 0.455 26 A N 0.712 123.534 122.820 0.002 0.000 1.892 26 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 26 A C 2.415 179.989 177.584 -0.017 0.000 1.188 26 A CA 1.205 53.235 52.037 -0.011 0.000 0.631 26 A CB -0.876 18.113 19.000 -0.018 0.000 0.822 26 A HN 0.222 nan 8.150 nan 0.000 0.447 27 L N -1.212 120.009 121.223 -0.004 0.000 2.027 27 L HA -0.149 4.191 4.340 -0.000 0.000 0.206 27 L C 2.857 179.756 176.870 0.048 0.000 1.074 27 L CA 1.379 56.217 54.840 -0.003 0.000 0.745 27 L CB -0.614 41.495 42.059 0.084 0.000 0.898 27 L HN 0.398 nan 8.230 nan 0.000 0.433 28 S N -0.783 114.958 115.700 0.067 0.000 2.389 28 S HA -0.333 4.137 4.470 -0.000 0.000 0.231 28 S C 1.984 176.607 174.600 0.038 0.000 1.052 28 S CA 1.853 60.090 58.200 0.061 0.000 1.053 28 S CB -0.203 63.022 63.200 0.041 0.000 0.886 28 S HN 0.427 nan 8.310 nan 0.000 0.456 29 Q N -0.428 119.382 119.800 0.016 0.000 2.137 29 Q HA 0.004 4.344 4.340 -0.000 0.000 0.198 29 Q C 2.206 178.203 176.000 -0.004 0.000 0.960 29 Q CA 0.881 56.687 55.803 0.005 0.000 0.847 29 Q CB -0.232 28.504 28.738 -0.003 0.000 0.915 29 Q HN 0.545 nan 8.270 nan 0.000 0.448 30 M N 0.390 119.976 119.600 -0.023 0.000 2.279 30 M HA -0.130 4.350 4.480 -0.000 0.000 0.264 30 M C 1.677 177.963 176.300 -0.023 0.000 1.062 30 M CA 0.901 56.172 55.300 -0.049 0.000 1.099 30 M CB -0.041 32.488 32.600 -0.118 0.000 1.394 30 M HN 0.108 nan 8.290 nan 0.000 0.426 31 V N 0.880 120.808 119.914 0.024 0.000 2.307 31 V HA -0.197 3.923 4.120 -0.000 0.000 0.245 31 V C 2.638 178.752 176.094 0.034 0.000 1.045 31 V CA 1.801 64.140 62.300 0.065 0.000 1.024 31 V CB -1.256 30.632 31.823 0.108 0.000 0.651 31 V HN 0.626 nan 8.190 nan 0.000 0.449 32 A N -0.539 122.295 122.820 0.025 0.000 2.125 32 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 32 A C 1.850 179.441 177.584 0.011 0.000 1.156 32 A CA 1.399 53.447 52.037 0.017 0.000 0.671 32 A CB -0.341 18.667 19.000 0.014 0.000 0.794 32 A HN 0.688 nan 8.150 nan 0.000 0.459 33 E N -0.536 119.667 120.200 0.006 0.000 2.501 33 E HA 0.317 4.667 4.350 -0.000 0.000 0.201 33 E C 1.751 178.354 176.600 0.004 0.000 1.016 33 E CA 0.292 56.694 56.400 0.004 0.000 0.920 33 E CB 0.066 29.767 29.700 0.000 0.000 1.023 33 E HN 0.549 nan 8.360 nan 0.000 0.474 34 A N 2.398 125.220 122.820 0.004 0.000 1.909 34 A HA -0.352 3.968 4.320 -0.000 0.000 0.221 34 A C 1.882 179.468 177.584 0.005 0.000 1.223 34 A CA 2.221 54.257 52.037 -0.002 0.000 0.658 34 A CB -0.874 18.131 19.000 0.008 0.000 0.831 34 A HN 0.319 nan 8.150 nan 0.000 0.462 35 N N -0.771 117.937 118.700 0.014 0.000 2.149 35 N HA -0.163 4.577 4.740 -0.000 0.000 0.188 35 N C 1.760 177.286 175.510 0.027 0.000 1.019 35 N CA 1.430 54.493 53.050 0.021 0.000 0.857 35 N CB -0.156 38.344 38.487 0.021 0.000 0.997 35 N HN 0.566 nan 8.380 nan 0.000 0.426 36 K N 0.883 121.297 120.400 0.024 0.000 2.062 36 K HA -0.097 4.223 4.320 -0.000 0.000 0.205 36 K C 2.103 178.727 176.600 0.040 0.000 1.051 36 K CA 0.582 56.887 56.287 0.029 0.000 0.941 36 K CB -0.114 32.400 32.500 0.023 0.000 0.719 36 K HN 0.144 nan 8.250 nan 0.000 0.440 37 R N 1.518 122.038 120.500 0.033 0.000 2.094 37 R HA -0.153 4.187 4.340 -0.000 0.000 0.239 37 R C 2.275 178.616 176.300 0.068 0.000 1.137 37 R CA 1.410 57.536 56.100 0.044 0.000 0.943 37 R CB -0.351 29.954 30.300 0.009 0.000 0.850 37 R HN 0.107 nan 8.270 nan 0.000 0.433 38 L N 0.577 121.834 121.223 0.056 0.000 2.017 38 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 38 L C 2.231 179.159 176.870 0.097 0.000 1.073 38 L CA 1.361 56.258 54.840 0.094 0.000 0.745 38 L CB -0.648 41.459 42.059 0.080 0.000 0.894 38 L HN 0.265 nan 8.230 nan 0.000 0.432 39 D N 0.368 120.810 120.400 0.070 0.000 2.133 39 D HA -0.256 4.383 4.640 -0.000 0.000 0.192 39 D C 2.194 178.538 176.300 0.073 0.000 1.001 39 D CA 1.792 55.830 54.000 0.063 0.000 0.844 39 D CB -0.115 40.714 40.800 0.047 0.000 0.944 39 D HN 0.362 nan 8.370 nan 0.000 0.447 40 A N 0.661 123.529 122.820 0.080 0.000 1.884 40 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 40 A C 2.639 180.290 177.584 0.112 0.000 1.197 40 A CA 1.997 54.091 52.037 0.095 0.000 0.637 40 A CB -0.958 18.105 19.000 0.105 0.000 0.827 40 A HN 0.188 nan 8.150 nan 0.000 0.450 41 V N 0.598 120.592 119.914 0.133 0.000 2.427 41 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 41 V C 2.435 178.591 176.094 0.103 0.000 1.051 41 V CA 2.312 64.698 62.300 0.143 0.000 1.048 41 V CB -1.058 30.903 31.823 0.230 0.000 0.666 41 V HN 0.771 nan 8.190 nan 0.000 0.456 42 N N 0.291 119.048 118.700 0.095 0.000 2.142 42 N HA -0.155 4.585 4.740 -0.000 0.000 0.186 42 N C 1.967 177.509 175.510 0.053 0.000 1.023 42 N CA 1.547 54.637 53.050 0.068 0.000 0.852 42 N CB -0.140 38.385 38.487 0.063 0.000 0.998 42 N HN 0.374 nan 8.380 nan 0.000 0.424 43 R N -0.173 120.361 120.500 0.057 0.000 2.066 43 R HA 0.054 4.394 4.340 -0.000 0.000 0.232 43 R C 2.250 178.580 176.300 0.050 0.000 1.131 43 R CA 1.326 57.454 56.100 0.048 0.000 0.955 43 R CB -0.342 29.986 30.300 0.047 0.000 0.851 43 R HN 0.304 nan 8.270 nan 0.000 0.432 44 I N 0.180 120.791 120.570 0.067 0.000 2.127 44 I HA -0.294 3.876 4.170 -0.000 0.000 0.241 44 I C 2.143 178.289 176.117 0.048 0.000 1.075 44 I CA 1.509 62.854 61.300 0.075 0.000 1.334 44 I CB -0.493 37.577 38.000 0.117 0.000 1.040 44 I HN 0.211 nan 8.210 nan 0.000 0.405 45 T N 0.878 115.453 114.554 0.035 0.000 2.684 45 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 45 T C 1.892 176.599 174.700 0.011 0.000 1.036 45 T CA 1.558 63.664 62.100 0.010 0.000 1.148 45 T CB -0.399 68.472 68.868 0.004 0.000 0.863 45 T HN 0.491 nan 8.240 nan 0.000 0.436 46 A N 1.024 123.855 122.820 0.019 0.000 2.259 46 A HA -0.004 4.316 4.320 -0.000 0.000 0.212 46 A C 1.481 179.074 177.584 0.014 0.000 1.178 46 A CA 1.038 53.084 52.037 0.015 0.000 0.734 46 A CB -0.513 18.498 19.000 0.020 0.000 0.774 46 A HN 0.610 nan 8.150 nan 0.000 0.481 47 N N -1.750 116.960 118.700 0.017 0.000 2.377 47 N HA 0.376 5.116 4.740 -0.000 0.000 0.259 47 N C 1.077 176.596 175.510 0.015 0.000 1.332 47 N CA 0.428 53.487 53.050 0.015 0.000 0.877 47 N CB 0.671 39.169 38.487 0.018 0.000 1.299 47 N HN 0.298 nan 8.380 nan 0.000 0.501 48 A N 0.267 123.093 122.820 0.010 0.000 1.930 48 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 48 A C 2.175 179.764 177.584 0.008 0.000 1.175 48 A CA 1.748 53.790 52.037 0.009 0.000 0.627 48 A CB -0.419 18.575 19.000 -0.009 0.000 0.815 48 A HN 0.364 nan 8.150 nan 0.000 0.443 49 S N -1.295 114.408 115.700 0.004 0.000 2.436 49 S HA -0.082 4.388 4.470 -0.000 0.000 0.228 49 S C 1.787 176.391 174.600 0.008 0.000 1.014 49 S CA 1.430 59.634 58.200 0.006 0.000 0.950 49 S CB -0.813 62.390 63.200 0.005 0.000 0.784 49 S HN 0.446 nan 8.310 nan 0.000 0.504 50 T N 2.816 117.374 114.554 0.007 0.000 2.708 50 T HA -0.036 4.314 4.350 -0.000 0.000 0.266 50 T C 1.931 176.632 174.700 0.001 0.000 1.037 50 T CA 1.458 63.561 62.100 0.005 0.000 1.146 50 T CB -0.626 68.245 68.868 0.004 0.000 0.865 50 T HN 0.259 nan 8.240 nan 0.000 0.435 51 V N 1.349 121.267 119.914 0.006 0.000 2.252 51 V HA -0.201 3.919 4.120 -0.000 0.000 0.249 51 V C 2.633 178.729 176.094 0.002 0.000 1.056 51 V CA 1.642 63.945 62.300 0.006 0.000 1.022 51 V CB -0.876 30.964 31.823 0.029 0.000 0.641 51 V HN 0.309 nan 8.190 nan 0.000 0.445 52 V N 0.842 120.762 119.914 0.010 0.000 2.220 52 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 52 V C 2.769 178.857 176.094 -0.010 0.000 1.049 52 V CA 2.605 64.909 62.300 0.005 0.000 1.003 52 V CB -1.086 30.745 31.823 0.014 0.000 0.634 52 V HN 0.771 nan 8.190 nan 0.000 0.444 53 S N 0.829 116.530 115.700 0.002 0.000 2.359 53 S HA -0.267 4.203 4.470 -0.000 0.000 0.224 53 S C 1.825 176.419 174.600 -0.010 0.000 1.035 53 S CA 1.872 60.077 58.200 0.009 0.000 1.018 53 S CB -0.808 62.405 63.200 0.022 0.000 0.876 53 S HN 0.606 nan 8.310 nan 0.000 0.448 54 N N 2.957 121.648 118.700 -0.016 0.000 2.069 54 N HA -0.007 4.733 4.740 -0.000 0.000 0.191 54 N C 2.071 177.544 175.510 -0.063 0.000 1.031 54 N CA 1.697 54.731 53.050 -0.028 0.000 0.852 54 N CB -1.197 37.276 38.487 -0.023 0.000 1.018 54 N HN 0.645 nan 8.380 nan 0.000 0.423 55 A N 1.027 123.804 122.820 -0.073 0.000 1.877 55 A HA 0.009 4.329 4.320 -0.000 0.000 0.216 55 A C 2.401 179.867 177.584 -0.195 0.000 1.186 55 A CA 2.117 54.089 52.037 -0.108 0.000 0.620 55 A CB -0.980 17.971 19.000 -0.082 0.000 0.822 55 A HN 0.333 nan 8.150 nan 0.000 0.443 56 A N -0.281 122.406 122.820 -0.222 0.000 1.883 56 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 56 A C 2.253 179.480 177.584 -0.594 0.000 1.186 56 A CA 1.988 53.734 52.037 -0.485 0.000 0.624 56 A CB -0.573 18.290 19.000 -0.229 0.000 0.822 56 A HN 0.574 nan 8.150 nan 0.000 0.444 57 R N -0.442 119.958 120.500 -0.167 0.000 2.080 57 R HA -0.159 4.181 4.340 -0.000 0.000 0.236 57 R C 2.364 178.621 176.300 -0.072 0.000 1.137 57 R CA 1.796 57.887 56.100 -0.016 0.000 0.943 57 R CB -0.540 29.781 30.300 0.036 0.000 0.846 57 R HN 0.439 nan 8.270 nan 0.000 0.431 58 A N 1.133 123.893 122.820 -0.099 0.000 1.892 58 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 58 A C 2.082 179.604 177.584 -0.103 0.000 1.188 58 A CA 1.699 53.690 52.037 -0.077 0.000 0.631 58 A CB -0.825 18.131 19.000 -0.073 0.000 0.822 58 A HN 0.440 nan 8.150 nan 0.000 0.447 59 L N -1.170 119.918 121.223 -0.225 0.000 1.989 59 L HA -0.137 4.203 4.340 -0.000 0.000 0.211 59 L C 2.209 179.005 176.870 -0.124 0.000 1.071 59 L CA 2.174 56.866 54.840 -0.246 0.000 0.749 59 L CB -0.903 40.903 42.059 -0.421 0.000 0.890 59 L HN 0.343 nan 8.230 nan 0.000 0.431 60 F N 0.272 120.223 119.950 0.001 0.000 2.171 60 F HA -0.092 4.435 4.527 -0.000 0.000 0.300 60 F C 2.601 178.403 175.800 0.003 0.000 1.090 60 F CA 0.903 58.905 58.000 0.004 0.000 1.293 60 F CB -1.805 37.201 39.000 0.009 0.000 1.013 60 F HN 0.220 nan 8.300 nan 0.000 0.486 61 A N -0.319 122.600 122.820 0.165 0.000 1.933 61 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 61 A C 2.188 179.808 177.584 0.060 0.000 1.175 61 A CA 1.870 53.962 52.037 0.091 0.000 0.628 61 A CB -0.867 18.166 19.000 0.055 0.000 0.814 61 A HN 0.416 nan 8.150 nan 0.000 0.444 62 E N -0.953 119.272 120.200 0.041 0.000 2.208 62 E HA -0.057 4.293 4.350 -0.000 0.000 0.193 62 E C 0.448 177.069 176.600 0.035 0.000 0.988 62 E CA 0.617 57.030 56.400 0.022 0.000 0.828 62 E CB 0.077 29.774 29.700 -0.004 0.000 0.763 62 E HN 0.670 nan 8.360 nan 0.000 0.478 63 Q N -0.655 119.185 119.800 0.067 0.000 3.484 63 Q HA 0.149 4.489 4.340 -0.000 0.000 0.255 63 Q C -2.272 173.787 176.000 0.099 0.000 0.909 63 Q CA -1.396 54.451 55.803 0.073 0.000 0.774 63 Q CB 1.670 30.450 28.738 0.070 0.000 1.431 63 Q HN 0.130 nan 8.270 nan 0.000 0.423 64 P HA -0.201 nan 4.420 nan 0.000 0.223 64 P C 1.399 178.716 177.300 0.028 0.000 1.151 64 P CA 0.883 64.016 63.100 0.054 0.000 0.787 64 P CB 0.288 32.005 31.700 0.029 0.000 0.788 65 Q N 0.341 120.156 119.800 0.025 0.000 2.234 65 Q HA -0.155 4.185 4.340 -0.000 0.000 0.206 65 Q C 1.845 177.853 176.000 0.014 0.000 0.980 65 Q CA 1.485 57.292 55.803 0.007 0.000 0.869 65 Q CB -1.565 27.176 28.738 0.005 0.000 0.912 65 Q HN 0.305 nan 8.270 nan 0.000 0.436 66 L N 0.666 121.919 121.223 0.049 0.000 2.131 66 L HA -0.084 4.256 4.340 -0.000 0.000 0.210 66 L C 2.365 179.233 176.870 -0.004 0.000 1.092 66 L CA 1.499 56.375 54.840 0.060 0.000 0.759 66 L CB -0.301 41.866 42.059 0.180 0.000 0.903 66 L HN 0.341 nan 8.230 nan 0.000 0.435 67 I N -4.394 116.148 120.570 -0.046 0.000 4.154 67 I HA 0.371 4.541 4.170 -0.000 0.000 0.334 67 I C 1.053 177.156 176.117 -0.024 0.000 1.371 67 I CA -0.533 60.715 61.300 -0.086 0.000 1.110 67 I CB -0.017 37.830 38.000 -0.255 0.000 1.085 67 I HN -0.088 nan 8.210 nan 0.000 0.398 68 A N 2.819 125.604 122.820 -0.059 0.000 2.520 68 A HA 0.385 4.705 4.320 -0.000 0.000 0.235 68 A C -2.292 175.113 177.584 -0.299 0.000 1.065 68 A CA -0.734 51.226 52.037 -0.129 0.000 0.764 68 A CB -0.772 18.167 19.000 -0.102 0.000 1.002 68 A HN 0.135 nan 8.150 nan 0.000 0.502 69 P HA 0.256 nan 4.420 nan 0.000 0.265 69 P C 1.094 178.046 177.300 -0.580 0.000 1.193 69 P CA 1.803 64.158 63.100 -1.243 0.000 0.765 69 P CB 0.675 31.826 31.700 -0.916 0.000 0.823 70 G N 1.801 110.350 108.800 -0.418 0.000 2.279 70 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.223 70 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.223 70 G C 0.649 175.540 174.900 -0.014 0.000 1.015 70 G CA -0.169 44.865 45.100 -0.110 0.000 0.621 70 G HN 0.882 nan 8.290 nan 0.000 0.506 71 G N -0.225 108.564 108.800 -0.018 0.000 2.594 71 G HA2 0.388 4.348 3.960 -0.000 0.000 0.243 71 G HA3 0.388 4.348 3.960 -0.000 0.000 0.243 71 G C 0.842 175.786 174.900 0.074 0.000 1.229 71 G CA 0.580 45.695 45.100 0.025 0.000 0.843 71 G HN 0.350 nan 8.290 nan 0.000 0.578 72 N N 0.582 119.312 118.700 0.050 0.000 2.289 72 N HA -0.122 4.618 4.740 -0.000 0.000 0.184 72 N C 1.918 177.458 175.510 0.050 0.000 1.016 72 N CA 0.967 54.047 53.050 0.050 0.000 0.872 72 N CB 0.032 38.536 38.487 0.028 0.000 0.973 72 N HN 0.467 nan 8.380 nan 0.000 0.433 73 A N -0.490 122.354 122.820 0.040 0.000 2.379 73 A HA 0.064 4.384 4.320 -0.000 0.000 0.236 73 A C 0.071 177.630 177.584 -0.041 0.000 1.272 73 A CA -0.451 51.575 52.037 -0.017 0.000 0.886 73 A CB -0.223 18.727 19.000 -0.082 0.000 0.962 73 A HN 0.411 nan 8.150 nan 0.000 0.504 74 Y N 0.796 121.039 120.300 -0.096 0.000 2.307 74 Y HA 0.454 5.004 4.550 -0.000 0.000 0.324 74 Y C 0.213 176.077 175.900 -0.061 0.000 1.238 74 Y CA -0.431 57.615 58.100 -0.091 0.000 1.280 74 Y CB 0.630 39.049 38.460 -0.069 0.000 1.248 74 Y HN 1.003 nan 8.280 nan 0.000 0.508 75 A N 2.878 125.103 122.820 -0.992 0.000 2.435 75 A HA -0.101 4.219 4.320 -0.000 0.000 0.686 75 A C 0.816 178.199 177.584 -0.334 0.000 0.138 75 A CA 0.192 51.824 52.037 -0.675 0.000 0.024 75 A CB -1.875 16.889 19.000 -0.394 0.000 3.974 75 A HN 0.977 nan 8.150 nan 0.000 0.548 76 S N 0.797 116.345 115.700 -0.253 0.000 2.365 76 S HA -0.220 4.250 4.470 -0.000 0.000 0.225 76 S C 1.597 176.138 174.600 -0.098 0.000 1.039 76 S CA 2.146 60.260 58.200 -0.144 0.000 1.033 76 S CB -0.417 62.718 63.200 -0.108 0.000 0.887 76 S HN 1.129 nan 8.310 nan 0.000 0.447 77 D N 0.783 121.128 120.400 -0.092 0.000 2.204 77 D HA -0.214 4.426 4.640 -0.000 0.000 0.189 77 D C 2.226 178.503 176.300 -0.038 0.000 1.006 77 D CA 1.713 55.680 54.000 -0.054 0.000 0.855 77 D CB 0.004 40.774 40.800 -0.051 0.000 0.946 77 D HN 0.287 nan 8.370 nan 0.000 0.448 78 R N -0.960 119.508 120.500 -0.054 0.000 2.062 78 R HA -0.094 4.246 4.340 -0.000 0.000 0.231 78 R C 2.390 178.684 176.300 -0.011 0.000 1.136 78 R CA 1.325 57.412 56.100 -0.022 0.000 0.948 78 R CB -0.551 29.737 30.300 -0.020 0.000 0.845 78 R HN 0.304 nan 8.270 nan 0.000 0.430 79 M N 1.354 120.923 119.600 -0.052 0.000 2.089 79 M HA -0.217 4.263 4.480 -0.000 0.000 0.257 79 M C 2.172 178.485 176.300 0.022 0.000 1.071 79 M CA 2.068 57.347 55.300 -0.036 0.000 1.096 79 M CB -0.498 32.043 32.600 -0.099 0.000 1.330 79 M HN 0.186 nan 8.290 nan 0.000 0.403 80 A N -0.463 122.359 122.820 0.003 0.000 1.877 80 A HA 0.045 4.365 4.320 -0.000 0.000 0.216 80 A C 2.416 180.023 177.584 0.039 0.000 1.186 80 A CA 2.364 54.413 52.037 0.020 0.000 0.620 80 A CB -1.590 17.411 19.000 0.003 0.000 0.822 80 A HN 0.709 nan 8.150 nan 0.000 0.443 81 A N -1.048 121.794 122.820 0.037 0.000 1.958 81 A HA -0.282 4.038 4.320 -0.000 0.000 0.221 81 A C 2.432 180.067 177.584 0.085 0.000 1.178 81 A CA 2.016 54.087 52.037 0.057 0.000 0.642 81 A CB -1.450 17.583 19.000 0.055 0.000 0.816 81 A HN 0.848 nan 8.150 nan 0.000 0.453 82 C N -0.666 118.690 119.300 0.094 0.000 2.489 82 C HA 0.042 4.502 4.460 -0.000 0.000 0.279 82 C C 2.614 177.678 174.990 0.123 0.000 1.266 82 C CA 0.975 60.067 59.018 0.123 0.000 1.707 82 C CB -1.553 26.287 27.740 0.167 0.000 2.059 82 C HN 0.598 nan 8.230 nan 0.000 0.481 83 L N 0.731 122.030 121.223 0.128 0.000 2.021 83 L HA -0.212 4.128 4.340 -0.000 0.000 0.215 83 L C 3.042 179.954 176.870 0.069 0.000 1.074 83 L CA 2.126 57.025 54.840 0.098 0.000 0.760 83 L CB -0.986 41.128 42.059 0.092 0.000 0.889 83 L HN 0.420 nan 8.230 nan 0.000 0.433 84 R N 0.245 120.784 120.500 0.065 0.000 2.119 84 R HA -0.227 4.113 4.340 -0.000 0.000 0.246 84 R C 1.849 178.189 176.300 0.067 0.000 1.146 84 R CA 2.361 58.494 56.100 0.055 0.000 0.962 84 R CB -0.294 30.037 30.300 0.052 0.000 0.863 84 R HN 0.398 nan 8.270 nan 0.000 0.442 85 D N -0.177 120.279 120.400 0.094 0.000 2.097 85 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 85 D C 2.028 178.388 176.300 0.101 0.000 0.984 85 D CA 1.058 55.131 54.000 0.122 0.000 0.826 85 D CB -0.152 40.767 40.800 0.197 0.000 0.973 85 D HN 0.162 nan 8.370 nan 0.000 0.460 86 M N 0.482 120.131 119.600 0.081 0.000 2.082 86 M HA -0.183 4.297 4.480 -0.000 0.000 0.258 86 M C 2.181 178.511 176.300 0.049 0.000 1.069 86 M CA 1.395 56.732 55.300 0.061 0.000 1.102 86 M CB -0.978 31.643 32.600 0.036 0.000 1.336 86 M HN 0.164 nan 8.290 nan 0.000 0.404 87 E N 0.524 120.745 120.200 0.035 0.000 2.047 87 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 87 E C 2.067 178.652 176.600 -0.025 0.000 0.987 87 E CA 0.996 57.399 56.400 0.004 0.000 0.799 87 E CB -0.021 29.679 29.700 0.000 0.000 0.752 87 E HN 0.454 nan 8.360 nan 0.000 0.449 88 I N 0.955 121.529 120.570 0.007 0.000 2.127 88 I HA -0.334 3.836 4.170 -0.000 0.000 0.241 88 I C 2.461 178.618 176.117 0.066 0.000 1.075 88 I CA 1.246 62.561 61.300 0.026 0.000 1.334 88 I CB -0.267 37.801 38.000 0.113 0.000 1.040 88 I HN 0.204 nan 8.210 nan 0.000 0.405 89 I N -0.045 120.574 120.570 0.083 0.000 2.151 89 I HA -0.337 3.833 4.170 -0.000 0.000 0.243 89 I C 2.497 178.598 176.117 -0.027 0.000 1.080 89 I CA 1.359 62.698 61.300 0.064 0.000 1.339 89 I CB -0.371 37.672 38.000 0.071 0.000 1.039 89 I HN 0.250 nan 8.210 nan 0.000 0.409 90 L N 0.911 122.114 121.223 -0.032 0.000 2.012 90 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 90 L C 2.677 179.420 176.870 -0.211 0.000 1.073 90 L CA 1.814 56.606 54.840 -0.079 0.000 0.748 90 L CB -0.598 41.465 42.059 0.008 0.000 0.891 90 L HN 0.104 nan 8.230 nan 0.000 0.431 91 R N -1.955 118.372 120.500 -0.289 0.000 2.083 91 R HA -0.246 4.094 4.340 -0.000 0.000 0.237 91 R C 2.290 178.036 176.300 -0.924 0.000 1.137 91 R CA 2.210 57.949 56.100 -0.601 0.000 0.951 91 R CB -0.533 29.374 30.300 -0.654 0.000 0.851 91 R HN 0.415 nan 8.270 nan 0.000 0.434 92 Y N -0.272 119.710 120.300 -0.529 0.000 2.314 92 Y HA -0.126 4.424 4.550 -0.000 0.000 0.293 92 Y C 2.276 177.989 175.900 -0.311 0.000 1.129 92 Y CA 1.020 58.877 58.100 -0.405 0.000 1.201 92 Y CB -0.200 38.147 38.460 -0.188 0.000 0.999 92 Y HN -0.111 nan 8.280 nan 0.000 0.541 93 V N -0.160 119.634 119.914 -0.199 0.000 2.287 93 V HA -0.355 3.764 4.120 -0.000 0.000 0.248 93 V C 2.576 178.527 176.094 -0.237 0.000 1.053 93 V CA 2.512 64.625 62.300 -0.313 0.000 1.027 93 V CB -1.349 30.082 31.823 -0.653 0.000 0.646 93 V HN 0.637 nan 8.190 nan 0.000 0.447 94 T N -1.877 112.546 114.554 -0.217 0.000 2.746 94 T HA -0.273 4.077 4.350 -0.000 0.000 0.267 94 T C 1.866 176.584 174.700 0.031 0.000 1.039 94 T CA 1.843 63.893 62.100 -0.083 0.000 1.142 94 T CB -0.574 68.245 68.868 -0.081 0.000 0.866 94 T HN 0.394 nan 8.240 nan 0.000 0.444 95 Y N 2.363 122.600 120.300 -0.104 0.000 2.128 95 Y HA 0.111 4.661 4.550 -0.000 0.000 0.284 95 Y C 3.202 179.080 175.900 -0.037 0.000 1.154 95 Y CA 0.112 58.169 58.100 -0.071 0.000 1.149 95 Y CB -1.602 36.812 38.460 -0.077 0.000 0.976 95 Y HN 0.391 nan 8.280 nan 0.000 0.505 96 A N -0.106 122.705 122.820 -0.014 0.000 1.883 96 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 96 A C 2.568 179.963 177.584 -0.316 0.000 1.186 96 A CA 2.288 54.114 52.037 -0.352 0.000 0.624 96 A CB -1.276 17.188 19.000 -0.894 0.000 0.822 96 A HN 0.237 nan 8.150 nan 0.000 0.444 97 V N -1.186 118.645 119.914 -0.137 0.000 2.255 97 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 97 V C 2.294 178.497 176.094 0.180 0.000 1.051 97 V CA 2.346 64.746 62.300 0.168 0.000 1.018 97 V CB -1.037 30.916 31.823 0.216 0.000 0.641 97 V HN 0.641 nan 8.190 nan 0.000 0.445 98 F N 1.275 121.255 119.950 0.050 0.000 2.091 98 F HA -0.254 4.273 4.527 -0.000 0.000 0.299 98 F C 2.199 178.026 175.800 0.045 0.000 1.103 98 F CA 1.940 59.973 58.000 0.056 0.000 1.228 98 F CB -0.326 38.713 39.000 0.065 0.000 0.984 98 F HN 0.086 nan 8.300 nan 0.000 0.477 99 A N -0.344 122.599 122.820 0.205 0.000 2.072 99 A HA 0.282 4.602 4.320 -0.000 0.000 0.216 99 A C 1.798 179.388 177.584 0.009 0.000 1.156 99 A CA 0.843 52.934 52.037 0.090 0.000 0.701 99 A CB -1.292 17.800 19.000 0.153 0.000 0.816 99 A HN 1.070 nan 8.150 nan 0.000 0.458 100 G N -0.791 108.031 108.800 0.037 0.000 2.225 100 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.264 100 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.264 100 G C -0.320 174.636 174.900 0.094 0.000 1.060 100 G CA 0.613 45.753 45.100 0.066 0.000 0.833 100 G HN 0.814 nan 8.290 nan 0.000 0.498 101 D N -2.113 118.341 120.400 0.090 0.000 2.878 101 D HA 0.618 5.258 4.640 -0.000 0.000 0.211 101 D C 0.835 177.154 176.300 0.031 0.000 1.271 101 D CA 0.433 54.503 54.000 0.116 0.000 0.845 101 D CB 0.484 41.360 40.800 0.127 0.000 1.679 101 D HN 0.572 nan 8.370 nan 0.000 0.536 102 A N 2.075 124.964 122.820 0.114 0.000 2.172 102 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 102 A C 1.982 179.579 177.584 0.023 0.000 1.154 102 A CA 1.665 53.725 52.037 0.038 0.000 0.701 102 A CB -0.645 18.492 19.000 0.230 0.000 0.789 102 A HN 0.598 nan 8.150 nan 0.000 0.465 103 S N 0.797 116.539 115.700 0.071 0.000 2.359 103 S HA -0.170 4.300 4.470 -0.000 0.000 0.223 103 S C 2.150 176.747 174.600 -0.006 0.000 1.039 103 S CA 1.470 59.700 58.200 0.050 0.000 1.042 103 S CB -1.037 62.215 63.200 0.086 0.000 0.915 103 S HN 1.014 nan 8.310 nan 0.000 0.439 104 A N 2.227 125.054 122.820 0.012 0.000 1.903 104 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 104 A C 2.292 179.894 177.584 0.029 0.000 1.191 104 A CA 2.029 54.103 52.037 0.062 0.000 0.638 104 A CB -1.089 18.011 19.000 0.167 0.000 0.823 104 A HN 0.571 nan 8.150 nan 0.000 0.451 105 L N -0.475 120.753 121.223 0.009 0.000 1.988 105 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 105 L C 2.288 179.084 176.870 -0.122 0.000 1.071 105 L CA 2.501 57.302 54.840 -0.065 0.000 0.744 105 L CB -0.789 41.231 42.059 -0.065 0.000 0.893 105 L HN 0.376 nan 8.230 nan 0.000 0.433 106 E N 0.256 120.421 120.200 -0.059 0.000 2.049 106 E HA -0.236 4.114 4.350 -0.000 0.000 0.198 106 E C 1.940 178.488 176.600 -0.087 0.000 1.007 106 E CA 1.827 58.197 56.400 -0.049 0.000 0.809 106 E CB -0.474 29.227 29.700 0.001 0.000 0.749 106 E HN 0.614 nan 8.360 nan 0.000 0.450 107 D N -0.220 120.125 120.400 -0.091 0.000 2.120 107 D HA -0.050 4.590 4.640 -0.000 0.000 0.202 107 D C 1.752 177.964 176.300 -0.146 0.000 0.972 107 D CA 0.832 54.773 54.000 -0.100 0.000 0.837 107 D CB -0.127 40.618 40.800 -0.092 0.000 0.989 107 D HN 0.122 nan 8.370 nan 0.000 0.469 108 R N -0.793 119.577 120.500 -0.218 0.000 2.362 108 R HA 0.242 4.582 4.340 -0.000 0.000 0.227 108 R C 1.164 177.159 176.300 -0.508 0.000 0.905 108 R CA -0.002 55.926 56.100 -0.285 0.000 1.067 108 R CB 0.596 30.788 30.300 -0.180 0.000 1.078 108 R HN 0.201 nan 8.270 nan 0.000 0.516 109 C N -1.066 117.927 119.300 -0.512 0.000 2.947 109 C HA 0.271 4.731 4.460 -0.000 0.000 0.453 109 C C 1.906 176.739 174.990 -0.261 0.000 1.467 109 C CA -0.178 58.533 59.018 -0.511 0.000 2.442 109 C CB -0.242 27.028 27.740 -0.785 0.000 2.794 109 C HN 0.336 nan 8.230 nan 0.000 0.543 110 L N 1.911 123.016 121.223 -0.197 0.000 2.209 110 L HA 0.108 4.447 4.340 -0.000 0.000 0.207 110 L C 0.618 177.429 176.870 -0.098 0.000 1.094 110 L CA 0.769 55.541 54.840 -0.112 0.000 0.790 110 L CB -0.730 41.291 42.059 -0.062 0.000 0.932 110 L HN 0.485 nan 8.230 nan 0.000 0.447 111 N N 0.846 119.484 118.700 -0.103 0.000 2.431 111 N HA 0.173 4.913 4.740 -0.000 0.000 0.265 111 N C 0.934 176.394 175.510 -0.084 0.000 1.184 111 N CA 1.062 54.066 53.050 -0.077 0.000 0.943 111 N CB 0.823 39.270 38.487 -0.067 0.000 1.080 111 N HN 0.312 nan 8.380 nan 0.000 0.477 112 G N 2.636 111.395 108.800 -0.068 0.000 2.205 112 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.261 112 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.261 112 G C 0.721 175.553 174.900 -0.112 0.000 0.980 112 G CA 0.436 45.491 45.100 -0.075 0.000 0.632 112 G HN 0.591 nan 8.290 nan 0.000 0.533 113 L N 1.265 122.402 121.223 -0.144 0.000 2.056 113 L HA 0.200 4.540 4.340 -0.000 0.000 0.207 113 L C 2.731 179.465 176.870 -0.227 0.000 1.078 113 L CA 2.941 57.628 54.840 -0.254 0.000 0.749 113 L CB -0.731 41.182 42.059 -0.244 0.000 0.901 113 L HN 0.471 nan 8.230 nan 0.000 0.433 114 R N -0.216 120.244 120.500 -0.067 0.000 2.113 114 R HA -0.215 4.125 4.340 -0.000 0.000 0.244 114 R C 1.996 178.310 176.300 0.024 0.000 1.142 114 R CA 2.051 58.168 56.100 0.029 0.000 0.953 114 R CB -0.367 29.956 30.300 0.039 0.000 0.860 114 R HN 0.583 nan 8.270 nan 0.000 0.438 115 E N -0.098 120.093 120.200 -0.015 0.000 2.106 115 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 115 E C 1.892 178.481 176.600 -0.018 0.000 0.984 115 E CA 1.648 58.044 56.400 -0.007 0.000 0.806 115 E CB -0.817 28.875 29.700 -0.013 0.000 0.750 115 E HN 0.347 nan 8.360 nan 0.000 0.458 116 T N 1.343 115.847 114.554 -0.083 0.000 2.622 116 T HA -0.170 4.180 4.350 -0.000 0.000 0.266 116 T C 1.674 176.368 174.700 -0.009 0.000 1.047 116 T CA 1.710 63.748 62.100 -0.103 0.000 1.159 116 T CB -0.528 68.202 68.868 -0.230 0.000 0.863 116 T HN 0.114 nan 8.240 nan 0.000 0.422 117 Y N 1.447 121.753 120.300 0.010 0.000 2.081 117 Y HA -0.160 4.390 4.550 -0.000 0.000 0.280 117 Y C 3.108 179.017 175.900 0.015 0.000 1.163 117 Y CA 0.641 58.750 58.100 0.015 0.000 1.135 117 Y CB -1.342 37.128 38.460 0.018 0.000 0.970 117 Y HN 0.148 nan 8.280 nan 0.000 0.498 118 S N -0.521 115.280 115.700 0.168 0.000 2.372 118 S HA -0.295 4.175 4.470 -0.000 0.000 0.227 118 S C 2.314 176.958 174.600 0.073 0.000 1.044 118 S CA 1.465 59.723 58.200 0.097 0.000 1.050 118 S CB -0.645 62.594 63.200 0.065 0.000 0.901 118 S HN 0.513 nan 8.310 nan 0.000 0.447 119 A N 0.562 123.419 122.820 0.061 0.000 1.933 119 A HA 0.038 4.358 4.320 -0.000 0.000 0.218 119 A C 2.106 179.722 177.584 0.054 0.000 1.175 119 A CA 1.320 53.384 52.037 0.044 0.000 0.628 119 A CB -0.572 18.445 19.000 0.028 0.000 0.814 119 A HN 0.554 nan 8.150 nan 0.000 0.444 120 L N -1.717 119.554 121.223 0.079 0.000 2.240 120 L HA 0.166 4.506 4.340 -0.000 0.000 0.211 120 L C 1.784 178.697 176.870 0.073 0.000 1.106 120 L CA 0.749 55.638 54.840 0.082 0.000 0.793 120 L CB -0.201 41.930 42.059 0.120 0.000 0.927 120 L HN 0.585 nan 8.230 nan 0.000 0.446 121 G N -0.142 108.704 108.800 0.076 0.000 2.132 121 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.234 121 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.234 121 G C 0.250 175.174 174.900 0.040 0.000 0.989 121 G CA 0.134 45.266 45.100 0.053 0.000 0.676 121 G HN 0.235 nan 8.290 nan 0.000 0.522 122 T N 3.046 117.632 114.554 0.052 0.000 2.851 122 T HA 0.478 4.828 4.350 -0.000 0.000 0.298 122 T C -1.814 172.827 174.700 -0.099 0.000 0.977 122 T CA -0.341 61.730 62.100 -0.048 0.000 1.126 122 T CB 1.782 70.571 68.868 -0.131 0.000 0.916 122 T HN 0.216 nan 8.240 nan 0.000 0.529 123 P HA 0.189 nan 4.420 nan 0.000 0.268 123 P C 1.213 178.424 177.300 -0.148 0.000 1.541 123 P CA -0.259 62.791 63.100 -0.082 0.000 1.093 123 P CB 0.418 32.091 31.700 -0.045 0.000 1.551 124 G N 4.070 112.792 108.800 -0.130 0.000 2.547 124 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.221 124 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.221 124 G C 1.620 176.488 174.900 -0.053 0.000 1.140 124 G CA 1.294 46.332 45.100 -0.103 0.000 0.760 124 G HN 0.523 nan 8.290 nan 0.000 0.583 125 S N 0.369 116.055 115.700 -0.024 0.000 2.400 125 S HA -0.119 4.351 4.470 -0.000 0.000 0.232 125 S C 2.415 177.000 174.600 -0.024 0.000 1.025 125 S CA 1.831 60.025 58.200 -0.009 0.000 0.993 125 S CB -0.447 62.751 63.200 -0.003 0.000 0.808 125 S HN 0.277 nan 8.310 nan 0.000 0.478 126 S N 1.481 117.154 115.700 -0.045 0.000 2.368 126 S HA -0.023 4.447 4.470 -0.000 0.000 0.224 126 S C 2.000 176.562 174.600 -0.062 0.000 1.029 126 S CA 1.223 59.395 58.200 -0.047 0.000 0.988 126 S CB -0.645 62.532 63.200 -0.039 0.000 0.838 126 S HN 0.452 nan 8.310 nan 0.000 0.462 127 V N 2.274 122.127 119.914 -0.101 0.000 2.332 127 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 127 V C 2.671 178.757 176.094 -0.012 0.000 1.055 127 V CA 1.762 64.012 62.300 -0.084 0.000 1.038 127 V CB -1.323 30.414 31.823 -0.143 0.000 0.651 127 V HN 0.544 nan 8.190 nan 0.000 0.450 128 A N -0.173 122.650 122.820 0.003 0.000 1.908 128 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 128 A C 2.411 180.005 177.584 0.016 0.000 1.181 128 A CA 2.226 54.282 52.037 0.031 0.000 0.627 128 A CB -0.751 18.269 19.000 0.033 0.000 0.818 128 A HN 0.348 nan 8.150 nan 0.000 0.445 129 V N -0.014 119.895 119.914 -0.009 0.000 2.287 129 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 129 V C 2.854 178.925 176.094 -0.038 0.000 1.053 129 V CA 2.017 64.302 62.300 -0.023 0.000 1.027 129 V CB -1.650 30.154 31.823 -0.032 0.000 0.646 129 V HN 0.624 nan 8.190 nan 0.000 0.447 130 G N 0.036 108.804 108.800 -0.054 0.000 2.553 130 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 130 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 130 G C 1.693 176.588 174.900 -0.009 0.000 1.195 130 G CA 1.507 46.568 45.100 -0.065 0.000 0.779 130 G HN 0.367 nan 8.290 nan 0.000 0.577 131 V N 1.745 121.684 119.914 0.041 0.000 2.282 131 V HA -0.150 3.970 4.120 -0.000 0.000 0.249 131 V C 3.197 179.347 176.094 0.093 0.000 1.057 131 V CA 2.237 64.611 62.300 0.122 0.000 1.032 131 V CB -1.278 30.637 31.823 0.153 0.000 0.645 131 V HN 0.492 nan 8.190 nan 0.000 0.447 132 G N -0.351 108.470 108.800 0.035 0.000 2.469 132 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.219 132 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.219 132 G C 1.662 176.512 174.900 -0.083 0.000 1.150 132 G CA 1.189 46.276 45.100 -0.021 0.000 0.763 132 G HN 0.505 nan 8.290 nan 0.000 0.561 133 K N -0.505 119.852 120.400 -0.071 0.000 2.057 133 K HA 0.097 4.417 4.320 -0.000 0.000 0.206 133 K C 2.679 179.208 176.600 -0.118 0.000 1.050 133 K CA 1.067 57.300 56.287 -0.091 0.000 0.935 133 K CB -0.221 32.229 32.500 -0.082 0.000 0.715 133 K HN 0.284 nan 8.250 nan 0.000 0.439 134 M N 1.051 120.594 119.600 -0.094 0.000 2.108 134 M HA -0.202 4.278 4.480 -0.000 0.000 0.261 134 M C 2.341 178.399 176.300 -0.404 0.000 1.066 134 M CA 1.505 56.744 55.300 -0.101 0.000 1.107 134 M CB -0.158 32.495 32.600 0.089 0.000 1.356 134 M HN 0.042 nan 8.290 nan 0.000 0.406 135 K N 0.649 120.652 120.400 -0.662 0.000 2.063 135 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 135 K C 1.626 177.856 176.600 -0.616 0.000 1.048 135 K CA 1.688 57.228 56.287 -1.245 0.000 0.928 135 K CB -0.076 31.984 32.500 -0.734 0.000 0.713 135 K HN 0.429 nan 8.250 nan 0.000 0.442 136 E N -0.193 119.808 120.200 -0.333 0.000 2.047 136 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 136 E C 1.993 178.495 176.600 -0.164 0.000 0.987 136 E CA 1.042 57.323 56.400 -0.198 0.000 0.799 136 E CB -0.116 29.506 29.700 -0.131 0.000 0.752 136 E HN 0.425 nan 8.360 nan 0.000 0.449 137 A N 1.483 124.212 122.820 -0.152 0.000 1.908 137 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 137 A C 2.373 179.902 177.584 -0.092 0.000 1.181 137 A CA 1.836 53.813 52.037 -0.099 0.000 0.627 137 A CB -0.736 18.219 19.000 -0.075 0.000 0.818 137 A HN 0.316 nan 8.150 nan 0.000 0.445 138 A N -0.115 122.619 122.820 -0.143 0.000 1.851 138 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 138 A C 2.201 179.756 177.584 -0.048 0.000 1.195 138 A CA 1.654 53.650 52.037 -0.068 0.000 0.622 138 A CB -0.785 18.169 19.000 -0.076 0.000 0.831 138 A HN 0.482 nan 8.150 nan 0.000 0.444 139 L N -0.857 120.300 121.223 -0.110 0.000 2.042 139 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 139 L C 3.116 179.967 176.870 -0.033 0.000 1.076 139 L CA 1.209 56.015 54.840 -0.056 0.000 0.749 139 L CB -0.604 41.404 42.059 -0.086 0.000 0.893 139 L HN 0.483 nan 8.230 nan 0.000 0.432 140 A N -0.060 122.732 122.820 -0.047 0.000 1.933 140 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 140 A C 2.188 179.764 177.584 -0.014 0.000 1.175 140 A CA 1.575 53.594 52.037 -0.030 0.000 0.628 140 A CB -0.607 18.371 19.000 -0.036 0.000 0.814 140 A HN 0.392 nan 8.150 nan 0.000 0.444 141 I N -0.298 120.267 120.570 -0.009 0.000 2.439 141 I HA -0.163 4.007 4.170 -0.000 0.000 0.251 141 I C 2.477 178.604 176.117 0.017 0.000 1.139 141 I CA 1.216 62.519 61.300 0.005 0.000 1.438 141 I CB 0.049 38.056 38.000 0.011 0.000 1.085 141 I HN 0.339 nan 8.210 nan 0.000 0.427 142 V N -0.471 119.457 119.914 0.023 0.000 2.488 142 V HA -0.102 4.018 4.120 -0.000 0.000 0.246 142 V C 1.819 177.927 176.094 0.023 0.000 1.046 142 V CA 1.710 64.030 62.300 0.034 0.000 1.053 142 V CB -0.621 31.235 31.823 0.054 0.000 0.679 142 V HN 0.383 nan 8.190 nan 0.000 0.458 143 N N 1.106 119.813 118.700 0.013 0.000 2.494 143 N HA -0.023 4.717 4.740 -0.000 0.000 0.182 143 N C 0.441 175.955 175.510 0.006 0.000 1.076 143 N CA 0.946 54.001 53.050 0.008 0.000 0.908 143 N CB -0.492 37.995 38.487 0.000 0.000 0.967 143 N HN 0.759 nan 8.380 nan 0.000 0.449 144 D N 1.610 122.014 120.400 0.006 0.000 2.382 144 D HA 0.043 4.683 4.640 -0.000 0.000 0.259 144 D C -1.580 174.724 176.300 0.007 0.000 1.224 144 D CA -1.450 52.552 54.000 0.005 0.000 0.894 144 D CB 1.173 41.976 40.800 0.005 0.000 1.127 144 D HN 0.034 nan 8.370 nan 0.000 0.487 145 P HA 0.076 nan 4.420 nan 0.000 0.226 145 P C -0.143 177.161 177.300 0.007 0.000 1.153 145 P CA 0.179 63.283 63.100 0.006 0.000 0.777 145 P CB 0.011 31.714 31.700 0.004 0.000 0.794 146 A N 0.592 123.416 122.820 0.006 0.000 2.565 146 A HA 0.384 4.704 4.320 -0.000 0.000 0.237 146 A C 1.549 179.139 177.584 0.009 0.000 1.053 146 A CA 0.573 52.614 52.037 0.007 0.000 0.755 146 A CB -1.224 17.780 19.000 0.006 0.000 0.980 146 A HN 0.355 nan 8.150 nan 0.000 0.506 147 G N 0.785 109.591 108.800 0.009 0.000 2.321 147 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.287 147 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.287 147 G C -0.029 174.878 174.900 0.012 0.000 1.018 147 G CA 1.004 46.111 45.100 0.010 0.000 0.855 147 G HN 1.135 nan 8.290 nan 0.000 0.507 148 I N -1.079 119.498 120.570 0.012 0.000 2.994 148 I HA 0.402 4.572 4.170 -0.000 0.000 0.306 148 I C 0.386 176.510 176.117 0.012 0.000 1.195 148 I CA -0.913 60.396 61.300 0.014 0.000 1.001 148 I CB 1.884 39.894 38.000 0.016 0.000 1.244 148 I HN -0.002 nan 8.210 nan 0.000 0.437 149 T N 5.913 120.475 114.554 0.013 0.000 2.853 149 T HA 0.195 4.545 4.350 -0.000 0.000 0.298 149 T C -2.333 172.373 174.700 0.010 0.000 0.978 149 T CA -0.395 61.712 62.100 0.011 0.000 1.152 149 T CB 0.031 68.906 68.868 0.012 0.000 0.914 149 T HN 0.273 nan 8.240 nan 0.000 0.539 150 P HA 0.504 nan 4.420 nan 0.000 0.268 150 P C 0.146 177.450 177.300 0.008 0.000 1.205 150 P CA -0.037 63.068 63.100 0.008 0.000 0.771 150 P CB 0.672 32.375 31.700 0.006 0.000 0.858 151 G N 0.758 109.563 108.800 0.007 0.000 2.349 151 G HA2 0.346 4.306 3.960 -0.000 0.000 0.294 151 G HA3 0.346 4.306 3.960 -0.000 0.000 0.294 151 G C -2.044 172.860 174.900 0.007 0.000 1.380 151 G CA -0.671 44.433 45.100 0.007 0.000 0.811 151 G HN 0.512 nan 8.290 nan 0.000 0.519 152 D N -1.147 119.257 120.400 0.005 0.000 2.280 152 D HA 0.490 5.130 4.640 -0.000 0.000 0.243 152 D C 0.627 176.931 176.300 0.006 0.000 1.129 152 D CA -0.320 53.683 54.000 0.004 0.000 0.848 152 D CB 0.867 41.668 40.800 0.002 0.000 1.107 152 D HN 0.348 nan 8.370 nan 0.000 0.471 153 C N 2.952 122.257 119.300 0.008 0.000 2.881 153 C HA 0.131 4.591 4.460 -0.000 0.000 0.290 153 C C 2.159 177.154 174.990 0.009 0.000 1.362 153 C CA 0.114 59.139 59.018 0.012 0.000 1.757 153 C CB -1.545 26.206 27.740 0.017 0.000 2.265 153 C HN 0.791 nan 8.230 nan 0.000 0.600 154 S N 1.559 117.261 115.700 0.003 0.000 2.387 154 S HA -0.065 4.405 4.470 -0.000 0.000 0.226 154 S C 1.989 176.586 174.600 -0.005 0.000 1.026 154 S CA 1.314 59.513 58.200 -0.001 0.000 0.972 154 S CB -0.273 62.925 63.200 -0.004 0.000 0.814 154 S HN 0.579 nan 8.310 nan 0.000 0.477 155 A N 2.039 124.855 122.820 -0.006 0.000 1.877 155 A HA 0.098 4.418 4.320 -0.000 0.000 0.216 155 A C 2.241 179.816 177.584 -0.014 0.000 1.186 155 A CA 1.537 53.566 52.037 -0.013 0.000 0.620 155 A CB -1.041 17.951 19.000 -0.013 0.000 0.822 155 A HN 0.519 nan 8.150 nan 0.000 0.443 156 L N 0.011 121.233 121.223 -0.000 0.000 1.990 156 L HA -0.157 4.183 4.340 -0.000 0.000 0.213 156 L C 2.743 179.624 176.870 0.018 0.000 1.072 156 L CA 2.444 57.292 54.840 0.014 0.000 0.755 156 L CB -0.872 41.205 42.059 0.029 0.000 0.889 156 L HN 0.374 nan 8.230 nan 0.000 0.432 157 A N -1.781 121.051 122.820 0.020 0.000 1.997 157 A HA -0.295 4.025 4.320 -0.000 0.000 0.221 157 A C 2.538 180.125 177.584 0.006 0.000 1.172 157 A CA 2.230 54.280 52.037 0.023 0.000 0.645 157 A CB -1.124 17.883 19.000 0.012 0.000 0.813 157 A HN 0.581 nan 8.150 nan 0.000 0.454 158 S N -1.108 114.582 115.700 -0.017 0.000 2.357 158 S HA -0.169 4.301 4.470 -0.000 0.000 0.221 158 S C 2.028 176.575 174.600 -0.088 0.000 1.031 158 S CA 1.422 59.599 58.200 -0.039 0.000 0.982 158 S CB -0.326 62.851 63.200 -0.039 0.000 0.853 158 S HN 0.688 nan 8.310 nan 0.000 0.458 159 E N 0.280 120.409 120.200 -0.119 0.000 2.058 159 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 159 E C 1.975 178.358 176.600 -0.362 0.000 0.997 159 E CA 1.604 57.840 56.400 -0.275 0.000 0.801 159 E CB -0.240 29.356 29.700 -0.173 0.000 0.746 159 E HN 0.621 nan 8.360 nan 0.000 0.450 160 I N 0.788 121.326 120.570 -0.053 0.000 2.226 160 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 160 I C 2.619 178.875 176.117 0.231 0.000 1.100 160 I CA 0.927 62.322 61.300 0.159 0.000 1.374 160 I CB -0.389 37.753 38.000 0.238 0.000 1.057 160 I HN 0.165 nan 8.210 nan 0.000 0.413 161 A N 1.198 124.095 122.820 0.129 0.000 1.892 161 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 161 A C 2.464 180.114 177.584 0.110 0.000 1.188 161 A CA 2.130 54.248 52.037 0.135 0.000 0.631 161 A CB -1.610 17.410 19.000 0.033 0.000 0.822 161 A HN 0.472 nan 8.150 nan 0.000 0.447 162 G N -1.186 107.582 108.800 -0.053 0.000 2.529 162 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.219 162 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.219 162 G C 1.430 176.325 174.900 -0.008 0.000 1.177 162 G CA 1.488 46.518 45.100 -0.116 0.000 0.773 162 G HN 0.543 nan 8.290 nan 0.000 0.573 163 Y N -0.012 120.328 120.300 0.067 0.000 2.181 163 Y HA 0.069 4.619 4.550 -0.000 0.000 0.288 163 Y C 2.609 178.487 175.900 -0.035 0.000 1.146 163 Y CA 0.415 58.509 58.100 -0.011 0.000 1.164 163 Y CB -1.084 37.332 38.460 -0.073 0.000 0.982 163 Y HN 0.176 nan 8.280 nan 0.000 0.515 164 F N 0.667 120.720 119.950 0.173 0.000 2.069 164 F HA -0.254 4.273 4.527 -0.000 0.000 0.298 164 F C 2.217 178.061 175.800 0.072 0.000 1.113 164 F CA 1.859 59.919 58.000 0.100 0.000 1.214 164 F CB -0.655 38.383 39.000 0.065 0.000 0.978 164 F HN 0.032 nan 8.300 nan 0.000 0.474 165 D N 0.019 120.565 120.400 0.243 0.000 2.133 165 D HA -0.193 4.447 4.640 -0.000 0.000 0.195 165 D C 2.362 178.726 176.300 0.108 0.000 0.997 165 D CA 1.473 55.556 54.000 0.137 0.000 0.840 165 D CB -0.447 40.404 40.800 0.086 0.000 0.947 165 D HN 0.375 nan 8.370 nan 0.000 0.452 166 R N 0.994 121.558 120.500 0.107 0.000 2.115 166 R HA 0.103 4.443 4.340 -0.000 0.000 0.226 166 R C 2.128 178.474 176.300 0.077 0.000 1.100 166 R CA 1.196 57.347 56.100 0.086 0.000 0.980 166 R CB -0.471 29.881 30.300 0.087 0.000 0.875 166 R HN 0.055 nan 8.270 nan 0.000 0.445 167 A N 2.032 124.902 122.820 0.083 0.000 1.883 167 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 167 A C 2.577 180.214 177.584 0.089 0.000 1.186 167 A CA 1.868 53.946 52.037 0.069 0.000 0.624 167 A CB -0.762 18.271 19.000 0.054 0.000 0.822 167 A HN 0.528 nan 8.150 nan 0.000 0.444 168 A N -0.165 122.719 122.820 0.108 0.000 1.877 168 A HA 0.147 4.467 4.320 -0.000 0.000 0.216 168 A C 2.523 180.152 177.584 0.075 0.000 1.186 168 A CA 2.200 54.294 52.037 0.095 0.000 0.620 168 A CB -1.134 17.922 19.000 0.094 0.000 0.822 168 A HN 1.177 nan 8.150 nan 0.000 0.443 169 A N -0.376 122.484 122.820 0.067 0.000 1.978 169 A HA 0.113 4.433 4.320 -0.000 0.000 0.220 169 A C 2.369 179.985 177.584 0.054 0.000 1.170 169 A CA 2.163 54.232 52.037 0.054 0.000 0.636 169 A CB -0.760 18.269 19.000 0.049 0.000 0.810 169 A HN 1.084 nan 8.150 nan 0.000 0.448 170 A N -0.610 122.245 122.820 0.057 0.000 2.021 170 A HA 0.377 4.697 4.320 -0.000 0.000 0.216 170 A C 1.364 178.985 177.584 0.062 0.000 1.163 170 A CA 1.020 53.084 52.037 0.046 0.000 0.676 170 A CB -0.841 18.175 19.000 0.028 0.000 0.818 170 A HN 1.003 nan 8.150 nan 0.000 0.453 171 V N -3.491 116.483 119.914 0.101 0.000 3.503 171 V HA 0.813 4.933 4.120 -0.000 0.000 0.294 171 V C 0.296 176.466 176.094 0.127 0.000 1.102 171 V CA -0.014 62.394 62.300 0.180 0.000 0.979 171 V CB 0.652 32.647 31.823 0.286 0.000 1.240 171 V HN 1.667 nan 8.190 nan 0.000 0.444 172 S N 0.000 115.770 115.700 0.117 0.000 2.498 172 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 172 S CA 0.000 58.237 58.200 0.062 0.000 1.107 172 S CB 0.000 63.232 63.200 0.054 0.000 0.593 172 S HN 0.000 nan 8.310 nan 0.000 0.517