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 1iin_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKTRKGIILA GGSGTRLYPV TMAVSQQLLP IYDKPMIYYP LSTLMLAGIR DATA SEQUENCE DILIISTPQD TPRFQQLLGD GSQWGLNLQY KVQPSPDGLA QAFIIGEEFI DATA SEQUENCE GHDDCALVLG DNIFYGHDLP KLMEAAVNKE SGATVFAYHV NDPERYGVVE DATA SEQUENCE FDQKGTAVSL EEKPLQPKSN YAVTGLYFYD NSVVEMAKNL KPSARGELEI DATA SEQUENCE TDINRIYMEQ GRLSVAMMGR GYAWLDTGTH QSLIEASNFI ATIEERQGLK DATA SEQUENCE VSCPEEIAFR KNFINAQQVI ELAGPLSKND YGKYLLKMV 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 0.000 176.317 176.300 0.029 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 K N 1.558 121.976 120.400 0.030 0.000 2.270 2 K HA 0.411 4.731 4.320 0.001 0.000 0.276 2 K C -0.461 176.180 176.600 0.068 0.000 1.023 2 K CA -0.351 55.960 56.287 0.041 0.000 0.955 2 K CB 1.173 33.696 32.500 0.038 0.000 0.975 2 K HN 0.652 nan 8.250 nan 0.000 0.471 3 T N 3.781 118.400 114.554 0.109 0.000 2.817 3 T HA 0.073 4.424 4.350 0.001 0.000 0.295 3 T C 0.843 175.627 174.700 0.140 0.000 0.958 3 T CA -0.061 62.136 62.100 0.160 0.000 1.157 3 T CB 0.338 69.392 68.868 0.309 0.000 0.898 3 T HN 0.339 nan 8.240 nan 0.000 0.536 4 R N 2.076 122.630 120.500 0.090 0.000 2.572 4 R HA 0.232 4.573 4.340 0.001 0.000 0.370 4 R C -0.081 176.247 176.300 0.047 0.000 1.005 4 R CA -0.087 56.051 56.100 0.063 0.000 1.146 4 R CB 0.644 30.961 30.300 0.028 0.000 1.390 4 R HN 0.521 nan 8.270 nan 0.000 0.553 5 K N -0.232 120.204 120.400 0.060 0.000 2.375 5 K HA 0.674 4.994 4.320 0.001 0.000 0.249 5 K C -0.312 176.395 176.600 0.178 0.000 0.942 5 K CA -0.649 55.689 56.287 0.084 0.000 0.806 5 K CB 2.609 35.024 32.500 -0.142 0.000 1.227 5 K HN 0.063 nan 8.250 nan 0.000 0.430 6 G N 1.624 110.590 108.800 0.277 0.000 2.660 6 G HA2 0.682 4.643 3.960 0.001 0.000 0.294 6 G HA3 0.682 4.643 3.960 0.001 0.000 0.294 6 G C -1.326 173.650 174.900 0.127 0.000 1.369 6 G CA -0.616 44.578 45.100 0.157 0.000 0.912 6 G HN 0.446 nan 8.290 nan 0.000 0.479 7 I N 0.938 121.519 120.570 0.019 0.000 2.498 7 I HA 0.394 4.564 4.170 0.001 0.000 0.290 7 I C -0.627 175.408 176.117 -0.136 0.000 1.032 7 I CA -0.704 60.523 61.300 -0.122 0.000 1.073 7 I CB 2.326 40.240 38.000 -0.143 0.000 1.251 7 I HN 0.198 nan 8.210 nan 0.000 0.426 8 I N 6.624 127.082 120.570 -0.187 0.000 2.330 8 I HA 0.222 4.393 4.170 0.001 0.000 0.289 8 I C -0.582 175.424 176.117 -0.185 0.000 1.001 8 I CA -0.709 60.493 61.300 -0.164 0.000 1.193 8 I CB 1.611 39.503 38.000 -0.180 0.000 1.345 8 I HN 0.319 nan 8.210 nan 0.000 0.461 9 L N 7.680 128.823 121.223 -0.135 0.000 2.282 9 L HA 0.512 4.852 4.340 0.001 0.000 0.287 9 L C 0.444 177.255 176.870 -0.098 0.000 1.075 9 L CA 0.268 55.035 54.840 -0.122 0.000 0.839 9 L CB 0.761 42.765 42.059 -0.092 0.000 1.219 9 L HN 0.687 nan 8.230 nan 0.000 0.434 10 A N 4.153 126.893 122.820 -0.133 0.000 2.956 10 A HA 0.721 5.041 4.320 0.001 0.000 0.294 10 A C 0.511 178.103 177.584 0.014 0.000 0.993 10 A CA 0.102 52.071 52.037 -0.113 0.000 1.032 10 A CB -0.368 18.407 19.000 -0.376 0.000 1.129 10 A HN 0.755 nan 8.150 nan 0.000 0.505 11 G N -0.534 108.283 108.800 0.027 0.000 2.849 11 G HA2 0.697 4.658 3.960 0.001 0.000 0.174 11 G HA3 0.697 4.658 3.960 0.001 0.000 0.174 11 G C 0.576 175.517 174.900 0.068 0.000 1.370 11 G CA -0.259 44.881 45.100 0.068 0.000 1.040 11 G HN 1.791 nan 8.290 nan 0.000 0.582 12 G N -2.041 106.790 108.800 0.051 0.000 2.721 12 G HA2 0.216 4.176 3.960 0.001 0.000 0.686 12 G HA3 0.216 4.176 3.960 0.001 0.000 0.686 12 G C 0.724 175.655 174.900 0.053 0.000 1.236 12 G CA 0.694 45.817 45.100 0.038 0.000 0.786 12 G HN 1.764 nan 8.290 nan 0.000 0.616 13 S N 0.188 115.908 115.700 0.034 0.000 2.524 13 S HA 0.420 4.890 4.470 0.001 0.000 0.216 13 S C 2.173 176.809 174.600 0.060 0.000 0.987 13 S CA 1.196 59.435 58.200 0.064 0.000 0.909 13 S CB 0.421 63.661 63.200 0.065 0.000 0.781 13 S HN 2.863 nan 8.310 nan 0.000 0.521 14 G N 1.859 110.645 108.800 -0.023 0.000 2.176 14 G HA2 -0.342 3.619 3.960 0.001 0.000 0.252 14 G HA3 -0.342 3.619 3.960 0.001 0.000 0.252 14 G C 0.816 175.512 174.900 -0.339 0.000 1.024 14 G CA 0.908 45.968 45.100 -0.068 0.000 0.755 14 G HN 0.978 nan 8.290 nan 0.000 0.507 15 T N -1.945 112.254 114.554 -0.593 0.000 2.803 15 T HA -0.146 4.204 4.350 0.001 0.000 0.269 15 T C 2.119 176.408 174.700 -0.684 0.000 1.052 15 T CA 1.603 62.992 62.100 -1.184 0.000 1.136 15 T CB -0.247 68.235 68.868 -0.643 0.000 0.864 15 T HN 0.567 nan 8.240 nan 0.000 0.467 16 R N 0.542 120.830 120.500 -0.353 0.000 2.193 16 R HA 0.195 4.536 4.340 0.001 0.000 0.229 16 R C 1.734 177.912 176.300 -0.205 0.000 1.110 16 R CA 0.863 56.827 56.100 -0.227 0.000 0.988 16 R CB -0.342 29.856 30.300 -0.170 0.000 0.871 16 R HN 0.427 nan 8.270 nan 0.000 0.458 17 L N 0.067 121.195 121.223 -0.159 0.000 2.769 17 L HA 0.200 4.541 4.340 0.001 0.000 0.240 17 L C -0.328 176.703 176.870 0.269 0.000 1.163 17 L CA -0.625 54.184 54.840 -0.052 0.000 0.962 17 L CB 0.174 42.238 42.059 0.009 0.000 1.258 17 L HN 0.018 nan 8.230 nan 0.000 0.513 18 Y N 1.863 122.212 120.300 0.083 0.000 2.683 18 Y HA 0.010 4.561 4.550 0.001 0.000 0.340 18 Y C -0.916 175.080 175.900 0.160 0.000 1.245 18 Y CA -2.306 55.853 58.100 0.098 0.000 1.485 18 Y CB -0.191 38.301 38.460 0.053 0.000 1.328 18 Y HN 0.042 nan 8.280 nan 0.000 0.603 19 P HA 0.009 nan 4.420 nan 0.000 0.255 19 P C 1.197 178.543 177.300 0.076 0.000 1.248 19 P CA 0.445 63.595 63.100 0.083 0.000 0.807 19 P CB 0.438 32.133 31.700 -0.008 0.000 1.150 20 V N 1.667 121.666 119.914 0.143 0.000 2.324 20 V HA -0.200 3.920 4.120 0.001 0.000 0.250 20 V C 2.446 178.612 176.094 0.120 0.000 1.060 20 V CA 2.816 65.180 62.300 0.106 0.000 1.042 20 V CB -1.859 30.056 31.823 0.154 0.000 0.650 20 V HN 0.346 nan 8.190 nan 0.000 0.450 21 T N -3.332 111.352 114.554 0.216 0.000 3.169 21 T HA 0.128 4.478 4.350 0.001 0.000 0.250 21 T C 1.469 176.282 174.700 0.188 0.000 1.111 21 T CA 0.340 62.569 62.100 0.215 0.000 1.010 21 T CB -0.119 68.900 68.868 0.251 0.000 0.984 21 T HN 0.325 nan 8.240 nan 0.000 0.537 22 M N 0.987 120.591 119.600 0.007 0.000 2.200 22 M HA 0.188 4.668 4.480 0.001 0.000 0.265 22 M C 2.113 178.360 176.300 -0.088 0.000 1.066 22 M CA 1.373 56.541 55.300 -0.221 0.000 1.127 22 M CB -0.015 32.343 32.600 -0.403 0.000 1.379 22 M HN 0.449 nan 8.290 nan 0.000 0.420 23 A N -0.218 122.574 122.820 -0.047 0.000 2.606 23 A HA 0.521 4.841 4.320 0.001 0.000 0.290 23 A C -0.262 177.306 177.584 -0.026 0.000 1.174 23 A CA -0.298 51.715 52.037 -0.040 0.000 0.958 23 A CB 0.497 19.467 19.000 -0.050 0.000 1.194 23 A HN 0.149 nan 8.150 nan 0.000 0.526 24 V N -0.122 119.790 119.914 -0.003 0.000 2.789 24 V HA 0.312 4.432 4.120 0.001 0.000 0.300 24 V C 0.195 176.301 176.094 0.019 0.000 1.184 24 V CA -0.716 61.578 62.300 -0.011 0.000 0.930 24 V CB 1.597 33.418 31.823 -0.004 0.000 1.041 24 V HN 0.339 nan 8.190 nan 0.000 0.430 25 S N 2.497 118.190 115.700 -0.012 0.000 2.558 25 S HA 0.025 4.495 4.470 0.001 0.000 0.288 25 S C 1.216 175.870 174.600 0.091 0.000 1.318 25 S CA 0.698 58.923 58.200 0.041 0.000 1.056 25 S CB 1.068 64.258 63.200 -0.017 0.000 0.853 25 S HN 0.919 nan 8.310 nan 0.000 0.505 26 Q N 2.641 122.515 119.800 0.122 0.000 2.112 26 Q HA -0.227 4.114 4.340 0.001 0.000 0.206 26 Q C 1.411 177.501 176.000 0.149 0.000 0.987 26 Q CA 1.971 57.844 55.803 0.117 0.000 0.858 26 Q CB -0.175 28.619 28.738 0.094 0.000 0.905 26 Q HN 0.850 nan 8.270 nan 0.000 0.420 27 Q N -0.108 119.832 119.800 0.233 0.000 2.515 27 Q HA 0.059 4.400 4.340 0.001 0.000 0.212 27 Q C 1.158 177.373 176.000 0.360 0.000 0.970 27 Q CA 0.585 56.571 55.803 0.305 0.000 0.941 27 Q CB 0.255 29.198 28.738 0.342 0.000 0.998 27 Q HN 0.409 nan 8.270 nan 0.000 0.518 28 L N -0.645 120.707 121.223 0.216 0.000 2.664 28 L HA 0.217 4.558 4.340 0.001 0.000 0.233 28 L C -0.024 176.886 176.870 0.065 0.000 1.113 28 L CA -0.251 54.655 54.840 0.110 0.000 0.896 28 L CB 0.267 42.289 42.059 -0.061 0.000 1.163 28 L HN 0.170 nan 8.230 nan 0.000 0.497 29 L N 2.774 124.046 121.223 0.082 0.000 2.490 29 L HA 0.116 4.456 4.340 0.001 0.000 0.274 29 L C -1.855 175.056 176.870 0.067 0.000 1.201 29 L CA -1.493 53.385 54.840 0.063 0.000 0.869 29 L CB -0.024 42.079 42.059 0.072 0.000 1.123 29 L HN -0.150 nan 8.230 nan 0.000 0.484 30 P HA 0.096 nan 4.420 nan 0.000 0.276 30 P C -0.787 176.572 177.300 0.097 0.000 1.230 30 P CA -0.137 62.999 63.100 0.060 0.000 0.776 30 P CB 1.202 32.919 31.700 0.027 0.000 0.888 31 I N 5.702 126.366 120.570 0.156 0.000 2.460 31 I HA 0.092 4.262 4.170 0.001 0.000 0.277 31 I C 0.909 177.203 176.117 0.295 0.000 1.057 31 I CA -0.337 61.046 61.300 0.138 0.000 1.179 31 I CB -0.682 37.284 38.000 -0.056 0.000 1.329 31 I HN 0.546 nan 8.210 nan 0.000 0.478 32 Y N 5.421 125.770 120.300 0.082 0.000 2.802 32 Y HA -0.447 4.104 4.550 0.001 0.000 0.472 32 Y C 1.016 176.967 175.900 0.085 0.000 1.142 32 Y CA 2.285 60.433 58.100 0.080 0.000 2.747 32 Y CB -0.894 37.621 38.460 0.091 0.000 1.149 32 Y HN 0.642 nan 8.280 nan 0.000 0.613 33 D N 1.868 122.164 120.400 -0.174 0.000 2.395 33 D HA 0.222 4.863 4.640 0.001 0.000 0.213 33 D C -0.012 176.268 176.300 -0.034 0.000 1.110 33 D CA 0.624 54.452 54.000 -0.287 0.000 0.835 33 D CB 0.041 40.565 40.800 -0.459 0.000 0.965 33 D HN 0.707 nan 8.370 nan 0.000 0.505 34 K N -0.866 119.547 120.400 0.023 0.000 2.568 34 K HA 0.443 4.764 4.320 0.001 0.000 0.273 34 K C -3.396 173.136 176.600 -0.112 0.000 0.951 34 K CA -1.634 54.569 56.287 -0.140 0.000 0.854 34 K CB 1.866 34.316 32.500 -0.084 0.000 1.424 34 K HN -0.316 nan 8.250 nan 0.000 0.427 35 P HA -0.081 nan 4.420 nan 0.000 0.268 35 P C 0.641 178.029 177.300 0.147 0.000 1.208 35 P CA -0.193 62.851 63.100 -0.094 0.000 0.777 35 P CB 0.704 32.318 31.700 -0.143 0.000 0.875 36 M N 2.951 122.692 119.600 0.234 0.000 2.089 36 M HA -0.198 4.283 4.480 0.001 0.000 0.257 36 M C 1.895 178.439 176.300 0.407 0.000 1.071 36 M CA 1.958 57.453 55.300 0.326 0.000 1.096 36 M CB -0.496 32.219 32.600 0.191 0.000 1.330 36 M HN 0.304 nan 8.290 nan 0.000 0.403 37 I N -0.281 120.491 120.570 0.338 0.000 2.700 37 I HA -0.303 3.867 4.170 0.001 0.000 0.261 37 I C 1.393 177.737 176.117 0.378 0.000 1.219 37 I CA 0.979 62.459 61.300 0.301 0.000 1.463 37 I CB -0.155 37.992 38.000 0.245 0.000 1.092 37 I HN 0.322 nan 8.210 nan 0.000 0.452 38 Y N 0.141 120.538 120.300 0.161 0.000 2.333 38 Y HA -0.242 4.308 4.550 0.000 0.000 0.290 38 Y C 2.076 177.922 175.900 -0.089 0.000 1.144 38 Y CA 1.179 59.288 58.100 0.016 0.000 1.228 38 Y CB -1.044 37.357 38.460 -0.098 0.000 0.985 38 Y HN 0.254 nan 8.280 nan 0.000 0.542 39 Y N 0.140 120.587 120.300 0.245 0.000 2.109 39 Y HA -0.136 4.414 4.550 0.001 0.000 0.285 39 Y C 0.050 175.996 175.900 0.076 0.000 1.131 39 Y CA 1.404 59.595 58.100 0.152 0.000 1.121 39 Y CB -2.115 36.424 38.460 0.132 0.000 0.987 39 Y HN 0.043 nan 8.280 nan 0.000 0.495 40 P HA -0.157 nan 4.420 nan 0.000 0.220 40 P C 1.794 179.114 177.300 0.033 0.000 1.148 40 P CA 1.218 64.341 63.100 0.037 0.000 0.803 40 P CB 0.012 31.707 31.700 -0.009 0.000 0.782 41 L N 0.482 121.743 121.223 0.063 0.000 2.046 41 L HA -0.095 4.245 4.340 0.001 0.000 0.208 41 L C 2.399 179.292 176.870 0.039 0.000 1.077 41 L CA 2.033 56.902 54.840 0.048 0.000 0.747 41 L CB -1.517 40.587 42.059 0.074 0.000 0.896 41 L HN -0.155 nan 8.230 nan 0.000 0.432 42 S N -0.992 114.719 115.700 0.018 0.000 2.383 42 S HA -0.189 4.282 4.470 0.001 0.000 0.229 42 S C 1.789 176.419 174.600 0.050 0.000 1.030 42 S CA 1.659 59.863 58.200 0.007 0.000 1.002 42 S CB -0.532 62.658 63.200 -0.016 0.000 0.829 42 S HN 0.629 nan 8.310 nan 0.000 0.467 43 T N 2.829 117.421 114.554 0.063 0.000 2.746 43 T HA 0.009 4.359 4.350 0.001 0.000 0.267 43 T C 1.728 176.475 174.700 0.077 0.000 1.039 43 T CA 0.999 63.142 62.100 0.072 0.000 1.142 43 T CB -0.393 68.500 68.868 0.041 0.000 0.866 43 T HN 0.273 nan 8.240 nan 0.000 0.444 44 L N 0.170 121.429 121.223 0.060 0.000 2.056 44 L HA -0.064 4.276 4.340 0.001 0.000 0.207 44 L C 2.696 179.646 176.870 0.134 0.000 1.078 44 L CA 1.328 56.217 54.840 0.081 0.000 0.749 44 L CB -0.573 41.513 42.059 0.045 0.000 0.901 44 L HN 0.313 nan 8.230 nan 0.000 0.433 45 M N -0.482 119.204 119.600 0.143 0.000 2.159 45 M HA -0.222 4.259 4.480 0.001 0.000 0.263 45 M C 2.227 178.644 176.300 0.194 0.000 1.063 45 M CA 1.704 57.147 55.300 0.239 0.000 1.110 45 M CB -0.384 32.355 32.600 0.232 0.000 1.374 45 M HN 0.222 nan 8.290 nan 0.000 0.411 46 L N -0.321 120.965 121.223 0.105 0.000 2.275 46 L HA -0.099 4.242 4.340 0.001 0.000 0.215 46 L C 2.431 179.355 176.870 0.089 0.000 1.119 46 L CA 0.590 55.468 54.840 0.063 0.000 0.790 46 L CB -0.627 41.457 42.059 0.043 0.000 0.919 46 L HN 0.280 nan 8.230 nan 0.000 0.443 47 A N -0.661 122.242 122.820 0.138 0.000 2.251 47 A HA 0.340 4.660 4.320 0.001 0.000 0.209 47 A C 1.730 179.414 177.584 0.166 0.000 1.187 47 A CA 0.676 52.809 52.037 0.159 0.000 0.823 47 A CB -0.275 18.893 19.000 0.280 0.000 0.846 47 A HN 0.488 nan 8.150 nan 0.000 0.486 48 G N -0.831 108.089 108.800 0.200 0.000 2.176 48 G HA2 -0.212 3.748 3.960 0.001 0.000 0.253 48 G HA3 -0.212 3.748 3.960 0.001 0.000 0.253 48 G C 0.102 175.113 174.900 0.185 0.000 0.979 48 G CA 0.173 45.416 45.100 0.239 0.000 0.641 48 G HN 0.463 nan 8.290 nan 0.000 0.530 49 I N 0.625 121.296 120.570 0.169 0.000 2.396 49 I HA 0.341 4.512 4.170 0.001 0.000 0.289 49 I C 1.537 177.684 176.117 0.051 0.000 1.056 49 I CA -0.305 61.059 61.300 0.106 0.000 1.365 49 I CB 1.006 39.079 38.000 0.122 0.000 1.407 49 I HN 0.053 nan 8.210 nan 0.000 0.509 50 R N 2.516 122.990 120.500 -0.042 0.000 2.446 50 R HA 0.115 4.455 4.340 0.001 0.000 0.254 50 R C -0.418 175.861 176.300 -0.035 0.000 0.918 50 R CA -0.136 55.888 56.100 -0.126 0.000 1.069 50 R CB 0.430 30.513 30.300 -0.363 0.000 1.194 50 R HN 0.530 nan 8.270 nan 0.000 0.534 51 D N 1.178 121.599 120.400 0.035 0.000 2.427 51 D HA 0.351 4.991 4.640 0.001 0.000 0.226 51 D C -0.890 175.571 176.300 0.269 0.000 1.076 51 D CA -0.185 53.890 54.000 0.125 0.000 0.849 51 D CB 0.493 41.347 40.800 0.089 0.000 1.052 51 D HN -0.009 nan 8.370 nan 0.000 0.515 52 I N 3.069 123.723 120.570 0.139 0.000 2.582 52 I HA 0.312 4.483 4.170 0.001 0.000 0.292 52 I C -0.998 174.864 176.117 -0.424 0.000 1.066 52 I CA -1.332 59.953 61.300 -0.024 0.000 1.053 52 I CB 2.213 40.176 38.000 -0.062 0.000 1.241 52 I HN 0.226 nan 8.210 nan 0.000 0.421 53 L N 7.463 128.211 121.223 -0.791 0.000 2.296 53 L HA 0.605 4.945 4.340 0.001 0.000 0.286 53 L C -0.923 175.596 176.870 -0.586 0.000 1.023 53 L CA 0.003 54.270 54.840 -0.955 0.000 0.812 53 L CB 0.988 42.178 42.059 -1.448 0.000 1.223 53 L HN 0.393 nan 8.230 nan 0.000 0.421 54 I N 6.453 126.671 120.570 -0.587 0.000 2.354 54 I HA 0.382 4.552 4.170 0.001 0.000 0.292 54 I C -0.449 175.496 176.117 -0.287 0.000 0.989 54 I CA -0.383 60.646 61.300 -0.451 0.000 1.188 54 I CB 1.373 39.047 38.000 -0.542 0.000 1.342 54 I HN 0.524 nan 8.210 nan 0.000 0.457 55 I N 5.424 125.861 120.570 -0.222 0.000 2.378 55 I HA 0.419 4.589 4.170 0.001 0.000 0.291 55 I C 0.109 176.186 176.117 -0.067 0.000 0.992 55 I CA 0.048 61.274 61.300 -0.122 0.000 1.154 55 I CB 1.872 39.788 38.000 -0.140 0.000 1.315 55 I HN 0.553 nan 8.210 nan 0.000 0.448 56 S N 3.028 118.749 115.700 0.036 0.000 2.880 56 S HA 0.571 5.042 4.470 0.001 0.000 0.308 56 S C -0.349 174.318 174.600 0.112 0.000 1.195 56 S CA -0.418 57.850 58.200 0.114 0.000 0.866 56 S CB 1.631 65.020 63.200 0.315 0.000 1.254 56 S HN 0.712 nan 8.310 nan 0.000 0.571 57 T N 0.356 114.991 114.554 0.136 0.000 2.816 57 T HA 0.456 4.806 4.350 0.001 0.000 0.282 57 T C -2.141 172.605 174.700 0.076 0.000 0.993 57 T CA -1.098 61.054 62.100 0.088 0.000 0.994 57 T CB 0.326 69.244 68.868 0.083 0.000 1.025 57 T HN 0.311 nan 8.240 nan 0.000 0.529 58 P HA -0.088 nan 4.420 nan 0.000 0.215 58 P C 1.719 179.035 177.300 0.025 0.000 1.153 58 P CA 1.282 64.402 63.100 0.033 0.000 0.853 58 P CB 0.031 31.744 31.700 0.022 0.000 0.788 59 Q N -1.039 118.775 119.800 0.024 0.000 2.123 59 Q HA -0.112 4.228 4.340 0.001 0.000 0.199 59 Q C 1.368 177.360 176.000 -0.013 0.000 0.966 59 Q CA 1.093 56.898 55.803 0.003 0.000 0.845 59 Q CB -0.332 28.408 28.738 0.003 0.000 0.907 59 Q HN 0.327 nan 8.270 nan 0.000 0.439 60 D N -0.392 120.020 120.400 0.020 0.000 2.271 60 D HA -0.031 4.609 4.640 0.001 0.000 0.206 60 D C 1.652 177.972 176.300 0.033 0.000 0.967 60 D CA 0.758 54.742 54.000 -0.028 0.000 0.867 60 D CB -0.047 40.787 40.800 0.056 0.000 0.960 60 D HN 0.104 nan 8.370 nan 0.000 0.509 61 T N 2.079 116.731 114.554 0.164 0.000 2.699 61 T HA -0.103 4.248 4.350 0.001 0.000 0.268 61 T C -0.837 173.895 174.700 0.053 0.000 1.036 61 T CA 1.328 63.571 62.100 0.239 0.000 1.147 61 T CB -1.012 67.957 68.868 0.167 0.000 0.862 61 T HN 0.254 nan 8.240 nan 0.000 0.446 62 P HA -0.051 nan 4.420 nan 0.000 0.223 62 P C 1.197 178.412 177.300 -0.142 0.000 1.151 62 P CA 0.947 63.977 63.100 -0.116 0.000 0.787 62 P CB -0.008 31.638 31.700 -0.090 0.000 0.788 63 R N -0.720 119.670 120.500 -0.183 0.000 2.093 63 R HA 0.045 4.386 4.340 0.001 0.000 0.224 63 R C 2.431 178.590 176.300 -0.235 0.000 1.101 63 R CA 0.901 56.850 56.100 -0.251 0.000 0.979 63 R CB -1.567 28.507 30.300 -0.377 0.000 0.877 63 R HN 0.279 nan 8.270 nan 0.000 0.441 64 F N 2.309 122.264 119.950 0.008 0.000 2.186 64 F HA -0.125 4.402 4.527 0.001 0.000 0.299 64 F C 2.755 178.556 175.800 0.001 0.000 1.090 64 F CA 1.145 59.199 58.000 0.090 0.000 1.307 64 F CB -0.233 38.900 39.000 0.222 0.000 1.019 64 F HN 0.041 nan 8.300 nan 0.000 0.489 65 Q N -0.004 119.711 119.800 -0.141 0.000 2.084 65 Q HA -0.293 4.047 4.340 0.001 0.000 0.202 65 Q C 2.233 178.136 176.000 -0.162 0.000 0.978 65 Q CA 1.763 57.305 55.803 -0.436 0.000 0.844 65 Q CB -0.382 27.990 28.738 -0.610 0.000 0.898 65 Q HN 0.505 nan 8.270 nan 0.000 0.426 66 Q N 0.484 120.213 119.800 -0.119 0.000 2.124 66 Q HA -0.207 4.133 4.340 0.001 0.000 0.202 66 Q C 2.055 178.036 176.000 -0.032 0.000 0.977 66 Q CA 1.100 56.855 55.803 -0.080 0.000 0.850 66 Q CB -0.028 28.660 28.738 -0.084 0.000 0.901 66 Q HN 0.324 nan 8.270 nan 0.000 0.429 67 L N -0.056 121.178 121.223 0.018 0.000 2.044 67 L HA -0.071 4.270 4.340 0.001 0.000 0.205 67 L C 1.730 178.654 176.870 0.090 0.000 1.075 67 L CA 1.729 56.623 54.840 0.089 0.000 0.747 67 L CB -0.113 42.058 42.059 0.186 0.000 0.903 67 L HN 0.311 nan 8.230 nan 0.000 0.435 68 L N -1.478 119.802 121.223 0.094 0.000 2.575 68 L HA 0.426 4.767 4.340 0.001 0.000 0.228 68 L C 1.479 178.290 176.870 -0.098 0.000 1.075 68 L CA 0.180 55.007 54.840 -0.023 0.000 0.867 68 L CB -0.739 41.405 42.059 0.142 0.000 1.097 68 L HN 0.442 nan 8.230 nan 0.000 0.485 69 G N 2.268 111.053 108.800 -0.025 0.000 2.574 69 G HA2 -0.403 3.557 3.960 0.001 0.000 0.282 69 G HA3 -0.403 3.557 3.960 0.001 0.000 0.282 69 G C 0.235 175.171 174.900 0.059 0.000 1.257 69 G CA 0.512 45.587 45.100 -0.042 0.000 0.956 69 G HN 0.522 nan 8.290 nan 0.000 0.560 70 D N 0.450 120.856 120.400 0.010 0.000 2.340 70 D HA 0.375 5.016 4.640 0.001 0.000 0.220 70 D C 1.880 178.167 176.300 -0.022 0.000 1.039 70 D CA 1.216 55.245 54.000 0.048 0.000 0.866 70 D CB -0.416 40.400 40.800 0.027 0.000 0.913 70 D HN 2.187 nan 8.370 nan 0.000 0.523 71 G N 0.403 109.131 108.800 -0.119 0.000 2.189 71 G HA2 -0.397 3.564 3.960 0.001 0.000 0.267 71 G HA3 -0.397 3.564 3.960 0.001 0.000 0.267 71 G C 1.270 176.094 174.900 -0.126 0.000 0.975 71 G CA 1.017 46.002 45.100 -0.191 0.000 0.644 71 G HN 0.689 nan 8.290 nan 0.000 0.537 72 S N 0.484 116.131 115.700 -0.088 0.000 2.442 72 S HA -0.157 4.313 4.470 0.001 0.000 0.236 72 S C 2.136 176.725 174.600 -0.018 0.000 1.007 72 S CA 1.649 59.831 58.200 -0.029 0.000 0.965 72 S CB -0.239 62.951 63.200 -0.017 0.000 0.773 72 S HN 0.924 nan 8.310 nan 0.000 0.504 73 Q N -0.020 119.706 119.800 -0.124 0.000 2.364 73 Q HA -0.095 4.246 4.340 0.001 0.000 0.207 73 Q C 0.545 176.633 176.000 0.147 0.000 0.970 73 Q CA 0.886 56.644 55.803 -0.074 0.000 0.888 73 Q CB -0.523 28.081 28.738 -0.225 0.000 0.951 73 Q HN 0.827 nan 8.270 nan 0.000 0.469 74 W N 0.230 121.579 121.300 0.082 0.000 2.966 74 W HA 0.514 5.174 4.660 0.000 0.000 0.406 74 W C 0.676 177.294 176.519 0.164 0.000 1.027 74 W CA -0.396 57.023 57.345 0.125 0.000 1.930 74 W CB -0.051 29.472 29.460 0.105 0.000 1.144 74 W HN 0.366 nan 8.180 nan 0.000 0.626 75 G N 1.290 110.252 108.800 0.270 0.000 2.160 75 G HA2 -0.287 3.673 3.960 0.001 0.000 0.251 75 G HA3 -0.287 3.673 3.960 0.001 0.000 0.251 75 G C -0.110 174.794 174.900 0.008 0.000 1.008 75 G CA 0.234 45.424 45.100 0.149 0.000 0.724 75 G HN 0.193 nan 8.290 nan 0.000 0.514 76 L N -0.798 120.458 121.223 0.055 0.000 2.304 76 L HA 0.647 4.988 4.340 0.001 0.000 0.268 76 L C 0.137 177.001 176.870 -0.010 0.000 1.010 76 L CA -1.300 53.539 54.840 -0.003 0.000 0.813 76 L CB 1.660 43.770 42.059 0.085 0.000 1.315 76 L HN 0.100 nan 8.230 nan 0.000 0.445 77 N N 1.721 120.413 118.700 -0.013 0.000 2.573 77 N HA 0.424 5.164 4.740 0.001 0.000 0.262 77 N C -1.627 173.875 175.510 -0.013 0.000 1.029 77 N CA -0.276 52.774 53.050 0.000 0.000 0.882 77 N CB 0.928 39.426 38.487 0.018 0.000 1.204 77 N HN 0.467 nan 8.380 nan 0.000 0.519 78 L N 2.229 123.426 121.223 -0.044 0.000 2.317 78 L HA 0.483 4.823 4.340 0.001 0.000 0.281 78 L C 0.139 176.898 176.870 -0.185 0.000 1.024 78 L CA -0.624 54.122 54.840 -0.157 0.000 0.810 78 L CB 1.791 43.755 42.059 -0.158 0.000 1.240 78 L HN 0.331 nan 8.230 nan 0.000 0.427 79 Q N 1.581 121.150 119.800 -0.384 0.000 2.433 79 Q HA 0.610 4.950 4.340 0.001 0.000 0.279 79 Q C -1.805 173.838 176.000 -0.596 0.000 1.105 79 Q CA -0.696 54.941 55.803 -0.278 0.000 0.815 79 Q CB 2.991 31.619 28.738 -0.184 0.000 1.403 79 Q HN 0.323 nan 8.270 nan 0.000 0.435 80 Y N -0.183 120.052 120.300 -0.107 0.000 2.512 80 Y HA 0.615 5.166 4.550 0.001 0.000 0.348 80 Y C -0.499 175.352 175.900 -0.082 0.000 0.990 80 Y CA -0.872 57.172 58.100 -0.093 0.000 1.033 80 Y CB 2.147 40.586 38.460 -0.034 0.000 1.259 80 Y HN 0.318 nan 8.280 nan 0.000 0.461 81 K N 1.072 121.499 120.400 0.045 0.000 2.523 81 K HA 0.690 5.010 4.320 0.001 0.000 0.257 81 K C -1.855 174.763 176.600 0.031 0.000 0.932 81 K CA -0.771 55.528 56.287 0.020 0.000 0.812 81 K CB 2.500 34.977 32.500 -0.039 0.000 1.326 81 K HN 0.473 nan 8.250 nan 0.000 0.433 82 V N 3.063 122.997 119.914 0.034 0.000 2.509 82 V HA 0.218 4.338 4.120 0.001 0.000 0.284 82 V C -0.144 175.959 176.094 0.016 0.000 1.047 82 V CA -0.447 61.874 62.300 0.036 0.000 0.952 82 V CB 1.381 33.225 31.823 0.036 0.000 0.988 82 V HN 0.711 nan 8.190 nan 0.000 0.469 83 Q N 6.126 125.935 119.800 0.016 0.000 2.431 83 Q HA 0.314 4.655 4.340 0.001 0.000 0.249 83 Q C -2.000 174.009 176.000 0.015 0.000 1.025 83 Q CA -1.667 54.139 55.803 0.005 0.000 0.835 83 Q CB 1.879 30.614 28.738 -0.006 0.000 1.207 83 Q HN 0.465 nan 8.270 nan 0.000 0.490 84 P HA -0.140 nan 4.420 nan 0.000 0.216 84 P C -0.247 177.062 177.300 0.015 0.000 1.153 84 P CA 0.989 64.098 63.100 0.014 0.000 0.858 84 P CB 0.313 32.019 31.700 0.010 0.000 0.789 85 S N -1.973 113.733 115.700 0.011 0.000 2.547 85 S HA 0.419 4.889 4.470 0.001 0.000 0.281 85 S C -2.840 171.764 174.600 0.006 0.000 1.118 85 S CA -1.992 56.215 58.200 0.010 0.000 0.947 85 S CB 1.173 64.378 63.200 0.008 0.000 1.053 85 S HN -0.169 nan 8.310 nan 0.000 0.482 86 P HA 0.250 nan 4.420 nan 0.000 0.249 86 P C -0.596 176.704 177.300 -0.000 0.000 1.737 86 P CA -0.139 62.963 63.100 0.003 0.000 1.128 86 P CB -0.114 31.590 31.700 0.006 0.000 1.942 87 D N 1.423 121.821 120.400 -0.002 0.000 2.328 87 D HA 0.211 4.852 4.640 0.001 0.000 0.226 87 D C 1.297 177.596 176.300 -0.000 0.000 1.066 87 D CA 0.792 54.792 54.000 -0.001 0.000 0.861 87 D CB 0.245 41.045 40.800 -0.000 0.000 0.912 87 D HN 0.468 nan 8.370 nan 0.000 0.521 88 G N -0.104 108.695 108.800 -0.003 0.000 2.402 88 G HA2 -0.144 3.817 3.960 0.001 0.000 0.666 88 G HA3 -0.144 3.817 3.960 0.001 0.000 0.666 88 G C 0.520 175.414 174.900 -0.010 0.000 1.402 88 G CA -0.819 44.282 45.100 0.001 0.000 0.920 88 G HN 0.081 nan 8.290 nan 0.000 0.651 89 L N 0.804 122.026 121.223 -0.003 0.000 2.079 89 L HA -0.141 4.200 4.340 0.001 0.000 0.210 89 L C 3.261 180.106 176.870 -0.042 0.000 1.081 89 L CA 2.360 57.184 54.840 -0.027 0.000 0.752 89 L CB -0.868 41.184 42.059 -0.013 0.000 0.896 89 L HN 0.915 nan 8.230 nan 0.000 0.433 90 A N -0.379 122.458 122.820 0.028 0.000 2.019 90 A HA -0.259 4.061 4.320 0.001 0.000 0.219 90 A C 2.268 179.908 177.584 0.092 0.000 1.164 90 A CA 1.522 53.639 52.037 0.132 0.000 0.644 90 A CB -0.538 18.514 19.000 0.087 0.000 0.805 90 A HN 0.512 nan 8.150 nan 0.000 0.449 91 Q N -0.538 119.263 119.800 0.001 0.000 2.364 91 Q HA -0.085 4.256 4.340 0.001 0.000 0.209 91 Q C 2.009 177.954 176.000 -0.091 0.000 0.977 91 Q CA 1.007 56.799 55.803 -0.018 0.000 0.885 91 Q CB -0.339 28.386 28.738 -0.022 0.000 0.941 91 Q HN 0.661 nan 8.270 nan 0.000 0.464 92 A N -0.025 122.657 122.820 -0.231 0.000 1.978 92 A HA -0.177 4.144 4.320 0.001 0.000 0.220 92 A C 1.461 178.780 177.584 -0.442 0.000 1.170 92 A CA 1.199 52.998 52.037 -0.397 0.000 0.636 92 A CB -0.727 17.908 19.000 -0.608 0.000 0.810 92 A HN 0.514 nan 8.150 nan 0.000 0.448 93 F N -0.591 119.348 119.950 -0.017 0.000 2.512 93 F HA 0.117 4.644 4.527 0.001 0.000 0.296 93 F C 1.947 177.750 175.800 0.005 0.000 1.110 93 F CA 0.505 58.504 58.000 -0.002 0.000 1.446 93 F CB -0.214 38.761 39.000 -0.043 0.000 1.092 93 F HN 0.126 nan 8.300 nan 0.000 0.554 94 I N -0.190 120.444 120.570 0.106 0.000 2.277 94 I HA -0.206 3.964 4.170 0.001 0.000 0.243 94 I C 2.208 178.348 176.117 0.039 0.000 1.094 94 I CA 1.155 62.497 61.300 0.069 0.000 1.393 94 I CB -0.376 37.650 38.000 0.044 0.000 1.078 94 I HN 0.033 nan 8.210 nan 0.000 0.417 95 I N 0.963 121.535 120.570 0.003 0.000 2.286 95 I HA -0.198 3.973 4.170 0.001 0.000 0.248 95 I C 2.153 178.273 176.117 0.006 0.000 1.115 95 I CA 1.604 62.898 61.300 -0.010 0.000 1.392 95 I CB -0.565 37.407 38.000 -0.046 0.000 1.065 95 I HN 0.262 nan 8.210 nan 0.000 0.418 96 G N -0.168 108.640 108.800 0.014 0.000 3.284 96 G HA2 -0.040 3.921 3.960 0.001 0.000 0.236 96 G HA3 -0.040 3.921 3.960 0.001 0.000 0.236 96 G C 1.226 176.230 174.900 0.173 0.000 1.158 96 G CA -0.086 45.069 45.100 0.091 0.000 0.774 96 G HN 0.425 nan 8.290 nan 0.000 0.545 97 E N 0.778 121.050 120.200 0.120 0.000 2.049 97 E HA -0.254 4.097 4.350 0.001 0.000 0.198 97 E C 1.972 178.622 176.600 0.083 0.000 1.007 97 E CA 1.566 58.030 56.400 0.106 0.000 0.809 97 E CB -0.180 29.563 29.700 0.072 0.000 0.749 97 E HN 0.566 nan 8.360 nan 0.000 0.450 98 E N -0.689 119.558 120.200 0.079 0.000 2.110 98 E HA -0.209 4.141 4.350 0.001 0.000 0.193 98 E C 1.922 178.570 176.600 0.080 0.000 0.988 98 E CA 1.148 57.580 56.400 0.054 0.000 0.804 98 E CB -0.288 29.444 29.700 0.054 0.000 0.745 98 E HN 0.404 nan 8.360 nan 0.000 0.458 99 F N 1.267 121.209 119.950 -0.013 0.000 2.134 99 F HA -0.148 4.379 4.527 0.001 0.000 0.299 99 F C 1.870 177.670 175.800 -0.001 0.000 1.097 99 F CA 1.396 59.388 58.000 -0.014 0.000 1.264 99 F CB -0.198 38.789 39.000 -0.021 0.000 1.001 99 F HN -0.008 nan 8.300 nan 0.000 0.479 100 I N 0.029 120.552 120.570 -0.078 0.000 2.252 100 I HA -0.071 4.099 4.170 0.001 0.000 0.245 100 I C 2.101 178.121 176.117 -0.161 0.000 1.102 100 I CA 0.978 62.182 61.300 -0.161 0.000 1.385 100 I CB -1.295 36.759 38.000 0.090 0.000 1.064 100 I HN 0.463 nan 8.210 nan 0.000 0.414 101 G N 0.629 109.359 108.800 -0.116 0.000 2.583 101 G HA2 -0.367 3.593 3.960 0.001 0.000 0.292 101 G HA3 -0.367 3.593 3.960 0.001 0.000 0.292 101 G C 0.431 175.261 174.900 -0.117 0.000 1.203 101 G CA 0.701 45.687 45.100 -0.189 0.000 0.987 101 G HN 0.557 nan 8.290 nan 0.000 0.554 102 H N 1.631 120.683 119.070 -0.030 0.000 2.549 102 H HA 0.284 4.840 4.556 0.001 0.000 0.279 102 H C 0.059 175.379 175.328 -0.012 0.000 1.018 102 H CA -0.167 55.873 56.048 -0.014 0.000 1.175 102 H CB 0.271 30.026 29.762 -0.012 0.000 1.485 102 H HN 0.330 nan 8.280 nan 0.000 0.543 103 D N 0.460 120.902 120.400 0.069 0.000 2.432 103 D HA 0.074 4.714 4.640 0.001 0.000 0.258 103 D C 0.015 176.349 176.300 0.057 0.000 1.146 103 D CA -0.328 53.694 54.000 0.038 0.000 1.015 103 D CB 1.030 41.812 40.800 -0.029 0.000 1.107 103 D HN 0.118 nan 8.370 nan 0.000 0.529 104 D N -0.357 120.085 120.400 0.069 0.000 2.329 104 D HA 0.305 4.946 4.640 0.001 0.000 0.246 104 D C -0.394 175.980 176.300 0.124 0.000 1.111 104 D CA 0.060 54.128 54.000 0.113 0.000 0.941 104 D CB 1.120 41.992 40.800 0.120 0.000 1.169 104 D HN 0.151 nan 8.370 nan 0.000 0.441 105 C N 0.745 120.159 119.300 0.190 0.000 2.985 105 C HA 0.743 5.203 4.460 0.001 0.000 0.332 105 C C -0.876 174.244 174.990 0.217 0.000 1.164 105 C CA -0.356 58.791 59.018 0.216 0.000 1.347 105 C CB 0.707 28.624 27.740 0.295 0.000 1.764 105 C HN 0.663 nan 8.230 nan 0.000 0.489 106 A N 3.446 126.309 122.820 0.072 0.000 2.306 106 A HA 0.864 5.185 4.320 0.001 0.000 0.330 106 A C -1.227 176.371 177.584 0.023 0.000 1.146 106 A CA -0.472 51.440 52.037 -0.208 0.000 0.827 106 A CB 1.169 19.742 19.000 -0.711 0.000 1.178 106 A HN 1.287 nan 8.150 nan 0.000 0.490 107 L N 2.057 123.330 121.223 0.083 0.000 2.381 107 L HA 0.770 5.111 4.340 0.001 0.000 0.274 107 L C -1.157 175.784 176.870 0.119 0.000 0.988 107 L CA -0.520 54.416 54.840 0.160 0.000 0.824 107 L CB 1.787 44.065 42.059 0.365 0.000 1.263 107 L HN 0.662 nan 8.230 nan 0.000 0.410 108 V N 6.183 126.107 119.914 0.017 0.000 2.709 108 V HA 0.523 4.643 4.120 0.001 0.000 0.308 108 V C -0.547 175.540 176.094 -0.012 0.000 1.062 108 V CA -0.696 61.587 62.300 -0.028 0.000 0.901 108 V CB 2.124 33.877 31.823 -0.116 0.000 1.003 108 V HN 0.767 nan 8.190 nan 0.000 0.425 109 L N 5.501 126.734 121.223 0.017 0.000 2.426 109 L HA 0.332 4.673 4.340 0.001 0.000 0.271 109 L C 1.827 178.690 176.870 -0.013 0.000 1.169 109 L CA 0.620 55.477 54.840 0.028 0.000 0.836 109 L CB 0.783 42.897 42.059 0.092 0.000 1.112 109 L HN 0.842 nan 8.230 nan 0.000 0.465 110 G N 0.981 109.768 108.800 -0.020 0.000 2.559 110 G HA2 -0.189 3.771 3.960 0.001 0.000 0.216 110 G HA3 -0.189 3.771 3.960 0.001 0.000 0.216 110 G C 0.641 175.563 174.900 0.036 0.000 1.126 110 G CA 0.532 45.619 45.100 -0.021 0.000 0.778 110 G HN 0.874 nan 8.290 nan 0.000 0.543 111 D N -1.088 119.337 120.400 0.042 0.000 2.501 111 D HA 0.022 4.662 4.640 0.001 0.000 0.226 111 D C 0.150 176.476 176.300 0.044 0.000 1.198 111 D CA -0.700 53.330 54.000 0.050 0.000 0.830 111 D CB -0.552 40.277 40.800 0.048 0.000 1.014 111 D HN 0.094 nan 8.370 nan 0.000 0.496 112 N N 1.358 120.066 118.700 0.014 0.000 2.420 112 N HA 0.220 4.960 4.740 0.001 0.000 0.249 112 N C -0.899 174.530 175.510 -0.134 0.000 1.033 112 N CA -0.272 52.754 53.050 -0.039 0.000 0.944 112 N CB 0.731 39.079 38.487 -0.232 0.000 1.113 112 N HN 0.120 nan 8.380 nan 0.000 0.502 113 I N 4.182 124.741 120.570 -0.019 0.000 2.382 113 I HA 0.334 4.505 4.170 0.001 0.000 0.286 113 I C -0.867 175.373 176.117 0.205 0.000 1.002 113 I CA -0.671 60.646 61.300 0.028 0.000 1.135 113 I CB 0.814 38.767 38.000 -0.077 0.000 1.288 113 I HN 0.255 nan 8.210 nan 0.000 0.448 114 F N 6.032 126.072 119.950 0.149 0.000 2.480 114 F HA 0.508 5.035 4.527 0.001 0.000 0.329 114 F C -0.433 175.513 175.800 0.243 0.000 1.091 114 F CA -1.276 56.788 58.000 0.107 0.000 0.972 114 F CB 1.525 40.491 39.000 -0.057 0.000 1.150 114 F HN 0.269 nan 8.300 nan 0.000 0.467 115 Y N 0.884 121.397 120.300 0.355 0.000 2.433 115 Y HA 0.748 5.298 4.550 0.001 0.000 0.337 115 Y C -0.569 175.534 175.900 0.338 0.000 1.026 115 Y CA -0.855 57.448 58.100 0.338 0.000 1.037 115 Y CB 1.974 40.671 38.460 0.395 0.000 1.245 115 Y HN 0.809 nan 8.280 nan 0.000 0.443 116 G N 3.732 112.138 108.800 -0.658 0.000 2.328 116 G HA2 0.123 4.083 3.960 0.001 0.000 0.299 116 G HA3 0.123 4.083 3.960 0.001 0.000 0.299 116 G C -2.274 172.427 174.900 -0.332 0.000 1.435 116 G CA -1.119 43.664 45.100 -0.527 0.000 0.865 116 G HN 0.951 nan 8.290 nan 0.000 0.601 117 H N 0.641 119.438 119.070 -0.455 0.000 2.610 117 H HA 0.375 4.931 4.556 0.001 0.000 0.336 117 H C 0.026 175.294 175.328 -0.100 0.000 1.087 117 H CA 0.944 56.844 56.048 -0.246 0.000 1.405 117 H CB 0.939 30.562 29.762 -0.232 0.000 1.460 117 H HN 0.557 nan 8.280 nan 0.000 0.538 118 D N 3.490 123.529 120.400 -0.601 0.000 2.870 118 D HA -0.218 4.423 4.640 0.001 0.000 0.228 118 D C 1.450 177.703 176.300 -0.079 0.000 1.147 118 D CA 0.639 54.393 54.000 -0.410 0.000 0.757 118 D CB -0.988 39.536 40.800 -0.461 0.000 1.091 118 D HN 0.522 nan 8.370 nan 0.000 0.429 119 L N 0.410 121.631 121.223 -0.004 0.000 2.046 119 L HA -0.041 4.300 4.340 0.001 0.000 0.208 119 L C -0.758 176.068 176.870 -0.074 0.000 1.077 119 L CA 2.189 57.015 54.840 -0.024 0.000 0.747 119 L CB -0.846 41.206 42.059 -0.012 0.000 0.896 119 L HN 0.069 nan 8.230 nan 0.000 0.432 120 P HA -0.208 nan 4.420 nan 0.000 0.215 120 P C 1.171 178.437 177.300 -0.057 0.000 1.153 120 P CA 1.834 64.908 63.100 -0.044 0.000 0.853 120 P CB -0.121 31.555 31.700 -0.039 0.000 0.788 121 K N -0.238 120.121 120.400 -0.068 0.000 2.217 121 K HA -0.021 4.299 4.320 0.001 0.000 0.202 121 K C 2.069 178.640 176.600 -0.049 0.000 1.051 121 K CA 0.817 57.069 56.287 -0.059 0.000 0.952 121 K CB -1.136 31.326 32.500 -0.062 0.000 0.736 121 K HN 0.099 nan 8.250 nan 0.000 0.453 122 L N 0.643 121.836 121.223 -0.049 0.000 2.131 122 L HA -0.045 4.295 4.340 0.001 0.000 0.210 122 L C 2.002 178.874 176.870 0.003 0.000 1.092 122 L CA 1.460 56.277 54.840 -0.039 0.000 0.759 122 L CB -0.065 41.893 42.059 -0.169 0.000 0.903 122 L HN 0.380 nan 8.230 nan 0.000 0.435 123 M N -1.411 118.154 119.600 -0.058 0.000 2.502 123 M HA -0.061 4.420 4.480 0.001 0.000 0.243 123 M C 1.698 177.892 176.300 -0.176 0.000 1.130 123 M CA 0.278 55.533 55.300 -0.076 0.000 1.055 123 M CB 0.120 32.671 32.600 -0.082 0.000 1.457 123 M HN 0.201 nan 8.290 nan 0.000 0.488 124 E N 1.589 121.722 120.200 -0.112 0.000 2.058 124 E HA -0.216 4.134 4.350 0.001 0.000 0.194 124 E C 2.015 178.530 176.600 -0.141 0.000 0.997 124 E CA 1.642 57.976 56.400 -0.110 0.000 0.801 124 E CB 0.118 29.777 29.700 -0.069 0.000 0.746 124 E HN 0.504 nan 8.360 nan 0.000 0.450 125 A N 1.274 124.011 122.820 -0.138 0.000 1.883 125 A HA -0.172 4.149 4.320 0.001 0.000 0.217 125 A C 2.445 179.902 177.584 -0.212 0.000 1.186 125 A CA 2.106 54.056 52.037 -0.144 0.000 0.624 125 A CB -1.016 17.907 19.000 -0.129 0.000 0.822 125 A HN 0.436 nan 8.150 nan 0.000 0.444 126 A N -0.605 122.016 122.820 -0.331 0.000 1.892 126 A HA -0.098 4.222 4.320 0.001 0.000 0.218 126 A C 2.249 179.520 177.584 -0.522 0.000 1.188 126 A CA 2.076 53.794 52.037 -0.532 0.000 0.631 126 A CB -1.139 17.290 19.000 -0.951 0.000 0.822 126 A HN 0.482 nan 8.150 nan 0.000 0.447 127 V N 0.883 120.488 119.914 -0.514 0.000 2.392 127 V HA -0.228 3.892 4.120 0.001 0.000 0.249 127 V C 1.876 177.926 176.094 -0.073 0.000 1.059 127 V CA 2.115 64.290 62.300 -0.208 0.000 1.051 127 V CB -0.744 31.018 31.823 -0.102 0.000 0.658 127 V HN 0.595 nan 8.190 nan 0.000 0.455 128 N N -0.445 118.199 118.700 -0.094 0.000 2.299 128 N HA 0.026 4.767 4.740 0.001 0.000 0.187 128 N C 0.820 176.303 175.510 -0.046 0.000 1.099 128 N CA 0.017 53.038 53.050 -0.049 0.000 0.867 128 N CB 0.167 38.626 38.487 -0.047 0.000 0.974 128 N HN 0.464 nan 8.380 nan 0.000 0.477 129 K N 2.061 122.419 120.400 -0.070 0.000 2.472 129 K HA -0.065 4.256 4.320 0.001 0.000 0.280 129 K C 1.050 177.640 176.600 -0.017 0.000 1.028 129 K CA 0.123 56.377 56.287 -0.054 0.000 1.045 129 K CB 0.723 33.175 32.500 -0.080 0.000 0.902 129 K HN -0.069 nan 8.250 nan 0.000 0.478 130 E N 1.375 121.569 120.200 -0.009 0.000 2.058 130 E HA -0.141 4.209 4.350 0.001 0.000 0.194 130 E C 0.418 177.032 176.600 0.024 0.000 0.997 130 E CA 1.335 57.739 56.400 0.007 0.000 0.801 130 E CB 0.088 29.790 29.700 0.003 0.000 0.746 130 E HN 0.748 nan 8.360 nan 0.000 0.450 131 S N -3.017 112.701 115.700 0.029 0.000 2.656 131 S HA 0.656 5.126 4.470 0.001 0.000 0.273 131 S C 0.342 174.987 174.600 0.075 0.000 1.168 131 S CA -0.158 58.078 58.200 0.061 0.000 0.817 131 S CB 2.068 65.304 63.200 0.060 0.000 1.146 131 S HN 0.438 nan 8.310 nan 0.000 0.475 132 G N 0.449 109.345 108.800 0.160 0.000 2.508 132 G HA2 0.443 4.404 3.960 0.001 0.000 0.220 132 G HA3 0.443 4.404 3.960 0.001 0.000 0.220 132 G C -0.217 174.628 174.900 -0.092 0.000 1.287 132 G CA -0.165 45.051 45.100 0.193 0.000 0.916 132 G HN 2.245 nan 8.290 nan 0.000 0.574 133 A N -1.917 120.711 122.820 -0.320 0.000 2.587 133 A HA 0.958 5.278 4.320 0.001 0.000 0.293 133 A C -0.372 177.012 177.584 -0.333 0.000 1.087 133 A CA 0.703 52.426 52.037 -0.523 0.000 0.692 133 A CB 1.816 20.155 19.000 -1.101 0.000 1.291 133 A HN 1.766 nan 8.150 nan 0.000 0.407 134 T N 0.882 115.243 114.554 -0.322 0.000 2.881 134 T HA 0.650 5.000 4.350 0.001 0.000 0.290 134 T C -0.289 174.214 174.700 -0.329 0.000 1.000 134 T CA -0.194 61.712 62.100 -0.322 0.000 0.978 134 T CB 1.236 69.894 68.868 -0.349 0.000 0.997 134 T HN 1.675 nan 8.240 nan 0.000 0.443 135 V N -0.202 119.465 119.914 -0.411 0.000 3.155 135 V HA 0.921 5.041 4.120 0.001 0.000 0.313 135 V C -1.621 174.059 176.094 -0.690 0.000 1.162 135 V CA -1.257 60.851 62.300 -0.319 0.000 1.048 135 V CB 1.723 33.522 31.823 -0.041 0.000 1.092 135 V HN 0.713 nan 8.190 nan 0.000 0.447 136 F N 0.532 120.404 119.950 -0.130 0.000 2.529 136 F HA 0.871 5.398 4.527 0.001 0.000 0.320 136 F C 0.463 176.210 175.800 -0.088 0.000 1.118 136 F CA -0.368 57.548 58.000 -0.140 0.000 0.915 136 F CB 1.957 40.812 39.000 -0.242 0.000 1.161 136 F HN 0.885 nan 8.300 nan 0.000 0.445 137 A N 3.093 125.992 122.820 0.133 0.000 2.305 137 A HA 0.725 5.045 4.320 0.001 0.000 0.322 137 A C -2.043 175.766 177.584 0.375 0.000 1.187 137 A CA -0.564 51.624 52.037 0.251 0.000 0.825 137 A CB 0.706 19.901 19.000 0.326 0.000 1.164 137 A HN 0.738 nan 8.150 nan 0.000 0.498 138 Y N 2.020 122.488 120.300 0.279 0.000 2.433 138 Y HA 0.314 4.865 4.550 0.001 0.000 0.337 138 Y C -0.220 175.840 175.900 0.266 0.000 1.026 138 Y CA -0.668 57.599 58.100 0.280 0.000 1.037 138 Y CB 1.281 39.849 38.460 0.180 0.000 1.245 138 Y HN 0.825 nan 8.280 nan 0.000 0.443 139 H N 5.896 124.774 119.070 -0.319 0.000 2.899 139 H HA 0.474 5.030 4.556 0.001 0.000 0.303 139 H C -0.781 174.341 175.328 -0.343 0.000 1.042 139 H CA 0.807 56.519 56.048 -0.561 0.000 1.479 139 H CB 0.434 29.814 29.762 -0.635 0.000 1.493 139 H HN 0.623 nan 8.280 nan 0.000 0.534 140 V N 2.578 122.338 119.914 -0.257 0.000 3.074 140 V HA 0.259 4.380 4.120 0.001 0.000 0.314 140 V C 0.971 177.033 176.094 -0.054 0.000 1.117 140 V CA -0.952 61.340 62.300 -0.015 0.000 1.014 140 V CB 2.066 33.908 31.823 0.032 0.000 1.057 140 V HN 0.820 nan 8.190 nan 0.000 0.438 141 N N 0.865 119.595 118.700 0.051 0.000 2.409 141 N HA -0.064 4.677 4.740 0.001 0.000 0.179 141 N C -0.054 175.482 175.510 0.044 0.000 1.032 141 N CA 1.260 54.340 53.050 0.051 0.000 0.898 141 N CB 0.230 38.755 38.487 0.062 0.000 0.971 141 N HN 0.999 nan 8.380 nan 0.000 0.441 142 D N -0.598 119.854 120.400 0.087 0.000 2.607 142 D HA 0.272 4.913 4.640 0.001 0.000 0.318 142 D C -2.282 174.133 176.300 0.192 0.000 1.212 142 D CA -1.848 52.216 54.000 0.107 0.000 0.861 142 D CB 1.127 41.984 40.800 0.094 0.000 1.064 142 D HN 0.068 nan 8.370 nan 0.000 0.500 143 P HA -0.161 nan 4.420 nan 0.000 0.218 143 P C 0.943 178.363 177.300 0.200 0.000 1.148 143 P CA 1.242 64.460 63.100 0.196 0.000 0.822 143 P CB 0.341 32.083 31.700 0.070 0.000 0.784 144 E N -0.171 120.091 120.200 0.103 0.000 2.219 144 E HA -0.181 4.169 4.350 0.001 0.000 0.198 144 E C 1.727 178.331 176.600 0.006 0.000 0.998 144 E CA 1.074 57.505 56.400 0.052 0.000 0.818 144 E CB -0.839 28.873 29.700 0.020 0.000 0.741 144 E HN 0.327 nan 8.360 nan 0.000 0.477 145 R N -0.700 119.765 120.500 -0.058 0.000 2.307 145 R HA 0.094 4.434 4.340 0.001 0.000 0.199 145 R C -0.028 175.990 176.300 -0.469 0.000 1.000 145 R CA 0.435 56.342 56.100 -0.322 0.000 1.023 145 R CB 0.110 30.063 30.300 -0.577 0.000 0.908 145 R HN 0.211 nan 8.270 nan 0.000 0.473 146 Y N -1.459 118.897 120.300 0.093 0.000 2.773 146 Y HA 0.494 5.045 4.550 0.001 0.000 0.323 146 Y C 0.910 176.894 175.900 0.140 0.000 1.183 146 Y CA -1.566 56.623 58.100 0.148 0.000 1.144 146 Y CB 0.451 39.050 38.460 0.231 0.000 1.340 146 Y HN -0.165 nan 8.280 nan 0.000 0.531 147 G N 0.508 109.534 108.800 0.376 0.000 2.380 147 G HA2 0.467 4.427 3.960 0.001 0.000 0.262 147 G HA3 0.467 4.427 3.960 0.001 0.000 0.262 147 G C -1.310 173.737 174.900 0.245 0.000 1.243 147 G CA -0.207 45.046 45.100 0.255 0.000 0.865 147 G HN 0.325 nan 8.290 nan 0.000 0.513 148 V N 2.943 122.958 119.914 0.169 0.000 2.495 148 V HA 0.480 4.600 4.120 0.001 0.000 0.298 148 V C -0.029 176.107 176.094 0.071 0.000 1.031 148 V CA -0.845 61.541 62.300 0.143 0.000 0.871 148 V CB 1.623 33.520 31.823 0.124 0.000 0.988 148 V HN 0.607 nan 8.190 nan 0.000 0.432 149 V N 4.932 124.870 119.914 0.041 0.000 2.459 149 V HA 0.613 4.733 4.120 0.001 0.000 0.295 149 V C -0.252 175.686 176.094 -0.260 0.000 1.029 149 V CA -0.210 61.996 62.300 -0.156 0.000 0.874 149 V CB 1.661 33.315 31.823 -0.282 0.000 0.985 149 V HN 1.043 nan 8.190 nan 0.000 0.438 150 E N 5.400 125.418 120.200 -0.303 0.000 2.179 150 E HA 0.518 4.868 4.350 0.001 0.000 0.275 150 E C -1.741 174.648 176.600 -0.352 0.000 0.945 150 E CA -0.587 55.701 56.400 -0.185 0.000 0.792 150 E CB 1.406 31.081 29.700 -0.042 0.000 1.125 150 E HN 0.623 nan 8.360 nan 0.000 0.397 151 F N 2.236 122.195 119.950 0.016 0.000 2.522 151 F HA 0.250 4.777 4.527 0.001 0.000 0.324 151 F C 0.507 176.308 175.800 0.002 0.000 1.077 151 F CA -0.878 57.113 58.000 -0.015 0.000 0.944 151 F CB 1.129 40.091 39.000 -0.062 0.000 1.175 151 F HN 0.495 nan 8.300 nan 0.000 0.468 152 D N 0.225 120.734 120.400 0.183 0.000 2.469 152 D HA 0.187 4.827 4.640 0.001 0.000 0.278 152 D C 0.748 177.107 176.300 0.097 0.000 1.231 152 D CA -0.228 53.837 54.000 0.108 0.000 1.075 152 D CB 0.304 41.144 40.800 0.067 0.000 1.121 152 D HN 0.413 nan 8.370 nan 0.000 0.571 153 Q N -1.214 118.621 119.800 0.060 0.000 2.119 153 Q HA 0.009 4.349 4.340 0.001 0.000 0.201 153 Q C 2.207 178.221 176.000 0.024 0.000 0.972 153 Q CA 2.756 58.582 55.803 0.039 0.000 0.847 153 Q CB -1.110 27.645 28.738 0.029 0.000 0.903 153 Q HN 0.627 nan 8.270 nan 0.000 0.433 154 K N 0.395 120.812 120.400 0.027 0.000 2.442 154 K HA 0.179 4.500 4.320 0.001 0.000 0.198 154 K C 1.446 178.050 176.600 0.007 0.000 1.042 154 K CA 1.100 57.396 56.287 0.014 0.000 0.958 154 K CB -1.090 31.421 32.500 0.018 0.000 0.766 154 K HN 0.543 nan 8.250 nan 0.000 0.474 155 G N -0.837 107.978 108.800 0.026 0.000 2.141 155 G HA2 -0.186 3.774 3.960 0.001 0.000 0.231 155 G HA3 -0.186 3.774 3.960 0.001 0.000 0.231 155 G C 0.392 175.368 174.900 0.126 0.000 0.984 155 G CA 0.349 45.441 45.100 -0.013 0.000 0.660 155 G HN 0.684 nan 8.290 nan 0.000 0.525 156 T N 1.435 116.081 114.554 0.154 0.000 2.832 156 T HA 0.614 4.964 4.350 0.001 0.000 0.296 156 T C 0.763 175.582 174.700 0.199 0.000 0.968 156 T CA 0.473 62.669 62.100 0.161 0.000 1.107 156 T CB 1.634 70.544 68.868 0.071 0.000 0.916 156 T HN 1.353 nan 8.240 nan 0.000 0.517 157 A N 2.567 125.460 122.820 0.121 0.000 2.492 157 A HA 0.410 4.730 4.320 0.001 0.000 0.254 157 A C 1.203 178.708 177.584 -0.132 0.000 1.091 157 A CA -0.482 51.409 52.037 -0.242 0.000 0.768 157 A CB -0.124 18.677 19.000 -0.331 0.000 1.028 157 A HN 1.048 nan 8.150 nan 0.000 0.498 158 V N 0.295 120.122 119.914 -0.145 0.000 3.398 158 V HA 0.498 4.618 4.120 0.001 0.000 0.298 158 V C 0.195 176.249 176.094 -0.066 0.000 1.496 158 V CA 0.718 62.978 62.300 -0.067 0.000 1.044 158 V CB -1.079 30.731 31.823 -0.023 0.000 0.880 158 V HN 1.520 nan 8.190 nan 0.000 0.443 159 S N 0.027 115.664 115.700 -0.105 0.000 2.552 159 S HA 0.797 5.268 4.470 0.001 0.000 0.272 159 S C -1.550 173.005 174.600 -0.075 0.000 1.150 159 S CA -0.698 57.464 58.200 -0.063 0.000 0.849 159 S CB 1.961 65.139 63.200 -0.036 0.000 1.113 159 S HN 0.321 nan 8.310 nan 0.000 0.458 160 L N 1.377 122.584 121.223 -0.027 0.000 2.436 160 L HA 0.678 5.018 4.340 0.001 0.000 0.268 160 L C -0.849 176.036 176.870 0.025 0.000 0.974 160 L CA -0.435 54.405 54.840 -0.001 0.000 0.826 160 L CB 2.197 44.269 42.059 0.022 0.000 1.291 160 L HN 0.820 nan 8.230 nan 0.000 0.406 161 E N 1.745 121.971 120.200 0.044 0.000 2.292 161 E HA 0.307 4.657 4.350 0.001 0.000 0.272 161 E C -1.448 175.196 176.600 0.074 0.000 0.881 161 E CA -0.937 55.493 56.400 0.050 0.000 0.754 161 E CB 3.146 32.871 29.700 0.041 0.000 1.201 161 E HN 0.321 nan 8.360 nan 0.000 0.425 162 E N 2.787 123.028 120.200 0.069 0.000 2.152 162 E HA 0.075 4.425 4.350 0.001 0.000 0.285 162 E C -0.951 175.688 176.600 0.064 0.000 1.043 162 E CA -0.204 56.244 56.400 0.081 0.000 0.839 162 E CB 0.212 29.953 29.700 0.068 0.000 1.069 162 E HN 0.400 nan 8.360 nan 0.000 0.399 163 K N 3.892 124.337 120.400 0.076 0.000 3.451 163 K HA -0.149 4.172 4.320 0.001 0.000 0.273 163 K C -2.171 174.453 176.600 0.039 0.000 0.944 163 K CA 0.594 56.910 56.287 0.048 0.000 0.734 163 K CB -1.367 31.141 32.500 0.014 0.000 1.437 163 K HN 0.550 nan 8.250 nan 0.000 0.454 164 P HA -0.018 nan 4.420 nan 0.000 0.271 164 P C 0.814 178.132 177.300 0.031 0.000 1.218 164 P CA -0.106 63.017 63.100 0.038 0.000 0.780 164 P CB 0.795 32.522 31.700 0.045 0.000 0.901 165 L N 1.116 122.353 121.223 0.023 0.000 2.217 165 L HA -0.069 4.271 4.340 0.001 0.000 0.211 165 L C 1.291 178.174 176.870 0.022 0.000 1.107 165 L CA 1.377 56.228 54.840 0.018 0.000 0.783 165 L CB -0.288 41.779 42.059 0.014 0.000 0.919 165 L HN 0.439 nan 8.230 nan 0.000 0.442 166 Q N -0.008 119.808 119.800 0.025 0.000 2.907 166 Q HA 0.287 4.628 4.340 0.001 0.000 0.262 166 Q C -2.307 173.714 176.000 0.034 0.000 0.997 166 Q CA -1.839 53.981 55.803 0.027 0.000 0.797 166 Q CB 1.102 29.854 28.738 0.024 0.000 1.228 166 Q HN 0.004 nan 8.270 nan 0.000 0.466 167 P HA -0.098 nan 4.420 nan 0.000 0.261 167 P C 0.094 177.425 177.300 0.052 0.000 1.173 167 P CA 0.416 63.545 63.100 0.049 0.000 0.760 167 P CB 0.692 32.422 31.700 0.050 0.000 0.783 168 K N 0.868 121.303 120.400 0.059 0.000 2.487 168 K HA 0.099 4.419 4.320 0.001 0.000 0.192 168 K C 0.703 177.363 176.600 0.100 0.000 1.027 168 K CA 0.359 56.685 56.287 0.066 0.000 1.054 168 K CB 0.063 32.596 32.500 0.054 0.000 0.824 168 K HN 0.631 nan 8.250 nan 0.000 0.510 169 S N -1.389 114.375 115.700 0.107 0.000 2.636 169 S HA 0.222 4.692 4.470 0.001 0.000 0.266 169 S C -0.665 173.960 174.600 0.042 0.000 1.147 169 S CA -1.046 57.244 58.200 0.151 0.000 0.815 169 S CB 0.713 64.115 63.200 0.337 0.000 1.119 169 S HN -0.020 nan 8.310 nan 0.000 0.470 170 N N -0.153 118.471 118.700 -0.126 0.000 2.268 170 N HA 0.186 4.926 4.740 0.001 0.000 0.204 170 N C -1.209 173.959 175.510 -0.570 0.000 1.124 170 N CA 0.232 53.011 53.050 -0.451 0.000 0.838 170 N CB 0.021 37.973 38.487 -0.890 0.000 0.994 170 N HN 0.543 nan 8.380 nan 0.000 0.489 171 Y N 1.141 121.433 120.300 -0.013 0.000 2.425 171 Y HA 0.401 4.952 4.550 0.001 0.000 0.347 171 Y C 0.645 176.620 175.900 0.125 0.000 0.976 171 Y CA -0.771 57.390 58.100 0.102 0.000 1.190 171 Y CB 0.839 39.481 38.460 0.305 0.000 1.136 171 Y HN -0.070 nan 8.280 nan 0.000 0.517 172 A N 3.159 126.121 122.820 0.237 0.000 2.304 172 A HA 0.655 4.976 4.320 0.001 0.000 0.301 172 A C -0.679 177.039 177.584 0.224 0.000 1.132 172 A CA -0.693 51.481 52.037 0.229 0.000 0.819 172 A CB 0.573 19.614 19.000 0.068 0.000 1.094 172 A HN 0.528 nan 8.150 nan 0.000 0.492 173 V N 2.936 122.980 119.914 0.217 0.000 2.406 173 V HA 0.312 4.433 4.120 0.001 0.000 0.272 173 V C 1.186 177.305 176.094 0.041 0.000 1.043 173 V CA 0.125 62.510 62.300 0.143 0.000 0.915 173 V CB 0.627 32.577 31.823 0.212 0.000 0.988 173 V HN 1.141 nan 8.190 nan 0.000 0.466 174 T N 2.232 116.629 114.554 -0.263 0.000 2.667 174 T HA 0.218 4.568 4.350 0.001 0.000 0.305 174 T C 1.247 175.695 174.700 -0.420 0.000 1.022 174 T CA 0.160 61.853 62.100 -0.677 0.000 0.995 174 T CB 0.874 69.206 68.868 -0.895 0.000 1.026 174 T HN 0.788 nan 8.240 nan 0.000 0.527 175 G N -0.304 108.290 108.800 -0.344 0.000 3.379 175 G HA2 0.396 4.356 3.960 0.001 0.000 0.253 175 G HA3 0.396 4.356 3.960 0.001 0.000 0.253 175 G C -0.247 174.408 174.900 -0.408 0.000 1.262 175 G CA -0.276 44.715 45.100 -0.181 0.000 0.959 175 G HN 0.631 nan 8.290 nan 0.000 0.524 176 L N 0.525 121.342 121.223 -0.676 0.000 2.349 176 L HA 0.736 5.076 4.340 0.001 0.000 0.278 176 L C -1.686 174.888 176.870 -0.493 0.000 0.996 176 L CA -1.700 52.891 54.840 -0.416 0.000 0.825 176 L CB 1.152 43.094 42.059 -0.195 0.000 1.243 176 L HN 0.116 nan 8.230 nan 0.000 0.412 177 Y N 4.198 124.492 120.300 -0.009 0.000 2.524 177 Y HA 0.647 5.197 4.550 0.001 0.000 0.347 177 Y C -1.069 174.591 175.900 -0.400 0.000 1.005 177 Y CA -0.840 57.186 58.100 -0.124 0.000 1.025 177 Y CB 1.855 40.242 38.460 -0.123 0.000 1.275 177 Y HN 0.360 nan 8.280 nan 0.000 0.460 178 F N 2.036 121.787 119.950 -0.333 0.000 2.493 178 F HA 0.599 5.126 4.527 0.001 0.000 0.329 178 F C -0.942 174.503 175.800 -0.592 0.000 1.126 178 F CA -1.193 56.642 58.000 -0.275 0.000 0.937 178 F CB 1.135 40.065 39.000 -0.115 0.000 1.146 178 F HN 0.371 nan 8.300 nan 0.000 0.442 179 Y N 0.881 121.242 120.300 0.101 0.000 2.570 179 Y HA 0.396 4.946 4.550 0.001 0.000 0.345 179 Y C -0.174 175.744 175.900 0.030 0.000 1.014 179 Y CA -1.309 56.757 58.100 -0.056 0.000 1.063 179 Y CB 1.545 39.917 38.460 -0.147 0.000 1.272 179 Y HN 0.563 nan 8.280 nan 0.000 0.477 180 D N -1.068 119.477 120.400 0.241 0.000 2.506 180 D HA 0.027 4.668 4.640 0.001 0.000 0.272 180 D C 0.458 176.860 176.300 0.169 0.000 1.214 180 D CA -0.584 53.527 54.000 0.185 0.000 1.067 180 D CB 0.299 41.205 40.800 0.177 0.000 1.117 180 D HN 0.565 nan 8.370 nan 0.000 0.578 181 N N -0.894 117.878 118.700 0.120 0.000 2.519 181 N HA -0.167 4.574 4.740 0.001 0.000 0.186 181 N C 1.189 176.735 175.510 0.061 0.000 1.062 181 N CA 0.879 53.984 53.050 0.093 0.000 0.910 181 N CB 0.059 38.600 38.487 0.090 0.000 0.958 181 N HN 0.470 nan 8.380 nan 0.000 0.445 182 S N -0.639 115.097 115.700 0.059 0.000 2.515 182 S HA -0.037 4.434 4.470 0.001 0.000 0.231 182 S C 1.942 176.495 174.600 -0.079 0.000 0.987 182 S CA 0.295 58.488 58.200 -0.012 0.000 0.936 182 S CB -0.199 62.973 63.200 -0.047 0.000 0.766 182 S HN 0.119 nan 8.310 nan 0.000 0.528 183 V N 1.550 121.413 119.914 -0.086 0.000 2.490 183 V HA -0.122 3.999 4.120 0.001 0.000 0.250 183 V C 2.270 178.186 176.094 -0.297 0.000 1.061 183 V CA 1.740 63.839 62.300 -0.334 0.000 1.064 183 V CB -0.501 30.860 31.823 -0.769 0.000 0.670 183 V HN 0.511 nan 8.190 nan 0.000 0.461 184 V N -0.102 119.744 119.914 -0.114 0.000 2.261 184 V HA -0.181 3.939 4.120 0.001 0.000 0.246 184 V C 2.669 178.757 176.094 -0.011 0.000 1.047 184 V CA 2.269 64.572 62.300 0.006 0.000 1.015 184 V CB -0.737 31.125 31.823 0.065 0.000 0.642 184 V HN 0.530 nan 8.190 nan 0.000 0.446 185 E N -0.586 119.597 120.200 -0.029 0.000 2.106 185 E HA -0.194 4.156 4.350 0.001 0.000 0.192 185 E C 2.058 178.621 176.600 -0.061 0.000 0.984 185 E CA 1.248 57.629 56.400 -0.032 0.000 0.806 185 E CB -0.365 29.316 29.700 -0.030 0.000 0.750 185 E HN 0.581 nan 8.360 nan 0.000 0.458 186 M N 0.228 119.763 119.600 -0.109 0.000 2.108 186 M HA -0.202 4.278 4.480 0.001 0.000 0.261 186 M C 2.092 178.328 176.300 -0.107 0.000 1.066 186 M CA 1.963 57.178 55.300 -0.143 0.000 1.107 186 M CB -0.038 32.421 32.600 -0.235 0.000 1.356 186 M HN 0.085 nan 8.290 nan 0.000 0.406 187 A N 0.261 123.024 122.820 -0.095 0.000 1.930 187 A HA -0.157 4.163 4.320 0.001 0.000 0.217 187 A C 1.967 179.552 177.584 0.001 0.000 1.175 187 A CA 1.671 53.693 52.037 -0.025 0.000 0.627 187 A CB -0.535 18.510 19.000 0.075 0.000 0.815 187 A HN 0.571 nan 8.150 nan 0.000 0.443 188 K N -0.534 119.868 120.400 0.002 0.000 2.280 188 K HA -0.111 4.209 4.320 0.001 0.000 0.202 188 K C 1.230 177.825 176.600 -0.007 0.000 1.047 188 K CA 1.298 57.588 56.287 0.006 0.000 0.942 188 K CB -0.162 32.343 32.500 0.008 0.000 0.739 188 K HN 0.414 nan 8.250 nan 0.000 0.457 189 N N 0.343 119.030 118.700 -0.021 0.000 2.336 189 N HA 0.085 4.825 4.740 0.001 0.000 0.189 189 N C -0.377 175.119 175.510 -0.024 0.000 1.113 189 N CA -0.001 53.034 53.050 -0.025 0.000 0.858 189 N CB 0.306 38.770 38.487 -0.039 0.000 0.970 189 N HN -0.002 nan 8.380 nan 0.000 0.471 190 L N 0.763 121.973 121.223 -0.021 0.000 2.395 190 L HA 0.269 4.610 4.340 0.001 0.000 0.269 190 L C 0.421 177.286 176.870 -0.009 0.000 1.133 190 L CA -0.198 54.632 54.840 -0.017 0.000 0.812 190 L CB 0.941 42.992 42.059 -0.013 0.000 1.125 190 L HN -0.020 nan 8.230 nan 0.000 0.452 191 K N 2.680 123.075 120.400 -0.008 0.000 2.156 191 K HA 0.459 4.780 4.320 0.001 0.000 0.250 191 K C -2.306 174.293 176.600 -0.001 0.000 0.955 191 K CA -1.710 54.574 56.287 -0.004 0.000 0.855 191 K CB 1.290 33.787 32.500 -0.005 0.000 1.101 191 K HN 0.377 nan 8.250 nan 0.000 0.434 192 P HA -0.056 nan 4.420 nan 0.000 0.269 192 P C -0.370 176.931 177.300 0.003 0.000 1.209 192 P CA -0.076 63.025 63.100 0.002 0.000 0.776 192 P CB 0.883 32.584 31.700 0.002 0.000 0.876 193 S N 1.067 116.770 115.700 0.005 0.000 2.671 193 S HA 0.415 4.885 4.470 0.001 0.000 0.272 193 S C 1.603 176.205 174.600 0.004 0.000 1.174 193 S CA -0.085 58.119 58.200 0.006 0.000 1.004 193 S CB 0.118 63.324 63.200 0.009 0.000 1.077 193 S HN 0.514 nan 8.310 nan 0.000 0.553 194 A N 0.817 123.640 122.820 0.004 0.000 1.978 194 A HA -0.106 4.214 4.320 0.001 0.000 0.220 194 A C 2.152 179.737 177.584 0.001 0.000 1.170 194 A CA 1.532 53.571 52.037 0.003 0.000 0.636 194 A CB -0.907 18.095 19.000 0.003 0.000 0.810 194 A HN 0.897 nan 8.150 nan 0.000 0.448 195 R N -1.225 119.276 120.500 0.002 0.000 2.356 195 R HA 0.375 4.716 4.340 0.001 0.000 0.234 195 R C 0.952 177.252 176.300 -0.000 0.000 0.929 195 R CA 0.538 56.638 56.100 -0.001 0.000 1.084 195 R CB -0.708 29.591 30.300 -0.002 0.000 1.105 195 R HN 0.677 nan 8.270 nan 0.000 0.515 196 G N 0.659 109.459 108.800 0.001 0.000 2.198 196 G HA2 -0.297 3.663 3.960 0.001 0.000 0.257 196 G HA3 -0.297 3.663 3.960 0.001 0.000 0.257 196 G C -0.572 174.329 174.900 0.003 0.000 1.042 196 G CA 0.302 45.403 45.100 0.002 0.000 0.791 196 G HN 0.549 nan 8.290 nan 0.000 0.502 197 E N -1.065 119.137 120.200 0.005 0.000 2.312 197 E HA 0.557 4.907 4.350 0.001 0.000 0.267 197 E C 0.134 176.739 176.600 0.008 0.000 0.894 197 E CA -1.118 55.286 56.400 0.006 0.000 0.773 197 E CB 1.560 31.265 29.700 0.008 0.000 1.241 197 E HN 0.160 nan 8.360 nan 0.000 0.432 198 L N 2.919 124.147 121.223 0.009 0.000 2.342 198 L HA 0.179 4.519 4.340 0.001 0.000 0.285 198 L C 0.075 176.954 176.870 0.016 0.000 1.095 198 L CA -0.373 54.474 54.840 0.011 0.000 0.843 198 L CB 0.007 42.075 42.059 0.015 0.000 1.201 198 L HN 0.296 nan 8.230 nan 0.000 0.445 199 E N 2.686 122.896 120.200 0.016 0.000 2.316 199 E HA 0.006 4.356 4.350 0.001 0.000 0.275 199 E C 0.791 177.402 176.600 0.018 0.000 1.029 199 E CA -0.179 56.234 56.400 0.022 0.000 0.871 199 E CB 2.109 31.825 29.700 0.026 0.000 1.022 199 E HN 0.454 nan 8.360 nan 0.000 0.418 200 I N 3.003 123.582 120.570 0.016 0.000 2.546 200 I HA -0.205 3.965 4.170 0.001 0.000 0.255 200 I C 1.745 177.880 176.117 0.030 0.000 1.163 200 I CA 1.477 62.764 61.300 -0.022 0.000 1.457 200 I CB -0.032 37.884 38.000 -0.141 0.000 1.092 200 I HN 0.402 nan 8.210 nan 0.000 0.434 201 T N 0.375 114.969 114.554 0.067 0.000 2.867 201 T HA -0.131 4.220 4.350 0.001 0.000 0.268 201 T C 1.475 176.215 174.700 0.067 0.000 1.057 201 T CA 1.508 63.662 62.100 0.091 0.000 1.136 201 T CB -0.292 68.634 68.868 0.096 0.000 0.874 201 T HN 0.356 nan 8.240 nan 0.000 0.466 202 D N 1.045 121.469 120.400 0.040 0.000 2.144 202 D HA -0.014 4.626 4.640 0.001 0.000 0.200 202 D C 2.119 178.430 176.300 0.018 0.000 0.978 202 D CA 0.526 54.539 54.000 0.022 0.000 0.833 202 D CB -0.209 40.594 40.800 0.004 0.000 0.961 202 D HN 0.255 nan 8.370 nan 0.000 0.470 203 I N 1.606 122.182 120.570 0.011 0.000 2.127 203 I HA -0.232 3.939 4.170 0.001 0.000 0.241 203 I C 1.857 178.078 176.117 0.172 0.000 1.075 203 I CA 1.109 62.412 61.300 0.004 0.000 1.334 203 I CB -0.950 36.982 38.000 -0.113 0.000 1.040 203 I HN 0.031 nan 8.210 nan 0.000 0.405 204 N N 0.701 119.523 118.700 0.203 0.000 2.166 204 N HA -0.195 4.545 4.740 0.001 0.000 0.186 204 N C 1.972 177.599 175.510 0.197 0.000 1.019 204 N CA 1.004 54.215 53.050 0.268 0.000 0.856 204 N CB -0.438 38.178 38.487 0.215 0.000 0.993 204 N HN 0.365 nan 8.380 nan 0.000 0.426 205 R N 0.685 121.253 120.500 0.114 0.000 2.096 205 R HA 0.060 4.400 4.340 0.001 0.000 0.235 205 R C 2.217 178.548 176.300 0.052 0.000 1.127 205 R CA 0.686 56.826 56.100 0.067 0.000 0.968 205 R CB -0.124 30.198 30.300 0.038 0.000 0.861 205 R HN 0.182 nan 8.270 nan 0.000 0.440 206 I N -0.442 120.145 120.570 0.028 0.000 2.099 206 I HA -0.340 3.831 4.170 0.001 0.000 0.239 206 I C 1.785 177.879 176.117 -0.039 0.000 1.066 206 I CA 1.568 62.837 61.300 -0.053 0.000 1.324 206 I CB -0.472 37.435 38.000 -0.155 0.000 1.037 206 I HN 0.213 nan 8.210 nan 0.000 0.401 207 Y N 0.091 120.395 120.300 0.006 0.000 2.151 207 Y HA -0.353 4.197 4.550 0.001 0.000 0.284 207 Y C 2.715 178.620 175.900 0.008 0.000 1.166 207 Y CA 1.988 60.099 58.100 0.019 0.000 1.163 207 Y CB -0.355 38.142 38.460 0.060 0.000 0.974 207 Y HN 0.170 nan 8.280 nan 0.000 0.511 208 M N 0.334 120.037 119.600 0.173 0.000 2.067 208 M HA -0.274 4.206 4.480 0.001 0.000 0.260 208 M C 1.813 178.140 176.300 0.045 0.000 1.069 208 M CA 2.012 57.361 55.300 0.083 0.000 1.117 208 M CB -0.153 32.475 32.600 0.048 0.000 1.334 208 M HN 0.262 nan 8.290 nan 0.000 0.407 209 E N -0.137 120.080 120.200 0.029 0.000 2.209 209 E HA -0.240 4.111 4.350 0.001 0.000 0.196 209 E C 1.606 178.209 176.600 0.004 0.000 0.993 209 E CA 1.198 57.602 56.400 0.008 0.000 0.819 209 E CB -0.231 29.466 29.700 -0.005 0.000 0.745 209 E HN 0.732 nan 8.360 nan 0.000 0.477 210 Q N -0.301 119.505 119.800 0.009 0.000 2.320 210 Q HA 0.125 4.466 4.340 0.001 0.000 0.201 210 Q C 0.748 176.763 176.000 0.023 0.000 0.910 210 Q CA 0.315 56.120 55.803 0.003 0.000 0.946 210 Q CB 0.855 29.581 28.738 -0.019 0.000 1.062 210 Q HN 0.339 nan 8.270 nan 0.000 0.503 211 G N 2.144 110.964 108.800 0.033 0.000 2.249 211 G HA2 -0.325 3.636 3.960 0.001 0.000 0.273 211 G HA3 -0.325 3.636 3.960 0.001 0.000 0.273 211 G C 0.480 175.410 174.900 0.049 0.000 1.036 211 G CA 0.392 45.511 45.100 0.032 0.000 0.824 211 G HN 0.384 nan 8.290 nan 0.000 0.504 212 R N -1.522 119.035 120.500 0.095 0.000 2.437 212 R HA 0.366 4.707 4.340 0.001 0.000 0.257 212 R C 0.514 176.880 176.300 0.110 0.000 0.927 212 R CA -0.402 55.777 56.100 0.132 0.000 1.078 212 R CB 0.698 31.143 30.300 0.241 0.000 1.161 212 R HN 0.335 nan 8.270 nan 0.000 0.529 213 L N 1.103 122.372 121.223 0.075 0.000 2.264 213 L HA 0.361 4.701 4.340 0.001 0.000 0.289 213 L C -0.669 176.169 176.870 -0.053 0.000 1.044 213 L CA 0.017 54.857 54.840 -0.001 0.000 0.807 213 L CB 1.779 43.860 42.059 0.037 0.000 1.192 213 L HN -0.128 nan 8.230 nan 0.000 0.425 214 S N 3.802 119.433 115.700 -0.115 0.000 2.462 214 S HA 0.613 5.084 4.470 0.001 0.000 0.294 214 S C -0.626 173.861 174.600 -0.188 0.000 1.144 214 S CA -0.566 57.553 58.200 -0.135 0.000 1.088 214 S CB 1.549 64.649 63.200 -0.166 0.000 1.009 214 S HN 0.401 nan 8.310 nan 0.000 0.484 215 V N 3.266 123.098 119.914 -0.137 0.000 2.313 215 V HA 0.546 4.667 4.120 0.001 0.000 0.278 215 V C 0.250 176.255 176.094 -0.148 0.000 1.017 215 V CA -0.735 61.483 62.300 -0.138 0.000 0.823 215 V CB 0.816 32.625 31.823 -0.023 0.000 1.010 215 V HN 0.970 nan 8.190 nan 0.000 0.443 216 A N 7.306 129.927 122.820 -0.333 0.000 2.320 216 A HA 0.737 5.057 4.320 0.001 0.000 0.287 216 A C 0.083 177.610 177.584 -0.095 0.000 1.181 216 A CA -0.488 51.391 52.037 -0.263 0.000 0.831 216 A CB 0.311 19.036 19.000 -0.458 0.000 1.102 216 A HN 0.672 nan 8.150 nan 0.000 0.513 217 M N 2.916 122.489 119.600 -0.044 0.000 2.185 217 M HA 0.243 4.723 4.480 0.001 0.000 0.357 217 M C -0.134 176.197 176.300 0.052 0.000 1.260 217 M CA 0.196 55.492 55.300 -0.006 0.000 1.124 217 M CB 0.617 33.157 32.600 -0.098 0.000 1.600 217 M HN 0.803 nan 8.290 nan 0.000 0.467 218 M N 2.885 122.549 119.600 0.107 0.000 2.047 218 M HA 0.465 4.945 4.480 0.001 0.000 0.342 218 M C 0.362 176.835 176.300 0.288 0.000 1.058 218 M CA -0.349 54.983 55.300 0.054 0.000 0.991 218 M CB 0.783 33.319 32.600 -0.107 0.000 1.474 218 M HN 0.813 nan 8.290 nan 0.000 0.419 219 G N 3.448 112.453 108.800 0.342 0.000 2.699 219 G HA2 0.049 4.010 3.960 0.001 0.000 0.246 219 G HA3 0.049 4.010 3.960 0.001 0.000 0.246 219 G C 0.613 175.677 174.900 0.273 0.000 1.219 219 G CA -0.561 44.699 45.100 0.266 0.000 0.866 219 G HN 0.998 nan 8.290 nan 0.000 0.572 220 R N -0.483 120.077 120.500 0.101 0.000 2.285 220 R HA 0.032 4.372 4.340 0.001 0.000 0.213 220 R C 1.933 178.313 176.300 0.133 0.000 1.068 220 R CA 1.135 57.265 56.100 0.051 0.000 1.004 220 R CB -0.243 30.029 30.300 -0.046 0.000 0.873 220 R HN 0.463 nan 8.270 nan 0.000 0.467 221 G N -0.078 108.777 108.800 0.093 0.000 2.679 221 G HA2 -0.102 3.859 3.960 0.001 0.000 0.212 221 G HA3 -0.102 3.859 3.960 0.001 0.000 0.212 221 G C -0.304 174.572 174.900 -0.041 0.000 1.137 221 G CA 0.019 45.116 45.100 -0.005 0.000 0.787 221 G HN 0.255 nan 8.290 nan 0.000 0.534 222 Y N -0.176 120.237 120.300 0.188 0.000 2.419 222 Y HA 0.593 5.143 4.550 0.001 0.000 0.328 222 Y C 0.388 176.476 175.900 0.313 0.000 1.162 222 Y CA -0.893 57.308 58.100 0.168 0.000 1.174 222 Y CB 1.882 40.361 38.460 0.032 0.000 1.228 222 Y HN 0.077 nan 8.280 nan 0.000 0.473 223 A N 2.259 125.337 122.820 0.429 0.000 2.318 223 A HA 0.474 4.795 4.320 0.001 0.000 0.324 223 A C -1.974 175.722 177.584 0.187 0.000 1.170 223 A CA -0.503 51.712 52.037 0.297 0.000 0.810 223 A CB 0.311 19.387 19.000 0.127 0.000 1.198 223 A HN 0.768 nan 8.150 nan 0.000 0.484 224 W N 5.481 126.633 121.300 -0.246 0.000 2.363 224 W HA 0.535 5.196 4.660 0.001 0.000 0.314 224 W C -1.508 174.917 176.519 -0.156 0.000 0.994 224 W CA -1.538 55.674 57.345 -0.222 0.000 1.449 224 W CB 0.297 29.363 29.460 -0.655 0.000 1.248 224 W HN 0.526 nan 8.180 nan 0.000 0.409 225 L N 5.808 126.998 121.223 -0.056 0.000 2.418 225 L HA 0.043 4.384 4.340 0.001 0.000 0.274 225 L C 0.810 177.489 176.870 -0.319 0.000 1.135 225 L CA 0.033 54.725 54.840 -0.247 0.000 0.870 225 L CB 0.171 42.071 42.059 -0.264 0.000 1.154 225 L HN 0.317 nan 8.230 nan 0.000 0.462 226 D N 1.773 121.974 120.400 -0.332 0.000 2.372 226 D HA 0.096 4.737 4.640 0.001 0.000 0.243 226 D C 0.707 176.896 176.300 -0.185 0.000 1.121 226 D CA 0.056 53.873 54.000 -0.304 0.000 0.898 226 D CB 1.080 41.743 40.800 -0.229 0.000 1.202 226 D HN 0.622 nan 8.370 nan 0.000 0.428 227 T N -0.442 114.024 114.554 -0.147 0.000 3.275 227 T HA 0.315 4.666 4.350 0.001 0.000 0.298 227 T C 1.430 176.082 174.700 -0.080 0.000 0.988 227 T CA -0.136 61.910 62.100 -0.091 0.000 0.936 227 T CB 0.306 69.137 68.868 -0.061 0.000 1.159 227 T HN 0.301 nan 8.240 nan 0.000 0.519 228 G N 1.975 110.716 108.800 -0.098 0.000 2.572 228 G HA2 0.300 4.260 3.960 0.001 0.000 0.216 228 G HA3 0.300 4.260 3.960 0.001 0.000 0.216 228 G C 0.691 175.511 174.900 -0.134 0.000 1.133 228 G CA 0.921 45.958 45.100 -0.106 0.000 0.791 228 G HN 0.813 nan 8.290 nan 0.000 0.538 229 T N -5.064 109.413 114.554 -0.129 0.000 2.865 229 T HA 0.399 4.750 4.350 0.001 0.000 0.294 229 T C 0.733 175.358 174.700 -0.125 0.000 1.119 229 T CA -0.709 61.279 62.100 -0.187 0.000 1.007 229 T CB 1.554 70.349 68.868 -0.121 0.000 1.225 229 T HN 0.014 nan 8.240 nan 0.000 0.515 230 H N -0.037 119.029 119.070 -0.006 0.000 2.353 230 H HA -0.064 4.493 4.556 0.001 0.000 0.300 230 H C 2.170 177.496 175.328 -0.003 0.000 1.090 230 H CA 2.145 58.194 56.048 0.001 0.000 1.327 230 H CB -0.239 29.528 29.762 0.009 0.000 1.383 230 H HN 0.622 nan 8.280 nan 0.000 0.508 231 Q N 1.178 121.041 119.800 0.104 0.000 2.050 231 Q HA -0.128 4.212 4.340 0.001 0.000 0.202 231 Q C 2.584 178.597 176.000 0.021 0.000 0.980 231 Q CA 2.267 58.102 55.803 0.053 0.000 0.840 231 Q CB -0.290 28.467 28.738 0.032 0.000 0.898 231 Q HN 0.465 nan 8.270 nan 0.000 0.424 232 S N -0.612 115.083 115.700 -0.008 0.000 2.399 232 S HA -0.114 4.356 4.470 0.001 0.000 0.231 232 S C 1.977 176.558 174.600 -0.031 0.000 1.022 232 S CA 1.116 59.295 58.200 -0.034 0.000 0.983 232 S CB -0.558 62.602 63.200 -0.067 0.000 0.803 232 S HN 0.437 nan 8.310 nan 0.000 0.480 233 L N 0.627 121.847 121.223 -0.006 0.000 2.056 233 L HA 0.074 4.414 4.340 0.001 0.000 0.207 233 L C 2.661 179.541 176.870 0.018 0.000 1.078 233 L CA 1.471 56.314 54.840 0.005 0.000 0.749 233 L CB -0.458 41.627 42.059 0.043 0.000 0.901 233 L HN 0.347 nan 8.230 nan 0.000 0.433 234 I N -0.226 120.365 120.570 0.034 0.000 2.439 234 I HA -0.243 3.927 4.170 0.001 0.000 0.251 234 I C 2.223 178.354 176.117 0.025 0.000 1.139 234 I CA 1.238 62.559 61.300 0.035 0.000 1.438 234 I CB 0.086 38.110 38.000 0.039 0.000 1.085 234 I HN 0.320 nan 8.210 nan 0.000 0.427 235 E N 0.851 121.060 120.200 0.016 0.000 2.150 235 E HA -0.166 4.184 4.350 0.001 0.000 0.193 235 E C 2.226 178.841 176.600 0.025 0.000 0.985 235 E CA 1.070 57.483 56.400 0.021 0.000 0.814 235 E CB -0.148 29.558 29.700 0.009 0.000 0.752 235 E HN 0.609 nan 8.360 nan 0.000 0.466 236 A N 0.987 123.795 122.820 -0.020 0.000 1.898 236 A HA -0.148 4.172 4.320 0.001 0.000 0.216 236 A C 2.333 179.926 177.584 0.015 0.000 1.181 236 A CA 1.432 53.439 52.037 -0.051 0.000 0.620 236 A CB -0.363 18.567 19.000 -0.116 0.000 0.819 236 A HN 0.099 nan 8.150 nan 0.000 0.442 237 S N 0.629 116.344 115.700 0.025 0.000 2.368 237 S HA -0.148 4.322 4.470 0.001 0.000 0.225 237 S C 1.911 176.505 174.600 -0.010 0.000 1.030 237 S CA 1.265 59.503 58.200 0.063 0.000 0.999 237 S CB -0.443 62.817 63.200 0.100 0.000 0.844 237 S HN 0.645 nan 8.310 nan 0.000 0.459 238 N N 0.768 119.463 118.700 -0.008 0.000 2.166 238 N HA -0.047 4.693 4.740 0.001 0.000 0.186 238 N C 1.481 176.955 175.510 -0.060 0.000 1.019 238 N CA 0.902 53.914 53.050 -0.063 0.000 0.856 238 N CB -0.456 38.019 38.487 -0.019 0.000 0.993 238 N HN 0.394 nan 8.380 nan 0.000 0.426 239 F N 2.043 121.912 119.950 -0.135 0.000 2.069 239 F HA -0.154 4.373 4.527 0.001 0.000 0.298 239 F C 2.141 177.818 175.800 -0.205 0.000 1.113 239 F CA 1.156 59.067 58.000 -0.149 0.000 1.214 239 F CB -0.098 38.834 39.000 -0.114 0.000 0.978 239 F HN -0.115 nan 8.300 nan 0.000 0.474 240 I N 0.789 121.426 120.570 0.112 0.000 2.226 240 I HA -0.267 3.903 4.170 0.001 0.000 0.245 240 I C 2.743 178.744 176.117 -0.194 0.000 1.100 240 I CA 1.465 62.777 61.300 0.021 0.000 1.374 240 I CB -2.213 35.895 38.000 0.181 0.000 1.057 240 I HN 0.266 nan 8.210 nan 0.000 0.413 241 A N 0.327 122.883 122.820 -0.440 0.000 1.902 241 A HA -0.194 4.127 4.320 0.001 0.000 0.217 241 A C 2.440 179.767 177.584 -0.427 0.000 1.181 241 A CA 2.362 53.901 52.037 -0.829 0.000 0.623 241 A CB -1.088 17.242 19.000 -1.116 0.000 0.818 241 A HN 0.397 nan 8.150 nan 0.000 0.443 242 T N 0.321 114.669 114.554 -0.343 0.000 2.720 242 T HA -0.109 4.241 4.350 0.001 0.000 0.268 242 T C 1.786 176.320 174.700 -0.277 0.000 1.037 242 T CA 1.580 63.510 62.100 -0.284 0.000 1.144 242 T CB -0.404 68.287 68.868 -0.296 0.000 0.864 242 T HN 0.431 nan 8.240 nan 0.000 0.444 243 I N 0.803 121.162 120.570 -0.351 0.000 2.163 243 I HA -0.141 4.030 4.170 0.001 0.000 0.240 243 I C 2.657 178.688 176.117 -0.143 0.000 1.081 243 I CA 1.382 62.507 61.300 -0.291 0.000 1.353 243 I CB -0.361 37.382 38.000 -0.428 0.000 1.054 243 I HN 0.317 nan 8.210 nan 0.000 0.407 244 E N 0.496 120.628 120.200 -0.113 0.000 2.077 244 E HA -0.210 4.141 4.350 0.001 0.000 0.193 244 E C 2.069 178.652 176.600 -0.028 0.000 0.989 244 E CA 0.942 57.320 56.400 -0.038 0.000 0.800 244 E CB -0.090 29.628 29.700 0.030 0.000 0.746 244 E HN 0.406 nan 8.360 nan 0.000 0.452 245 E N 0.755 120.923 120.200 -0.052 0.000 2.150 245 E HA -0.172 4.178 4.350 0.001 0.000 0.193 245 E C 2.034 178.617 176.600 -0.028 0.000 0.985 245 E CA 0.814 57.199 56.400 -0.025 0.000 0.814 245 E CB -0.139 29.535 29.700 -0.044 0.000 0.752 245 E HN 0.048 nan 8.360 nan 0.000 0.466 246 R N 1.556 122.023 120.500 -0.054 0.000 2.066 246 R HA -0.080 4.260 4.340 0.001 0.000 0.232 246 R C 1.950 178.240 176.300 -0.017 0.000 1.131 246 R CA 1.712 57.786 56.100 -0.043 0.000 0.955 246 R CB -0.458 29.800 30.300 -0.071 0.000 0.851 246 R HN 0.156 nan 8.270 nan 0.000 0.432 247 Q N -0.990 118.805 119.800 -0.009 0.000 2.269 247 Q HA 0.185 4.525 4.340 0.001 0.000 0.201 247 Q C 0.733 176.759 176.000 0.043 0.000 0.946 247 Q CA 0.730 56.545 55.803 0.020 0.000 0.877 247 Q CB 0.341 29.101 28.738 0.036 0.000 0.963 247 Q HN 0.629 nan 8.270 nan 0.000 0.472 248 G N 0.983 109.809 108.800 0.043 0.000 2.176 248 G HA2 -0.255 3.705 3.960 0.001 0.000 0.252 248 G HA3 -0.255 3.705 3.960 0.001 0.000 0.252 248 G C -0.224 174.765 174.900 0.148 0.000 1.024 248 G CA 0.181 45.328 45.100 0.079 0.000 0.755 248 G HN 0.190 nan 8.290 nan 0.000 0.507 249 L N -1.450 119.829 121.223 0.094 0.000 2.350 249 L HA 0.666 5.006 4.340 0.001 0.000 0.260 249 L C 0.271 177.088 176.870 -0.088 0.000 1.015 249 L CA -1.277 53.646 54.840 0.138 0.000 0.821 249 L CB 1.908 44.055 42.059 0.148 0.000 1.370 249 L HN -0.050 nan 8.230 nan 0.000 0.416 250 K N 0.542 120.810 120.400 -0.220 0.000 2.118 250 K HA 0.635 4.956 4.320 0.001 0.000 0.254 250 K C -1.171 175.422 176.600 -0.010 0.000 0.961 250 K CA -0.804 55.331 56.287 -0.252 0.000 0.876 250 K CB 2.560 34.725 32.500 -0.557 0.000 1.077 250 K HN 0.189 nan 8.250 nan 0.000 0.440 251 V N 1.716 121.670 119.914 0.067 0.000 2.427 251 V HA 0.049 4.170 4.120 0.001 0.000 0.286 251 V C 0.017 176.165 176.094 0.091 0.000 1.034 251 V CA -0.410 62.000 62.300 0.184 0.000 0.893 251 V CB 1.228 33.251 31.823 0.333 0.000 0.982 251 V HN 0.980 nan 8.190 nan 0.000 0.452 252 S N 2.024 117.764 115.700 0.067 0.000 3.628 252 S HA -0.192 4.278 4.470 0.001 0.000 0.373 252 S C 0.135 174.651 174.600 -0.140 0.000 0.968 252 S CA 0.598 58.759 58.200 -0.064 0.000 1.215 252 S CB -1.047 62.048 63.200 -0.175 0.000 0.912 252 S HN 1.018 nan 8.310 nan 0.000 0.495 253 C N 2.171 121.417 119.300 -0.090 0.000 2.225 253 C HA 0.461 4.922 4.460 0.001 0.000 0.328 253 C C -0.442 174.412 174.990 -0.228 0.000 1.187 253 C CA -2.070 56.891 59.018 -0.095 0.000 1.665 253 C CB -0.040 27.650 27.740 -0.083 0.000 2.253 253 C HN 0.415 nan 8.230 nan 0.000 0.497 254 P HA -0.142 nan 4.420 nan 0.000 0.215 254 P C 1.180 178.034 177.300 -0.742 0.000 1.157 254 P CA 1.665 64.309 63.100 -0.759 0.000 0.874 254 P CB 0.238 31.005 31.700 -1.555 0.000 0.790 255 E N -0.430 119.314 120.200 -0.760 0.000 2.085 255 E HA -0.225 4.125 4.350 0.001 0.000 0.194 255 E C 2.063 178.576 176.600 -0.145 0.000 0.994 255 E CA 1.312 57.454 56.400 -0.430 0.000 0.801 255 E CB -0.659 28.963 29.700 -0.130 0.000 0.743 255 E HN 0.441 nan 8.360 nan 0.000 0.453 256 E N 0.479 120.625 120.200 -0.090 0.000 2.072 256 E HA -0.170 4.181 4.350 0.001 0.000 0.191 256 E C 1.989 178.577 176.600 -0.020 0.000 0.985 256 E CA 0.951 57.361 56.400 0.018 0.000 0.801 256 E CB -0.083 29.663 29.700 0.077 0.000 0.750 256 E HN 0.255 nan 8.360 nan 0.000 0.452 257 I N 1.086 121.588 120.570 -0.115 0.000 2.226 257 I HA -0.233 3.937 4.170 0.001 0.000 0.245 257 I C 2.604 178.537 176.117 -0.307 0.000 1.100 257 I CA 0.944 62.136 61.300 -0.180 0.000 1.374 257 I CB -0.342 37.560 38.000 -0.164 0.000 1.057 257 I HN 0.207 nan 8.210 nan 0.000 0.413 258 A N 0.788 123.480 122.820 -0.213 0.000 1.902 258 A HA -0.261 4.059 4.320 0.001 0.000 0.217 258 A C 2.225 179.753 177.584 -0.093 0.000 1.181 258 A CA 1.546 53.497 52.037 -0.143 0.000 0.623 258 A CB -0.914 18.183 19.000 0.161 0.000 0.818 258 A HN 0.449 nan 8.150 nan 0.000 0.443 259 F N 0.784 120.652 119.950 -0.135 0.000 2.084 259 F HA -0.127 4.401 4.527 0.001 0.000 0.296 259 F C 2.360 178.081 175.800 -0.132 0.000 1.111 259 F CA 1.687 59.633 58.000 -0.090 0.000 1.224 259 F CB -0.229 38.729 39.000 -0.071 0.000 0.991 259 F HN 0.054 nan 8.300 nan 0.000 0.471 260 R N 0.876 121.178 120.500 -0.331 0.000 2.096 260 R HA -0.108 4.232 4.340 0.001 0.000 0.235 260 R C 1.771 177.829 176.300 -0.402 0.000 1.127 260 R CA 1.368 57.219 56.100 -0.415 0.000 0.968 260 R CB -0.833 29.338 30.300 -0.215 0.000 0.861 260 R HN 0.384 nan 8.270 nan 0.000 0.440 261 K N 0.870 120.987 120.400 -0.471 0.000 2.417 261 K HA 0.094 4.414 4.320 0.001 0.000 0.196 261 K C -0.161 176.231 176.600 -0.346 0.000 1.023 261 K CA -0.190 55.804 56.287 -0.487 0.000 1.122 261 K CB 0.171 32.169 32.500 -0.836 0.000 0.850 261 K HN 0.123 nan 8.250 nan 0.000 0.521 262 N N 0.275 118.799 118.700 -0.293 0.000 2.747 262 N HA -0.204 4.536 4.740 0.001 0.000 0.249 262 N C 0.154 175.762 175.510 0.163 0.000 1.107 262 N CA 0.813 53.809 53.050 -0.090 0.000 0.707 262 N CB -1.807 36.646 38.487 -0.057 0.000 1.054 262 N HN 0.341 nan 8.380 nan 0.000 0.555 263 F N 0.147 120.114 119.950 0.029 0.000 2.456 263 F HA 0.111 4.638 4.527 0.001 0.000 0.298 263 F C 1.682 177.543 175.800 0.102 0.000 1.104 263 F CA 0.241 58.282 58.000 0.068 0.000 1.435 263 F CB 0.213 39.267 39.000 0.090 0.000 1.078 263 F HN 0.163 nan 8.300 nan 0.000 0.546 264 I N -2.401 118.350 120.570 0.301 0.000 3.279 264 I HA 0.436 4.606 4.170 0.001 0.000 0.315 264 I C -1.428 174.863 176.117 0.290 0.000 1.225 264 I CA -1.298 60.162 61.300 0.267 0.000 0.947 264 I CB 1.989 40.161 38.000 0.287 0.000 1.293 264 I HN -0.174 nan 8.210 nan 0.000 0.468 265 N N 1.494 120.355 118.700 0.269 0.000 2.592 265 N HA 0.627 5.368 4.740 0.001 0.000 0.292 265 N C 0.626 176.296 175.510 0.266 0.000 1.260 265 N CA -0.262 52.981 53.050 0.322 0.000 0.910 265 N CB 1.173 39.775 38.487 0.192 0.000 1.257 265 N HN 0.806 nan 8.380 nan 0.000 0.569 266 A N -0.416 122.547 122.820 0.238 0.000 1.917 266 A HA -0.269 4.051 4.320 0.001 0.000 0.219 266 A C 1.892 179.434 177.584 -0.070 0.000 1.182 266 A CA 1.857 53.841 52.037 -0.088 0.000 0.633 266 A CB -1.051 17.943 19.000 -0.010 0.000 0.819 266 A HN 0.700 nan 8.150 nan 0.000 0.448 267 Q N -0.289 119.521 119.800 0.016 0.000 2.061 267 Q HA -0.198 4.142 4.340 0.001 0.000 0.204 267 Q C 2.197 178.211 176.000 0.023 0.000 0.984 267 Q CA 2.119 57.932 55.803 0.016 0.000 0.846 267 Q CB -0.474 28.287 28.738 0.037 0.000 0.902 267 Q HN 0.827 nan 8.270 nan 0.000 0.421 268 Q N -0.535 119.298 119.800 0.054 0.000 2.084 268 Q HA -0.107 4.233 4.340 0.001 0.000 0.202 268 Q C 2.116 178.155 176.000 0.064 0.000 0.978 268 Q CA 1.419 57.269 55.803 0.078 0.000 0.844 268 Q CB -0.095 28.719 28.738 0.126 0.000 0.898 268 Q HN 0.211 nan 8.270 nan 0.000 0.426 269 V N 1.146 121.063 119.914 0.006 0.000 2.287 269 V HA -0.279 3.841 4.120 0.001 0.000 0.248 269 V C 2.124 178.193 176.094 -0.041 0.000 1.053 269 V CA 1.675 63.942 62.300 -0.055 0.000 1.027 269 V CB -0.488 31.157 31.823 -0.296 0.000 0.646 269 V HN 0.375 nan 8.190 nan 0.000 0.447 270 I N -0.168 120.366 120.570 -0.060 0.000 2.264 270 I HA -0.265 3.905 4.170 0.001 0.000 0.248 270 I C 2.528 178.651 176.117 0.009 0.000 1.111 270 I CA 1.651 62.930 61.300 -0.035 0.000 1.382 270 I CB -0.453 37.525 38.000 -0.038 0.000 1.060 270 I HN 0.436 nan 8.210 nan 0.000 0.418 271 E N 0.902 121.118 120.200 0.027 0.000 2.047 271 E HA -0.194 4.156 4.350 0.001 0.000 0.191 271 E C 2.335 178.976 176.600 0.068 0.000 0.987 271 E CA 1.150 57.576 56.400 0.044 0.000 0.799 271 E CB -0.202 29.527 29.700 0.049 0.000 0.752 271 E HN 0.470 nan 8.360 nan 0.000 0.449 272 L N 0.774 122.057 121.223 0.099 0.000 2.127 272 L HA -0.186 4.154 4.340 0.001 0.000 0.211 272 L C 2.569 179.527 176.870 0.147 0.000 1.089 272 L CA 0.882 55.813 54.840 0.153 0.000 0.757 272 L CB -0.516 41.687 42.059 0.240 0.000 0.899 272 L HN 0.144 nan 8.230 nan 0.000 0.434 273 A N 0.435 123.320 122.820 0.108 0.000 1.930 273 A HA -0.068 4.253 4.320 0.001 0.000 0.217 273 A C 2.419 180.058 177.584 0.091 0.000 1.175 273 A CA 1.409 53.511 52.037 0.108 0.000 0.627 273 A CB -1.170 17.862 19.000 0.054 0.000 0.815 273 A HN 0.422 nan 8.150 nan 0.000 0.443 274 G N 0.780 109.619 108.800 0.065 0.000 2.764 274 G HA2 -0.290 3.670 3.960 0.001 0.000 0.219 274 G HA3 -0.290 3.670 3.960 0.001 0.000 0.219 274 G C -0.256 174.676 174.900 0.053 0.000 1.259 274 G CA 1.521 46.651 45.100 0.051 0.000 0.793 274 G HN 0.509 nan 8.290 nan 0.000 0.633 275 P HA 0.042 nan 4.420 nan 0.000 0.226 275 P C 1.433 178.762 177.300 0.048 0.000 1.146 275 P CA 0.762 63.888 63.100 0.044 0.000 0.773 275 P CB -0.065 31.660 31.700 0.041 0.000 0.772 276 L N -1.598 119.672 121.223 0.078 0.000 2.693 276 L HA 0.115 4.456 4.340 0.001 0.000 0.235 276 L C 1.772 178.708 176.870 0.111 0.000 1.127 276 L CA 0.296 55.193 54.840 0.094 0.000 0.914 276 L CB -0.462 41.698 42.059 0.168 0.000 1.193 276 L HN -0.036 nan 8.230 nan 0.000 0.502 277 S N -0.812 114.939 115.700 0.085 0.000 2.595 277 S HA -0.087 4.384 4.470 0.001 0.000 0.235 277 S C 1.506 176.141 174.600 0.058 0.000 0.974 277 S CA 0.495 58.740 58.200 0.074 0.000 0.942 277 S CB -0.310 62.922 63.200 0.053 0.000 0.766 277 S HN 0.411 nan 8.310 nan 0.000 0.536 278 K N 1.250 121.680 120.400 0.051 0.000 2.459 278 K HA 0.107 4.427 4.320 0.001 0.000 0.193 278 K C 0.165 176.789 176.600 0.041 0.000 1.030 278 K CA 0.429 56.739 56.287 0.037 0.000 1.026 278 K CB -0.090 32.424 32.500 0.024 0.000 0.809 278 K HN 0.776 nan 8.250 nan 0.000 0.504 279 N N -1.776 116.961 118.700 0.061 0.000 3.157 279 N HA -0.005 4.735 4.740 0.001 0.000 0.291 279 N C 0.013 175.577 175.510 0.090 0.000 1.515 279 N CA -0.687 52.400 53.050 0.062 0.000 0.807 279 N CB 0.289 38.805 38.487 0.048 0.000 1.672 279 N HN -0.308 nan 8.380 nan 0.000 0.592 280 D N -1.408 119.036 120.400 0.074 0.000 2.271 280 D HA -0.202 4.439 4.640 0.001 0.000 0.207 280 D C 1.074 177.446 176.300 0.120 0.000 0.983 280 D CA 1.289 55.337 54.000 0.079 0.000 0.878 280 D CB -0.169 40.651 40.800 0.034 0.000 0.920 280 D HN 0.544 nan 8.370 nan 0.000 0.479 281 Y N 0.098 120.417 120.300 0.031 0.000 2.089 281 Y HA -0.076 4.474 4.550 0.000 0.000 0.282 281 Y C 2.469 178.445 175.900 0.126 0.000 1.139 281 Y CA 2.155 60.295 58.100 0.067 0.000 1.123 281 Y CB -0.498 37.983 38.460 0.034 0.000 0.980 281 Y HN 0.050 nan 8.280 nan 0.000 0.493 282 G N -0.387 108.612 108.800 0.333 0.000 2.408 282 G HA2 -0.223 3.737 3.960 0.001 0.000 0.217 282 G HA3 -0.223 3.737 3.960 0.001 0.000 0.217 282 G C 1.566 176.546 174.900 0.134 0.000 1.150 282 G CA 0.881 46.116 45.100 0.225 0.000 0.776 282 G HN 0.335 nan 8.290 nan 0.000 0.542 283 K N -0.729 119.743 120.400 0.120 0.000 2.097 283 K HA -0.072 4.249 4.320 0.001 0.000 0.205 283 K C 2.159 178.804 176.600 0.075 0.000 1.050 283 K CA 1.054 57.388 56.287 0.077 0.000 0.938 283 K CB -0.325 32.220 32.500 0.074 0.000 0.718 283 K HN 0.382 nan 8.250 nan 0.000 0.442 284 Y N 2.154 122.432 120.300 -0.037 0.000 2.097 284 Y HA -0.231 4.319 4.550 0.000 0.000 0.282 284 Y C 1.815 177.661 175.900 -0.091 0.000 1.152 284 Y CA 1.430 59.480 58.100 -0.082 0.000 1.136 284 Y CB -0.362 38.000 38.460 -0.163 0.000 0.975 284 Y HN -0.089 nan 8.280 nan 0.000 0.498 285 L N -0.526 120.658 121.223 -0.066 0.000 2.012 285 L HA -0.279 4.062 4.340 0.001 0.000 0.210 285 L C 2.545 179.292 176.870 -0.204 0.000 1.073 285 L CA 1.541 56.276 54.840 -0.175 0.000 0.748 285 L CB -0.821 41.232 42.059 -0.011 0.000 0.891 285 L HN 0.299 nan 8.230 nan 0.000 0.431 286 L N -0.171 120.987 121.223 -0.109 0.000 2.017 286 L HA -0.254 4.087 4.340 0.001 0.000 0.208 286 L C 2.749 179.537 176.870 -0.137 0.000 1.073 286 L CA 1.454 56.231 54.840 -0.105 0.000 0.745 286 L CB -0.556 41.476 42.059 -0.046 0.000 0.894 286 L HN 0.274 nan 8.230 nan 0.000 0.432 287 K N 0.315 120.632 120.400 -0.137 0.000 2.063 287 K HA -0.253 4.068 4.320 0.001 0.000 0.208 287 K C 2.254 178.737 176.600 -0.194 0.000 1.048 287 K CA 1.622 57.828 56.287 -0.135 0.000 0.928 287 K CB -0.107 32.329 32.500 -0.106 0.000 0.713 287 K HN 0.174 nan 8.250 nan 0.000 0.442 288 M N 1.173 120.579 119.600 -0.323 0.000 2.073 288 M HA -0.162 4.319 4.480 0.001 0.000 0.258 288 M C 0.900 177.065 176.300 -0.224 0.000 1.070 288 M CA 1.931 57.031 55.300 -0.333 0.000 1.103 288 M CB -0.056 32.262 32.600 -0.470 0.000 1.321 288 M HN 0.068 nan 8.290 nan 0.000 0.405 289 V N 0.000 119.742 119.914 -0.286 0.000 2.409 289 V HA 0.000 4.120 4.120 0.001 0.000 0.244 289 V CA 0.000 62.141 62.300 -0.265 0.000 1.235 289 V CB 0.000 31.531 31.823 -0.487 0.000 1.184 289 V HN 0.000 nan 8.190 nan 0.000 0.556