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 1kw9_1_B DATA FIRST_RESID 1 DATA SEQUENCE SIERLGYLGF AVKDVPAWDH FLTKSVGLMA AGSAGDAALY RADQRAWRIA DATA SEQUENCE VQPGELDDLA YAGLEVDDAA ALERMADKLR QAGVAFTRGD EALMQQRKVM DATA SEQUENCE GLLCLQDPFG LPLEIYYGPA EIFHEPFLPS APVSGFVTGD QGIGHFVRCV DATA SEQUENCE PDTAKAMAFY TEVLGFVLSD IIDIQMGPET SVPAHFLHCN GRHHTIALAA DATA SEQUENCE FPIPKRIHHF MLQANTIDDV GYAFDRLDAA GRITSLLGRH TNDQTLSFYA DATA SEQUENCE DTPSPMIEVE FGWGPRTVDS SWTVARHSRT AMWGHKSV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.467 174.600 -0.221 0.000 1.055 1 S CA 0.000 58.087 58.200 -0.188 0.000 1.107 1 S CB 0.000 63.084 63.200 -0.194 0.000 0.593 2 I N 2.715 123.120 120.570 -0.275 0.000 2.826 2 I HA 0.049 4.219 4.170 -0.000 0.000 0.295 2 I C 1.625 177.540 176.117 -0.337 0.000 1.213 2 I CA 0.689 61.805 61.300 -0.307 0.000 1.436 2 I CB -0.184 37.602 38.000 -0.356 0.000 1.348 2 I HN 0.825 nan 8.210 nan 0.000 0.570 3 E N 5.968 126.020 120.200 -0.247 0.000 2.216 3 E HA 0.065 4.415 4.350 -0.000 0.000 0.192 3 E C 0.453 176.948 176.600 -0.176 0.000 0.973 3 E CA 0.497 56.777 56.400 -0.199 0.000 0.851 3 E CB 0.499 30.109 29.700 -0.151 0.000 0.804 3 E HN 0.697 nan 8.360 nan 0.000 0.477 4 R N -0.595 119.812 120.500 -0.155 0.000 2.765 4 R HA 0.327 4.666 4.340 -0.000 0.000 0.277 4 R C -1.405 174.887 176.300 -0.013 0.000 1.028 4 R CA -0.823 55.231 56.100 -0.076 0.000 0.860 4 R CB 0.366 30.637 30.300 -0.049 0.000 1.270 4 R HN -0.034 nan 8.270 nan 0.000 0.484 5 L N 1.563 122.824 121.223 0.063 0.000 2.281 5 L HA 0.519 4.859 4.340 -0.000 0.000 0.285 5 L C 0.633 177.548 176.870 0.075 0.000 1.074 5 L CA 0.700 55.607 54.840 0.113 0.000 0.817 5 L CB 1.440 43.611 42.059 0.186 0.000 1.168 5 L HN 0.930 nan 8.230 nan 0.000 0.434 6 G N 4.381 113.221 108.800 0.066 0.000 2.724 6 G HA2 0.132 4.092 3.960 -0.000 0.000 0.205 6 G HA3 0.132 4.092 3.960 -0.000 0.000 0.205 6 G C -0.460 174.457 174.900 0.029 0.000 1.112 6 G CA 0.681 45.840 45.100 0.099 0.000 0.793 6 G HN 0.666 nan 8.290 nan 0.000 0.526 7 Y N -1.732 118.536 120.300 -0.053 0.000 2.624 7 Y HA 0.762 5.312 4.550 -0.000 0.000 0.334 7 Y C -1.632 174.224 175.900 -0.073 0.000 1.155 7 Y CA -2.180 55.795 58.100 -0.207 0.000 1.046 7 Y CB 0.918 38.971 38.460 -0.680 0.000 1.316 7 Y HN -0.088 nan 8.280 nan 0.000 0.457 8 L N 1.862 123.177 121.223 0.153 0.000 2.422 8 L HA 0.881 5.221 4.340 -0.000 0.000 0.264 8 L C -0.212 176.521 176.870 -0.228 0.000 0.984 8 L CA -1.134 53.612 54.840 -0.156 0.000 0.819 8 L CB 2.660 44.516 42.059 -0.338 0.000 1.330 8 L HN 1.065 nan 8.230 nan 0.000 0.410 9 G N 1.571 109.863 108.800 -0.847 0.000 2.544 9 G HA2 0.721 4.681 3.960 -0.000 0.000 0.313 9 G HA3 0.721 4.681 3.960 -0.000 0.000 0.313 9 G C -1.459 172.813 174.900 -1.047 0.000 1.316 9 G CA -0.224 44.247 45.100 -1.048 0.000 0.944 9 G HN 0.237 nan 8.290 nan 0.000 0.489 10 F N 0.997 120.640 119.950 -0.512 0.000 2.492 10 F HA 0.693 5.220 4.527 -0.000 0.000 0.327 10 F C 0.526 176.071 175.800 -0.425 0.000 1.079 10 F CA -0.782 56.904 58.000 -0.522 0.000 0.967 10 F CB 2.768 41.286 39.000 -0.803 0.000 1.169 10 F HN 0.587 nan 8.300 nan 0.000 0.472 11 A N 2.626 125.351 122.820 -0.157 0.000 2.285 11 A HA 0.769 5.089 4.320 -0.000 0.000 0.310 11 A C -1.006 176.489 177.584 -0.147 0.000 1.266 11 A CA -0.592 51.367 52.037 -0.130 0.000 0.832 11 A CB 0.643 19.601 19.000 -0.070 0.000 1.163 11 A HN 0.829 nan 8.150 nan 0.000 0.499 12 V N 0.559 120.359 119.914 -0.190 0.000 3.102 12 V HA 0.574 4.694 4.120 -0.000 0.000 0.312 12 V C 0.520 176.587 176.094 -0.045 0.000 1.135 12 V CA -0.813 61.388 62.300 -0.165 0.000 1.022 12 V CB 1.897 33.444 31.823 -0.461 0.000 1.056 12 V HN 0.767 nan 8.190 nan 0.000 0.436 13 K N -0.082 120.333 120.400 0.026 0.000 2.305 13 K HA 0.153 4.473 4.320 -0.000 0.000 0.199 13 K C -0.029 176.611 176.600 0.066 0.000 1.047 13 K CA 0.988 57.300 56.287 0.042 0.000 0.976 13 K CB 0.199 32.727 32.500 0.048 0.000 0.765 13 K HN 0.807 nan 8.250 nan 0.000 0.474 14 D N 0.637 121.111 120.400 0.124 0.000 2.404 14 D HA 0.085 4.724 4.640 -0.000 0.000 0.267 14 D C 0.731 177.163 176.300 0.219 0.000 1.194 14 D CA -0.211 53.877 54.000 0.147 0.000 0.910 14 D CB 1.126 42.006 40.800 0.133 0.000 1.090 14 D HN -0.279 nan 8.370 nan 0.000 0.511 15 V N 4.093 124.095 119.914 0.146 0.000 2.295 15 V HA -0.117 4.003 4.120 -0.000 0.000 0.246 15 V C -0.784 175.444 176.094 0.223 0.000 1.049 15 V CA 1.498 63.898 62.300 0.166 0.000 1.024 15 V CB -1.043 30.840 31.823 0.100 0.000 0.648 15 V HN 0.440 nan 8.190 nan 0.000 0.447 16 P HA -0.148 nan 4.420 nan 0.000 0.216 16 P C 1.667 179.080 177.300 0.190 0.000 1.150 16 P CA 1.962 65.159 63.100 0.163 0.000 0.837 16 P CB -0.135 31.627 31.700 0.103 0.000 0.786 17 A N -1.790 121.132 122.820 0.170 0.000 1.898 17 A HA -0.162 4.157 4.320 -0.000 0.000 0.216 17 A C 2.072 179.762 177.584 0.177 0.000 1.181 17 A CA 1.236 53.352 52.037 0.131 0.000 0.620 17 A CB -1.832 17.200 19.000 0.052 0.000 0.819 17 A HN 0.192 nan 8.150 nan 0.000 0.442 18 W N 0.140 121.487 121.300 0.078 0.000 2.388 18 W HA -0.087 4.573 4.660 -0.000 0.000 0.294 18 W C 1.988 178.562 176.519 0.092 0.000 1.212 18 W CA 1.574 58.974 57.345 0.093 0.000 1.271 18 W CB -0.291 29.174 29.460 0.008 0.000 1.126 18 W HN 0.582 nan 8.180 nan 0.000 0.535 19 D N -1.613 118.991 120.400 0.340 0.000 2.097 19 D HA -0.301 4.339 4.640 -0.000 0.000 0.195 19 D C 1.951 178.382 176.300 0.218 0.000 0.989 19 D CA 1.992 56.164 54.000 0.287 0.000 0.827 19 D CB -0.266 40.739 40.800 0.341 0.000 0.966 19 D HN 0.194 nan 8.370 nan 0.000 0.456 20 H N -1.382 117.775 119.070 0.145 0.000 2.353 20 H HA -0.109 4.447 4.556 -0.000 0.000 0.300 20 H C 1.777 177.158 175.328 0.088 0.000 1.090 20 H CA 1.897 58.007 56.048 0.103 0.000 1.327 20 H CB -0.509 29.303 29.762 0.084 0.000 1.383 20 H HN 0.265 nan 8.280 nan 0.000 0.508 21 F N 0.734 120.675 119.950 -0.015 0.000 2.069 21 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 21 F C 1.938 177.655 175.800 -0.138 0.000 1.113 21 F CA 1.665 59.584 58.000 -0.134 0.000 1.214 21 F CB -0.638 38.189 39.000 -0.289 0.000 0.978 21 F HN 0.183 nan 8.300 nan 0.000 0.474 22 L N -0.103 120.923 121.223 -0.328 0.000 2.141 22 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 22 L C 2.427 179.177 176.870 -0.199 0.000 1.094 22 L CA 1.653 56.251 54.840 -0.404 0.000 0.763 22 L CB -1.143 40.651 42.059 -0.441 0.000 0.908 22 L HN 0.416 nan 8.230 nan 0.000 0.437 23 T N -3.460 111.030 114.554 -0.107 0.000 2.837 23 T HA -0.017 4.333 4.350 -0.000 0.000 0.242 23 T C 1.887 176.529 174.700 -0.096 0.000 1.044 23 T CA 0.042 62.135 62.100 -0.012 0.000 1.202 23 T CB -0.131 68.782 68.868 0.074 0.000 0.905 23 T HN -0.060 nan 8.240 nan 0.000 0.413 24 K N 1.520 121.778 120.400 -0.237 0.000 2.147 24 K HA 0.142 4.462 4.320 -0.000 0.000 0.205 24 K C 2.627 179.090 176.600 -0.228 0.000 1.049 24 K CA 1.105 57.216 56.287 -0.294 0.000 0.936 24 K CB -0.568 31.568 32.500 -0.606 0.000 0.722 24 K HN 0.392 nan 8.250 nan 0.000 0.446 25 S N 0.285 115.835 115.700 -0.251 0.000 2.384 25 S HA -0.008 4.462 4.470 -0.000 0.000 0.217 25 S C 2.164 176.675 174.600 -0.149 0.000 1.041 25 S CA 0.537 58.634 58.200 -0.172 0.000 0.948 25 S CB -0.057 63.066 63.200 -0.127 0.000 0.872 25 S HN -0.043 nan 8.310 nan 0.000 0.512 26 V N 0.801 120.582 119.914 -0.221 0.000 2.453 26 V HA 0.139 4.259 4.120 -0.000 0.000 0.247 26 V C 1.878 178.135 176.094 0.270 0.000 1.048 26 V CA 1.446 63.743 62.300 -0.004 0.000 1.049 26 V CB -0.907 30.815 31.823 -0.168 0.000 0.672 26 V HN 0.729 nan 8.190 nan 0.000 0.457 27 G N -0.633 108.263 108.800 0.160 0.000 2.184 27 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.206 27 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.206 27 G C 0.101 175.221 174.900 0.367 0.000 0.995 27 G CA -0.009 45.249 45.100 0.263 0.000 0.651 27 G HN 0.380 nan 8.290 nan 0.000 0.511 28 L N 0.594 121.994 121.223 0.295 0.000 2.479 28 L HA 0.441 4.781 4.340 -0.000 0.000 0.270 28 L C 1.258 178.326 176.870 0.331 0.000 1.236 28 L CA 0.002 55.049 54.840 0.344 0.000 0.823 28 L CB 0.640 42.824 42.059 0.208 0.000 1.098 28 L HN 0.376 nan 8.230 nan 0.000 0.500 29 M N 1.909 121.750 119.600 0.402 0.000 2.157 29 M HA 0.427 4.907 4.480 -0.000 0.000 0.354 29 M C -0.142 176.292 176.300 0.224 0.000 1.170 29 M CA -0.525 54.911 55.300 0.226 0.000 1.060 29 M CB 1.327 34.027 32.600 0.166 0.000 1.615 29 M HN 0.682 nan 8.290 nan 0.000 0.460 30 A N 4.238 127.146 122.820 0.146 0.000 2.520 30 A HA 0.517 4.837 4.320 -0.000 0.000 0.245 30 A C 0.338 177.885 177.584 -0.062 0.000 1.072 30 A CA 0.234 52.272 52.037 0.002 0.000 0.761 30 A CB -0.111 18.901 19.000 0.019 0.000 1.004 30 A HN 1.058 nan 8.150 nan 0.000 0.499 31 A N 2.693 125.411 122.820 -0.170 0.000 2.674 31 A HA 0.603 4.923 4.320 -0.000 0.000 0.286 31 A C 1.084 178.591 177.584 -0.128 0.000 0.980 31 A CA 0.764 52.746 52.037 -0.091 0.000 1.028 31 A CB -0.838 18.155 19.000 -0.012 0.000 1.199 31 A HN 2.855 nan 8.150 nan 0.000 0.499 32 G N 0.329 109.039 108.800 -0.150 0.000 2.525 32 G HA2 0.137 4.097 3.960 -0.000 0.000 0.248 32 G HA3 0.137 4.097 3.960 -0.000 0.000 0.248 32 G C 0.129 174.923 174.900 -0.177 0.000 1.238 32 G CA 0.281 45.303 45.100 -0.131 0.000 0.926 32 G HN 2.168 nan 8.290 nan 0.000 0.574 33 S N -1.433 114.177 115.700 -0.150 0.000 2.607 33 S HA 0.936 5.406 4.470 -0.000 0.000 0.273 33 S C -0.487 174.007 174.600 -0.176 0.000 1.148 33 S CA 0.408 58.507 58.200 -0.168 0.000 0.833 33 S CB 1.890 65.017 63.200 -0.121 0.000 1.130 33 S HN 2.567 nan 8.310 nan 0.000 0.470 34 A N 0.878 123.571 122.820 -0.213 0.000 2.522 34 A HA 0.860 5.180 4.320 -0.000 0.000 0.285 34 A C 0.870 178.346 177.584 -0.179 0.000 1.198 34 A CA 0.022 51.929 52.037 -0.217 0.000 0.742 34 A CB 0.033 18.834 19.000 -0.330 0.000 1.176 34 A HN 2.632 nan 8.150 nan 0.000 0.444 35 G N 2.701 111.424 108.800 -0.127 0.000 2.556 35 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.283 35 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.283 35 G C 0.481 175.328 174.900 -0.088 0.000 1.177 35 G CA 0.914 45.954 45.100 -0.100 0.000 0.978 35 G HN 1.458 nan 8.290 nan 0.000 0.554 36 D N 1.479 121.832 120.400 -0.078 0.000 2.325 36 D HA 0.525 5.165 4.640 -0.000 0.000 0.225 36 D C 0.903 177.163 176.300 -0.065 0.000 1.096 36 D CA 0.989 54.953 54.000 -0.059 0.000 0.844 36 D CB -0.242 40.533 40.800 -0.042 0.000 0.925 36 D HN 1.153 nan 8.370 nan 0.000 0.513 37 A N 0.379 123.138 122.820 -0.102 0.000 2.276 37 A HA 0.679 4.999 4.320 -0.000 0.000 0.316 37 A C 0.204 177.710 177.584 -0.130 0.000 1.229 37 A CA -0.515 51.455 52.037 -0.112 0.000 0.851 37 A CB 0.964 19.861 19.000 -0.170 0.000 1.165 37 A HN 0.295 nan 8.150 nan 0.000 0.513 38 A N 2.838 125.620 122.820 -0.063 0.000 2.363 38 A HA 0.634 4.954 4.320 -0.000 0.000 0.270 38 A C -0.183 177.280 177.584 -0.202 0.000 1.121 38 A CA -0.215 51.753 52.037 -0.114 0.000 0.800 38 A CB 0.060 19.082 19.000 0.036 0.000 1.052 38 A HN 0.833 nan 8.150 nan 0.000 0.493 39 L N 1.680 122.646 121.223 -0.429 0.000 2.334 39 L HA 0.600 4.940 4.340 -0.000 0.000 0.273 39 L C -1.232 175.267 176.870 -0.619 0.000 1.013 39 L CA -0.584 54.056 54.840 -0.332 0.000 0.816 39 L CB 1.466 43.384 42.059 -0.235 0.000 1.278 39 L HN 0.740 nan 8.230 nan 0.000 0.431 40 Y N 0.826 121.229 120.300 0.172 0.000 2.492 40 Y HA 0.561 5.111 4.550 -0.000 0.000 0.346 40 Y C -0.289 175.716 175.900 0.176 0.000 0.997 40 Y CA -0.846 57.352 58.100 0.164 0.000 1.025 40 Y CB 2.062 40.614 38.460 0.154 0.000 1.263 40 Y HN 0.415 nan 8.280 nan 0.000 0.454 41 R N 0.714 121.388 120.500 0.290 0.000 2.732 41 R HA 0.809 5.149 4.340 -0.000 0.000 0.278 41 R C -0.110 176.282 176.300 0.155 0.000 0.976 41 R CA -0.593 55.629 56.100 0.204 0.000 0.963 41 R CB 1.797 32.238 30.300 0.235 0.000 1.150 41 R HN 0.855 nan 8.270 nan 0.000 0.478 42 A N 0.877 123.590 122.820 -0.179 0.000 2.498 42 A HA 0.160 4.480 4.320 -0.000 0.000 0.238 42 A C -0.290 176.698 177.584 -0.993 0.000 1.225 42 A CA 0.300 51.985 52.037 -0.587 0.000 0.978 42 A CB 0.187 18.838 19.000 -0.581 0.000 1.142 42 A HN 0.813 nan 8.150 nan 0.000 0.552 43 D N -2.747 117.265 120.400 -0.646 0.000 4.052 43 D HA -0.009 4.630 4.640 -0.000 0.000 0.347 43 D C 0.836 176.998 176.300 -0.230 0.000 1.574 43 D CA 0.338 54.063 54.000 -0.459 0.000 0.972 43 D CB -0.557 40.077 40.800 -0.277 0.000 1.472 43 D HN -0.132 nan 8.370 nan 0.000 0.623 44 Q N -0.198 119.434 119.800 -0.280 0.000 2.369 44 Q HA 0.018 4.358 4.340 -0.000 0.000 0.206 44 Q C 0.086 175.890 176.000 -0.327 0.000 0.963 44 Q CA 0.552 56.074 55.803 -0.469 0.000 0.894 44 Q CB -0.113 27.982 28.738 -1.073 0.000 0.965 44 Q HN 0.250 nan 8.270 nan 0.000 0.475 45 R N 0.806 121.183 120.500 -0.204 0.000 2.679 45 R HA 0.220 4.560 4.340 -0.000 0.000 0.268 45 R C 1.274 177.528 176.300 -0.076 0.000 1.044 45 R CA 0.699 56.716 56.100 -0.138 0.000 1.105 45 R CB 0.217 30.422 30.300 -0.157 0.000 0.989 45 R HN 0.307 nan 8.270 nan 0.000 0.447 46 A N 3.984 126.793 122.820 -0.018 0.000 1.978 46 A HA -0.109 4.211 4.320 -0.000 0.000 0.220 46 A C 0.411 178.128 177.584 0.222 0.000 1.170 46 A CA 1.582 53.676 52.037 0.096 0.000 0.636 46 A CB -0.229 18.872 19.000 0.168 0.000 0.810 46 A HN 0.779 nan 8.150 nan 0.000 0.448 47 W N -4.351 116.914 121.300 -0.058 0.000 3.153 47 W HA 0.691 5.351 4.660 -0.000 0.000 0.316 47 W C -0.539 175.970 176.519 -0.017 0.000 1.255 47 W CA -0.767 56.552 57.345 -0.043 0.000 1.192 47 W CB 0.552 29.966 29.460 -0.077 0.000 1.400 47 W HN -0.167 nan 8.180 nan 0.000 0.568 48 R N 0.819 121.348 120.500 0.048 0.000 2.470 48 R HA 0.427 4.767 4.340 -0.000 0.000 0.210 48 R C 0.087 176.460 176.300 0.121 0.000 0.873 48 R CA 0.271 56.307 56.100 -0.105 0.000 1.015 48 R CB 1.012 31.274 30.300 -0.063 0.000 1.348 48 R HN 0.505 nan 8.270 nan 0.000 0.650 49 I N 0.857 121.662 120.570 0.391 0.000 2.533 49 I HA 0.476 4.646 4.170 -0.000 0.000 0.290 49 I C -0.800 175.658 176.117 0.569 0.000 1.056 49 I CA -1.035 60.523 61.300 0.430 0.000 1.057 49 I CB 2.254 40.421 38.000 0.278 0.000 1.240 49 I HN -0.084 nan 8.210 nan 0.000 0.423 50 A N 6.002 129.075 122.820 0.420 0.000 2.350 50 A HA 0.869 5.188 4.320 -0.000 0.000 0.324 50 A C -1.038 176.617 177.584 0.118 0.000 1.118 50 A CA -0.528 51.612 52.037 0.172 0.000 0.783 50 A CB 1.635 20.554 19.000 -0.135 0.000 1.236 50 A HN 0.419 nan 8.150 nan 0.000 0.457 51 V N 3.279 123.267 119.914 0.124 0.000 2.483 51 V HA 0.530 4.649 4.120 -0.000 0.000 0.297 51 V C -0.304 175.779 176.094 -0.018 0.000 1.027 51 V CA -0.434 61.871 62.300 0.010 0.000 0.855 51 V CB 1.301 33.165 31.823 0.068 0.000 0.995 51 V HN 1.072 nan 8.190 nan 0.000 0.424 52 Q N 5.743 125.497 119.800 -0.077 0.000 2.413 52 Q HA 0.689 5.029 4.340 -0.000 0.000 0.276 52 Q C -2.973 172.988 176.000 -0.065 0.000 1.099 52 Q CA -2.355 53.416 55.803 -0.054 0.000 0.814 52 Q CB 3.110 31.824 28.738 -0.041 0.000 1.379 52 Q HN 0.417 nan 8.270 nan 0.000 0.436 53 P HA 0.312 nan 4.420 nan 0.000 0.271 53 P C -0.444 176.838 177.300 -0.030 0.000 1.216 53 P CA 0.307 63.389 63.100 -0.029 0.000 0.776 53 P CB 0.966 32.660 31.700 -0.010 0.000 0.881 54 G N 1.773 110.556 108.800 -0.029 0.000 2.473 54 G HA2 0.102 4.062 3.960 -0.000 0.000 0.298 54 G HA3 0.102 4.062 3.960 -0.000 0.000 0.298 54 G C 0.148 175.042 174.900 -0.011 0.000 1.575 54 G CA -0.407 44.681 45.100 -0.020 0.000 0.846 54 G HN 0.274 nan 8.290 nan 0.000 0.585 55 E N 0.735 120.934 120.200 -0.001 0.000 2.347 55 E HA -0.006 4.344 4.350 -0.000 0.000 0.196 55 E C 2.498 179.104 176.600 0.011 0.000 1.008 55 E CA 0.170 56.574 56.400 0.007 0.000 0.852 55 E CB 0.149 29.854 29.700 0.009 0.000 0.783 55 E HN 0.541 nan 8.360 nan 0.000 0.505 56 L N 0.788 122.015 121.223 0.006 0.000 2.043 56 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 56 L C 0.505 177.392 176.870 0.028 0.000 1.075 56 L CA 1.084 55.931 54.840 0.013 0.000 0.752 56 L CB -0.357 41.703 42.059 0.002 0.000 0.891 56 L HN 0.085 nan 8.230 nan 0.000 0.432 57 D N 0.620 121.034 120.400 0.022 0.000 2.697 57 D HA -0.188 4.452 4.640 -0.000 0.000 0.238 57 D C -0.413 175.946 176.300 0.098 0.000 1.152 57 D CA 0.929 54.963 54.000 0.058 0.000 0.666 57 D CB -0.561 40.287 40.800 0.081 0.000 1.037 57 D HN 0.400 nan 8.370 nan 0.000 0.423 58 D N -0.951 119.499 120.400 0.083 0.000 2.692 58 D HA 0.289 4.929 4.640 -0.000 0.000 0.303 58 D C -0.989 175.357 176.300 0.077 0.000 1.278 58 D CA -0.706 53.369 54.000 0.125 0.000 0.852 58 D CB 0.939 41.776 40.800 0.061 0.000 1.375 58 D HN 0.011 nan 8.370 nan 0.000 0.453 59 L N 1.512 122.710 121.223 -0.041 0.000 2.477 59 L HA 0.475 4.815 4.340 -0.000 0.000 0.272 59 L C 0.987 177.650 176.870 -0.345 0.000 1.157 59 L CA 0.489 55.040 54.840 -0.482 0.000 0.889 59 L CB 0.616 42.342 42.059 -0.555 0.000 1.158 59 L HN 0.528 nan 8.230 nan 0.000 0.473 60 A N 5.389 127.949 122.820 -0.432 0.000 1.984 60 A HA 0.210 4.530 4.320 -0.000 0.000 0.214 60 A C -0.137 177.422 177.584 -0.042 0.000 1.173 60 A CA 1.217 53.138 52.037 -0.193 0.000 0.673 60 A CB -0.237 18.687 19.000 -0.127 0.000 0.830 60 A HN 0.844 nan 8.150 nan 0.000 0.453 61 Y N -5.018 115.175 120.300 -0.179 0.000 2.702 61 Y HA 0.664 5.213 4.550 -0.000 0.000 0.336 61 Y C -0.794 175.028 175.900 -0.130 0.000 1.203 61 Y CA -1.446 56.600 58.100 -0.090 0.000 1.072 61 Y CB 0.449 38.923 38.460 0.022 0.000 1.327 61 Y HN 0.287 nan 8.280 nan 0.000 0.456 62 A N 0.875 123.771 122.820 0.126 0.000 2.393 62 A HA 0.808 5.128 4.320 -0.000 0.000 0.306 62 A C -0.382 177.209 177.584 0.012 0.000 1.050 62 A CA -0.496 51.553 52.037 0.020 0.000 0.724 62 A CB 1.078 20.088 19.000 0.017 0.000 1.248 62 A HN 1.602 nan 8.150 nan 0.000 0.424 63 G N 1.344 109.902 108.800 -0.404 0.000 2.319 63 G HA2 0.546 4.506 3.960 -0.000 0.000 0.308 63 G HA3 0.546 4.506 3.960 -0.000 0.000 0.308 63 G C -0.605 174.186 174.900 -0.182 0.000 1.117 63 G CA -0.361 44.215 45.100 -0.872 0.000 0.903 63 G HN 0.643 nan 8.290 nan 0.000 0.436 64 L N 2.273 123.536 121.223 0.068 0.000 2.280 64 L HA 0.423 4.763 4.340 -0.000 0.000 0.287 64 L C 0.339 177.105 176.870 -0.173 0.000 1.023 64 L CA -0.630 54.241 54.840 0.051 0.000 0.819 64 L CB 1.884 44.013 42.059 0.117 0.000 1.212 64 L HN 0.550 nan 8.230 nan 0.000 0.420 65 E N 3.023 123.015 120.200 -0.347 0.000 2.266 65 E HA 0.552 4.902 4.350 -0.000 0.000 0.277 65 E C -0.974 175.385 176.600 -0.401 0.000 1.018 65 E CA -0.676 55.277 56.400 -0.745 0.000 0.840 65 E CB 1.887 31.251 29.700 -0.561 0.000 1.082 65 E HN 0.416 nan 8.360 nan 0.000 0.395 66 V N 0.808 120.504 119.914 -0.363 0.000 3.113 66 V HA 0.385 4.505 4.120 -0.000 0.000 0.316 66 V C 0.095 176.111 176.094 -0.129 0.000 1.125 66 V CA -0.704 61.476 62.300 -0.200 0.000 1.026 66 V CB 1.872 33.597 31.823 -0.162 0.000 1.080 66 V HN 0.674 nan 8.190 nan 0.000 0.444 67 D N 1.064 121.407 120.400 -0.095 0.000 2.347 67 D HA 0.167 4.807 4.640 -0.000 0.000 0.213 67 D C 0.043 176.336 176.300 -0.011 0.000 0.985 67 D CA 1.566 55.540 54.000 -0.045 0.000 0.879 67 D CB 0.160 40.929 40.800 -0.052 0.000 0.919 67 D HN 1.005 nan 8.370 nan 0.000 0.526 68 D N -2.812 117.534 120.400 -0.090 0.000 2.725 68 D HA 0.398 5.037 4.640 -0.000 0.000 0.292 68 D C 0.502 176.396 176.300 -0.677 0.000 1.288 68 D CA -0.574 53.295 54.000 -0.219 0.000 0.784 68 D CB 0.587 41.300 40.800 -0.146 0.000 1.308 68 D HN -0.189 nan 8.370 nan 0.000 0.429 69 A N 0.197 122.431 122.820 -0.978 0.000 1.902 69 A HA 0.136 4.456 4.320 -0.000 0.000 0.217 69 A C 2.209 179.508 177.584 -0.474 0.000 1.181 69 A CA 2.590 53.981 52.037 -1.075 0.000 0.623 69 A CB -1.412 17.237 19.000 -0.584 0.000 0.818 69 A HN 0.798 nan 8.150 nan 0.000 0.443 70 A N -0.156 122.484 122.820 -0.300 0.000 1.902 70 A HA 0.142 4.462 4.320 -0.000 0.000 0.217 70 A C 2.498 179.976 177.584 -0.176 0.000 1.181 70 A CA 2.113 54.040 52.037 -0.184 0.000 0.623 70 A CB -1.007 17.915 19.000 -0.130 0.000 0.818 70 A HN 1.094 nan 8.150 nan 0.000 0.443 71 A N -0.638 122.062 122.820 -0.200 0.000 1.933 71 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 71 A C 2.133 179.618 177.584 -0.165 0.000 1.175 71 A CA 1.722 53.660 52.037 -0.166 0.000 0.628 71 A CB -0.573 18.331 19.000 -0.160 0.000 0.814 71 A HN 0.610 nan 8.150 nan 0.000 0.444 72 L N -0.319 120.787 121.223 -0.196 0.000 2.056 72 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 72 L C 2.213 179.010 176.870 -0.122 0.000 1.078 72 L CA 2.010 56.770 54.840 -0.133 0.000 0.749 72 L CB -0.413 41.598 42.059 -0.079 0.000 0.901 72 L HN 0.328 nan 8.230 nan 0.000 0.433 73 E N -0.246 119.881 120.200 -0.121 0.000 2.150 73 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 73 E C 2.336 178.881 176.600 -0.093 0.000 0.985 73 E CA 0.884 57.233 56.400 -0.084 0.000 0.814 73 E CB -0.231 29.429 29.700 -0.066 0.000 0.752 73 E HN 0.535 nan 8.360 nan 0.000 0.466 74 R N -0.151 120.285 120.500 -0.106 0.000 2.092 74 R HA 0.000 4.340 4.340 -0.000 0.000 0.231 74 R C 2.274 178.499 176.300 -0.125 0.000 1.119 74 R CA 0.948 56.987 56.100 -0.101 0.000 0.970 74 R CB -0.125 30.115 30.300 -0.100 0.000 0.864 74 R HN 0.146 nan 8.270 nan 0.000 0.440 75 M N 0.044 119.553 119.600 -0.152 0.000 2.175 75 M HA -0.055 4.425 4.480 -0.000 0.000 0.264 75 M C 2.412 178.550 176.300 -0.269 0.000 1.063 75 M CA 1.358 56.544 55.300 -0.191 0.000 1.119 75 M CB -1.029 31.459 32.600 -0.187 0.000 1.377 75 M HN 0.138 nan 8.290 nan 0.000 0.415 76 A N 0.397 123.040 122.820 -0.295 0.000 1.908 76 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 76 A C 1.905 179.371 177.584 -0.196 0.000 1.181 76 A CA 2.001 53.773 52.037 -0.441 0.000 0.627 76 A CB -0.723 18.149 19.000 -0.213 0.000 0.818 76 A HN 0.394 nan 8.150 nan 0.000 0.445 77 D N -0.180 120.161 120.400 -0.098 0.000 2.097 77 D HA -0.119 4.521 4.640 -0.000 0.000 0.195 77 D C 1.962 178.233 176.300 -0.048 0.000 0.989 77 D CA 1.430 55.407 54.000 -0.037 0.000 0.827 77 D CB -0.281 40.495 40.800 -0.040 0.000 0.966 77 D HN 0.507 nan 8.370 nan 0.000 0.456 78 K N 0.258 120.602 120.400 -0.094 0.000 2.057 78 K HA -0.065 4.255 4.320 -0.000 0.000 0.207 78 K C 2.341 178.893 176.600 -0.081 0.000 1.049 78 K CA 0.609 56.840 56.287 -0.093 0.000 0.931 78 K CB -0.163 32.261 32.500 -0.127 0.000 0.714 78 K HN 0.155 nan 8.250 nan 0.000 0.440 79 L N 0.674 121.826 121.223 -0.118 0.000 2.046 79 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 79 L C 2.582 179.516 176.870 0.107 0.000 1.077 79 L CA 1.308 56.120 54.840 -0.046 0.000 0.747 79 L CB -0.439 41.498 42.059 -0.202 0.000 0.896 79 L HN 0.183 nan 8.230 nan 0.000 0.432 80 R N -0.079 120.515 120.500 0.157 0.000 2.073 80 R HA -0.195 4.145 4.340 -0.000 0.000 0.234 80 R C 2.282 178.629 176.300 0.078 0.000 1.134 80 R CA 1.558 57.762 56.100 0.173 0.000 0.952 80 R CB -0.422 29.977 30.300 0.165 0.000 0.850 80 R HN 0.494 nan 8.270 nan 0.000 0.433 81 Q N -0.138 119.685 119.800 0.038 0.000 2.170 81 Q HA -0.077 4.263 4.340 -0.000 0.000 0.203 81 Q C 1.836 177.843 176.000 0.011 0.000 0.976 81 Q CA 1.447 57.259 55.803 0.015 0.000 0.858 81 Q CB 0.020 28.755 28.738 -0.006 0.000 0.907 81 Q HN 0.355 nan 8.270 nan 0.000 0.433 82 A N -0.143 122.685 122.820 0.013 0.000 2.218 82 A HA 0.307 4.627 4.320 -0.000 0.000 0.209 82 A C 1.485 179.091 177.584 0.035 0.000 1.168 82 A CA 0.679 52.723 52.037 0.012 0.000 0.804 82 A CB -0.142 18.853 19.000 -0.009 0.000 0.834 82 A HN 0.426 nan 8.150 nan 0.000 0.482 83 G N -1.125 107.706 108.800 0.051 0.000 2.147 83 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.244 83 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.244 83 G C 0.056 174.998 174.900 0.070 0.000 1.005 83 G CA 0.209 45.340 45.100 0.051 0.000 0.713 83 G HN 0.793 nan 8.290 nan 0.000 0.515 84 V N 0.990 120.972 119.914 0.115 0.000 2.406 84 V HA 0.692 4.812 4.120 -0.000 0.000 0.272 84 V C 1.027 177.248 176.094 0.211 0.000 1.043 84 V CA -0.310 62.078 62.300 0.147 0.000 0.915 84 V CB 1.198 33.136 31.823 0.191 0.000 0.988 84 V HN 1.061 nan 8.190 nan 0.000 0.466 85 A N 6.321 129.219 122.820 0.130 0.000 2.462 85 A HA 0.727 5.047 4.320 -0.000 0.000 0.243 85 A C -0.493 177.217 177.584 0.211 0.000 1.076 85 A CA 0.084 52.174 52.037 0.088 0.000 0.773 85 A CB -0.068 18.937 19.000 0.008 0.000 1.010 85 A HN 1.136 nan 8.150 nan 0.000 0.493 86 F N -0.564 119.394 119.950 0.014 0.000 2.693 86 F HA 0.757 5.284 4.527 -0.000 0.000 0.309 86 F C -0.373 175.437 175.800 0.017 0.000 1.129 86 F CA -0.339 57.674 58.000 0.021 0.000 0.948 86 F CB 1.371 40.389 39.000 0.031 0.000 1.315 86 F HN 0.659 nan 8.300 nan 0.000 0.447 87 T N -0.676 113.967 114.554 0.148 0.000 2.893 87 T HA 0.582 4.932 4.350 -0.000 0.000 0.293 87 T C -0.871 173.945 174.700 0.194 0.000 1.027 87 T CA -1.053 61.075 62.100 0.046 0.000 0.988 87 T CB 1.843 70.717 68.868 0.010 0.000 1.043 87 T HN 0.914 nan 8.240 nan 0.000 0.461 88 R N 1.160 121.755 120.500 0.158 0.000 2.389 88 R HA 0.489 4.829 4.340 -0.000 0.000 0.295 88 R C 1.065 177.426 176.300 0.103 0.000 1.075 88 R CA -0.333 55.868 56.100 0.168 0.000 1.005 88 R CB 0.538 30.927 30.300 0.147 0.000 0.987 88 R HN 0.918 nan 8.270 nan 0.000 0.452 89 G N 2.574 111.434 108.800 0.101 0.000 2.380 89 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.242 89 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.242 89 G C -0.194 174.733 174.900 0.046 0.000 1.298 89 G CA -0.587 44.550 45.100 0.061 0.000 0.878 89 G HN 0.701 nan 8.290 nan 0.000 0.542 90 D N 0.776 121.190 120.400 0.023 0.000 2.433 90 D HA 0.105 4.745 4.640 -0.000 0.000 0.255 90 D C 1.272 177.577 176.300 0.009 0.000 1.226 90 D CA -0.682 53.328 54.000 0.016 0.000 1.015 90 D CB 0.621 41.424 40.800 0.005 0.000 1.091 90 D HN 0.347 nan 8.370 nan 0.000 0.527 91 E N 0.009 120.213 120.200 0.006 0.000 2.097 91 E HA -0.216 4.134 4.350 -0.000 0.000 0.196 91 E C 1.937 178.529 176.600 -0.012 0.000 1.000 91 E CA 2.144 58.544 56.400 0.001 0.000 0.804 91 E CB -0.742 28.959 29.700 0.002 0.000 0.740 91 E HN 0.526 nan 8.360 nan 0.000 0.454 92 A N 0.211 123.020 122.820 -0.018 0.000 1.902 92 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 92 A C 2.204 179.762 177.584 -0.044 0.000 1.181 92 A CA 1.568 53.587 52.037 -0.031 0.000 0.623 92 A CB -0.788 18.193 19.000 -0.032 0.000 0.818 92 A HN 0.385 nan 8.150 nan 0.000 0.443 93 L N -0.646 120.553 121.223 -0.039 0.000 2.056 93 L HA -0.073 4.267 4.340 -0.000 0.000 0.207 93 L C 2.506 179.348 176.870 -0.048 0.000 1.078 93 L CA 1.927 56.735 54.840 -0.054 0.000 0.749 93 L CB -0.507 41.528 42.059 -0.041 0.000 0.901 93 L HN 0.432 nan 8.230 nan 0.000 0.433 94 M N -1.334 118.253 119.600 -0.022 0.000 2.108 94 M HA -0.270 4.210 4.480 -0.000 0.000 0.261 94 M C 2.239 178.522 176.300 -0.028 0.000 1.066 94 M CA 1.868 57.160 55.300 -0.015 0.000 1.107 94 M CB -0.384 32.215 32.600 -0.002 0.000 1.356 94 M HN 0.365 nan 8.290 nan 0.000 0.406 95 Q N -0.455 119.325 119.800 -0.034 0.000 2.123 95 Q HA -0.225 4.115 4.340 -0.000 0.000 0.199 95 Q C 2.052 178.013 176.000 -0.065 0.000 0.966 95 Q CA 1.288 57.067 55.803 -0.039 0.000 0.845 95 Q CB -0.174 28.543 28.738 -0.036 0.000 0.907 95 Q HN 0.429 nan 8.270 nan 0.000 0.439 96 Q N 0.849 120.594 119.800 -0.091 0.000 2.050 96 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 96 Q C 1.760 177.647 176.000 -0.189 0.000 0.980 96 Q CA 1.463 57.175 55.803 -0.152 0.000 0.840 96 Q CB 0.158 28.800 28.738 -0.161 0.000 0.898 96 Q HN 0.074 nan 8.270 nan 0.000 0.424 97 R N 0.595 121.025 120.500 -0.117 0.000 2.240 97 R HA 0.077 4.417 4.340 -0.000 0.000 0.203 97 R C 0.040 176.421 176.300 0.134 0.000 1.011 97 R CA 0.645 56.729 56.100 -0.027 0.000 1.007 97 R CB -0.023 30.233 30.300 -0.073 0.000 0.911 97 R HN 0.331 nan 8.270 nan 0.000 0.468 98 K N 0.233 120.661 120.400 0.047 0.000 3.239 98 K HA -0.119 4.201 4.320 -0.000 0.000 0.270 98 K C -0.342 176.270 176.600 0.021 0.000 1.049 98 K CA 0.704 57.027 56.287 0.061 0.000 0.769 98 K CB -2.051 30.539 32.500 0.150 0.000 1.305 98 K HN 0.203 nan 8.250 nan 0.000 0.469 99 V N -3.738 116.168 119.914 -0.013 0.000 3.102 99 V HA 0.487 4.607 4.120 -0.000 0.000 0.312 99 V C 1.095 177.129 176.094 -0.099 0.000 1.135 99 V CA -1.259 61.021 62.300 -0.033 0.000 1.022 99 V CB 2.016 33.851 31.823 0.019 0.000 1.056 99 V HN 0.206 nan 8.190 nan 0.000 0.436 100 M N 1.392 120.829 119.600 -0.272 0.000 2.514 100 M HA 0.465 4.945 4.480 -0.000 0.000 0.258 100 M C 0.830 176.959 176.300 -0.284 0.000 1.119 100 M CA 1.334 56.412 55.300 -0.370 0.000 1.111 100 M CB 0.463 32.664 32.600 -0.665 0.000 1.390 100 M HN 1.049 nan 8.290 nan 0.000 0.475 101 G N 1.046 109.718 108.800 -0.214 0.000 2.596 101 G HA2 0.556 4.516 3.960 -0.000 0.000 0.296 101 G HA3 0.556 4.516 3.960 -0.000 0.000 0.296 101 G C -1.907 173.107 174.900 0.190 0.000 1.513 101 G CA -0.886 44.270 45.100 0.093 0.000 0.851 101 G HN 0.241 nan 8.290 nan 0.000 0.548 102 L N -1.149 120.187 121.223 0.188 0.000 2.582 102 L HA 0.895 5.235 4.340 -0.000 0.000 0.257 102 L C -1.623 175.347 176.870 0.168 0.000 0.974 102 L CA -1.365 53.599 54.840 0.207 0.000 0.851 102 L CB 1.964 44.151 42.059 0.214 0.000 1.424 102 L HN 0.460 nan 8.230 nan 0.000 0.412 103 L N 1.481 122.793 121.223 0.149 0.000 2.341 103 L HA 0.637 4.977 4.340 -0.000 0.000 0.278 103 L C -0.917 176.044 176.870 0.150 0.000 1.005 103 L CA -0.560 54.366 54.840 0.144 0.000 0.818 103 L CB 1.975 44.027 42.059 -0.012 0.000 1.259 103 L HN 0.678 nan 8.230 nan 0.000 0.418 104 C N 4.994 124.404 119.300 0.183 0.000 2.303 104 C HA 0.783 5.243 4.460 -0.000 0.000 0.326 104 C C 0.254 175.348 174.990 0.174 0.000 1.285 104 C CA -0.623 58.481 59.018 0.144 0.000 1.675 104 C CB 0.281 28.080 27.740 0.097 0.000 2.289 104 C HN 0.727 nan 8.230 nan 0.000 0.512 105 L N 1.989 123.299 121.223 0.145 0.000 2.669 105 L HA 0.760 5.100 4.340 -0.000 0.000 0.255 105 L C -1.355 175.569 176.870 0.091 0.000 1.123 105 L CA -0.776 54.148 54.840 0.141 0.000 0.941 105 L CB 1.414 43.581 42.059 0.180 0.000 1.552 105 L HN 0.498 nan 8.230 nan 0.000 0.394 106 Q N 0.284 120.110 119.800 0.043 0.000 2.423 106 Q HA 0.361 4.701 4.340 -0.000 0.000 0.278 106 Q C -1.705 174.183 176.000 -0.186 0.000 1.097 106 Q CA -0.936 54.851 55.803 -0.026 0.000 0.809 106 Q CB 2.589 31.301 28.738 -0.042 0.000 1.391 106 Q HN 0.773 nan 8.270 nan 0.000 0.428 107 D N 0.502 120.738 120.400 -0.273 0.000 2.398 107 D HA 0.102 4.742 4.640 -0.000 0.000 0.247 107 D C -1.894 173.979 176.300 -0.713 0.000 1.227 107 D CA -1.746 51.789 54.000 -0.775 0.000 0.980 107 D CB 0.229 40.749 40.800 -0.467 0.000 1.106 107 D HN 0.132 nan 8.370 nan 0.000 0.493 108 P HA -0.038 nan 4.420 nan 0.000 0.222 108 P C 0.000 176.697 177.300 -1.006 0.000 1.142 108 P CA 1.110 63.619 63.100 -0.984 0.000 0.788 108 P CB -0.115 30.858 31.700 -1.211 0.000 0.767 109 F N -2.676 117.177 119.950 -0.161 0.000 2.791 109 F HA 0.468 4.995 4.527 -0.000 0.000 0.308 109 F C 1.522 177.289 175.800 -0.056 0.000 1.138 109 F CA -0.030 57.922 58.000 -0.081 0.000 1.294 109 F CB 0.118 39.089 39.000 -0.049 0.000 0.975 109 F HN -0.088 nan 8.300 nan 0.000 0.512 110 G N 0.884 109.686 108.800 0.004 0.000 2.175 110 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.244 110 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.244 110 G C -0.171 174.748 174.900 0.032 0.000 0.982 110 G CA -0.241 44.869 45.100 0.017 0.000 0.641 110 G HN 0.265 nan 8.290 nan 0.000 0.527 111 L N 2.518 123.770 121.223 0.049 0.000 2.315 111 L HA 0.639 4.979 4.340 -0.000 0.000 0.283 111 L C -2.014 174.893 176.870 0.062 0.000 1.089 111 L CA -2.378 52.499 54.840 0.061 0.000 0.833 111 L CB 0.441 42.564 42.059 0.106 0.000 1.170 111 L HN -0.094 nan 8.230 nan 0.000 0.442 112 P HA 0.206 nan 4.420 nan 0.000 0.271 112 P C -1.106 176.280 177.300 0.143 0.000 1.220 112 P CA 0.221 63.381 63.100 0.100 0.000 0.768 112 P CB 0.575 32.346 31.700 0.118 0.000 0.848 113 L N 3.279 124.588 121.223 0.144 0.000 2.362 113 L HA 0.497 4.837 4.340 -0.000 0.000 0.271 113 L C 0.370 177.333 176.870 0.155 0.000 1.002 113 L CA -0.581 54.363 54.840 0.173 0.000 0.818 113 L CB 2.095 44.275 42.059 0.202 0.000 1.298 113 L HN 0.257 nan 8.230 nan 0.000 0.420 114 E N 3.670 123.966 120.200 0.159 0.000 2.220 114 E HA 0.460 4.810 4.350 -0.000 0.000 0.256 114 E C -1.141 175.578 176.600 0.199 0.000 0.881 114 E CA -0.386 56.115 56.400 0.169 0.000 0.766 114 E CB 2.511 32.331 29.700 0.201 0.000 1.187 114 E HN 0.415 nan 8.360 nan 0.000 0.419 115 I N 4.364 125.033 120.570 0.166 0.000 2.325 115 I HA 0.286 4.456 4.170 -0.000 0.000 0.291 115 I C -0.483 175.759 176.117 0.209 0.000 1.019 115 I CA -0.644 60.729 61.300 0.121 0.000 1.302 115 I CB 0.022 38.030 38.000 0.012 0.000 1.401 115 I HN 0.517 nan 8.210 nan 0.000 0.485 116 Y N 6.384 126.727 120.300 0.071 0.000 2.677 116 Y HA 0.768 5.318 4.550 -0.000 0.000 0.334 116 Y C -1.291 174.720 175.900 0.184 0.000 1.154 116 Y CA -1.613 56.565 58.100 0.130 0.000 1.070 116 Y CB 1.179 39.724 38.460 0.141 0.000 1.294 116 Y HN 0.509 nan 8.280 nan 0.000 0.475 117 Y N -1.328 119.033 120.300 0.102 0.000 2.625 117 Y HA 0.689 5.239 4.550 -0.000 0.000 0.338 117 Y C 0.153 176.165 175.900 0.188 0.000 1.123 117 Y CA -1.626 56.475 58.100 0.002 0.000 1.046 117 Y CB 1.680 40.118 38.460 -0.036 0.000 1.299 117 Y HN 1.450 nan 8.280 nan 0.000 0.464 118 G N 2.357 111.154 108.800 -0.004 0.000 2.353 118 G HA2 -0.173 3.786 3.960 -0.000 0.000 0.294 118 G HA3 -0.173 3.786 3.960 -0.000 0.000 0.294 118 G C -2.716 172.189 174.900 0.008 0.000 1.077 118 G CA -0.365 44.685 45.100 -0.084 0.000 1.098 118 G HN 0.662 nan 8.290 nan 0.000 0.511 119 P HA 0.507 nan 4.420 nan 0.000 0.274 119 P C 0.298 177.635 177.300 0.062 0.000 1.231 119 P CA 0.303 63.472 63.100 0.115 0.000 0.790 119 P CB 1.078 32.891 31.700 0.189 0.000 0.951 120 A N 2.453 125.296 122.820 0.040 0.000 2.401 120 A HA 0.288 4.608 4.320 -0.000 0.000 0.259 120 A C 0.199 177.811 177.584 0.046 0.000 1.103 120 A CA -0.208 51.864 52.037 0.058 0.000 0.789 120 A CB -0.152 18.891 19.000 0.072 0.000 1.035 120 A HN 0.550 nan 8.150 nan 0.000 0.491 121 E N 0.845 121.090 120.200 0.075 0.000 2.227 121 E HA 0.554 4.904 4.350 -0.000 0.000 0.268 121 E C -0.798 175.850 176.600 0.081 0.000 0.907 121 E CA -0.562 55.858 56.400 0.033 0.000 0.786 121 E CB 2.068 31.822 29.700 0.091 0.000 1.191 121 E HN 0.647 nan 8.360 nan 0.000 0.411 122 I N -0.400 120.149 120.570 -0.036 0.000 2.925 122 I HA 0.284 4.453 4.170 -0.000 0.000 0.296 122 I C -0.230 175.841 176.117 -0.078 0.000 1.413 122 I CA -0.502 60.805 61.300 0.012 0.000 0.932 122 I CB -0.001 37.937 38.000 -0.102 0.000 1.873 122 I HN 0.450 nan 8.210 nan 0.000 0.619 123 F N 2.348 122.357 119.950 0.098 0.000 2.408 123 F HA -0.159 4.368 4.527 -0.000 0.000 0.300 123 F C 2.679 178.528 175.800 0.081 0.000 1.090 123 F CA 1.384 59.434 58.000 0.083 0.000 1.427 123 F CB -0.227 38.833 39.000 0.100 0.000 1.070 123 F HN 0.622 nan 8.300 nan 0.000 0.549 124 H N -0.572 118.621 119.070 0.206 0.000 2.555 124 H HA 0.119 4.675 4.556 -0.000 0.000 0.269 124 H C -0.183 175.203 175.328 0.096 0.000 0.988 124 H CA 0.724 56.852 56.048 0.133 0.000 1.178 124 H CB -0.472 29.351 29.762 0.101 0.000 1.373 124 H HN 0.322 nan 8.280 nan 0.000 0.588 125 E N 3.077 123.066 120.200 -0.352 0.000 3.167 125 E HA 0.237 4.587 4.350 -0.000 0.000 0.212 125 E C -2.561 173.988 176.600 -0.086 0.000 1.143 125 E CA -2.121 54.143 56.400 -0.226 0.000 1.002 125 E CB 1.438 30.943 29.700 -0.324 0.000 1.315 125 E HN 0.375 nan 8.360 nan 0.000 0.422 126 P HA -0.119 nan 4.420 nan 0.000 0.265 126 P C -0.106 177.240 177.300 0.078 0.000 1.187 126 P CA -0.080 63.057 63.100 0.061 0.000 0.766 126 P CB 0.442 32.196 31.700 0.090 0.000 0.820 127 F N 4.323 124.262 119.950 -0.018 0.000 2.608 127 F HA 0.170 4.697 4.527 -0.000 0.000 0.380 127 F C -0.290 175.533 175.800 0.038 0.000 1.083 127 F CA 0.025 58.032 58.000 0.012 0.000 1.266 127 F CB 0.091 39.110 39.000 0.031 0.000 1.076 127 F HN 0.167 nan 8.300 nan 0.000 0.574 128 L N 9.659 130.408 121.223 -0.789 0.000 2.446 128 L HA 0.553 4.893 4.340 -0.000 0.000 0.268 128 L C -2.560 173.811 176.870 -0.833 0.000 0.975 128 L CA -2.200 52.249 54.840 -0.650 0.000 0.848 128 L CB 1.305 43.201 42.059 -0.271 0.000 1.225 128 L HN 0.411 nan 8.230 nan 0.000 0.410 129 P HA 0.177 nan 4.420 nan 0.000 0.272 129 P C -0.232 176.984 177.300 -0.140 0.000 1.223 129 P CA -0.094 62.791 63.100 -0.359 0.000 0.784 129 P CB 0.988 32.651 31.700 -0.060 0.000 0.923 130 S N -0.225 115.465 115.700 -0.017 0.000 2.558 130 S HA 0.315 4.785 4.470 -0.000 0.000 0.217 130 S C 0.807 175.397 174.600 -0.017 0.000 0.975 130 S CA 0.205 58.399 58.200 -0.010 0.000 0.912 130 S CB -0.009 63.207 63.200 0.028 0.000 0.776 130 S HN 0.768 nan 8.310 nan 0.000 0.526 131 A N 1.560 124.382 122.820 0.003 0.000 2.566 131 A HA 0.699 5.019 4.320 -0.000 0.000 0.292 131 A C -3.183 174.392 177.584 -0.016 0.000 1.112 131 A CA -1.955 50.071 52.037 -0.018 0.000 0.707 131 A CB 0.457 19.451 19.000 -0.011 0.000 1.302 131 A HN -0.058 nan 8.150 nan 0.000 0.409 132 P HA 0.289 nan 4.420 nan 0.000 0.263 132 P C -0.936 176.352 177.300 -0.021 0.000 1.276 132 P CA 0.472 63.514 63.100 -0.097 0.000 0.986 132 P CB 0.423 31.971 31.700 -0.254 0.000 1.105 133 V N 3.136 123.064 119.914 0.024 0.000 2.711 133 V HA 0.178 4.298 4.120 -0.000 0.000 0.304 133 V C 1.311 177.414 176.094 0.015 0.000 1.097 133 V CA -0.102 62.221 62.300 0.037 0.000 0.906 133 V CB 2.009 33.848 31.823 0.027 0.000 1.015 133 V HN 0.464 nan 8.190 nan 0.000 0.427 134 S N 4.576 120.283 115.700 0.012 0.000 2.419 134 S HA 0.360 4.830 4.470 -0.000 0.000 0.233 134 S C 0.869 175.497 174.600 0.047 0.000 1.016 134 S CA 0.860 59.080 58.200 0.034 0.000 0.974 134 S CB -0.149 63.077 63.200 0.043 0.000 0.786 134 S HN 2.335 nan 8.310 nan 0.000 0.492 135 G N -0.617 108.143 108.800 -0.066 0.000 2.352 135 G HA2 0.388 4.348 3.960 -0.000 0.000 0.302 135 G HA3 0.388 4.348 3.960 -0.000 0.000 0.302 135 G C -1.439 173.235 174.900 -0.376 0.000 1.370 135 G CA -1.127 43.936 45.100 -0.061 0.000 0.918 135 G HN 0.179 nan 8.290 nan 0.000 0.610 136 F N -0.591 119.343 119.950 -0.027 0.000 2.507 136 F HA 0.631 5.158 4.527 -0.000 0.000 0.327 136 F C 0.647 176.407 175.800 -0.066 0.000 1.068 136 F CA -0.957 56.996 58.000 -0.079 0.000 0.965 136 F CB 2.464 41.374 39.000 -0.150 0.000 1.192 136 F HN 0.262 nan 8.300 nan 0.000 0.476 137 V N 2.152 122.140 119.914 0.123 0.000 2.353 137 V HA 0.292 4.412 4.120 -0.000 0.000 0.264 137 V C 0.276 176.397 176.094 0.045 0.000 1.049 137 V CA 0.141 62.475 62.300 0.058 0.000 0.896 137 V CB 0.180 32.017 31.823 0.024 0.000 1.025 137 V HN 1.069 nan 8.190 nan 0.000 0.475 138 T N 1.792 116.362 114.554 0.027 0.000 2.614 138 T HA 0.658 5.008 4.350 -0.000 0.000 0.163 138 T C 1.189 175.892 174.700 0.006 0.000 0.806 138 T CA 0.688 62.791 62.100 0.006 0.000 1.020 138 T CB -0.032 68.823 68.868 -0.021 0.000 2.539 138 T HN 1.311 nan 8.240 nan 0.000 0.380 139 G N 1.892 110.696 108.800 0.007 0.000 2.614 139 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.303 139 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.303 139 G C 0.375 175.280 174.900 0.008 0.000 1.270 139 G CA 0.839 45.949 45.100 0.017 0.000 0.988 139 G HN 0.664 nan 8.290 nan 0.000 0.551 140 D N 0.851 121.254 120.400 0.004 0.000 2.309 140 D HA -0.007 4.633 4.640 -0.000 0.000 0.212 140 D C 2.472 178.761 176.300 -0.018 0.000 0.968 140 D CA 1.298 55.293 54.000 -0.009 0.000 0.882 140 D CB -0.072 40.721 40.800 -0.012 0.000 0.918 140 D HN 0.612 nan 8.370 nan 0.000 0.503 141 Q N -0.134 119.658 119.800 -0.013 0.000 2.403 141 Q HA 0.282 4.622 4.340 -0.000 0.000 0.203 141 Q C 1.000 177.000 176.000 -0.001 0.000 0.932 141 Q CA 0.227 56.021 55.803 -0.015 0.000 0.945 141 Q CB 0.634 29.361 28.738 -0.018 0.000 1.045 141 Q HN 0.195 nan 8.270 nan 0.000 0.511 142 G N 1.352 110.153 108.800 0.002 0.000 2.750 142 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.228 142 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.228 142 G C 0.216 175.125 174.900 0.015 0.000 1.367 142 G CA -0.170 44.938 45.100 0.014 0.000 0.871 142 G HN 0.251 nan 8.290 nan 0.000 0.560 143 I N 1.212 121.797 120.570 0.025 0.000 2.546 143 I HA 0.438 4.608 4.170 -0.000 0.000 0.255 143 I C 1.722 177.856 176.117 0.028 0.000 1.163 143 I CA 3.020 64.326 61.300 0.010 0.000 1.457 143 I CB -0.483 37.526 38.000 0.015 0.000 1.092 143 I HN 2.022 nan 8.210 nan 0.000 0.434 144 G N -1.007 107.832 108.800 0.065 0.000 2.491 144 G HA2 0.157 4.117 3.960 -0.000 0.000 0.183 144 G HA3 0.157 4.117 3.960 -0.000 0.000 0.183 144 G C -1.045 173.933 174.900 0.131 0.000 1.221 144 G CA -0.130 45.004 45.100 0.056 0.000 0.996 144 G HN 0.572 nan 8.290 nan 0.000 0.474 145 H N -1.030 118.113 119.070 0.123 0.000 2.941 145 H HA 0.824 5.380 4.556 -0.000 0.000 0.344 145 H C -1.414 174.070 175.328 0.260 0.000 1.235 145 H CA -0.728 55.375 56.048 0.091 0.000 1.149 145 H CB 2.203 31.937 29.762 -0.047 0.000 1.885 145 H HN 1.260 nan 8.280 nan 0.000 0.558 146 F N -0.920 119.214 119.950 0.307 0.000 2.631 146 F HA 0.564 5.091 4.527 -0.000 0.000 0.308 146 F C -2.054 173.786 175.800 0.067 0.000 1.097 146 F CA -1.197 56.903 58.000 0.168 0.000 0.952 146 F CB 1.210 40.303 39.000 0.154 0.000 1.307 146 F HN 0.276 nan 8.300 nan 0.000 0.450 147 V N 3.058 123.050 119.914 0.130 0.000 2.364 147 V HA 0.480 4.600 4.120 -0.000 0.000 0.272 147 V C -0.154 176.047 176.094 0.179 0.000 1.036 147 V CA -0.460 61.850 62.300 0.016 0.000 0.880 147 V CB 0.900 32.743 31.823 0.034 0.000 0.991 147 V HN 0.754 nan 8.190 nan 0.000 0.460 148 R N 4.516 125.040 120.500 0.039 0.000 2.234 148 R HA 0.382 4.722 4.340 -0.000 0.000 0.324 148 R C -0.679 175.598 176.300 -0.038 0.000 1.054 148 R CA -0.096 56.062 56.100 0.098 0.000 0.912 148 R CB 0.142 30.448 30.300 0.009 0.000 1.030 148 R HN 0.709 nan 8.270 nan 0.000 0.455 149 C N 5.619 124.938 119.300 0.032 0.000 2.514 149 C HA 0.579 5.039 4.460 -0.000 0.000 0.392 149 C C 0.038 174.952 174.990 -0.126 0.000 1.294 149 C CA -0.615 58.379 59.018 -0.040 0.000 1.957 149 C CB -0.278 27.510 27.740 0.081 0.000 2.541 149 C HN 0.654 nan 8.230 nan 0.000 0.569 150 V N 2.025 121.786 119.914 -0.256 0.000 2.925 150 V HA 0.573 4.693 4.120 -0.000 0.000 0.311 150 V C -2.678 173.113 176.094 -0.505 0.000 1.104 150 V CA -1.710 60.301 62.300 -0.482 0.000 0.954 150 V CB 1.801 33.364 31.823 -0.433 0.000 1.022 150 V HN 0.534 nan 8.190 nan 0.000 0.427 151 P HA 0.196 nan 4.420 nan 0.000 0.235 151 P C -0.286 176.828 177.300 -0.310 0.000 1.177 151 P CA 0.990 63.831 63.100 -0.431 0.000 0.785 151 P CB 0.264 31.726 31.700 -0.396 0.000 0.885 152 D N -1.586 118.590 120.400 -0.374 0.000 2.323 152 D HA 0.100 4.740 4.640 -0.000 0.000 0.242 152 D C 0.583 176.846 176.300 -0.061 0.000 1.347 152 D CA -0.102 53.839 54.000 -0.097 0.000 0.988 152 D CB 0.625 41.492 40.800 0.112 0.000 1.314 152 D HN -0.293 nan 8.370 nan 0.000 0.564 153 T N 1.228 115.704 114.554 -0.130 0.000 2.788 153 T HA -0.086 4.264 4.350 -0.000 0.000 0.268 153 T C 1.883 176.490 174.700 -0.155 0.000 1.044 153 T CA 1.586 63.569 62.100 -0.195 0.000 1.139 153 T CB 0.115 68.802 68.868 -0.302 0.000 0.867 153 T HN 0.513 nan 8.240 nan 0.000 0.454 154 A N 1.693 124.458 122.820 -0.091 0.000 1.883 154 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 154 A C 2.229 179.828 177.584 0.025 0.000 1.186 154 A CA 2.060 54.071 52.037 -0.043 0.000 0.624 154 A CB -0.564 18.431 19.000 -0.009 0.000 0.822 154 A HN 0.491 nan 8.150 nan 0.000 0.444 155 K N -0.443 120.007 120.400 0.082 0.000 2.057 155 K HA -0.064 4.256 4.320 -0.000 0.000 0.207 155 K C 2.146 178.845 176.600 0.164 0.000 1.049 155 K CA 1.224 57.583 56.287 0.121 0.000 0.931 155 K CB -0.332 32.275 32.500 0.178 0.000 0.714 155 K HN 0.359 nan 8.250 nan 0.000 0.440 156 A N 1.149 124.123 122.820 0.256 0.000 1.902 156 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 156 A C 2.133 179.896 177.584 0.297 0.000 1.181 156 A CA 1.393 53.634 52.037 0.339 0.000 0.623 156 A CB -0.414 18.781 19.000 0.324 0.000 0.818 156 A HN 0.290 nan 8.150 nan 0.000 0.443 157 M N -0.326 119.342 119.600 0.113 0.000 2.108 157 M HA -0.168 4.311 4.480 -0.000 0.000 0.261 157 M C 2.512 178.878 176.300 0.111 0.000 1.066 157 M CA 1.687 57.028 55.300 0.068 0.000 1.107 157 M CB -1.421 31.151 32.600 -0.046 0.000 1.356 157 M HN 0.505 nan 8.290 nan 0.000 0.406 158 A N -0.549 122.330 122.820 0.098 0.000 1.902 158 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 158 A C 2.114 179.748 177.584 0.084 0.000 1.181 158 A CA 1.471 53.553 52.037 0.075 0.000 0.623 158 A CB -1.047 17.990 19.000 0.061 0.000 0.818 158 A HN 0.465 nan 8.150 nan 0.000 0.443 159 F N -0.906 119.023 119.950 -0.035 0.000 2.084 159 F HA -0.161 4.366 4.527 -0.000 0.000 0.296 159 F C 2.153 177.869 175.800 -0.139 0.000 1.111 159 F CA 1.834 59.758 58.000 -0.126 0.000 1.224 159 F CB -0.383 38.478 39.000 -0.232 0.000 0.991 159 F HN 0.265 nan 8.300 nan 0.000 0.471 160 Y N 0.764 121.100 120.300 0.059 0.000 2.293 160 Y HA -0.197 4.353 4.550 -0.000 0.000 0.291 160 Y C 2.859 178.755 175.900 -0.005 0.000 1.137 160 Y CA 1.971 60.035 58.100 -0.059 0.000 1.202 160 Y CB -0.996 37.388 38.460 -0.127 0.000 0.990 160 Y HN 0.277 nan 8.280 nan 0.000 0.537 161 T N -2.963 111.658 114.554 0.113 0.000 2.837 161 T HA -0.061 4.289 4.350 -0.000 0.000 0.248 161 T C 1.611 176.300 174.700 -0.019 0.000 1.033 161 T CA 1.162 63.302 62.100 0.066 0.000 1.150 161 T CB -0.399 68.500 68.868 0.051 0.000 0.865 161 T HN 0.298 nan 8.240 nan 0.000 0.425 162 E N 0.784 120.956 120.200 -0.046 0.000 2.107 162 E HA -0.006 4.344 4.350 -0.000 0.000 0.191 162 E C 2.329 178.849 176.600 -0.134 0.000 0.982 162 E CA 0.958 57.316 56.400 -0.071 0.000 0.809 162 E CB -0.087 29.587 29.700 -0.044 0.000 0.756 162 E HN 0.363 nan 8.360 nan 0.000 0.459 163 V N 0.777 120.542 119.914 -0.248 0.000 2.436 163 V HA -0.089 4.031 4.120 -0.000 0.000 0.240 163 V C 2.039 177.930 176.094 -0.338 0.000 1.040 163 V CA 0.958 63.051 62.300 -0.346 0.000 1.052 163 V CB -0.153 31.311 31.823 -0.599 0.000 0.707 163 V HN 0.202 nan 8.190 nan 0.000 0.469 164 L N 0.395 121.396 121.223 -0.371 0.000 2.509 164 L HA 0.319 4.659 4.340 -0.000 0.000 0.222 164 L C 1.743 178.553 176.870 -0.101 0.000 1.123 164 L CA 0.970 55.700 54.840 -0.183 0.000 0.856 164 L CB -0.292 41.756 42.059 -0.018 0.000 0.985 164 L HN 0.619 nan 8.230 nan 0.000 0.456 165 G N -0.114 108.641 108.800 -0.074 0.000 2.141 165 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.242 165 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.242 165 G C 0.179 174.996 174.900 -0.138 0.000 0.982 165 G CA -0.390 44.641 45.100 -0.115 0.000 0.662 165 G HN 0.157 nan 8.290 nan 0.000 0.527 166 F N -0.435 119.450 119.950 -0.108 0.000 2.485 166 F HA 0.508 5.034 4.527 -0.000 0.000 0.327 166 F C 1.023 176.698 175.800 -0.208 0.000 1.203 166 F CA -0.026 57.888 58.000 -0.144 0.000 1.295 166 F CB 1.091 40.046 39.000 -0.076 0.000 1.191 166 F HN 0.006 nan 8.300 nan 0.000 0.588 167 V N 2.896 122.685 119.914 -0.208 0.000 2.709 167 V HA 0.246 4.366 4.120 -0.000 0.000 0.308 167 V C -0.746 175.153 176.094 -0.324 0.000 1.062 167 V CA -1.047 61.052 62.300 -0.335 0.000 0.901 167 V CB 1.892 33.384 31.823 -0.553 0.000 1.003 167 V HN 0.502 nan 8.190 nan 0.000 0.425 168 L N 3.680 124.861 121.223 -0.071 0.000 2.462 168 L HA 0.262 4.602 4.340 -0.000 0.000 0.272 168 L C 1.181 178.140 176.870 0.149 0.000 1.166 168 L CA 1.183 56.052 54.840 0.048 0.000 0.880 168 L CB 1.237 43.363 42.059 0.111 0.000 1.142 168 L HN 0.766 nan 8.230 nan 0.000 0.473 169 S N 2.335 118.125 115.700 0.149 0.000 2.384 169 S HA 0.150 4.620 4.470 -0.000 0.000 0.217 169 S C -0.389 174.513 174.600 0.504 0.000 1.041 169 S CA 0.785 59.084 58.200 0.165 0.000 0.948 169 S CB -0.117 62.804 63.200 -0.465 0.000 0.872 169 S HN 0.950 nan 8.310 nan 0.000 0.512 170 D N -1.418 119.188 120.400 0.343 0.000 2.738 170 D HA 0.457 5.097 4.640 -0.000 0.000 0.308 170 D C -1.367 175.092 176.300 0.264 0.000 1.311 170 D CA -0.639 53.559 54.000 0.329 0.000 0.799 170 D CB 0.447 41.523 40.800 0.460 0.000 1.332 170 D HN 0.102 nan 8.370 nan 0.000 0.441 171 I N -0.196 120.482 120.570 0.181 0.000 2.545 171 I HA 0.482 4.652 4.170 -0.000 0.000 0.292 171 I C -0.809 175.427 176.117 0.199 0.000 1.040 171 I CA -0.955 60.397 61.300 0.088 0.000 1.068 171 I CB 1.932 39.819 38.000 -0.188 0.000 1.251 171 I HN 0.280 nan 8.210 nan 0.000 0.424 172 I N 4.318 125.050 120.570 0.270 0.000 2.436 172 I HA 0.262 4.432 4.170 -0.000 0.000 0.289 172 I C -0.861 175.353 176.117 0.163 0.000 1.010 172 I CA -0.714 60.723 61.300 0.228 0.000 1.098 172 I CB 1.851 39.987 38.000 0.226 0.000 1.266 172 I HN 0.422 nan 8.210 nan 0.000 0.434 173 D N 8.023 128.496 120.400 0.121 0.000 2.393 173 D HA 0.299 4.939 4.640 -0.000 0.000 0.232 173 D C 0.046 176.415 176.300 0.116 0.000 1.192 173 D CA 0.072 54.131 54.000 0.099 0.000 0.882 173 D CB 1.242 42.085 40.800 0.072 0.000 1.038 173 D HN 0.322 nan 8.370 nan 0.000 0.499 174 I N 2.382 123.037 120.570 0.141 0.000 2.363 174 I HA -0.027 4.143 4.170 -0.000 0.000 0.292 174 I C 0.822 177.011 176.117 0.121 0.000 1.075 174 I CA -0.440 60.952 61.300 0.152 0.000 1.333 174 I CB 0.623 38.764 38.000 0.235 0.000 1.415 174 I HN 0.045 nan 8.210 nan 0.000 0.502 175 Q N 5.976 125.828 119.800 0.087 0.000 2.274 175 Q HA 0.088 4.428 4.340 -0.000 0.000 0.280 175 Q C 0.383 176.415 176.000 0.052 0.000 1.047 175 Q CA 0.722 56.564 55.803 0.065 0.000 0.907 175 Q CB 0.886 29.655 28.738 0.053 0.000 1.171 175 Q HN 0.548 nan 8.270 nan 0.000 0.381 176 M N 1.491 121.122 119.600 0.052 0.000 2.730 176 M HA 0.359 4.838 4.480 -0.000 0.000 0.258 176 M C 0.749 177.063 176.300 0.024 0.000 1.279 176 M CA 0.895 56.216 55.300 0.036 0.000 1.183 176 M CB -0.070 32.565 32.600 0.057 0.000 1.291 176 M HN 0.603 nan 8.290 nan 0.000 0.518 177 G N -0.149 108.669 108.800 0.030 0.000 2.921 177 G HA2 0.507 4.467 3.960 -0.000 0.000 0.291 177 G HA3 0.507 4.467 3.960 -0.000 0.000 0.291 177 G C -2.400 172.516 174.900 0.025 0.000 1.370 177 G CA -0.540 44.574 45.100 0.024 0.000 0.847 177 G HN -0.083 nan 8.290 nan 0.000 0.532 178 P HA -0.053 nan 4.420 nan 0.000 0.216 178 P C 0.376 177.691 177.300 0.024 0.000 1.150 178 P CA 1.356 64.469 63.100 0.022 0.000 0.837 178 P CB 0.462 32.173 31.700 0.018 0.000 0.786 179 E N -1.095 119.119 120.200 0.024 0.000 3.729 179 E HA 0.228 4.578 4.350 -0.000 0.000 0.195 179 E C -0.738 175.879 176.600 0.029 0.000 1.005 179 E CA -0.087 56.328 56.400 0.025 0.000 1.356 179 E CB 0.832 30.545 29.700 0.021 0.000 1.138 179 E HN 0.000 nan 8.360 nan 0.000 0.450 180 T N 0.743 115.317 114.554 0.033 0.000 2.991 180 T HA 0.414 4.764 4.350 -0.000 0.000 0.303 180 T C -0.761 173.969 174.700 0.050 0.000 1.015 180 T CA -0.760 61.364 62.100 0.039 0.000 1.007 180 T CB 1.634 70.525 68.868 0.038 0.000 1.034 180 T HN 0.150 nan 8.240 nan 0.000 0.446 181 S N 1.361 117.095 115.700 0.057 0.000 2.588 181 S HA 0.843 5.313 4.470 -0.000 0.000 0.275 181 S C -1.150 173.500 174.600 0.083 0.000 1.130 181 S CA -0.781 57.464 58.200 0.075 0.000 0.855 181 S CB 1.629 64.871 63.200 0.069 0.000 1.116 181 S HN 0.443 nan 8.310 nan 0.000 0.472 182 V N 3.003 122.984 119.914 0.112 0.000 2.417 182 V HA 0.550 4.670 4.120 -0.000 0.000 0.291 182 V C -2.336 173.797 176.094 0.066 0.000 1.024 182 V CA -1.980 60.374 62.300 0.089 0.000 0.861 182 V CB 1.815 33.721 31.823 0.138 0.000 0.985 182 V HN 0.850 nan 8.190 nan 0.000 0.436 183 P HA 0.284 nan 4.420 nan 0.000 0.266 183 P C -0.387 176.960 177.300 0.079 0.000 1.586 183 P CA -0.000 63.141 63.100 0.068 0.000 1.088 183 P CB 0.846 32.617 31.700 0.119 0.000 1.584 184 A N 4.379 127.199 122.820 -0.001 0.000 2.409 184 A HA 0.287 4.607 4.320 -0.000 0.000 0.267 184 A C -0.332 177.148 177.584 -0.174 0.000 1.127 184 A CA -0.143 51.787 52.037 -0.178 0.000 0.795 184 A CB -0.354 18.479 19.000 -0.279 0.000 1.061 184 A HN 0.520 nan 8.150 nan 0.000 0.502 185 H N 1.273 120.086 119.070 -0.428 0.000 2.519 185 H HA 0.500 5.056 4.556 -0.000 0.000 0.316 185 H C -1.218 173.817 175.328 -0.489 0.000 1.065 185 H CA -0.442 55.448 56.048 -0.263 0.000 1.264 185 H CB 0.645 30.302 29.762 -0.174 0.000 1.413 185 H HN 0.513 nan 8.280 nan 0.000 0.465 186 F N 3.655 123.542 119.950 -0.104 0.000 2.404 186 F HA 0.355 4.882 4.527 -0.000 0.000 0.354 186 F C -0.169 175.552 175.800 -0.132 0.000 1.122 186 F CA -0.651 57.221 58.000 -0.213 0.000 1.080 186 F CB 0.750 39.568 39.000 -0.304 0.000 1.131 186 F HN 0.226 nan 8.300 nan 0.000 0.471 187 L N 4.513 125.724 121.223 -0.020 0.000 2.346 187 L HA 0.531 4.871 4.340 -0.000 0.000 0.276 187 L C -0.169 176.762 176.870 0.101 0.000 1.006 187 L CA -0.943 53.890 54.840 -0.013 0.000 0.817 187 L CB 1.685 43.684 42.059 -0.099 0.000 1.272 187 L HN 0.631 nan 8.230 nan 0.000 0.421 188 H N 0.932 120.018 119.070 0.025 0.000 2.710 188 H HA 0.475 5.031 4.556 -0.000 0.000 0.361 188 H C -0.206 175.108 175.328 -0.023 0.000 1.175 188 H CA -0.954 55.080 56.048 -0.023 0.000 1.206 188 H CB 2.224 31.851 29.762 -0.226 0.000 1.750 188 H HN 0.846 nan 8.280 nan 0.000 0.553 189 C N 1.031 120.319 119.300 -0.020 0.000 3.722 189 C HA 0.399 4.859 4.460 -0.000 0.000 0.279 189 C C -0.343 174.578 174.990 -0.116 0.000 1.819 189 C CA -0.030 58.829 59.018 -0.264 0.000 1.744 189 C CB -1.761 25.528 27.740 -0.753 0.000 3.247 189 C HN 0.964 nan 8.230 nan 0.000 0.549 190 N N -0.725 117.975 118.700 0.000 0.000 3.465 190 N HA 0.378 5.118 4.740 -0.000 0.000 0.332 190 N C 0.849 176.316 175.510 -0.071 0.000 1.492 190 N CA 0.115 53.144 53.050 -0.036 0.000 0.867 190 N CB -0.220 38.232 38.487 -0.059 0.000 1.899 190 N HN -0.027 nan 8.380 nan 0.000 0.502 191 G N -1.068 107.680 108.800 -0.087 0.000 2.471 191 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.219 191 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.219 191 G C 0.335 175.149 174.900 -0.143 0.000 1.125 191 G CA 0.267 45.293 45.100 -0.123 0.000 0.775 191 G HN 0.606 nan 8.290 nan 0.000 0.548 192 R N 0.565 121.006 120.500 -0.099 0.000 2.421 192 R HA 0.020 4.360 4.340 -0.000 0.000 0.305 192 R C 1.568 177.795 176.300 -0.121 0.000 1.039 192 R CA -0.338 55.712 56.100 -0.083 0.000 1.003 192 R CB 0.015 30.291 30.300 -0.041 0.000 0.959 192 R HN 0.400 nan 8.270 nan 0.000 0.427 193 H N 4.413 123.346 119.070 -0.228 0.000 2.325 193 H HA -0.202 4.354 4.556 -0.000 0.000 0.293 193 H C -0.326 174.955 175.328 -0.077 0.000 1.106 193 H CA 2.277 58.155 56.048 -0.284 0.000 1.247 193 H CB 0.234 29.872 29.762 -0.207 0.000 1.359 193 H HN 0.746 nan 8.280 nan 0.000 0.488 194 H N -3.543 115.519 119.070 -0.012 0.000 2.996 194 H HA 0.284 4.840 4.556 -0.000 0.000 0.368 194 H C -0.290 175.047 175.328 0.015 0.000 1.185 194 H CA -0.174 55.858 56.048 -0.026 0.000 1.160 194 H CB 1.533 31.319 29.762 0.041 0.000 1.820 194 H HN -0.069 nan 8.280 nan 0.000 0.547 195 T N 2.128 116.737 114.554 0.093 0.000 3.018 195 T HA 0.327 4.677 4.350 -0.000 0.000 0.246 195 T C 0.785 175.418 174.700 -0.112 0.000 1.026 195 T CA 0.449 62.595 62.100 0.078 0.000 1.081 195 T CB 0.305 69.291 68.868 0.198 0.000 0.970 195 T HN 0.482 nan 8.240 nan 0.000 0.475 196 I N 1.104 121.529 120.570 -0.242 0.000 2.569 196 I HA 0.638 4.807 4.170 -0.000 0.000 0.290 196 I C -1.041 174.795 176.117 -0.468 0.000 1.088 196 I CA -1.239 59.686 61.300 -0.625 0.000 1.047 196 I CB 2.139 39.506 38.000 -1.055 0.000 1.237 196 I HN 0.024 nan 8.210 nan 0.000 0.421 197 A N 7.184 129.713 122.820 -0.485 0.000 2.337 197 A HA 0.900 5.220 4.320 -0.000 0.000 0.329 197 A C -1.011 176.231 177.584 -0.570 0.000 1.146 197 A CA -0.515 51.142 52.037 -0.633 0.000 0.800 197 A CB 1.194 19.659 19.000 -0.893 0.000 1.220 197 A HN 0.677 nan 8.150 nan 0.000 0.472 198 L N 1.502 122.397 121.223 -0.547 0.000 2.322 198 L HA 0.775 5.115 4.340 -0.000 0.000 0.281 198 L C 0.159 176.750 176.870 -0.465 0.000 1.014 198 L CA -0.379 54.197 54.840 -0.439 0.000 0.815 198 L CB 1.846 43.687 42.059 -0.363 0.000 1.247 198 L HN 0.848 nan 8.230 nan 0.000 0.421 199 A N 2.361 124.873 122.820 -0.514 0.000 2.517 199 A HA 0.746 5.066 4.320 -0.000 0.000 0.297 199 A C -0.446 176.771 177.584 -0.612 0.000 1.050 199 A CA -0.468 51.146 52.037 -0.705 0.000 0.694 199 A CB 1.679 19.866 19.000 -1.354 0.000 1.277 199 A HN 0.742 nan 8.150 nan 0.000 0.400 200 A N 2.376 124.940 122.820 -0.426 0.000 3.091 200 A HA 0.581 4.900 4.320 -0.000 0.000 0.264 200 A C -0.280 177.253 177.584 -0.084 0.000 1.673 200 A CA -0.131 51.764 52.037 -0.236 0.000 1.362 200 A CB -1.076 17.834 19.000 -0.150 0.000 1.137 200 A HN 0.607 nan 8.150 nan 0.000 0.617 201 F N 1.383 121.309 119.950 -0.041 0.000 2.389 201 F HA 0.318 4.845 4.527 -0.000 0.000 0.337 201 F C -1.059 174.741 175.800 0.000 0.000 1.112 201 F CA -2.070 55.928 58.000 -0.005 0.000 1.192 201 F CB 1.276 40.299 39.000 0.038 0.000 1.185 201 F HN 0.335 nan 8.300 nan 0.000 0.552 202 P HA 0.154 nan 4.420 nan 0.000 0.214 202 P C -0.849 176.508 177.300 0.094 0.000 1.807 202 P CA 0.336 63.502 63.100 0.110 0.000 0.921 202 P CB -0.631 31.114 31.700 0.074 0.000 1.835 203 I N -2.147 118.500 120.570 0.128 0.000 2.603 203 I HA 0.572 4.742 4.170 -0.000 0.000 0.300 203 I C -2.001 174.167 176.117 0.086 0.000 1.017 203 I CA -3.123 58.236 61.300 0.098 0.000 1.098 203 I CB 2.281 40.353 38.000 0.120 0.000 1.279 203 I HN -0.296 nan 8.210 nan 0.000 0.437 204 P HA 0.220 nan 4.420 nan 0.000 0.244 204 P C -0.830 176.508 177.300 0.063 0.000 1.632 204 P CA 0.124 63.256 63.100 0.053 0.000 0.944 204 P CB 0.027 31.752 31.700 0.040 0.000 1.569 205 K N 0.149 120.600 120.400 0.085 0.000 2.328 205 K HA 0.364 4.683 4.320 -0.000 0.000 0.246 205 K C 1.293 177.955 176.600 0.103 0.000 0.955 205 K CA -0.907 55.438 56.287 0.096 0.000 0.817 205 K CB 1.751 34.322 32.500 0.119 0.000 1.208 205 K HN -0.129 nan 8.250 nan 0.000 0.432 206 R N 0.341 120.895 120.500 0.089 0.000 2.115 206 R HA 0.038 4.378 4.340 -0.000 0.000 0.230 206 R C 1.062 177.434 176.300 0.120 0.000 1.111 206 R CA 1.182 57.331 56.100 0.080 0.000 0.976 206 R CB -0.336 29.988 30.300 0.039 0.000 0.870 206 R HN 0.615 nan 8.270 nan 0.000 0.445 207 I N -4.297 116.368 120.570 0.159 0.000 2.934 207 I HA 0.233 4.403 4.170 -0.000 0.000 0.306 207 I C 0.863 177.169 176.117 0.314 0.000 1.110 207 I CA -0.897 60.550 61.300 0.246 0.000 1.019 207 I CB 2.038 40.175 38.000 0.228 0.000 1.227 207 I HN -0.131 nan 8.210 nan 0.000 0.434 208 H N 3.345 122.592 119.070 0.294 0.000 2.431 208 H HA 0.171 4.727 4.556 -0.000 0.000 0.295 208 H C -0.469 175.120 175.328 0.434 0.000 1.038 208 H CA 1.432 57.691 56.048 0.352 0.000 1.360 208 H CB 0.477 30.528 29.762 0.482 0.000 1.433 208 H HN 0.841 nan 8.280 nan 0.000 0.536 209 H N -2.125 117.239 119.070 0.491 0.000 2.987 209 H HA 0.200 4.756 4.556 -0.000 0.000 0.316 209 H C -1.576 174.084 175.328 0.553 0.000 1.380 209 H CA -0.782 55.529 56.048 0.439 0.000 1.160 209 H CB 0.339 30.361 29.762 0.434 0.000 1.865 209 H HN 0.078 nan 8.280 nan 0.000 0.521 210 F N 1.245 121.436 119.950 0.402 0.000 2.556 210 F HA 0.743 5.270 4.527 -0.000 0.000 0.327 210 F C -0.693 175.249 175.800 0.238 0.000 1.059 210 F CA -1.209 56.971 58.000 0.299 0.000 0.953 210 F CB 2.260 41.475 39.000 0.357 0.000 1.227 210 F HN 0.499 nan 8.300 nan 0.000 0.478 211 M N 4.538 124.114 119.600 -0.040 0.000 2.395 211 M HA 0.577 5.057 4.480 -0.000 0.000 0.307 211 M C -2.302 173.883 176.300 -0.192 0.000 1.091 211 M CA -0.612 54.497 55.300 -0.319 0.000 0.919 211 M CB 2.220 34.329 32.600 -0.818 0.000 1.662 211 M HN 0.898 nan 8.290 nan 0.000 0.440 212 L N 3.007 124.097 121.223 -0.222 0.000 2.362 212 L HA 0.542 4.882 4.340 -0.000 0.000 0.271 212 L C -0.513 176.227 176.870 -0.216 0.000 1.002 212 L CA -0.622 54.119 54.840 -0.164 0.000 0.818 212 L CB 2.303 44.249 42.059 -0.189 0.000 1.298 212 L HN 0.692 nan 8.230 nan 0.000 0.420 213 Q N 1.970 121.726 119.800 -0.074 0.000 2.322 213 Q HA 0.713 5.053 4.340 -0.000 0.000 0.265 213 Q C -1.105 174.883 176.000 -0.019 0.000 0.985 213 Q CA -0.550 55.210 55.803 -0.072 0.000 0.849 213 Q CB 2.155 30.878 28.738 -0.027 0.000 1.274 213 Q HN 0.775 nan 8.270 nan 0.000 0.449 214 A N 3.465 126.204 122.820 -0.134 0.000 2.269 214 A HA 0.346 4.666 4.320 -0.000 0.000 0.319 214 A C 0.269 177.911 177.584 0.097 0.000 1.110 214 A CA -0.640 51.297 52.037 -0.167 0.000 0.847 214 A CB 0.677 19.567 19.000 -0.183 0.000 1.161 214 A HN 0.961 nan 8.150 nan 0.000 0.497 215 N N -0.265 118.475 118.700 0.066 0.000 2.270 215 N HA -0.028 4.712 4.740 -0.000 0.000 0.181 215 N C 0.678 176.408 175.510 0.366 0.000 1.016 215 N CA 1.705 54.863 53.050 0.181 0.000 0.870 215 N CB -0.166 38.375 38.487 0.090 0.000 0.979 215 N HN 0.876 nan 8.380 nan 0.000 0.431 216 T N -3.024 111.654 114.554 0.207 0.000 2.901 216 T HA 0.389 4.739 4.350 -0.000 0.000 0.293 216 T C 1.030 175.394 174.700 -0.560 0.000 1.084 216 T CA -0.811 61.218 62.100 -0.120 0.000 1.008 216 T CB 1.571 70.397 68.868 -0.071 0.000 1.170 216 T HN -0.156 nan 8.240 nan 0.000 0.509 217 I N 0.686 120.591 120.570 -1.108 0.000 2.315 217 I HA -0.016 4.154 4.170 -0.000 0.000 0.248 217 I C 1.601 177.491 176.117 -0.378 0.000 1.117 217 I CA 1.618 62.363 61.300 -0.925 0.000 1.404 217 I CB -0.539 36.832 38.000 -1.047 0.000 1.071 217 I HN 0.693 nan 8.210 nan 0.000 0.419 218 D N 0.755 120.973 120.400 -0.303 0.000 2.144 218 D HA -0.178 4.462 4.640 -0.000 0.000 0.199 218 D C 1.762 178.042 176.300 -0.034 0.000 0.984 218 D CA 1.219 55.078 54.000 -0.235 0.000 0.834 218 D CB -0.329 40.375 40.800 -0.161 0.000 0.955 218 D HN 0.390 nan 8.370 nan 0.000 0.465 219 D N 0.202 120.653 120.400 0.085 0.000 2.116 219 D HA -0.124 4.516 4.640 -0.000 0.000 0.193 219 D C 2.283 178.768 176.300 0.310 0.000 0.998 219 D CA 0.629 54.776 54.000 0.246 0.000 0.836 219 D CB -0.234 40.708 40.800 0.237 0.000 0.951 219 D HN 0.096 nan 8.370 nan 0.000 0.449 220 V N 0.818 120.922 119.914 0.316 0.000 2.307 220 V HA -0.135 3.985 4.120 -0.000 0.000 0.245 220 V C 2.568 178.773 176.094 0.184 0.000 1.045 220 V CA 1.970 64.512 62.300 0.404 0.000 1.024 220 V CB -1.028 31.054 31.823 0.432 0.000 0.651 220 V HN 0.231 nan 8.190 nan 0.000 0.449 221 G N -1.491 107.307 108.800 -0.004 0.000 2.421 221 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.216 221 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.216 221 G C 1.531 176.369 174.900 -0.103 0.000 1.171 221 G CA 0.976 45.990 45.100 -0.143 0.000 0.775 221 G HN 0.536 nan 8.290 nan 0.000 0.543 222 Y N 1.008 121.279 120.300 -0.047 0.000 2.181 222 Y HA -0.025 4.525 4.550 -0.000 0.000 0.288 222 Y C 3.247 179.080 175.900 -0.111 0.000 1.146 222 Y CA 0.602 58.664 58.100 -0.062 0.000 1.164 222 Y CB -0.046 38.385 38.460 -0.049 0.000 0.982 222 Y HN 0.281 nan 8.280 nan 0.000 0.515 223 A N -0.047 122.753 122.820 -0.033 0.000 1.933 223 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 223 A C 2.003 179.455 177.584 -0.221 0.000 1.175 223 A CA 1.494 53.378 52.037 -0.255 0.000 0.628 223 A CB -1.248 17.175 19.000 -0.962 0.000 0.814 223 A HN 0.564 nan 8.150 nan 0.000 0.444 224 F N 1.283 120.898 119.950 -0.559 0.000 2.095 224 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 224 F C 1.748 177.270 175.800 -0.465 0.000 1.104 224 F CA 2.254 59.639 58.000 -1.025 0.000 1.232 224 F CB -0.222 38.203 39.000 -0.959 0.000 0.987 224 F HN 0.242 nan 8.300 nan 0.000 0.475 225 D N -0.140 120.260 120.400 -0.000 0.000 2.144 225 D HA -0.126 4.514 4.640 -0.000 0.000 0.199 225 D C 2.432 178.684 176.300 -0.080 0.000 0.984 225 D CA 1.102 55.108 54.000 0.010 0.000 0.834 225 D CB -0.289 40.558 40.800 0.079 0.000 0.955 225 D HN 0.320 nan 8.370 nan 0.000 0.465 226 R N -0.005 120.445 120.500 -0.082 0.000 2.073 226 R HA -0.021 4.319 4.340 -0.000 0.000 0.234 226 R C 2.471 178.713 176.300 -0.097 0.000 1.134 226 R CA 0.683 56.739 56.100 -0.073 0.000 0.952 226 R CB -0.459 29.799 30.300 -0.071 0.000 0.850 226 R HN 0.225 nan 8.270 nan 0.000 0.433 227 L N 0.482 121.612 121.223 -0.154 0.000 2.201 227 L HA -0.157 4.183 4.340 -0.000 0.000 0.212 227 L C 2.017 178.764 176.870 -0.204 0.000 1.105 227 L CA 0.923 55.689 54.840 -0.124 0.000 0.775 227 L CB -0.289 41.744 42.059 -0.044 0.000 0.913 227 L HN 0.150 nan 8.230 nan 0.000 0.440 228 D N 0.010 120.210 120.400 -0.333 0.000 2.149 228 D HA -0.125 4.515 4.640 -0.000 0.000 0.201 228 D C 2.195 178.416 176.300 -0.132 0.000 0.972 228 D CA 1.194 55.017 54.000 -0.296 0.000 0.835 228 D CB 0.201 40.796 40.800 -0.342 0.000 0.966 228 D HN 0.208 nan 8.370 nan 0.000 0.476 229 A N 0.316 123.082 122.820 -0.090 0.000 1.972 229 A HA 0.050 4.370 4.320 -0.000 0.000 0.219 229 A C 2.198 179.767 177.584 -0.025 0.000 1.169 229 A CA 1.836 53.850 52.037 -0.040 0.000 0.635 229 A CB -0.660 18.329 19.000 -0.019 0.000 0.810 229 A HN 0.277 nan 8.150 nan 0.000 0.446 230 A N -1.692 121.114 122.820 -0.024 0.000 2.238 230 A HA 0.410 4.730 4.320 -0.000 0.000 0.208 230 A C 1.744 179.312 177.584 -0.027 0.000 1.177 230 A CA 1.134 53.172 52.037 0.003 0.000 0.804 230 A CB -0.954 18.076 19.000 0.049 0.000 0.823 230 A HN 1.876 nan 8.150 nan 0.000 0.482 231 G N -0.476 108.292 108.800 -0.053 0.000 2.176 231 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.252 231 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.252 231 G C 0.713 175.573 174.900 -0.066 0.000 1.024 231 G CA 0.584 45.648 45.100 -0.059 0.000 0.755 231 G HN 0.580 nan 8.290 nan 0.000 0.507 232 R N -0.877 119.577 120.500 -0.075 0.000 2.397 232 R HA 0.260 4.600 4.340 -0.000 0.000 0.241 232 R C 1.013 177.280 176.300 -0.055 0.000 0.914 232 R CA -0.475 55.587 56.100 -0.064 0.000 1.071 232 R CB 0.537 30.817 30.300 -0.034 0.000 1.116 232 R HN 0.373 nan 8.270 nan 0.000 0.524 233 I N 2.357 122.859 120.570 -0.113 0.000 2.683 233 I HA -0.077 4.092 4.170 -0.000 0.000 0.286 233 I C 1.563 177.680 176.117 -0.001 0.000 1.175 233 I CA 1.116 62.352 61.300 -0.107 0.000 1.429 233 I CB 0.953 38.759 38.000 -0.323 0.000 1.371 233 I HN 0.202 nan 8.210 nan 0.000 0.569 234 T N 0.452 115.057 114.554 0.085 0.000 2.959 234 T HA 0.147 4.497 4.350 -0.000 0.000 0.254 234 T C 0.531 175.306 174.700 0.126 0.000 1.003 234 T CA 0.044 62.189 62.100 0.075 0.000 0.950 234 T CB 0.260 69.153 68.868 0.042 0.000 1.090 234 T HN 0.622 nan 8.240 nan 0.000 0.503 235 S N 0.650 116.498 115.700 0.247 0.000 2.564 235 S HA 0.708 5.178 4.470 -0.000 0.000 0.274 235 S C -0.704 174.164 174.600 0.446 0.000 1.124 235 S CA -1.061 57.323 58.200 0.307 0.000 0.869 235 S CB 1.346 64.755 63.200 0.348 0.000 1.105 235 S HN 0.290 nan 8.310 nan 0.000 0.472 236 L N 1.811 123.264 121.223 0.384 0.000 2.475 236 L HA 0.386 4.726 4.340 -0.000 0.000 0.253 236 L C 0.386 177.491 176.870 0.393 0.000 1.198 236 L CA -1.005 54.058 54.840 0.373 0.000 0.814 236 L CB 0.078 42.260 42.059 0.204 0.000 1.134 236 L HN 0.638 nan 8.230 nan 0.000 0.478 237 L N 0.369 121.706 121.223 0.189 0.000 2.506 237 L HA 0.285 4.625 4.340 -0.000 0.000 0.281 237 L C 0.608 177.522 176.870 0.074 0.000 1.228 237 L CA 0.351 55.303 54.840 0.185 0.000 0.850 237 L CB 0.157 42.247 42.059 0.052 0.000 1.110 237 L HN 0.758 nan 8.230 nan 0.000 0.496 238 G N 1.931 110.525 108.800 -0.344 0.000 2.550 238 G HA2 0.559 4.519 3.960 -0.000 0.000 0.293 238 G HA3 0.559 4.519 3.960 -0.000 0.000 0.293 238 G C -1.963 171.964 174.900 -1.621 0.000 1.402 238 G CA -0.755 43.615 45.100 -1.216 0.000 0.784 238 G HN 0.490 nan 8.290 nan 0.000 0.482 239 R N -0.012 119.410 120.500 -1.796 0.000 2.575 239 R HA 0.431 4.771 4.340 -0.000 0.000 0.293 239 R C -0.833 175.039 176.300 -0.713 0.000 0.983 239 R CA -0.772 54.617 56.100 -1.186 0.000 0.887 239 R CB 1.005 30.513 30.300 -1.320 0.000 1.184 239 R HN 0.639 nan 8.270 nan 0.000 0.445 240 H N 1.570 120.487 119.070 -0.254 0.000 2.707 240 H HA 0.016 4.572 4.556 -0.000 0.000 0.359 240 H C 1.039 176.223 175.328 -0.240 0.000 1.113 240 H CA 0.803 56.760 56.048 -0.152 0.000 1.422 240 H CB 1.754 31.460 29.762 -0.093 0.000 1.443 240 H HN 0.759 nan 8.280 nan 0.000 0.591 241 T N -0.133 114.356 114.554 -0.109 0.000 2.821 241 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 241 T C 1.482 175.919 174.700 -0.439 0.000 1.046 241 T CA 1.261 63.218 62.100 -0.238 0.000 1.139 241 T CB 0.110 68.816 68.868 -0.269 0.000 0.871 241 T HN 0.614 nan 8.240 nan 0.000 0.454 242 N N 2.719 121.043 118.700 -0.627 0.000 2.258 242 N HA -0.070 4.670 4.740 -0.000 0.000 0.183 242 N C 1.387 176.552 175.510 -0.574 0.000 1.029 242 N CA 1.621 54.284 53.050 -0.646 0.000 0.857 242 N CB -0.751 37.283 38.487 -0.754 0.000 1.008 242 N HN 0.593 nan 8.380 nan 0.000 0.433 243 D N -0.817 119.153 120.400 -0.716 0.000 2.360 243 D HA -0.022 4.618 4.640 -0.000 0.000 0.210 243 D C -0.046 176.126 176.300 -0.213 0.000 1.047 243 D CA 0.158 53.794 54.000 -0.605 0.000 0.854 243 D CB -0.199 40.263 40.800 -0.564 0.000 0.936 243 D HN 0.224 nan 8.370 nan 0.000 0.514 244 Q N -0.539 119.173 119.800 -0.146 0.000 2.481 244 Q HA -0.146 4.194 4.340 -0.000 0.000 0.258 244 Q C -0.489 175.457 176.000 -0.090 0.000 0.961 244 Q CA 1.027 56.771 55.803 -0.098 0.000 1.121 244 Q CB -3.123 25.573 28.738 -0.070 0.000 1.503 244 Q HN 0.327 nan 8.270 nan 0.000 0.544 245 T N 1.318 115.855 114.554 -0.028 0.000 2.870 245 T HA 0.393 4.743 4.350 -0.000 0.000 0.300 245 T C 0.487 175.172 174.700 -0.024 0.000 0.989 245 T CA -0.236 61.870 62.100 0.011 0.000 1.139 245 T CB 0.581 69.540 68.868 0.151 0.000 0.920 245 T HN 0.231 nan 8.240 nan 0.000 0.537 246 L N 4.557 125.806 121.223 0.043 0.000 2.257 246 L HA 0.559 4.899 4.340 -0.000 0.000 0.290 246 L C 0.172 177.124 176.870 0.137 0.000 1.044 246 L CA -0.026 54.837 54.840 0.037 0.000 0.810 246 L CB 0.338 42.582 42.059 0.308 0.000 1.193 246 L HN 0.859 nan 8.230 nan 0.000 0.425 247 S N 3.694 119.444 115.700 0.083 0.000 2.688 247 S HA 0.733 5.203 4.470 -0.000 0.000 0.275 247 S C -0.878 173.914 174.600 0.319 0.000 1.175 247 S CA -0.769 57.526 58.200 0.159 0.000 0.818 247 S CB 1.901 65.083 63.200 -0.030 0.000 1.157 247 S HN 0.531 nan 8.310 nan 0.000 0.482 248 F N -1.499 118.528 119.950 0.128 0.000 2.643 248 F HA 0.876 5.403 4.527 -0.000 0.000 0.314 248 F C -1.875 173.889 175.800 -0.061 0.000 1.096 248 F CA -1.468 56.647 58.000 0.191 0.000 0.953 248 F CB 0.657 39.899 39.000 0.404 0.000 1.345 248 F HN 0.642 nan 8.300 nan 0.000 0.468 249 Y N 0.947 121.340 120.300 0.154 0.000 2.509 249 Y HA 0.847 5.397 4.550 -0.000 0.000 0.341 249 Y C 0.023 176.006 175.900 0.139 0.000 1.038 249 Y CA -0.893 57.195 58.100 -0.021 0.000 1.089 249 Y CB 2.220 40.636 38.460 -0.073 0.000 1.241 249 Y HN 1.025 nan 8.280 nan 0.000 0.468 250 A N 1.046 123.982 122.820 0.193 0.000 2.606 250 A HA 0.498 4.817 4.320 -0.000 0.000 0.293 250 A C -1.744 175.863 177.584 0.038 0.000 1.082 250 A CA -0.969 51.153 52.037 0.142 0.000 0.685 250 A CB 1.186 20.311 19.000 0.208 0.000 1.284 250 A HN 0.641 nan 8.150 nan 0.000 0.408 251 D N 2.033 122.408 120.400 -0.042 0.000 2.389 251 D HA 0.410 5.050 4.640 -0.000 0.000 0.247 251 D C 0.899 176.975 176.300 -0.372 0.000 1.128 251 D CA 0.734 54.642 54.000 -0.153 0.000 0.884 251 D CB 1.400 42.108 40.800 -0.153 0.000 1.194 251 D HN 0.705 nan 8.370 nan 0.000 0.441 252 T N -0.794 113.440 114.554 -0.534 0.000 2.824 252 T HA 0.302 4.652 4.350 -0.000 0.000 0.277 252 T C -1.880 172.275 174.700 -0.908 0.000 0.975 252 T CA -1.436 59.915 62.100 -1.248 0.000 0.966 252 T CB 1.206 69.446 68.868 -1.046 0.000 1.054 252 T HN -0.013 nan 8.240 nan 0.000 0.533 253 P HA 0.112 nan 4.420 nan 0.000 0.230 253 P C -0.020 177.200 177.300 -0.133 0.000 1.158 253 P CA 0.419 63.204 63.100 -0.525 0.000 0.769 253 P CB 0.085 31.463 31.700 -0.536 0.000 0.807 254 S N 1.146 116.854 115.700 0.012 0.000 2.430 254 S HA 0.316 4.786 4.470 -0.000 0.000 0.289 254 S C -2.373 172.253 174.600 0.044 0.000 1.143 254 S CA -1.193 57.108 58.200 0.168 0.000 1.067 254 S CB 0.177 63.589 63.200 0.354 0.000 0.964 254 S HN -0.022 nan 8.310 nan 0.000 0.485 255 P HA 0.077 nan 4.420 nan 0.000 0.262 255 P C 0.429 177.735 177.300 0.010 0.000 1.182 255 P CA 0.559 63.658 63.100 -0.002 0.000 0.761 255 P CB 0.102 31.806 31.700 0.006 0.000 0.795 256 M N -0.299 119.288 119.600 -0.021 0.000 2.931 256 M HA -0.220 4.260 4.480 -0.000 0.000 0.190 256 M C -0.369 175.916 176.300 -0.025 0.000 0.626 256 M CA 1.094 56.375 55.300 -0.031 0.000 0.722 256 M CB -1.716 30.882 32.600 -0.004 0.000 2.597 256 M HN 0.317 nan 8.290 nan 0.000 0.299 257 I N 0.788 121.369 120.570 0.018 0.000 2.378 257 I HA 0.296 4.466 4.170 -0.000 0.000 0.291 257 I C 0.438 176.577 176.117 0.037 0.000 0.992 257 I CA -0.378 60.975 61.300 0.088 0.000 1.154 257 I CB 1.634 39.769 38.000 0.225 0.000 1.315 257 I HN 0.102 nan 8.210 nan 0.000 0.448 258 E N 4.163 124.399 120.200 0.061 0.000 2.243 258 E HA 0.595 4.945 4.350 -0.000 0.000 0.260 258 E C -1.282 175.385 176.600 0.112 0.000 0.985 258 E CA -0.802 55.632 56.400 0.056 0.000 0.858 258 E CB 3.117 32.842 29.700 0.042 0.000 1.210 258 E HN 0.264 nan 8.360 nan 0.000 0.411 259 V N 0.712 120.617 119.914 -0.015 0.000 2.680 259 V HA 0.330 4.450 4.120 -0.000 0.000 0.309 259 V C -1.215 174.728 176.094 -0.252 0.000 1.052 259 V CA -0.360 61.761 62.300 -0.298 0.000 0.908 259 V CB 1.816 33.464 31.823 -0.292 0.000 1.001 259 V HN 0.702 nan 8.190 nan 0.000 0.431 260 E N 4.702 124.676 120.200 -0.377 0.000 2.187 260 E HA 0.440 4.790 4.350 -0.000 0.000 0.268 260 E C -2.008 174.332 176.600 -0.433 0.000 0.896 260 E CA -0.680 55.372 56.400 -0.579 0.000 0.766 260 E CB 1.792 31.111 29.700 -0.636 0.000 1.142 260 E HN 0.634 nan 8.360 nan 0.000 0.408 261 F N 3.672 123.193 119.950 -0.716 0.000 2.496 261 F HA 0.646 5.173 4.527 -0.000 0.000 0.341 261 F C -0.246 175.376 175.800 -0.296 0.000 1.134 261 F CA -0.262 57.459 58.000 -0.464 0.000 0.968 261 F CB 1.395 40.051 39.000 -0.573 0.000 1.205 261 F HN 0.541 nan 8.300 nan 0.000 0.436 262 G N 3.546 112.306 108.800 -0.065 0.000 2.798 262 G HA2 0.529 4.489 3.960 -0.000 0.000 0.286 262 G HA3 0.529 4.489 3.960 -0.000 0.000 0.286 262 G C -2.636 172.383 174.900 0.197 0.000 1.389 262 G CA -0.806 44.359 45.100 0.109 0.000 0.894 262 G HN 0.753 nan 8.290 nan 0.000 0.488 263 W N -1.285 120.031 121.300 0.027 0.000 3.137 263 W HA 0.491 5.151 4.660 -0.000 0.000 0.324 263 W C 0.600 177.134 176.519 0.025 0.000 1.253 263 W CA 0.094 57.455 57.345 0.026 0.000 1.183 263 W CB 1.372 30.869 29.460 0.063 0.000 1.424 263 W HN 1.802 nan 8.180 nan 0.000 0.566 264 G N 3.255 111.303 108.800 -1.254 0.000 2.273 264 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.280 264 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.280 264 G C -1.989 172.529 174.900 -0.637 0.000 1.047 264 G CA -0.076 44.128 45.100 -1.494 0.000 0.869 264 G HN 0.452 nan 8.290 nan 0.000 0.502 265 P HA 0.359 nan 4.420 nan 0.000 0.277 265 P C 0.378 177.582 177.300 -0.160 0.000 1.271 265 P CA -0.533 62.447 63.100 -0.200 0.000 0.795 265 P CB 0.984 32.608 31.700 -0.128 0.000 1.101 266 R N -0.460 119.988 120.500 -0.086 0.000 2.615 266 R HA 0.452 4.792 4.340 -0.000 0.000 0.270 266 R C 0.601 176.889 176.300 -0.020 0.000 1.081 266 R CA -0.068 56.021 56.100 -0.018 0.000 1.154 266 R CB 0.219 30.570 30.300 0.086 0.000 1.063 266 R HN 0.561 nan 8.270 nan 0.000 0.519 267 T N -2.349 112.199 114.554 -0.010 0.000 2.942 267 T HA 0.582 4.932 4.350 -0.000 0.000 0.289 267 T C 0.006 174.667 174.700 -0.065 0.000 1.044 267 T CA -0.977 61.086 62.100 -0.061 0.000 1.023 267 T CB 1.542 70.373 68.868 -0.061 0.000 1.123 267 T HN 0.387 nan 8.240 nan 0.000 0.512 268 V N -0.679 119.107 119.914 -0.214 0.000 2.881 268 V HA 0.947 5.067 4.120 -0.000 0.000 0.316 268 V C -1.028 174.975 176.094 -0.152 0.000 1.070 268 V CA -0.898 61.245 62.300 -0.263 0.000 0.976 268 V CB 1.252 32.557 31.823 -0.863 0.000 1.038 268 V HN 1.262 nan 8.190 nan 0.000 0.446 269 D N 0.287 120.668 120.400 -0.031 0.000 2.752 269 D HA 0.369 5.009 4.640 -0.000 0.000 0.313 269 D C 0.964 177.299 176.300 0.059 0.000 1.225 269 D CA 0.107 54.106 54.000 -0.003 0.000 0.976 269 D CB 0.958 41.774 40.800 0.026 0.000 1.443 269 D HN 0.684 nan 8.370 nan 0.000 0.515 270 S N -0.729 115.005 115.700 0.057 0.000 2.440 270 S HA -0.220 4.250 4.470 -0.000 0.000 0.240 270 S C 1.550 176.212 174.600 0.102 0.000 1.014 270 S CA 1.318 59.564 58.200 0.078 0.000 0.980 270 S CB -0.975 62.254 63.200 0.048 0.000 0.775 270 S HN 0.708 nan 8.310 nan 0.000 0.499 271 S N -0.182 115.578 115.700 0.100 0.000 2.660 271 S HA 0.141 4.610 4.470 -0.000 0.000 0.227 271 S C 0.156 174.821 174.600 0.109 0.000 0.948 271 S CA -0.966 57.283 58.200 0.082 0.000 0.948 271 S CB -0.674 62.553 63.200 0.045 0.000 0.779 271 S HN 0.637 nan 8.310 nan 0.000 0.487 272 W N 2.797 124.087 121.300 -0.015 0.000 2.181 272 W HA 0.288 4.948 4.660 0.000 0.000 0.335 272 W C -1.183 175.345 176.519 0.016 0.000 1.310 272 W CA 0.263 57.599 57.345 -0.013 0.000 1.226 272 W CB 0.804 30.228 29.460 -0.061 0.000 1.155 272 W HN 0.076 nan 8.180 nan 0.000 0.565 273 T N 5.202 119.291 114.554 -0.775 0.000 2.792 273 T HA 0.221 4.570 4.350 -0.000 0.000 0.280 273 T C -0.289 174.137 174.700 -0.457 0.000 0.990 273 T CA -0.612 61.212 62.100 -0.460 0.000 0.960 273 T CB 1.663 70.300 68.868 -0.385 0.000 0.939 273 T HN 0.193 nan 8.240 nan 0.000 0.439 274 V N 3.211 123.081 119.914 -0.072 0.000 2.585 274 V HA 0.547 4.667 4.120 -0.000 0.000 0.296 274 V C 0.548 176.621 176.094 -0.035 0.000 1.035 274 V CA 0.136 62.477 62.300 0.067 0.000 1.084 274 V CB 0.358 32.243 31.823 0.103 0.000 0.953 274 V HN 1.103 nan 8.190 nan 0.000 0.483 275 A N 5.794 128.613 122.820 -0.002 0.000 2.532 275 A HA 0.917 5.237 4.320 -0.000 0.000 0.290 275 A C -0.582 176.924 177.584 -0.131 0.000 1.143 275 A CA -0.939 51.029 52.037 -0.116 0.000 0.728 275 A CB 1.749 20.622 19.000 -0.212 0.000 1.317 275 A HN 0.721 nan 8.150 nan 0.000 0.414 276 R N 0.363 120.704 120.500 -0.264 0.000 2.686 276 R HA 0.599 4.939 4.340 -0.000 0.000 0.286 276 R C -1.396 174.663 176.300 -0.402 0.000 0.969 276 R CA -0.501 55.474 56.100 -0.209 0.000 0.898 276 R CB 1.162 31.402 30.300 -0.098 0.000 1.183 276 R HN 0.941 nan 8.270 nan 0.000 0.456 277 H N 0.835 119.910 119.070 0.008 0.000 2.690 277 H HA 0.179 4.735 4.556 -0.000 0.000 0.368 277 H C 0.132 175.474 175.328 0.024 0.000 1.150 277 H CA -0.502 55.552 56.048 0.010 0.000 1.174 277 H CB 2.411 32.170 29.762 -0.005 0.000 1.684 277 H HN 0.747 nan 8.280 nan 0.000 0.538 278 S N 1.789 117.573 115.700 0.140 0.000 2.535 278 S HA 0.187 4.657 4.470 -0.000 0.000 0.214 278 S C 0.699 175.362 174.600 0.106 0.000 0.980 278 S CA -0.264 57.996 58.200 0.099 0.000 0.907 278 S CB 0.467 63.708 63.200 0.067 0.000 0.790 278 S HN 0.380 nan 8.310 nan 0.000 0.510 279 R N 0.782 121.355 120.500 0.122 0.000 2.771 279 R HA 0.415 4.755 4.340 -0.000 0.000 0.274 279 R C 0.689 177.047 176.300 0.096 0.000 0.987 279 R CA 0.158 56.321 56.100 0.105 0.000 0.908 279 R CB 0.849 31.205 30.300 0.094 0.000 1.213 279 R HN 0.322 nan 8.270 nan 0.000 0.468 280 T N -2.331 112.294 114.554 0.119 0.000 3.043 280 T HA 0.239 4.589 4.350 -0.000 0.000 0.263 280 T C 0.779 175.626 174.700 0.245 0.000 1.094 280 T CA 0.429 62.625 62.100 0.160 0.000 1.127 280 T CB 0.291 69.291 68.868 0.220 0.000 0.905 280 T HN 0.545 nan 8.240 nan 0.000 0.490 281 A N 1.943 124.861 122.820 0.163 0.000 2.343 281 A HA 0.716 5.035 4.320 -0.000 0.000 0.316 281 A C 1.161 178.743 177.584 -0.005 0.000 1.104 281 A CA -0.958 51.119 52.037 0.067 0.000 0.768 281 A CB 1.012 20.062 19.000 0.083 0.000 1.213 281 A HN 0.410 nan 8.150 nan 0.000 0.456 282 M N 1.781 121.321 119.600 -0.100 0.000 2.200 282 M HA 0.187 4.666 4.480 -0.000 0.000 0.265 282 M C 0.432 176.802 176.300 0.116 0.000 1.066 282 M CA 0.826 56.123 55.300 -0.005 0.000 1.127 282 M CB -0.162 32.434 32.600 -0.007 0.000 1.379 282 M HN 0.775 nan 8.290 nan 0.000 0.420 283 W N -0.771 120.500 121.300 -0.050 0.000 3.137 283 W HA 0.564 5.223 4.660 -0.000 0.000 0.324 283 W C -0.005 176.443 176.519 -0.119 0.000 1.253 283 W CA -0.780 56.530 57.345 -0.058 0.000 1.183 283 W CB 0.025 29.454 29.460 -0.052 0.000 1.424 283 W HN 0.509 nan 8.180 nan 0.000 0.566 284 G N 1.121 110.118 108.800 0.327 0.000 2.569 284 G HA2 -0.356 3.603 3.960 -0.000 0.000 0.259 284 G HA3 -0.356 3.603 3.960 -0.000 0.000 0.259 284 G C 0.058 175.017 174.900 0.098 0.000 1.263 284 G CA 1.155 46.377 45.100 0.204 0.000 0.928 284 G HN 1.595 nan 8.290 nan 0.000 0.572 285 H N -0.606 118.519 119.070 0.092 0.000 2.899 285 H HA -0.166 4.390 4.556 -0.000 0.000 0.282 285 H C 1.138 176.530 175.328 0.105 0.000 1.198 285 H CA 1.017 57.127 56.048 0.103 0.000 1.140 285 H CB -0.701 29.091 29.762 0.050 0.000 1.317 285 H HN 0.714 nan 8.280 nan 0.000 0.375 286 K N 1.732 122.261 120.400 0.216 0.000 2.484 286 K HA 0.117 4.437 4.320 -0.000 0.000 0.280 286 K C -0.121 176.560 176.600 0.136 0.000 1.013 286 K CA 0.190 56.566 56.287 0.148 0.000 1.029 286 K CB 0.552 33.125 32.500 0.122 0.000 0.902 286 K HN 0.122 nan 8.250 nan 0.000 0.481 287 S N 2.437 118.188 115.700 0.086 0.000 2.549 287 S HA 0.183 4.653 4.470 -0.000 0.000 0.279 287 S C -0.133 174.504 174.600 0.063 0.000 1.321 287 S CA -0.751 57.484 58.200 0.058 0.000 1.054 287 S CB 0.804 64.015 63.200 0.017 0.000 0.899 287 S HN 0.492 nan 8.310 nan 0.000 0.497 288 V N 0.000 119.952 119.914 0.064 0.000 2.409 288 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 288 V CA 0.000 62.333 62.300 0.055 0.000 1.235 288 V CB 0.000 31.871 31.823 0.080 0.000 1.184 288 V HN 0.000 nan 8.190 nan 0.000 0.556