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 2c5y_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIXXXXX XXGVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLR 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 0.000 176.250 176.300 -0.084 0.000 1.140 1 M CA 0.000 55.162 55.300 -0.230 0.000 0.988 1 M CB 0.000 32.354 32.600 -0.411 0.000 1.302 2 E N 1.183 121.339 120.200 -0.074 0.000 2.160 2 E HA -0.125 4.223 4.350 -0.003 0.000 0.195 2 E C 0.887 177.409 176.600 -0.130 0.000 0.991 2 E CA 1.848 58.200 56.400 -0.080 0.000 0.810 2 E CB -0.109 29.547 29.700 -0.073 0.000 0.742 2 E HN 0.614 nan 8.360 nan 0.000 0.466 3 N N -0.742 117.842 118.700 -0.193 0.000 2.521 3 N HA 0.062 4.800 4.740 -0.003 0.000 0.188 3 N C -0.732 174.284 175.510 -0.824 0.000 1.146 3 N CA 0.341 53.107 53.050 -0.475 0.000 0.893 3 N CB 0.190 38.319 38.487 -0.597 0.000 0.975 3 N HN 0.041 nan 8.380 nan 0.000 0.451 4 F N 0.269 120.146 119.950 -0.121 0.000 2.529 4 F HA 0.320 4.845 4.527 -0.003 0.000 0.320 4 F C 0.181 175.918 175.800 -0.105 0.000 1.118 4 F CA -1.140 56.792 58.000 -0.113 0.000 0.915 4 F CB 1.598 40.513 39.000 -0.142 0.000 1.161 4 F HN -0.208 nan 8.300 nan 0.000 0.445 5 Q N 4.293 124.121 119.800 0.048 0.000 2.361 5 Q HA 0.200 4.538 4.340 -0.003 0.000 0.250 5 Q C -0.560 175.466 176.000 0.044 0.000 1.023 5 Q CA -0.529 55.289 55.803 0.025 0.000 0.915 5 Q CB 0.475 29.210 28.738 -0.005 0.000 1.238 5 Q HN 0.514 nan 8.270 nan 0.000 0.451 6 K N 2.445 122.852 120.400 0.010 0.000 2.466 6 K HA -0.089 4.229 4.320 -0.003 0.000 0.278 6 K C 0.679 177.309 176.600 0.050 0.000 1.048 6 K CA -0.027 56.269 56.287 0.014 0.000 1.088 6 K CB 0.778 33.235 32.500 -0.072 0.000 0.884 6 K HN 0.526 nan 8.250 nan 0.000 0.478 7 V N 2.092 122.043 119.914 0.062 0.000 3.379 7 V HA 0.064 4.182 4.120 -0.003 0.000 0.249 7 V C -0.298 175.834 176.094 0.062 0.000 1.184 7 V CA 1.070 63.390 62.300 0.033 0.000 1.106 7 V CB -0.204 31.605 31.823 -0.023 0.000 0.826 7 V HN 0.956 nan 8.190 nan 0.000 0.465 8 E N -0.567 119.699 120.200 0.110 0.000 2.401 8 E HA 0.309 4.657 4.350 -0.003 0.000 0.283 8 E C -1.265 175.402 176.600 0.111 0.000 1.053 8 E CA -0.823 55.645 56.400 0.112 0.000 0.842 8 E CB 0.791 30.523 29.700 0.054 0.000 1.222 8 E HN 0.076 nan 8.360 nan 0.000 0.429 9 K N 2.421 122.826 120.400 0.007 0.000 2.412 9 K HA 0.159 4.477 4.320 -0.003 0.000 0.284 9 K C 0.710 177.234 176.600 -0.126 0.000 1.046 9 K CA 0.133 56.253 56.287 -0.278 0.000 0.999 9 K CB 0.380 32.675 32.500 -0.342 0.000 0.941 9 K HN 0.673 nan 8.250 nan 0.000 0.474 10 I N -0.100 120.399 120.570 -0.119 0.000 4.035 10 I HA 0.333 4.501 4.170 -0.003 0.000 0.321 10 I C 0.650 176.744 176.117 -0.038 0.000 1.289 10 I CA -0.300 60.994 61.300 -0.011 0.000 1.236 10 I CB 0.817 38.874 38.000 0.096 0.000 1.076 10 I HN 0.551 nan 8.210 nan 0.000 0.418 11 G N 0.937 109.683 108.800 -0.090 0.000 2.506 11 G HA2 0.503 4.461 3.960 -0.003 0.000 0.292 11 G HA3 0.503 4.461 3.960 -0.003 0.000 0.292 11 G C -1.992 172.872 174.900 -0.060 0.000 1.425 11 G CA -0.572 44.492 45.100 -0.060 0.000 0.788 11 G HN 0.185 nan 8.290 nan 0.000 0.490 12 E N -0.675 119.520 120.200 -0.009 0.000 2.263 12 E HA 0.541 4.889 4.350 -0.003 0.000 0.268 12 E C 0.100 176.741 176.600 0.068 0.000 0.884 12 E CA -0.828 55.624 56.400 0.086 0.000 0.766 12 E CB 2.445 32.214 29.700 0.114 0.000 1.196 12 E HN 0.716 nan 8.360 nan 0.000 0.416 13 G N 0.664 109.505 108.800 0.069 0.000 2.557 13 G HA2 0.175 4.132 3.960 -0.003 0.000 0.302 13 G HA3 0.175 4.132 3.960 -0.003 0.000 0.302 13 G C 0.730 175.621 174.900 -0.016 0.000 1.311 13 G CA -0.260 44.833 45.100 -0.012 0.000 1.030 13 G HN 0.412 nan 8.290 nan 0.000 0.509 14 T N -0.552 113.889 114.554 -0.189 0.000 2.746 14 T HA -0.114 4.234 4.350 -0.003 0.000 0.267 14 T C 1.881 176.397 174.700 -0.308 0.000 1.039 14 T CA 1.655 63.558 62.100 -0.329 0.000 1.142 14 T CB -0.276 68.207 68.868 -0.640 0.000 0.866 14 T HN 0.404 nan 8.240 nan 0.000 0.444 15 Y N 0.937 121.162 120.300 -0.125 0.000 2.343 15 Y HA 0.453 5.001 4.550 -0.003 0.000 0.294 15 Y C 1.658 177.268 175.900 -0.483 0.000 1.122 15 Y CA -0.116 57.814 58.100 -0.283 0.000 1.173 15 Y CB -0.125 38.146 38.460 -0.315 0.000 1.077 15 Y HN 0.297 nan 8.280 nan 0.000 0.542 16 G N -1.203 107.338 108.800 -0.431 0.000 2.600 16 G HA2 0.429 4.387 3.960 -0.003 0.000 0.293 16 G HA3 0.429 4.387 3.960 -0.003 0.000 0.293 16 G C -1.904 172.654 174.900 -0.570 0.000 1.408 16 G CA -0.469 44.189 45.100 -0.735 0.000 0.782 16 G HN -0.044 nan 8.290 nan 0.000 0.482 17 V N 0.040 119.725 119.914 -0.383 0.000 2.567 17 V HA 0.694 4.812 4.120 -0.003 0.000 0.289 17 V C -0.211 175.908 176.094 0.041 0.000 1.049 17 V CA -0.529 61.728 62.300 -0.071 0.000 0.969 17 V CB 1.300 33.128 31.823 0.008 0.000 0.995 17 V HN 0.667 nan 8.190 nan 0.000 0.471 18 V N 7.819 127.716 119.914 -0.028 0.000 2.432 18 V HA 0.432 4.550 4.120 -0.003 0.000 0.275 18 V C -0.572 175.487 176.094 -0.058 0.000 1.043 18 V CA -0.273 62.060 62.300 0.055 0.000 0.925 18 V CB 0.507 32.358 31.823 0.047 0.000 0.985 18 V HN 0.859 nan 8.190 nan 0.000 0.466 19 Y N 2.558 122.900 120.300 0.071 0.000 2.409 19 Y HA 0.453 5.001 4.550 -0.003 0.000 0.339 19 Y C 0.435 176.376 175.900 0.067 0.000 1.033 19 Y CA -0.999 57.138 58.100 0.061 0.000 1.094 19 Y CB 1.592 40.076 38.460 0.040 0.000 1.210 19 Y HN 0.500 nan 8.280 nan 0.000 0.456 20 K N 2.205 122.712 120.400 0.179 0.000 2.401 20 K HA 0.569 4.887 4.320 -0.003 0.000 0.278 20 K C -0.781 175.833 176.600 0.023 0.000 1.018 20 K CA 0.099 56.399 56.287 0.021 0.000 0.981 20 K CB 0.257 32.644 32.500 -0.188 0.000 0.933 20 K HN 0.844 nan 8.250 nan 0.000 0.477 21 A N 3.992 126.804 122.820 -0.015 0.000 2.583 21 A HA 0.597 4.915 4.320 -0.003 0.000 0.289 21 A C -1.457 176.160 177.584 0.055 0.000 1.151 21 A CA -0.894 51.168 52.037 0.043 0.000 0.695 21 A CB 1.472 20.525 19.000 0.089 0.000 1.290 21 A HN 0.782 nan 8.150 nan 0.000 0.419 22 R N 0.906 121.471 120.500 0.107 0.000 2.439 22 R HA 0.321 4.659 4.340 -0.003 0.000 0.310 22 R C -0.719 175.629 176.300 0.080 0.000 0.955 22 R CA -0.608 55.530 56.100 0.064 0.000 0.853 22 R CB 0.919 31.214 30.300 -0.008 0.000 1.171 22 R HN 0.779 nan 8.270 nan 0.000 0.449 23 N N 3.567 122.309 118.700 0.069 0.000 2.394 23 N HA -0.082 4.656 4.740 -0.003 0.000 0.277 23 N C 0.088 175.473 175.510 -0.209 0.000 1.346 23 N CA 0.682 53.623 53.050 -0.182 0.000 0.910 23 N CB 0.718 39.154 38.487 -0.085 0.000 1.201 23 N HN 0.627 nan 8.380 nan 0.000 0.488 24 K N 2.748 122.967 120.400 -0.302 0.000 2.520 24 K HA -0.117 4.200 4.320 -0.003 0.000 0.197 24 K C 1.137 177.636 176.600 -0.168 0.000 1.043 24 K CA 0.671 56.837 56.287 -0.202 0.000 0.944 24 K CB 0.330 32.705 32.500 -0.208 0.000 0.770 24 K HN 0.545 nan 8.250 nan 0.000 0.480 25 L N -0.911 120.202 121.223 -0.185 0.000 2.546 25 L HA -0.064 4.273 4.340 -0.003 0.000 0.182 25 L C 2.040 178.859 176.870 -0.084 0.000 1.167 25 L CA 0.606 55.372 54.840 -0.124 0.000 0.845 25 L CB -0.099 41.884 42.059 -0.126 0.000 1.134 25 L HN 0.087 nan 8.230 nan 0.000 0.500 26 T N -1.678 112.830 114.554 -0.077 0.000 3.118 26 T HA -0.090 4.258 4.350 -0.003 0.000 0.269 26 T C 1.521 176.204 174.700 -0.029 0.000 1.166 26 T CA 0.443 62.519 62.100 -0.040 0.000 1.073 26 T CB -1.231 67.626 68.868 -0.019 0.000 0.884 26 T HN 0.502 nan 8.240 nan 0.000 0.550 27 G N 1.325 110.100 108.800 -0.042 0.000 2.437 27 G HA2 -0.333 3.624 3.960 -0.003 0.000 0.349 27 G HA3 -0.333 3.624 3.960 -0.003 0.000 0.349 27 G C 0.120 175.014 174.900 -0.010 0.000 0.829 27 G CA 0.746 45.826 45.100 -0.033 0.000 0.758 27 G HN 0.748 nan 8.290 nan 0.000 0.506 28 E N -0.357 119.848 120.200 0.008 0.000 2.452 28 E HA 0.306 4.654 4.350 -0.003 0.000 0.261 28 E C 0.815 177.445 176.600 0.050 0.000 0.987 28 E CA 0.217 56.641 56.400 0.039 0.000 0.926 28 E CB 0.812 30.548 29.700 0.060 0.000 0.934 28 E HN 0.682 nan 8.360 nan 0.000 0.452 29 V N 3.405 123.333 119.914 0.024 0.000 2.539 29 V HA 0.755 4.873 4.120 -0.003 0.000 0.292 29 V C -0.037 176.088 176.094 0.051 0.000 1.045 29 V CA -0.296 61.986 62.300 -0.031 0.000 0.945 29 V CB 1.127 32.819 31.823 -0.219 0.000 0.993 29 V HN 0.549 nan 8.190 nan 0.000 0.464 30 V N 1.161 121.121 119.914 0.076 0.000 3.181 30 V HA 1.022 5.140 4.120 -0.003 0.000 0.308 30 V C -0.010 176.219 176.094 0.225 0.000 1.214 30 V CA -0.581 61.827 62.300 0.181 0.000 1.053 30 V CB 1.424 33.333 31.823 0.144 0.000 1.069 30 V HN 1.755 nan 8.190 nan 0.000 0.441 31 A N 2.146 125.152 122.820 0.309 0.000 2.260 31 A HA 0.800 5.118 4.320 -0.003 0.000 0.314 31 A C -0.661 177.052 177.584 0.215 0.000 1.257 31 A CA -0.551 51.676 52.037 0.316 0.000 0.871 31 A CB 0.700 19.898 19.000 0.331 0.000 1.166 31 A HN 1.021 nan 8.150 nan 0.000 0.522 32 L N 2.999 124.310 121.223 0.147 0.000 2.276 32 L HA 0.384 4.722 4.340 -0.003 0.000 0.286 32 L C 0.042 177.017 176.870 0.176 0.000 1.024 32 L CA -0.402 54.459 54.840 0.035 0.000 0.826 32 L CB 1.228 43.239 42.059 -0.080 0.000 1.211 32 L HN 0.815 nan 8.230 nan 0.000 0.422 33 K N 5.278 125.778 120.400 0.166 0.000 2.253 33 K HA 0.240 4.558 4.320 -0.003 0.000 0.277 33 K C -0.504 176.150 176.600 0.089 0.000 1.053 33 K CA -0.583 55.808 56.287 0.172 0.000 0.892 33 K CB 0.876 33.525 32.500 0.248 0.000 1.102 33 K HN 0.332 nan 8.250 nan 0.000 0.469 34 K N 5.709 126.150 120.400 0.069 0.000 2.264 34 K HA 0.278 4.596 4.320 -0.003 0.000 0.277 34 K C -0.513 175.962 176.600 -0.208 0.000 1.067 34 K CA -0.464 55.771 56.287 -0.086 0.000 0.900 34 K CB 0.617 33.161 32.500 0.074 0.000 1.124 34 K HN 0.609 nan 8.250 nan 0.000 0.469 44 V N 2.177 122.132 119.914 0.068 0.000 2.795 44 V HA -0.028 4.090 4.120 -0.003 0.000 0.298 44 V C -1.417 174.659 176.094 -0.030 0.000 1.107 44 V CA 0.200 62.474 62.300 -0.043 0.000 1.270 44 V CB 0.557 32.325 31.823 -0.092 0.000 0.831 44 V HN 0.511 nan 8.190 nan 0.000 0.473 45 P HA 0.049 nan 4.420 nan 0.000 0.260 45 P C 0.575 177.865 177.300 -0.017 0.000 1.207 45 P CA 0.288 63.400 63.100 0.019 0.000 0.780 45 P CB 0.308 32.031 31.700 0.038 0.000 0.789 46 S N 0.666 116.355 115.700 -0.017 0.000 2.607 46 S HA -0.081 4.387 4.470 -0.003 0.000 0.224 46 S C 1.371 175.936 174.600 -0.058 0.000 0.969 46 S CA 0.542 58.719 58.200 -0.039 0.000 0.927 46 S CB -0.977 62.221 63.200 -0.004 0.000 0.772 46 S HN 0.406 nan 8.310 nan 0.000 0.533 47 T N 2.199 116.716 114.554 -0.061 0.000 2.833 47 T HA -0.022 4.326 4.350 -0.003 0.000 0.269 47 T C 2.125 176.741 174.700 -0.139 0.000 1.054 47 T CA 1.113 63.164 62.100 -0.082 0.000 1.135 47 T CB -0.612 68.210 68.868 -0.076 0.000 0.869 47 T HN 0.578 nan 8.240 nan 0.000 0.466 48 A N 2.674 125.389 122.820 -0.175 0.000 1.841 48 A HA -0.074 4.244 4.320 -0.003 0.000 0.216 48 A C 2.313 179.749 177.584 -0.246 0.000 1.199 48 A CA 1.516 53.370 52.037 -0.305 0.000 0.621 48 A CB -0.859 17.983 19.000 -0.265 0.000 0.835 48 A HN 0.410 nan 8.150 nan 0.000 0.445 49 I N -0.181 120.281 120.570 -0.181 0.000 2.143 49 I HA -0.331 3.837 4.170 -0.003 0.000 0.245 49 I C 2.607 178.662 176.117 -0.103 0.000 1.068 49 I CA 2.156 63.368 61.300 -0.147 0.000 1.326 49 I CB -1.498 36.421 38.000 -0.135 0.000 1.028 49 I HN 0.397 nan 8.210 nan 0.000 0.412 50 R N 0.323 120.770 120.500 -0.089 0.000 2.066 50 R HA -0.141 4.197 4.340 -0.003 0.000 0.232 50 R C 2.162 178.417 176.300 -0.076 0.000 1.131 50 R CA 1.068 57.129 56.100 -0.064 0.000 0.955 50 R CB -0.173 30.096 30.300 -0.052 0.000 0.851 50 R HN 0.347 nan 8.270 nan 0.000 0.432 51 E N 0.499 120.633 120.200 -0.110 0.000 2.216 51 E HA -0.017 4.331 4.350 -0.003 0.000 0.192 51 E C 1.971 178.506 176.600 -0.107 0.000 0.988 51 E CA 0.649 56.984 56.400 -0.108 0.000 0.834 51 E CB 0.042 29.666 29.700 -0.126 0.000 0.772 51 E HN 0.342 nan 8.360 nan 0.000 0.479 52 I N 0.494 120.983 120.570 -0.135 0.000 2.235 52 I HA -0.188 3.980 4.170 -0.003 0.000 0.241 52 I C 1.944 178.029 176.117 -0.054 0.000 1.085 52 I CA 0.696 61.938 61.300 -0.097 0.000 1.378 52 I CB -0.341 37.587 38.000 -0.121 0.000 1.076 52 I HN -0.006 nan 8.210 nan 0.000 0.415 53 S N 1.266 116.932 115.700 -0.056 0.000 2.407 53 S HA -0.197 4.271 4.470 -0.003 0.000 0.235 53 S C 1.978 176.563 174.600 -0.026 0.000 1.036 53 S CA 1.263 59.442 58.200 -0.035 0.000 1.013 53 S CB -0.455 62.728 63.200 -0.027 0.000 0.820 53 S HN 0.371 nan 8.310 nan 0.000 0.476 54 L N 0.624 121.829 121.223 -0.031 0.000 2.265 54 L HA -0.063 4.275 4.340 -0.003 0.000 0.215 54 L C 1.801 178.661 176.870 -0.016 0.000 1.117 54 L CA 0.916 55.743 54.840 -0.022 0.000 0.782 54 L CB -0.441 41.602 42.059 -0.027 0.000 0.914 54 L HN 0.347 nan 8.230 nan 0.000 0.441 55 L N -0.834 120.381 121.223 -0.013 0.000 2.554 55 L HA -0.091 4.247 4.340 -0.003 0.000 0.226 55 L C 2.222 179.099 176.870 0.011 0.000 1.137 55 L CA 0.397 55.235 54.840 -0.004 0.000 0.863 55 L CB -0.242 41.837 42.059 0.033 0.000 0.985 55 L HN 0.170 nan 8.230 nan 0.000 0.451 56 K N -0.175 120.228 120.400 0.005 0.000 2.362 56 K HA -0.130 4.188 4.320 -0.003 0.000 0.200 56 K C 1.402 178.011 176.600 0.015 0.000 1.046 56 K CA 0.647 56.939 56.287 0.010 0.000 0.952 56 K CB 0.186 32.685 32.500 -0.002 0.000 0.753 56 K HN 0.063 nan 8.250 nan 0.000 0.466 57 E N 0.566 120.773 120.200 0.012 0.000 2.481 57 E HA 0.035 4.383 4.350 -0.003 0.000 0.198 57 E C -0.379 176.238 176.600 0.028 0.000 1.027 57 E CA -0.089 56.324 56.400 0.022 0.000 0.900 57 E CB 0.235 29.950 29.700 0.025 0.000 0.993 57 E HN 0.039 nan 8.360 nan 0.000 0.482 58 L N 2.125 123.354 121.223 0.009 0.000 2.395 58 L HA 0.203 4.541 4.340 -0.003 0.000 0.268 58 L C -0.773 176.158 176.870 0.101 0.000 1.223 58 L CA 0.276 55.134 54.840 0.029 0.000 1.093 58 L CB -0.558 41.441 42.059 -0.101 0.000 1.349 58 L HN -0.127 nan 8.230 nan 0.000 0.427 59 N N 2.327 121.076 118.700 0.082 0.000 2.408 59 N HA 0.464 5.202 4.740 -0.003 0.000 0.280 59 N C -1.291 174.015 175.510 -0.340 0.000 1.002 59 N CA -0.665 52.344 53.050 -0.068 0.000 0.907 59 N CB 0.913 39.367 38.487 -0.055 0.000 1.161 59 N HN 0.523 nan 8.380 nan 0.000 0.488 60 H N 1.573 120.391 119.070 -0.420 0.000 3.079 60 H HA 0.253 4.807 4.556 -0.003 0.000 0.356 60 H C -2.238 172.915 175.328 -0.291 0.000 1.221 60 H CA -1.529 54.159 56.048 -0.600 0.000 1.185 60 H CB 1.891 31.082 29.762 -0.952 0.000 1.882 60 H HN 0.282 nan 8.280 nan 0.000 0.543 61 P HA -0.066 nan 4.420 nan 0.000 0.223 61 P C -0.229 177.028 177.300 -0.071 0.000 1.144 61 P CA 1.266 64.180 63.100 -0.310 0.000 0.783 61 P CB 0.198 31.681 31.700 -0.361 0.000 0.771 62 N N -1.146 117.672 118.700 0.196 0.000 2.275 62 N HA 0.228 4.966 4.740 -0.003 0.000 0.236 62 N C -0.176 175.411 175.510 0.128 0.000 1.154 62 N CA -0.168 52.962 53.050 0.133 0.000 0.866 62 N CB 0.308 38.869 38.487 0.123 0.000 1.093 62 N HN 0.099 nan 8.380 nan 0.000 0.515 63 I N 1.243 121.897 120.570 0.141 0.000 2.362 63 I HA 0.215 4.383 4.170 -0.003 0.000 0.289 63 I C -0.009 176.166 176.117 0.098 0.000 0.994 63 I CA -1.040 60.354 61.300 0.156 0.000 1.158 63 I CB 1.810 39.911 38.000 0.169 0.000 1.315 63 I HN -0.206 nan 8.210 nan 0.000 0.451 64 V N 7.027 126.988 119.914 0.080 0.000 2.486 64 V HA -0.115 4.003 4.120 -0.003 0.000 0.290 64 V C 0.860 177.049 176.094 0.158 0.000 0.991 64 V CA 0.246 62.572 62.300 0.043 0.000 1.142 64 V CB -0.211 31.548 31.823 -0.107 0.000 0.926 64 V HN 0.680 nan 8.190 nan 0.000 0.472 65 K N 4.531 125.018 120.400 0.145 0.000 2.484 65 K HA 0.066 4.384 4.320 -0.003 0.000 0.280 65 K C -0.305 176.476 176.600 0.301 0.000 1.013 65 K CA -0.549 55.838 56.287 0.166 0.000 1.029 65 K CB 0.335 32.893 32.500 0.097 0.000 0.902 65 K HN 0.524 nan 8.250 nan 0.000 0.481 66 L N 7.089 128.463 121.223 0.252 0.000 2.282 66 L HA 0.167 4.505 4.340 -0.003 0.000 0.287 66 L C 0.123 176.986 176.870 -0.011 0.000 1.075 66 L CA 0.292 55.201 54.840 0.116 0.000 0.839 66 L CB 0.519 42.635 42.059 0.096 0.000 1.219 66 L HN 0.789 nan 8.230 nan 0.000 0.434 67 L N 2.854 124.050 121.223 -0.045 0.000 2.127 67 L HA 0.264 4.602 4.340 -0.003 0.000 0.203 67 L C 0.315 177.165 176.870 -0.034 0.000 1.080 67 L CA 0.649 55.483 54.840 -0.010 0.000 0.768 67 L CB -0.243 41.834 42.059 0.031 0.000 0.924 67 L HN 0.553 nan 8.230 nan 0.000 0.444 68 D N -1.720 118.626 120.400 -0.090 0.000 2.583 68 D HA 0.510 5.148 4.640 -0.003 0.000 0.248 68 D C -1.271 174.963 176.300 -0.109 0.000 1.209 68 D CA -0.254 53.710 54.000 -0.060 0.000 0.848 68 D CB 3.506 44.312 40.800 0.012 0.000 1.431 68 D HN -0.360 nan 8.370 nan 0.000 0.436 69 V N 1.302 121.188 119.914 -0.047 0.000 2.680 69 V HA 0.599 4.717 4.120 -0.003 0.000 0.309 69 V C -0.274 175.849 176.094 0.047 0.000 1.052 69 V CA -0.608 61.676 62.300 -0.027 0.000 0.908 69 V CB 2.052 33.861 31.823 -0.024 0.000 1.001 69 V HN 0.389 nan 8.190 nan 0.000 0.431 70 I N 3.533 124.169 120.570 0.109 0.000 2.534 70 I HA 0.371 4.539 4.170 -0.003 0.000 0.286 70 I C -0.770 175.510 176.117 0.272 0.000 1.094 70 I CA -0.349 61.062 61.300 0.185 0.000 1.055 70 I CB 1.753 39.882 38.000 0.214 0.000 1.225 70 I HN 0.701 nan 8.210 nan 0.000 0.435 71 H N 6.095 125.221 119.070 0.094 0.000 2.638 71 H HA 0.539 5.093 4.556 -0.003 0.000 0.303 71 H C -1.268 174.109 175.328 0.082 0.000 1.034 71 H CA -0.398 55.687 56.048 0.061 0.000 1.225 71 H CB 0.976 30.755 29.762 0.028 0.000 1.394 71 H HN 0.615 nan 8.280 nan 0.000 0.477 72 T N 4.540 119.146 114.554 0.087 0.000 2.876 72 T HA 0.155 4.503 4.350 -0.003 0.000 0.289 72 T C 0.112 174.792 174.700 -0.034 0.000 1.014 72 T CA -0.929 61.172 62.100 0.002 0.000 0.986 72 T CB 2.438 71.376 68.868 0.117 0.000 1.021 72 T HN 0.811 nan 8.240 nan 0.000 0.458 73 E N 2.933 123.079 120.200 -0.090 0.000 3.521 73 E HA -0.353 3.995 4.350 -0.003 0.000 0.371 73 E C -0.155 176.408 176.600 -0.063 0.000 1.564 73 E CA 1.325 57.684 56.400 -0.070 0.000 1.834 73 E CB -1.317 28.379 29.700 -0.007 0.000 1.742 73 E HN 0.626 nan 8.360 nan 0.000 0.445 74 N N 2.433 121.136 118.700 0.005 0.000 2.441 74 N HA 0.142 4.880 4.740 -0.003 0.000 0.225 74 N C -0.609 174.921 175.510 0.034 0.000 1.208 74 N CA 0.422 53.500 53.050 0.048 0.000 0.847 74 N CB 0.132 38.642 38.487 0.037 0.000 1.121 74 N HN 0.159 nan 8.380 nan 0.000 0.479 75 K N 0.279 120.695 120.400 0.026 0.000 2.422 75 K HA 0.383 4.700 4.320 -0.003 0.000 0.251 75 K C -1.266 175.264 176.600 -0.115 0.000 0.933 75 K CA -0.660 55.547 56.287 -0.133 0.000 0.798 75 K CB 2.715 35.073 32.500 -0.237 0.000 1.238 75 K HN -0.047 nan 8.250 nan 0.000 0.428 76 L N 3.848 124.885 121.223 -0.311 0.000 2.343 76 L HA 0.439 4.777 4.340 -0.003 0.000 0.278 76 L C -1.571 175.027 176.870 -0.453 0.000 0.996 76 L CA -0.771 53.935 54.840 -0.224 0.000 0.831 76 L CB 0.833 42.804 42.059 -0.147 0.000 1.232 76 L HN 0.622 nan 8.230 nan 0.000 0.413 77 Y N 4.712 124.999 120.300 -0.022 0.000 2.330 77 Y HA 0.463 5.011 4.550 -0.004 0.000 0.336 77 Y C 0.079 175.900 175.900 -0.133 0.000 1.036 77 Y CA -0.593 57.455 58.100 -0.086 0.000 1.125 77 Y CB 1.627 40.014 38.460 -0.123 0.000 1.194 77 Y HN 0.343 nan 8.280 nan 0.000 0.469 78 L N 4.343 125.533 121.223 -0.055 0.000 2.307 78 L HA 0.620 4.958 4.340 -0.003 0.000 0.284 78 L C -0.871 175.759 176.870 -0.400 0.000 1.023 78 L CA -1.118 53.557 54.840 -0.274 0.000 0.810 78 L CB 1.489 43.363 42.059 -0.308 0.000 1.231 78 L HN 0.326 nan 8.230 nan 0.000 0.423 79 V N 3.657 123.278 119.914 -0.488 0.000 2.357 79 V HA 0.457 4.575 4.120 -0.003 0.000 0.284 79 V C -0.543 175.348 176.094 -0.338 0.000 1.018 79 V CA -0.336 61.759 62.300 -0.341 0.000 0.841 79 V CB 1.286 32.975 31.823 -0.223 0.000 0.991 79 V HN 0.386 nan 8.190 nan 0.000 0.437 80 F N 2.119 122.085 119.950 0.026 0.000 2.561 80 F HA 0.497 5.022 4.527 -0.003 0.000 0.321 80 F C 0.685 176.527 175.800 0.069 0.000 1.065 80 F CA -1.187 56.842 58.000 0.048 0.000 0.934 80 F CB 1.576 40.603 39.000 0.045 0.000 1.215 80 F HN 0.633 nan 8.300 nan 0.000 0.471 81 E N 1.076 121.440 120.200 0.275 0.000 2.437 81 E HA 0.066 4.413 4.350 -0.003 0.000 0.263 81 E C -1.113 175.602 176.600 0.191 0.000 1.030 81 E CA -0.238 56.276 56.400 0.191 0.000 0.934 81 E CB 0.614 30.390 29.700 0.127 0.000 0.943 81 E HN 0.422 nan 8.360 nan 0.000 0.444 82 F N 2.845 122.816 119.950 0.034 0.000 2.404 82 F HA 0.397 4.922 4.527 -0.003 0.000 0.345 82 F C -1.299 174.469 175.800 -0.052 0.000 1.110 82 F CA -0.874 57.109 58.000 -0.027 0.000 1.130 82 F CB 0.578 39.523 39.000 -0.092 0.000 1.129 82 F HN 0.368 nan 8.300 nan 0.000 0.500 83 L N 5.812 126.545 121.223 -0.817 0.000 2.333 83 L HA 0.342 4.680 4.340 -0.003 0.000 0.269 83 L C 0.329 176.636 176.870 -0.939 0.000 1.010 83 L CA -0.491 54.002 54.840 -0.577 0.000 0.818 83 L CB 1.729 43.616 42.059 -0.287 0.000 1.306 83 L HN 0.593 nan 8.230 nan 0.000 0.430 84 H N -0.809 117.949 119.070 -0.519 0.000 2.551 84 H HA 0.237 4.791 4.556 -0.004 0.000 0.266 84 H C -0.118 175.080 175.328 -0.217 0.000 0.964 84 H CA 0.277 56.112 56.048 -0.355 0.000 1.180 84 H CB 0.259 30.024 29.762 0.007 0.000 1.408 84 H HN 0.450 nan 8.280 nan 0.000 0.563 85 Q N 0.971 120.703 119.800 -0.113 0.000 2.377 85 Q HA 0.222 4.559 4.340 -0.003 0.000 0.279 85 Q C -1.536 174.394 176.000 -0.116 0.000 1.049 85 Q CA -1.074 54.684 55.803 -0.074 0.000 0.825 85 Q CB 2.084 30.814 28.738 -0.014 0.000 1.401 85 Q HN 0.287 nan 8.270 nan 0.000 0.404 86 D N 1.359 121.715 120.400 -0.074 0.000 2.340 86 D HA 0.094 4.732 4.640 -0.003 0.000 0.251 86 D C 0.726 177.012 176.300 -0.023 0.000 1.080 86 D CA -0.646 53.304 54.000 -0.084 0.000 0.971 86 D CB 0.863 41.609 40.800 -0.090 0.000 1.137 86 D HN 0.481 nan 8.370 nan 0.000 0.475 87 L N 0.715 121.907 121.223 -0.051 0.000 2.079 87 L HA -0.088 4.249 4.340 -0.003 0.000 0.210 87 L C 2.081 179.009 176.870 0.098 0.000 1.081 87 L CA 1.903 56.767 54.840 0.041 0.000 0.752 87 L CB -0.803 41.234 42.059 -0.037 0.000 0.896 87 L HN 0.665 nan 8.230 nan 0.000 0.433 88 K N -0.757 119.660 120.400 0.029 0.000 2.057 88 K HA -0.167 4.151 4.320 -0.003 0.000 0.207 88 K C 2.019 178.658 176.600 0.065 0.000 1.049 88 K CA 1.318 57.630 56.287 0.042 0.000 0.931 88 K CB 0.044 32.547 32.500 0.005 0.000 0.714 88 K HN 0.291 nan 8.250 nan 0.000 0.440 89 K N -0.153 120.291 120.400 0.074 0.000 2.057 89 K HA -0.144 4.173 4.320 -0.003 0.000 0.206 89 K C 2.081 178.763 176.600 0.136 0.000 1.050 89 K CA 1.051 57.388 56.287 0.085 0.000 0.935 89 K CB -0.427 32.118 32.500 0.075 0.000 0.715 89 K HN 0.155 nan 8.250 nan 0.000 0.439 90 F N 3.452 123.416 119.950 0.023 0.000 2.126 90 F HA -0.192 4.334 4.527 -0.002 0.000 0.299 90 F C 2.342 178.177 175.800 0.059 0.000 1.096 90 F CA 1.571 59.600 58.000 0.049 0.000 1.255 90 F CB -0.336 38.702 39.000 0.063 0.000 0.997 90 F HN -0.033 nan 8.300 nan 0.000 0.479 91 M N -1.164 118.442 119.600 0.010 0.000 2.200 91 M HA -0.093 4.385 4.480 -0.003 0.000 0.265 91 M C 1.409 177.664 176.300 -0.075 0.000 1.066 91 M CA 1.910 57.156 55.300 -0.089 0.000 1.127 91 M CB -0.972 31.641 32.600 0.022 0.000 1.379 91 M HN -0.074 nan 8.290 nan 0.000 0.420 92 D N 2.009 122.400 120.400 -0.015 0.000 2.117 92 D HA -0.057 4.581 4.640 -0.003 0.000 0.197 92 D C 2.247 178.525 176.300 -0.036 0.000 0.987 92 D CA 1.941 55.934 54.000 -0.011 0.000 0.829 92 D CB -0.337 40.472 40.800 0.016 0.000 0.961 92 D HN 0.561 nan 8.370 nan 0.000 0.460 93 A N 0.195 122.990 122.820 -0.041 0.000 2.234 93 A HA -0.072 4.246 4.320 -0.003 0.000 0.216 93 A C 1.448 178.959 177.584 -0.121 0.000 1.167 93 A CA 1.187 53.195 52.037 -0.048 0.000 0.698 93 A CB -0.065 18.944 19.000 0.014 0.000 0.779 93 A HN 0.173 nan 8.150 nan 0.000 0.475 94 S N -1.410 114.175 115.700 -0.193 0.000 2.941 94 S HA 0.505 4.973 4.470 -0.003 0.000 0.251 94 S C 1.357 175.883 174.600 -0.124 0.000 1.029 94 S CA 0.156 58.241 58.200 -0.191 0.000 1.062 94 S CB 0.420 63.416 63.200 -0.339 0.000 0.977 94 S HN 0.701 nan 8.310 nan 0.000 0.552 95 A N 2.031 124.802 122.820 -0.083 0.000 1.915 95 A HA -0.180 4.138 4.320 -0.003 0.000 0.220 95 A C 1.948 179.501 177.584 -0.052 0.000 1.198 95 A CA 1.765 53.770 52.037 -0.054 0.000 0.647 95 A CB -0.694 18.286 19.000 -0.034 0.000 0.825 95 A HN 0.449 nan 8.150 nan 0.000 0.456 96 L N -0.650 120.542 121.223 -0.051 0.000 2.093 96 L HA -0.085 4.253 4.340 -0.003 0.000 0.208 96 L C 2.483 179.326 176.870 -0.046 0.000 1.085 96 L CA 2.524 57.339 54.840 -0.041 0.000 0.755 96 L CB -0.469 41.570 42.059 -0.033 0.000 0.904 96 L HN 0.630 nan 8.230 nan 0.000 0.435 97 T N -4.060 110.459 114.554 -0.058 0.000 2.954 97 T HA 0.549 4.897 4.350 -0.003 0.000 0.252 97 T C 0.867 175.531 174.700 -0.060 0.000 0.983 97 T CA 0.170 62.236 62.100 -0.056 0.000 0.941 97 T CB 0.341 69.172 68.868 -0.062 0.000 1.141 97 T HN 0.372 nan 8.240 nan 0.000 0.500 98 G N 2.035 110.787 108.800 -0.079 0.000 2.716 98 G HA2 -0.105 3.853 3.960 -0.003 0.000 0.686 98 G HA3 -0.105 3.853 3.960 -0.003 0.000 0.686 98 G C -0.510 174.337 174.900 -0.089 0.000 1.337 98 G CA -0.871 44.182 45.100 -0.078 0.000 0.829 98 G HN 0.568 nan 8.290 nan 0.000 0.599 99 I N 3.353 123.872 120.570 -0.084 0.000 2.683 99 I HA 0.099 4.267 4.170 -0.003 0.000 0.286 99 I C -0.846 175.276 176.117 0.007 0.000 1.175 99 I CA -1.122 60.158 61.300 -0.034 0.000 1.429 99 I CB 0.364 38.401 38.000 0.062 0.000 1.371 99 I HN 0.384 nan 8.210 nan 0.000 0.569 100 P HA -0.064 nan 4.420 nan 0.000 0.272 100 P C 0.447 177.762 177.300 0.025 0.000 1.254 100 P CA -0.343 62.762 63.100 0.008 0.000 0.795 100 P CB 0.893 32.593 31.700 -0.001 0.000 1.022 101 L N 1.417 122.657 121.223 0.029 0.000 2.162 101 L HA 0.139 4.477 4.340 -0.003 0.000 0.205 101 L C -1.061 175.830 176.870 0.036 0.000 1.086 101 L CA 1.492 56.373 54.840 0.069 0.000 0.778 101 L CB -2.234 39.870 42.059 0.075 0.000 0.928 101 L HN 0.219 nan 8.230 nan 0.000 0.446 102 P HA -0.160 nan 4.420 nan 0.000 0.216 102 P C 1.963 179.212 177.300 -0.084 0.000 1.153 102 P CA 1.160 64.225 63.100 -0.058 0.000 0.848 102 P CB -0.048 31.618 31.700 -0.056 0.000 0.787 103 L N -0.731 120.428 121.223 -0.108 0.000 2.046 103 L HA -0.132 4.206 4.340 -0.003 0.000 0.208 103 L C 2.230 178.940 176.870 -0.267 0.000 1.077 103 L CA 1.628 56.312 54.840 -0.260 0.000 0.747 103 L CB -1.165 40.752 42.059 -0.235 0.000 0.896 103 L HN -0.140 nan 8.230 nan 0.000 0.432 104 I N -0.429 120.121 120.570 -0.033 0.000 2.118 104 I HA -0.404 3.763 4.170 -0.003 0.000 0.241 104 I C 2.573 178.787 176.117 0.161 0.000 1.070 104 I CA 1.939 63.320 61.300 0.135 0.000 1.327 104 I CB -0.527 37.621 38.000 0.246 0.000 1.034 104 I HN 0.298 nan 8.210 nan 0.000 0.405 105 K N 0.467 120.939 120.400 0.120 0.000 2.113 105 K HA -0.246 4.072 4.320 -0.003 0.000 0.208 105 K C 2.338 179.049 176.600 0.186 0.000 1.047 105 K CA 1.996 58.344 56.287 0.102 0.000 0.928 105 K CB -0.121 32.263 32.500 -0.193 0.000 0.716 105 K HN 0.208 nan 8.250 nan 0.000 0.446 106 S N -0.702 115.042 115.700 0.075 0.000 2.357 106 S HA -0.106 4.362 4.470 -0.003 0.000 0.221 106 S C 1.846 176.606 174.600 0.267 0.000 1.031 106 S CA 0.613 58.883 58.200 0.117 0.000 0.982 106 S CB -0.349 62.838 63.200 -0.022 0.000 0.853 106 S HN 0.377 nan 8.310 nan 0.000 0.458 107 Y N 1.467 121.828 120.300 0.103 0.000 2.128 107 Y HA -0.048 4.499 4.550 -0.004 0.000 0.284 107 Y C 2.356 178.290 175.900 0.057 0.000 1.154 107 Y CA 0.763 58.903 58.100 0.067 0.000 1.149 107 Y CB -1.326 37.175 38.460 0.069 0.000 0.976 107 Y HN 0.324 nan 8.280 nan 0.000 0.505 108 L N -0.877 120.499 121.223 0.255 0.000 2.056 108 L HA -0.172 4.166 4.340 -0.003 0.000 0.207 108 L C 2.202 179.130 176.870 0.097 0.000 1.078 108 L CA 1.411 56.328 54.840 0.130 0.000 0.749 108 L CB -1.256 40.820 42.059 0.028 0.000 0.901 108 L HN 0.104 nan 8.230 nan 0.000 0.433 109 F N 0.363 120.276 119.950 -0.061 0.000 2.126 109 F HA -0.269 4.256 4.527 -0.004 0.000 0.299 109 F C 2.477 178.143 175.800 -0.223 0.000 1.096 109 F CA 2.099 59.861 58.000 -0.397 0.000 1.255 109 F CB -0.285 38.499 39.000 -0.360 0.000 0.997 109 F HN 0.277 nan 8.300 nan 0.000 0.479 110 Q N -0.325 119.420 119.800 -0.091 0.000 2.096 110 Q HA -0.102 4.235 4.340 -0.003 0.000 0.197 110 Q C 2.398 178.315 176.000 -0.138 0.000 0.964 110 Q CA 1.378 57.114 55.803 -0.111 0.000 0.838 110 Q CB -0.178 28.592 28.738 0.053 0.000 0.906 110 Q HN 0.440 nan 8.270 nan 0.000 0.444 111 L N 0.415 121.581 121.223 -0.096 0.000 2.046 111 L HA -0.197 4.141 4.340 -0.003 0.000 0.208 111 L C 2.288 179.066 176.870 -0.153 0.000 1.077 111 L CA 0.935 55.712 54.840 -0.105 0.000 0.747 111 L CB -0.385 41.632 42.059 -0.070 0.000 0.896 111 L HN 0.261 nan 8.230 nan 0.000 0.432 112 L N -0.732 120.372 121.223 -0.198 0.000 2.083 112 L HA -0.248 4.090 4.340 -0.003 0.000 0.209 112 L C 2.717 179.418 176.870 -0.282 0.000 1.083 112 L CA 1.261 55.966 54.840 -0.225 0.000 0.752 112 L CB -0.464 41.446 42.059 -0.248 0.000 0.899 112 L HN 0.367 nan 8.230 nan 0.000 0.433 113 Q N -0.354 119.221 119.800 -0.374 0.000 2.050 113 Q HA -0.164 4.174 4.340 -0.003 0.000 0.202 113 Q C 2.347 178.117 176.000 -0.384 0.000 0.980 113 Q CA 1.488 57.090 55.803 -0.335 0.000 0.840 113 Q CB -0.506 28.054 28.738 -0.296 0.000 0.898 113 Q HN 0.611 nan 8.270 nan 0.000 0.424 114 G N 1.044 109.641 108.800 -0.340 0.000 2.513 114 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.219 114 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.219 114 G C 1.296 176.073 174.900 -0.205 0.000 1.160 114 G CA 0.829 45.728 45.100 -0.335 0.000 0.767 114 G HN 0.147 nan 8.290 nan 0.000 0.571 115 L N 0.996 122.097 121.223 -0.203 0.000 2.095 115 L HA 0.314 4.652 4.340 -0.003 0.000 0.204 115 L C 3.256 179.895 176.870 -0.385 0.000 1.080 115 L CA 1.397 56.041 54.840 -0.326 0.000 0.759 115 L CB -1.116 40.718 42.059 -0.375 0.000 0.914 115 L HN 0.287 nan 8.230 nan 0.000 0.439 116 A N -0.784 121.903 122.820 -0.221 0.000 1.903 116 A HA -0.332 3.986 4.320 -0.003 0.000 0.219 116 A C 2.304 179.882 177.584 -0.010 0.000 1.191 116 A CA 2.219 54.203 52.037 -0.089 0.000 0.638 116 A CB -1.127 17.830 19.000 -0.071 0.000 0.823 116 A HN 0.404 nan 8.150 nan 0.000 0.451 117 F N 0.424 120.245 119.950 -0.215 0.000 2.026 117 F HA -0.257 4.268 4.527 -0.004 0.000 0.296 117 F C 2.640 178.400 175.800 -0.066 0.000 1.133 117 F CA 1.799 59.710 58.000 -0.148 0.000 1.188 117 F CB -0.887 37.885 39.000 -0.381 0.000 0.968 117 F HN 0.327 nan 8.300 nan 0.000 0.476 118 C N 0.313 119.553 119.300 -0.100 0.000 2.385 118 C HA -0.273 4.185 4.460 -0.003 0.000 0.275 118 C C 2.724 177.725 174.990 0.019 0.000 1.207 118 C CA 1.551 60.465 59.018 -0.173 0.000 1.760 118 C CB -1.732 25.966 27.740 -0.071 0.000 2.051 118 C HN 0.555 nan 8.230 nan 0.000 0.467 119 H N 0.825 119.888 119.070 -0.012 0.000 2.423 119 H HA -0.059 4.494 4.556 -0.004 0.000 0.297 119 H C 2.491 177.805 175.328 -0.024 0.000 1.075 119 H CA 1.776 57.836 56.048 0.019 0.000 1.342 119 H CB -0.726 29.067 29.762 0.052 0.000 1.395 119 H HN 0.634 nan 8.280 nan 0.000 0.530 120 S N -0.263 115.475 115.700 0.064 0.000 2.555 120 S HA -0.112 4.356 4.470 -0.003 0.000 0.230 120 S C 1.003 175.495 174.600 -0.180 0.000 0.978 120 S CA 0.769 58.944 58.200 -0.043 0.000 0.934 120 S CB -0.216 62.951 63.200 -0.055 0.000 0.766 120 S HN 0.463 nan 8.310 nan 0.000 0.533 121 H N 0.485 119.422 119.070 -0.221 0.000 2.581 121 H HA 0.483 5.037 4.556 -0.004 0.000 0.275 121 H C 0.084 175.331 175.328 -0.135 0.000 1.126 121 H CA -0.455 55.450 56.048 -0.238 0.000 1.097 121 H CB 0.267 29.776 29.762 -0.422 0.000 1.626 121 H HN 0.257 nan 8.280 nan 0.000 0.565 122 R N -0.648 119.850 120.500 -0.003 0.000 3.516 122 R HA -0.128 4.210 4.340 -0.003 0.000 0.271 122 R C -1.051 175.277 176.300 0.046 0.000 1.098 122 R CA 0.551 56.660 56.100 0.014 0.000 0.732 122 R CB -2.239 28.055 30.300 -0.009 0.000 1.152 122 R HN 0.042 nan 8.270 nan 0.000 0.455 123 V N 1.500 121.461 119.914 0.077 0.000 2.459 123 V HA 0.578 4.696 4.120 -0.003 0.000 0.295 123 V C 0.176 176.435 176.094 0.275 0.000 1.029 123 V CA -0.840 61.523 62.300 0.105 0.000 0.874 123 V CB 1.527 33.334 31.823 -0.025 0.000 0.985 123 V HN 0.217 nan 8.190 nan 0.000 0.438 124 L N 1.178 122.586 121.223 0.307 0.000 2.319 124 L HA 0.667 5.005 4.340 -0.003 0.000 0.267 124 L C 0.895 178.065 176.870 0.501 0.000 1.011 124 L CA -0.416 54.682 54.840 0.430 0.000 0.818 124 L CB 0.776 42.994 42.059 0.266 0.000 1.316 124 L HN 0.535 nan 8.230 nan 0.000 0.432 125 H N 0.256 119.535 119.070 0.349 0.000 2.329 125 H HA 0.178 4.732 4.556 -0.003 0.000 0.306 125 H C 1.450 176.822 175.328 0.073 0.000 1.062 125 H CA 1.492 57.568 56.048 0.047 0.000 1.364 125 H CB 0.305 29.860 29.762 -0.345 0.000 1.409 125 H HN 0.734 nan 8.280 nan 0.000 0.519 126 R N -0.648 120.041 120.500 0.315 0.000 3.590 126 R HA -0.183 4.155 4.340 -0.003 0.000 0.463 126 R C -0.748 175.673 176.300 0.202 0.000 0.657 126 R CA 1.476 57.684 56.100 0.180 0.000 1.512 126 R CB -1.711 28.694 30.300 0.175 0.000 2.154 126 R HN 0.522 nan 8.270 nan 0.000 0.409 127 D N 0.706 121.368 120.400 0.436 0.000 2.895 127 D HA 0.296 4.934 4.640 -0.003 0.000 0.350 127 D C -0.016 176.242 176.300 -0.070 0.000 1.389 127 D CA -0.198 53.940 54.000 0.231 0.000 0.812 127 D CB 0.109 41.061 40.800 0.253 0.000 1.164 127 D HN 0.183 nan 8.370 nan 0.000 0.455 128 L N 1.541 122.575 121.223 -0.314 0.000 2.485 128 L HA 0.205 4.543 4.340 -0.003 0.000 0.275 128 L C 0.592 177.249 176.870 -0.356 0.000 1.207 128 L CA 0.572 55.094 54.840 -0.530 0.000 0.855 128 L CB 0.465 42.296 42.059 -0.381 0.000 1.114 128 L HN 0.156 nan 8.230 nan 0.000 0.485 129 K N 1.804 121.921 120.400 -0.471 0.000 2.639 129 K HA 0.276 4.594 4.320 -0.003 0.000 0.279 129 K C -2.853 173.441 176.600 -0.511 0.000 0.976 129 K CA -1.345 54.518 56.287 -0.707 0.000 0.861 129 K CB 1.268 33.495 32.500 -0.456 0.000 1.436 129 K HN -0.029 nan 8.250 nan 0.000 0.400 130 P HA -0.203 nan 4.420 nan 0.000 0.220 130 P C 0.539 177.725 177.300 -0.191 0.000 1.144 130 P CA 1.376 64.322 63.100 -0.256 0.000 0.800 130 P CB 0.167 31.783 31.700 -0.140 0.000 0.772 131 Q N -0.502 119.183 119.800 -0.192 0.000 2.297 131 Q HA -0.086 4.252 4.340 -0.003 0.000 0.204 131 Q C 0.854 176.765 176.000 -0.147 0.000 0.962 131 Q CA 1.134 56.854 55.803 -0.138 0.000 0.879 131 Q CB -1.060 27.607 28.738 -0.120 0.000 0.947 131 Q HN 0.483 nan 8.270 nan 0.000 0.462 132 N N -0.072 118.519 118.700 -0.183 0.000 2.380 132 N HA 0.172 4.910 4.740 -0.003 0.000 0.255 132 N C -0.970 174.414 175.510 -0.210 0.000 1.158 132 N CA -0.025 52.919 53.050 -0.177 0.000 0.878 132 N CB 0.085 38.499 38.487 -0.121 0.000 1.138 132 N HN 0.050 nan 8.380 nan 0.000 0.509 133 L N 0.409 121.507 121.223 -0.209 0.000 2.349 133 L HA 0.548 4.886 4.340 -0.003 0.000 0.278 133 L C -0.738 176.001 176.870 -0.217 0.000 0.996 133 L CA -0.845 53.862 54.840 -0.221 0.000 0.825 133 L CB 1.706 43.627 42.059 -0.230 0.000 1.243 133 L HN -0.009 nan 8.230 nan 0.000 0.412 134 L N 5.132 126.219 121.223 -0.227 0.000 2.346 134 L HA 0.692 5.030 4.340 -0.003 0.000 0.276 134 L C -0.344 176.374 176.870 -0.254 0.000 1.006 134 L CA -0.755 53.949 54.840 -0.228 0.000 0.817 134 L CB 2.174 44.099 42.059 -0.225 0.000 1.272 134 L HN 0.564 nan 8.230 nan 0.000 0.421 135 I N -0.152 120.265 120.570 -0.256 0.000 2.646 135 I HA 0.677 4.845 4.170 -0.003 0.000 0.299 135 I C -0.920 175.083 176.117 -0.190 0.000 1.036 135 I CA -0.567 60.559 61.300 -0.289 0.000 1.074 135 I CB 2.118 39.871 38.000 -0.413 0.000 1.258 135 I HN 0.655 nan 8.210 nan 0.000 0.430 136 N N 1.544 120.159 118.700 -0.143 0.000 3.002 136 N HA 0.405 5.143 4.740 -0.003 0.000 0.331 136 N C 0.295 175.744 175.510 -0.102 0.000 1.384 136 N CA -0.202 52.792 53.050 -0.093 0.000 0.780 136 N CB 0.658 39.118 38.487 -0.045 0.000 1.492 136 N HN 0.709 nan 8.380 nan 0.000 0.608 137 T N -3.602 110.893 114.554 -0.100 0.000 3.107 137 T HA 0.221 4.569 4.350 -0.003 0.000 0.249 137 T C 0.333 174.999 174.700 -0.058 0.000 1.096 137 T CA 0.273 62.314 62.100 -0.098 0.000 1.012 137 T CB -0.321 68.474 68.868 -0.122 0.000 0.977 137 T HN 0.620 nan 8.240 nan 0.000 0.527 138 E N 0.823 121.000 120.200 -0.039 0.000 2.498 138 E HA 0.378 4.726 4.350 -0.003 0.000 0.203 138 E C 1.325 177.927 176.600 0.003 0.000 1.013 138 E CA 0.018 56.407 56.400 -0.017 0.000 0.927 138 E CB 0.406 30.097 29.700 -0.015 0.000 1.012 138 E HN 0.568 nan 8.360 nan 0.000 0.482 139 G N 1.504 110.316 108.800 0.019 0.000 2.144 139 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.218 139 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.218 139 G C 0.316 175.314 174.900 0.164 0.000 0.988 139 G CA -0.047 45.101 45.100 0.081 0.000 0.659 139 G HN 0.430 nan 8.290 nan 0.000 0.522 140 A N -0.335 122.531 122.820 0.077 0.000 2.340 140 A HA 0.830 5.148 4.320 -0.003 0.000 0.268 140 A C 0.088 177.638 177.584 -0.058 0.000 1.100 140 A CA 0.240 52.300 52.037 0.038 0.000 0.803 140 A CB 0.900 19.892 19.000 -0.014 0.000 1.043 140 A HN 1.423 nan 8.150 nan 0.000 0.488 141 I N 0.477 120.973 120.570 -0.123 0.000 2.686 141 I HA 0.535 4.703 4.170 -0.003 0.000 0.295 141 I C -0.943 175.069 176.117 -0.175 0.000 1.114 141 I CA -0.606 60.505 61.300 -0.316 0.000 1.038 141 I CB 1.873 39.453 38.000 -0.699 0.000 1.238 141 I HN 0.688 nan 8.210 nan 0.000 0.420 142 K N 7.005 127.300 120.400 -0.174 0.000 2.469 142 K HA 0.542 4.860 4.320 -0.003 0.000 0.254 142 K C -1.596 174.939 176.600 -0.109 0.000 0.939 142 K CA -0.828 55.402 56.287 -0.096 0.000 0.812 142 K CB 2.582 35.038 32.500 -0.073 0.000 1.301 142 K HN 0.449 nan 8.250 nan 0.000 0.433 143 L N 1.779 122.975 121.223 -0.045 0.000 2.349 143 L HA 0.528 4.866 4.340 -0.003 0.000 0.275 143 L C 0.184 177.024 176.870 -0.051 0.000 1.115 143 L CA -0.378 54.415 54.840 -0.079 0.000 0.820 143 L CB 1.067 43.090 42.059 -0.060 0.000 1.135 143 L HN 0.661 nan 8.230 nan 0.000 0.445 144 A N 1.150 123.891 122.820 -0.131 0.000 2.350 144 A HA 0.655 4.973 4.320 -0.003 0.000 0.318 144 A C -0.079 177.442 177.584 -0.105 0.000 1.132 144 A CA -0.416 51.504 52.037 -0.194 0.000 0.811 144 A CB 0.994 19.825 19.000 -0.282 0.000 1.313 144 A HN 0.795 nan 8.150 nan 0.000 0.454 145 D N -1.107 119.196 120.400 -0.162 0.000 2.945 145 D HA -0.147 4.491 4.640 -0.003 0.000 0.225 145 D C -0.068 176.029 176.300 -0.338 0.000 1.158 145 D CA 1.155 55.105 54.000 -0.083 0.000 0.805 145 D CB -1.827 38.980 40.800 0.011 0.000 1.098 145 D HN 0.404 nan 8.370 nan 0.000 0.426 146 F N 0.558 120.371 119.950 -0.228 0.000 2.731 146 F HA 0.098 4.624 4.527 -0.003 0.000 0.288 146 F C 2.496 178.199 175.800 -0.161 0.000 1.100 146 F CA 1.753 59.598 58.000 -0.258 0.000 1.283 146 F CB -0.178 38.801 39.000 -0.035 0.000 1.032 146 F HN 0.121 nan 8.300 nan 0.000 0.639 147 G N 0.114 109.035 108.800 0.203 0.000 2.337 147 G HA2 -0.359 3.599 3.960 -0.003 0.000 0.282 147 G HA3 -0.359 3.599 3.960 -0.003 0.000 0.282 147 G C 1.082 175.957 174.900 -0.042 0.000 1.037 147 G CA 1.215 46.356 45.100 0.068 0.000 0.677 147 G HN 0.421 nan 8.290 nan 0.000 0.559 148 L N 0.155 121.376 121.223 -0.004 0.000 2.156 148 L HA 0.311 4.648 4.340 -0.003 0.000 0.208 148 L C 3.101 179.990 176.870 0.033 0.000 1.095 148 L CA 2.202 57.041 54.840 -0.002 0.000 0.770 148 L CB -0.895 41.235 42.059 0.118 0.000 0.914 148 L HN 0.350 nan 8.230 nan 0.000 0.439 149 A N -0.681 122.213 122.820 0.123 0.000 2.016 149 A HA -0.136 4.181 4.320 -0.003 0.000 0.217 149 A C 2.484 180.148 177.584 0.134 0.000 1.162 149 A CA 1.127 53.305 52.037 0.236 0.000 0.662 149 A CB -0.417 18.723 19.000 0.234 0.000 0.812 149 A HN 0.374 nan 8.150 nan 0.000 0.450 150 R N -0.232 120.294 120.500 0.043 0.000 2.093 150 R HA 0.070 4.408 4.340 -0.003 0.000 0.224 150 R C 2.026 178.261 176.300 -0.108 0.000 1.101 150 R CA 1.333 57.442 56.100 0.014 0.000 0.979 150 R CB -0.358 29.949 30.300 0.012 0.000 0.877 150 R HN 0.326 nan 8.270 nan 0.000 0.441 151 A N -0.487 122.149 122.820 -0.307 0.000 2.119 151 A HA 0.036 4.354 4.320 -0.003 0.000 0.217 151 A C 0.966 178.080 177.584 -0.784 0.000 1.153 151 A CA 0.730 52.382 52.037 -0.641 0.000 0.692 151 A CB -0.102 18.317 19.000 -0.968 0.000 0.799 151 A HN 0.475 nan 8.150 nan 0.000 0.458 152 F N -1.889 118.003 119.950 -0.097 0.000 2.880 152 F HA 0.449 4.974 4.527 -0.004 0.000 0.346 152 F C 1.155 176.996 175.800 0.067 0.000 1.054 152 F CA -0.097 57.870 58.000 -0.054 0.000 1.151 152 F CB -0.156 38.749 39.000 -0.159 0.000 1.066 152 F HN 0.299 nan 8.300 nan 0.000 0.566 153 G N 1.697 110.651 108.800 0.256 0.000 2.750 153 G HA2 -0.116 3.841 3.960 -0.003 0.000 0.686 153 G HA3 -0.116 3.841 3.960 -0.003 0.000 0.686 153 G C -0.809 174.305 174.900 0.357 0.000 1.395 153 G CA -0.796 44.454 45.100 0.251 0.000 0.918 153 G HN 0.104 nan 8.290 nan 0.000 0.594 154 V N 5.309 125.389 119.914 0.277 0.000 2.488 154 V HA 0.415 4.532 4.120 -0.003 0.000 0.277 154 V C -0.364 175.795 176.094 0.108 0.000 1.046 154 V CA -0.322 62.091 62.300 0.188 0.000 0.986 154 V CB 0.962 32.856 31.823 0.119 0.000 0.989 154 V HN 0.874 nan 8.190 nan 0.000 0.475 155 P HA 0.306 nan 4.420 nan 0.000 0.289 155 P C 0.811 178.114 177.300 0.005 0.000 1.299 155 P CA -0.337 62.785 63.100 0.036 0.000 0.766 155 P CB 1.035 32.749 31.700 0.024 0.000 1.226 156 V N -1.404 118.514 119.914 0.007 0.000 2.426 156 V HA -0.001 4.117 4.120 -0.003 0.000 0.242 156 V C 1.131 177.212 176.094 -0.021 0.000 1.036 156 V CA 1.377 63.674 62.300 -0.005 0.000 1.044 156 V CB -0.803 31.022 31.823 0.004 0.000 0.688 156 V HN 0.415 nan 8.190 nan 0.000 0.462 157 R N 1.093 121.583 120.500 -0.016 0.000 2.553 157 R HA 0.482 4.820 4.340 -0.003 0.000 0.263 157 R C 0.547 176.806 176.300 -0.068 0.000 1.066 157 R CA -0.112 55.966 56.100 -0.036 0.000 1.135 157 R CB 0.043 30.339 30.300 -0.006 0.000 1.148 157 R HN 0.480 nan 8.270 nan 0.000 0.558 158 T N -1.753 112.740 114.554 -0.103 0.000 2.770 158 T HA 0.057 4.405 4.350 -0.003 0.000 0.281 158 T C 1.279 175.909 174.700 -0.117 0.000 0.981 158 T CA -0.082 61.962 62.100 -0.092 0.000 0.955 158 T CB 0.081 68.909 68.868 -0.067 0.000 1.060 158 T HN 0.616 nan 8.240 nan 0.000 0.531 159 Y N -0.094 120.066 120.300 -0.232 0.000 2.315 159 Y HA -0.017 4.531 4.550 -0.003 0.000 0.288 159 Y C 2.133 177.707 175.900 -0.543 0.000 1.154 159 Y CA 1.285 59.230 58.100 -0.258 0.000 1.229 159 Y CB -1.941 36.424 38.460 -0.159 0.000 0.980 159 Y HN 0.713 nan 8.280 nan 0.000 0.540 160 T N -2.611 111.140 114.554 -1.340 0.000 3.272 160 T HA 0.103 4.451 4.350 -0.003 0.000 0.250 160 T C 0.260 174.381 174.700 -0.966 0.000 1.082 160 T CA 0.354 61.683 62.100 -1.285 0.000 0.968 160 T CB -1.011 67.329 68.868 -0.880 0.000 1.015 160 T HN 0.742 nan 8.240 nan 0.000 0.563 161 H N -0.228 118.730 119.070 -0.188 0.000 3.641 161 H HA -0.147 4.407 4.556 -0.004 0.000 0.193 161 H C 0.270 175.540 175.328 -0.098 0.000 1.013 161 H CA 1.089 57.071 56.048 -0.110 0.000 1.212 161 H CB -2.337 27.368 29.762 -0.094 0.000 1.089 161 H HN 0.868 nan 8.280 nan 0.000 0.339 162 E N 2.631 122.760 120.200 -0.118 0.000 2.398 162 E HA 0.348 4.696 4.350 -0.003 0.000 0.263 162 E C 0.144 176.698 176.600 -0.077 0.000 1.046 162 E CA -0.271 56.076 56.400 -0.089 0.000 0.908 162 E CB 1.530 31.162 29.700 -0.114 0.000 0.963 162 E HN 0.079 nan 8.360 nan 0.000 0.431 163 V N 3.361 123.235 119.914 -0.068 0.000 2.508 163 V HA 0.004 4.122 4.120 -0.003 0.000 0.281 163 V C 0.344 176.376 176.094 -0.103 0.000 1.041 163 V CA -0.513 61.745 62.300 -0.069 0.000 1.016 163 V CB 1.122 32.912 31.823 -0.055 0.000 0.984 163 V HN 0.497 nan 8.190 nan 0.000 0.478 164 V N 4.924 124.783 119.914 -0.092 0.000 2.455 164 V HA 0.117 4.235 4.120 -0.003 0.000 0.273 164 V C 0.864 176.894 176.094 -0.107 0.000 1.045 164 V CA 0.149 62.387 62.300 -0.104 0.000 0.976 164 V CB 1.466 33.235 31.823 -0.089 0.000 0.993 164 V HN 1.027 nan 8.190 nan 0.000 0.475 165 T N 5.837 120.293 114.554 -0.164 0.000 2.916 165 T HA 0.234 4.582 4.350 -0.003 0.000 0.303 165 T C 0.828 175.474 174.700 -0.090 0.000 1.025 165 T CA -0.104 61.837 62.100 -0.264 0.000 1.142 165 T CB 0.188 68.754 68.868 -0.504 0.000 0.947 165 T HN 0.515 nan 8.240 nan 0.000 0.544 166 L N 3.964 125.186 121.223 -0.002 0.000 2.607 166 L HA 0.216 4.554 4.340 -0.003 0.000 0.228 166 L C 1.497 178.475 176.870 0.180 0.000 1.123 166 L CA -0.406 54.492 54.840 0.097 0.000 0.890 166 L CB -0.138 41.976 42.059 0.092 0.000 1.103 166 L HN 0.665 nan 8.230 nan 0.000 0.468 167 W N -0.251 120.953 121.300 -0.160 0.000 2.421 167 W HA -0.135 4.525 4.660 -0.001 0.000 0.270 167 W C 1.383 177.576 176.519 -0.543 0.000 1.233 167 W CA 0.395 57.495 57.345 -0.410 0.000 1.226 167 W CB -0.999 28.074 29.460 -0.644 0.000 1.121 167 W HN 0.249 nan 8.180 nan 0.000 0.579 168 Y N -0.693 119.816 120.300 0.348 0.000 2.555 168 Y HA 0.274 4.822 4.550 -0.003 0.000 0.259 168 Y C 1.136 177.246 175.900 0.349 0.000 1.179 168 Y CA -0.648 57.648 58.100 0.328 0.000 1.230 168 Y CB -0.361 38.215 38.460 0.195 0.000 1.146 168 Y HN -0.301 nan 8.280 nan 0.000 0.526 169 R N 1.823 122.488 120.500 0.275 0.000 2.254 169 R HA 0.630 4.968 4.340 -0.003 0.000 0.318 169 R C 0.123 176.342 176.300 -0.134 0.000 1.031 169 R CA -0.382 55.780 56.100 0.105 0.000 0.905 169 R CB 0.555 30.880 30.300 0.042 0.000 1.050 169 R HN 0.218 nan 8.270 nan 0.000 0.456 170 A N 5.970 128.594 122.820 -0.327 0.000 2.466 170 A HA 0.193 4.511 4.320 -0.003 0.000 0.238 170 A C -1.592 175.597 177.584 -0.657 0.000 1.074 170 A CA -1.193 50.272 52.037 -0.954 0.000 0.774 170 A CB 0.049 18.744 19.000 -0.509 0.000 1.015 170 A HN 0.766 nan 8.150 nan 0.000 0.498 171 P HA -0.167 nan 4.420 nan 0.000 0.221 171 P C 1.029 178.434 177.300 0.175 0.000 1.150 171 P CA 1.444 64.431 63.100 -0.188 0.000 0.800 171 P CB 0.064 31.776 31.700 0.021 0.000 0.787 172 E N 0.877 121.199 120.200 0.203 0.000 2.106 172 E HA -0.127 4.221 4.350 -0.003 0.000 0.192 172 E C 2.074 178.793 176.600 0.197 0.000 0.984 172 E CA 1.013 57.639 56.400 0.377 0.000 0.806 172 E CB -1.255 28.701 29.700 0.427 0.000 0.750 172 E HN 0.292 nan 8.360 nan 0.000 0.458 173 I N 0.968 121.579 120.570 0.068 0.000 2.315 173 I HA -0.209 3.959 4.170 -0.003 0.000 0.248 173 I C 2.568 178.718 176.117 0.055 0.000 1.117 173 I CA 0.827 62.167 61.300 0.067 0.000 1.404 173 I CB -0.263 37.702 38.000 -0.059 0.000 1.071 173 I HN 0.002 nan 8.210 nan 0.000 0.419 174 L N 0.083 121.314 121.223 0.014 0.000 2.291 174 L HA -0.099 4.239 4.340 -0.003 0.000 0.214 174 L C 2.170 179.078 176.870 0.064 0.000 1.120 174 L CA 0.815 55.659 54.840 0.007 0.000 0.799 174 L CB -0.244 41.779 42.059 -0.060 0.000 0.925 174 L HN 0.253 nan 8.230 nan 0.000 0.446 175 L N -0.479 120.817 121.223 0.122 0.000 2.599 175 L HA 0.106 4.444 4.340 -0.003 0.000 0.230 175 L C 1.373 178.312 176.870 0.116 0.000 1.141 175 L CA 0.678 55.613 54.840 0.158 0.000 0.877 175 L CB -0.166 42.003 42.059 0.183 0.000 1.009 175 L HN 0.475 nan 8.230 nan 0.000 0.447 176 G N -1.228 107.629 108.800 0.095 0.000 2.184 176 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.206 176 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.206 176 G C 0.277 175.208 174.900 0.051 0.000 0.995 176 G CA -0.139 44.999 45.100 0.063 0.000 0.651 176 G HN 0.261 nan 8.290 nan 0.000 0.511 177 C N 1.201 120.561 119.300 0.099 0.000 2.648 177 C HA 0.591 5.049 4.460 -0.003 0.000 0.419 177 C C 1.952 176.932 174.990 -0.017 0.000 1.352 177 C CA 0.331 59.399 59.018 0.083 0.000 1.816 177 C CB 0.627 28.479 27.740 0.186 0.000 2.598 177 C HN 0.361 nan 8.230 nan 0.000 0.598 178 K N 3.319 123.561 120.400 -0.263 0.000 2.243 178 K HA 0.116 4.434 4.320 -0.003 0.000 0.201 178 K C -0.116 175.950 176.600 -0.889 0.000 1.051 178 K CA 1.309 57.209 56.287 -0.644 0.000 0.970 178 K CB -0.105 31.744 32.500 -1.085 0.000 0.755 178 K HN 0.811 nan 8.250 nan 0.000 0.465 179 Y N 0.879 121.054 120.300 -0.208 0.000 2.553 179 Y HA 0.198 4.747 4.550 -0.003 0.000 0.369 179 Y C -0.276 175.512 175.900 -0.186 0.000 0.964 179 Y CA -1.854 56.091 58.100 -0.259 0.000 1.156 179 Y CB -0.530 37.869 38.460 -0.102 0.000 1.218 179 Y HN -0.041 nan 8.280 nan 0.000 0.630 180 Y N -1.458 118.921 120.300 0.133 0.000 2.436 180 Y HA 0.822 5.370 4.550 -0.003 0.000 0.336 180 Y C 0.663 176.623 175.900 0.101 0.000 1.318 180 Y CA -0.961 57.210 58.100 0.118 0.000 1.493 180 Y CB 0.619 39.134 38.460 0.091 0.000 1.547 180 Y HN 0.126 nan 8.280 nan 0.000 0.549 181 S N -1.587 114.371 115.700 0.430 0.000 2.874 181 S HA 0.259 4.727 4.470 -0.003 0.000 0.318 181 S C 0.753 175.423 174.600 0.116 0.000 1.109 181 S CA -0.191 58.141 58.200 0.220 0.000 0.878 181 S CB 0.710 63.990 63.200 0.132 0.000 1.307 181 S HN 0.872 nan 8.310 nan 0.000 0.592 182 T N -1.515 112.996 114.554 -0.072 0.000 3.007 182 T HA 0.052 4.400 4.350 -0.003 0.000 0.270 182 T C 1.895 176.540 174.700 -0.092 0.000 1.107 182 T CA 1.021 62.886 62.100 -0.391 0.000 1.118 182 T CB -0.987 67.344 68.868 -0.896 0.000 0.889 182 T HN 0.940 nan 8.240 nan 0.000 0.506 183 A N 1.971 124.815 122.820 0.040 0.000 2.076 183 A HA 0.048 4.366 4.320 -0.003 0.000 0.220 183 A C 2.662 180.348 177.584 0.170 0.000 1.160 183 A CA 1.566 53.681 52.037 0.129 0.000 0.653 183 A CB -1.114 17.959 19.000 0.122 0.000 0.801 183 A HN 0.778 nan 8.150 nan 0.000 0.455 184 V N -2.069 117.912 119.914 0.112 0.000 2.490 184 V HA -0.216 3.902 4.120 -0.003 0.000 0.250 184 V C 1.669 177.880 176.094 0.195 0.000 1.061 184 V CA 2.463 64.814 62.300 0.085 0.000 1.064 184 V CB -0.754 30.989 31.823 -0.134 0.000 0.670 184 V HN 0.405 nan 8.190 nan 0.000 0.461 185 D N 0.290 120.819 120.400 0.215 0.000 2.183 185 D HA 0.008 4.646 4.640 -0.003 0.000 0.203 185 D C 2.186 178.619 176.300 0.221 0.000 0.969 185 D CA 1.115 55.252 54.000 0.228 0.000 0.842 185 D CB -0.014 40.991 40.800 0.341 0.000 0.957 185 D HN 0.412 nan 8.370 nan 0.000 0.484 186 I N 0.495 121.220 120.570 0.258 0.000 2.315 186 I HA -0.209 3.959 4.170 -0.003 0.000 0.248 186 I C 2.303 178.541 176.117 0.202 0.000 1.117 186 I CA 0.719 62.141 61.300 0.203 0.000 1.404 186 I CB -0.849 37.276 38.000 0.207 0.000 1.071 186 I HN 0.283 nan 8.210 nan 0.000 0.419 187 W N 1.842 123.194 121.300 0.087 0.000 2.381 187 W HA -0.178 4.480 4.660 -0.004 0.000 0.301 187 W C 2.439 179.037 176.519 0.131 0.000 1.205 187 W CA 1.500 58.898 57.345 0.089 0.000 1.285 187 W CB -0.235 29.263 29.460 0.064 0.000 1.133 187 W HN 0.072 nan 8.180 nan 0.000 0.521 188 S N 1.332 117.262 115.700 0.385 0.000 2.356 188 S HA -0.221 4.247 4.470 -0.003 0.000 0.223 188 S C 1.718 176.414 174.600 0.161 0.000 1.032 188 S CA 1.513 59.907 58.200 0.324 0.000 1.005 188 S CB -0.848 62.488 63.200 0.226 0.000 0.867 188 S HN 0.227 nan 8.310 nan 0.000 0.449 189 L N 2.186 123.466 121.223 0.094 0.000 2.093 189 L HA 0.072 4.410 4.340 -0.003 0.000 0.208 189 L C 2.238 179.163 176.870 0.091 0.000 1.085 189 L CA 1.792 56.667 54.840 0.058 0.000 0.755 189 L CB -1.384 40.696 42.059 0.035 0.000 0.904 189 L HN 0.302 nan 8.230 nan 0.000 0.435 190 G N -0.996 107.825 108.800 0.035 0.000 2.476 190 G HA2 -0.320 3.638 3.960 -0.003 0.000 0.218 190 G HA3 -0.320 3.638 3.960 -0.003 0.000 0.218 190 G C 1.617 176.479 174.900 -0.063 0.000 1.164 190 G CA 1.165 46.259 45.100 -0.010 0.000 0.768 190 G HN 0.538 nan 8.290 nan 0.000 0.560 191 C N 0.336 119.571 119.300 -0.109 0.000 2.413 191 C HA 0.019 4.477 4.460 -0.003 0.000 0.276 191 C C 2.840 177.906 174.990 0.127 0.000 1.248 191 C CA 0.553 59.550 59.018 -0.035 0.000 1.742 191 C CB -1.030 26.804 27.740 0.156 0.000 2.017 191 C HN 0.474 nan 8.230 nan 0.000 0.481 192 I N -0.060 120.632 120.570 0.204 0.000 2.439 192 I HA -0.151 4.017 4.170 -0.003 0.000 0.251 192 I C 2.423 178.654 176.117 0.189 0.000 1.139 192 I CA 1.183 62.587 61.300 0.173 0.000 1.438 192 I CB -0.502 37.518 38.000 0.032 0.000 1.085 192 I HN 0.256 nan 8.210 nan 0.000 0.427 193 F N 2.401 122.354 119.950 0.005 0.000 2.051 193 F HA -0.207 4.319 4.527 -0.002 0.000 0.296 193 F C 2.519 178.294 175.800 -0.042 0.000 1.122 193 F CA 1.366 59.367 58.000 0.002 0.000 1.201 193 F CB -0.997 37.992 39.000 -0.020 0.000 0.978 193 F HN 0.026 nan 8.300 nan 0.000 0.472 194 A N 0.073 122.725 122.820 -0.279 0.000 1.927 194 A HA -0.308 4.009 4.320 -0.003 0.000 0.220 194 A C 2.303 179.762 177.584 -0.209 0.000 1.185 194 A CA 2.079 53.892 52.037 -0.373 0.000 0.639 194 A CB -1.230 17.514 19.000 -0.426 0.000 0.820 194 A HN 0.626 nan 8.150 nan 0.000 0.451 195 E N -0.864 119.283 120.200 -0.087 0.000 2.110 195 E HA -0.185 4.163 4.350 -0.003 0.000 0.193 195 E C 2.086 178.697 176.600 0.018 0.000 0.988 195 E CA 1.363 57.752 56.400 -0.018 0.000 0.804 195 E CB -0.178 29.580 29.700 0.097 0.000 0.745 195 E HN 0.696 nan 8.360 nan 0.000 0.458 196 M N -0.127 119.518 119.600 0.075 0.000 2.099 196 M HA -0.149 4.329 4.480 -0.003 0.000 0.262 196 M C 2.348 178.682 176.300 0.056 0.000 1.067 196 M CA 0.958 56.321 55.300 0.104 0.000 1.124 196 M CB -0.064 32.661 32.600 0.208 0.000 1.353 196 M HN 0.075 nan 8.290 nan 0.000 0.410 197 V N 0.416 120.342 119.914 0.021 0.000 2.332 197 V HA -0.255 3.863 4.120 -0.003 0.000 0.248 197 V C 2.526 178.580 176.094 -0.067 0.000 1.055 197 V CA 2.426 64.707 62.300 -0.032 0.000 1.038 197 V CB -1.291 30.448 31.823 -0.140 0.000 0.651 197 V HN 0.659 nan 8.190 nan 0.000 0.450 198 T N -3.328 111.166 114.554 -0.101 0.000 3.037 198 T HA 0.089 4.437 4.350 -0.003 0.000 0.251 198 T C 1.033 175.684 174.700 -0.083 0.000 1.079 198 T CA 0.323 62.358 62.100 -0.109 0.000 1.067 198 T CB 0.008 68.781 68.868 -0.158 0.000 0.948 198 T HN 0.488 nan 8.240 nan 0.000 0.496 199 R N -0.340 120.124 120.500 -0.060 0.000 3.774 199 R HA -0.103 4.235 4.340 -0.003 0.000 0.320 199 R C -0.031 176.241 176.300 -0.046 0.000 1.175 199 R CA 0.669 56.744 56.100 -0.042 0.000 0.849 199 R CB -2.211 28.064 30.300 -0.042 0.000 1.365 199 R HN 0.552 nan 8.270 nan 0.000 0.502 200 R N 0.182 120.640 120.500 -0.070 0.000 2.626 200 R HA 0.665 5.003 4.340 -0.003 0.000 0.274 200 R C -0.863 175.365 176.300 -0.120 0.000 1.031 200 R CA 0.045 56.086 56.100 -0.098 0.000 0.898 200 R CB 1.589 31.808 30.300 -0.135 0.000 1.222 200 R HN 0.186 nan 8.270 nan 0.000 0.455 201 A N 3.014 125.753 122.820 -0.135 0.000 2.425 201 A HA 0.129 4.447 4.320 -0.003 0.000 0.242 201 A C 0.630 178.007 177.584 -0.345 0.000 1.077 201 A CA -0.278 51.651 52.037 -0.179 0.000 0.781 201 A CB 0.380 19.226 19.000 -0.257 0.000 1.020 201 A HN 0.781 nan 8.150 nan 0.000 0.494 202 L N 0.671 121.645 121.223 -0.415 0.000 2.127 202 L HA 0.308 4.646 4.340 -0.003 0.000 0.203 202 L C 0.005 176.440 176.870 -0.726 0.000 1.080 202 L CA 1.653 56.085 54.840 -0.680 0.000 0.768 202 L CB -0.137 41.371 42.059 -0.918 0.000 0.924 202 L HN 0.544 nan 8.230 nan 0.000 0.444 203 F N 1.532 121.285 119.950 -0.328 0.000 2.531 203 F HA 0.434 4.958 4.527 -0.004 0.000 0.333 203 F C -2.142 173.329 175.800 -0.548 0.000 1.292 203 F CA -2.868 54.937 58.000 -0.325 0.000 1.184 203 F CB 0.202 39.106 39.000 -0.161 0.000 1.426 203 F HN 0.009 nan 8.300 nan 0.000 0.559 204 P HA 0.129 nan 4.420 nan 0.000 0.226 204 P C 0.740 177.597 177.300 -0.738 0.000 1.783 204 P CA 0.151 62.350 63.100 -1.502 0.000 0.980 204 P CB 0.148 30.880 31.700 -1.614 0.000 1.967 205 G N 2.238 110.871 108.800 -0.278 0.000 2.414 205 G HA2 0.031 3.989 3.960 -0.003 0.000 0.236 205 G HA3 0.031 3.989 3.960 -0.003 0.000 0.236 205 G C 0.523 175.520 174.900 0.161 0.000 1.293 205 G CA -0.282 44.803 45.100 -0.024 0.000 0.869 205 G HN 0.328 nan 8.290 nan 0.000 0.556 206 D N -1.125 119.327 120.400 0.086 0.000 2.402 206 D HA 0.153 4.791 4.640 -0.003 0.000 0.216 206 D C 0.822 177.151 176.300 0.049 0.000 1.128 206 D CA 0.235 54.306 54.000 0.117 0.000 0.833 206 D CB 0.191 41.049 40.800 0.098 0.000 0.971 206 D HN 0.446 nan 8.370 nan 0.000 0.503 207 S N -1.686 114.018 115.700 0.007 0.000 2.672 207 S HA 0.298 4.766 4.470 -0.003 0.000 0.271 207 S C 0.586 175.150 174.600 -0.061 0.000 1.171 207 S CA -0.891 57.295 58.200 -0.023 0.000 0.817 207 S CB 1.474 64.647 63.200 -0.045 0.000 1.150 207 S HN -0.125 nan 8.310 nan 0.000 0.478 208 E N -0.079 120.075 120.200 -0.077 0.000 2.058 208 E HA -0.139 4.209 4.350 -0.003 0.000 0.194 208 E C 1.628 178.096 176.600 -0.220 0.000 0.997 208 E CA 1.557 57.890 56.400 -0.113 0.000 0.801 208 E CB -0.279 29.375 29.700 -0.077 0.000 0.746 208 E HN 0.533 nan 8.360 nan 0.000 0.450 209 I N 1.304 121.708 120.570 -0.277 0.000 2.406 209 I HA -0.191 3.977 4.170 -0.003 0.000 0.249 209 I C 1.878 177.633 176.117 -0.604 0.000 1.122 209 I CA 1.311 62.283 61.300 -0.547 0.000 1.431 209 I CB -0.018 37.627 38.000 -0.590 0.000 1.087 209 I HN -0.018 nan 8.210 nan 0.000 0.424 210 D N -0.411 119.797 120.400 -0.320 0.000 2.123 210 D HA -0.299 4.339 4.640 -0.003 0.000 0.196 210 D C 2.151 178.339 176.300 -0.187 0.000 0.992 210 D CA 1.353 55.237 54.000 -0.193 0.000 0.833 210 D CB -0.057 40.689 40.800 -0.090 0.000 0.954 210 D HN 0.282 nan 8.370 nan 0.000 0.455 211 Q N -0.382 119.311 119.800 -0.178 0.000 2.061 211 Q HA -0.117 4.220 4.340 -0.003 0.000 0.204 211 Q C 1.959 177.776 176.000 -0.305 0.000 0.984 211 Q CA 1.108 56.808 55.803 -0.172 0.000 0.846 211 Q CB -0.643 28.035 28.738 -0.101 0.000 0.902 211 Q HN 0.306 nan 8.270 nan 0.000 0.421 212 L N -0.457 120.517 121.223 -0.415 0.000 2.046 212 L HA -0.119 4.219 4.340 -0.003 0.000 0.208 212 L C 2.088 178.487 176.870 -0.785 0.000 1.077 212 L CA 1.638 56.067 54.840 -0.685 0.000 0.747 212 L CB -1.187 40.375 42.059 -0.829 0.000 0.896 212 L HN 0.270 nan 8.230 nan 0.000 0.432 213 F N -0.012 119.527 119.950 -0.685 0.000 2.206 213 F HA -0.079 4.446 4.527 -0.004 0.000 0.298 213 F C 2.665 178.115 175.800 -0.583 0.000 1.090 213 F CA 0.653 58.306 58.000 -0.578 0.000 1.323 213 F CB -1.022 37.842 39.000 -0.227 0.000 1.028 213 F HN 0.111 nan 8.300 nan 0.000 0.492 214 R N 0.326 120.689 120.500 -0.228 0.000 2.103 214 R HA -0.183 4.155 4.340 -0.003 0.000 0.242 214 R C 2.227 178.384 176.300 -0.238 0.000 1.142 214 R CA 1.628 57.607 56.100 -0.201 0.000 0.960 214 R CB -0.541 29.700 30.300 -0.099 0.000 0.858 214 R HN 0.265 nan 8.270 nan 0.000 0.439 215 I N -0.137 120.155 120.570 -0.464 0.000 2.099 215 I HA -0.301 3.867 4.170 -0.003 0.000 0.239 215 I C 1.876 178.002 176.117 0.015 0.000 1.066 215 I CA 1.243 62.187 61.300 -0.593 0.000 1.324 215 I CB -0.453 37.224 38.000 -0.539 0.000 1.037 215 I HN 0.046 nan 8.210 nan 0.000 0.401 216 F N 1.353 121.252 119.950 -0.085 0.000 2.154 216 F HA -0.210 4.315 4.527 -0.004 0.000 0.301 216 F C 2.716 178.406 175.800 -0.184 0.000 1.087 216 F CA 1.363 59.371 58.000 0.014 0.000 1.274 216 F CB -1.255 37.766 39.000 0.035 0.000 1.009 216 F HN 0.003 nan 8.300 nan 0.000 0.485 217 R N -0.618 119.654 120.500 -0.381 0.000 2.096 217 R HA -0.103 4.235 4.340 -0.003 0.000 0.235 217 R C 2.171 178.379 176.300 -0.152 0.000 1.127 217 R CA 1.947 57.692 56.100 -0.592 0.000 0.968 217 R CB -0.543 29.305 30.300 -0.753 0.000 0.861 217 R HN 0.194 nan 8.270 nan 0.000 0.440 218 T N 0.278 114.826 114.554 -0.010 0.000 2.781 218 T HA 0.063 4.410 4.350 -0.003 0.000 0.252 218 T C 1.457 176.228 174.700 0.119 0.000 1.039 218 T CA 0.759 62.892 62.100 0.055 0.000 1.147 218 T CB 0.054 69.045 68.868 0.205 0.000 0.865 218 T HN 0.096 nan 8.240 nan 0.000 0.423 219 L N 0.814 122.169 121.223 0.220 0.000 2.591 219 L HA 0.360 4.698 4.340 -0.003 0.000 0.228 219 L C 1.048 178.160 176.870 0.403 0.000 1.133 219 L CA -0.253 54.766 54.840 0.298 0.000 0.880 219 L CB -0.716 41.480 42.059 0.228 0.000 1.033 219 L HN 0.447 nan 8.230 nan 0.000 0.450 220 G N 0.391 109.394 108.800 0.338 0.000 3.190 220 G HA2 -0.192 3.766 3.960 -0.003 0.000 0.686 220 G HA3 -0.192 3.766 3.960 -0.003 0.000 0.686 220 G C -0.118 174.913 174.900 0.218 0.000 1.033 220 G CA -0.762 44.513 45.100 0.292 0.000 0.797 220 G HN -0.003 nan 8.290 nan 0.000 0.567 221 T N 5.358 119.949 114.554 0.062 0.000 2.750 221 T HA 0.328 4.676 4.350 -0.003 0.000 0.277 221 T C -1.140 173.333 174.700 -0.378 0.000 0.996 221 T CA 0.671 62.533 62.100 -0.397 0.000 1.195 221 T CB 0.526 69.237 68.868 -0.262 0.000 0.963 221 T HN 0.643 nan 8.240 nan 0.000 0.516 222 P HA 0.331 nan 4.420 nan 0.000 0.274 222 P C -0.756 176.434 177.300 -0.183 0.000 1.231 222 P CA -0.420 62.404 63.100 -0.461 0.000 0.790 222 P CB 0.786 32.075 31.700 -0.686 0.000 0.951 223 D N -1.062 119.289 120.400 -0.081 0.000 2.652 223 D HA 0.166 4.804 4.640 -0.003 0.000 0.285 223 D C 0.806 177.069 176.300 -0.060 0.000 1.173 223 D CA -0.681 53.272 54.000 -0.078 0.000 0.981 223 D CB 0.186 40.965 40.800 -0.035 0.000 1.440 223 D HN 0.115 nan 8.370 nan 0.000 0.485 224 E N -0.261 119.885 120.200 -0.090 0.000 2.273 224 E HA -0.115 4.232 4.350 -0.003 0.000 0.198 224 E C 2.045 178.656 176.600 0.018 0.000 1.002 224 E CA 0.723 57.096 56.400 -0.045 0.000 0.828 224 E CB -0.312 29.345 29.700 -0.072 0.000 0.747 224 E HN 0.378 nan 8.360 nan 0.000 0.491 225 V N 1.422 121.350 119.914 0.023 0.000 2.255 225 V HA -0.226 3.892 4.120 -0.003 0.000 0.247 225 V C 2.601 178.744 176.094 0.082 0.000 1.051 225 V CA 2.067 64.394 62.300 0.045 0.000 1.018 225 V CB -0.809 31.041 31.823 0.045 0.000 0.641 225 V HN 0.308 nan 8.190 nan 0.000 0.445 226 V N -5.089 114.898 119.914 0.122 0.000 3.590 226 V HA 0.164 4.282 4.120 -0.003 0.000 0.265 226 V C 0.449 176.701 176.094 0.263 0.000 1.239 226 V CA 0.159 62.562 62.300 0.173 0.000 1.117 226 V CB 0.387 32.335 31.823 0.208 0.000 0.818 226 V HN 0.610 nan 8.190 nan 0.000 0.451 227 W N 1.897 123.206 121.300 0.015 0.000 2.320 227 W HA 0.545 5.203 4.660 -0.004 0.000 0.287 227 W C -3.482 173.025 176.519 -0.020 0.000 1.041 227 W CA -2.907 54.454 57.345 0.026 0.000 1.148 227 W CB 0.799 30.271 29.460 0.019 0.000 1.046 227 W HN 0.065 nan 8.180 nan 0.000 0.295 228 P HA 0.302 nan 4.420 nan 0.000 0.262 228 P C 0.821 178.138 177.300 0.028 0.000 1.199 228 P CA 2.286 65.442 63.100 0.092 0.000 0.763 228 P CB 0.728 32.486 31.700 0.098 0.000 0.790 229 G N 1.977 110.699 108.800 -0.129 0.000 2.192 229 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.193 229 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.193 229 G C 0.848 175.517 174.900 -0.386 0.000 0.999 229 G CA 0.082 45.080 45.100 -0.171 0.000 0.659 229 G HN 0.485 nan 8.290 nan 0.000 0.503 230 V N 1.885 121.431 119.914 -0.614 0.000 2.548 230 V HA -0.005 4.112 4.120 -0.003 0.000 0.249 230 V C 2.942 178.509 176.094 -0.877 0.000 1.055 230 V CA 3.562 65.290 62.300 -0.952 0.000 1.065 230 V CB -0.338 30.793 31.823 -1.152 0.000 0.681 230 V HN 0.944 nan 8.190 nan 0.000 0.462 231 T N -3.362 110.656 114.554 -0.893 0.000 3.072 231 T HA -0.053 4.294 4.350 -0.003 0.000 0.266 231 T C 1.631 176.055 174.700 -0.460 0.000 1.127 231 T CA 1.385 62.806 62.100 -1.131 0.000 1.107 231 T CB -0.201 68.218 68.868 -0.748 0.000 0.910 231 T HN 0.424 nan 8.240 nan 0.000 0.513 232 S N 0.846 116.355 115.700 -0.318 0.000 2.575 232 S HA 0.364 4.832 4.470 -0.003 0.000 0.215 232 S C 0.776 175.317 174.600 -0.099 0.000 0.966 232 S CA -0.283 57.827 58.200 -0.151 0.000 0.911 232 S CB -0.278 62.853 63.200 -0.115 0.000 0.780 232 S HN 0.451 nan 8.310 nan 0.000 0.514 233 M N 2.031 121.550 119.600 -0.135 0.000 2.250 233 M HA 0.081 4.559 4.480 -0.003 0.000 0.337 233 M C -1.531 174.786 176.300 0.028 0.000 1.161 233 M CA -1.358 53.911 55.300 -0.051 0.000 1.088 233 M CB -0.609 31.939 32.600 -0.086 0.000 1.639 233 M HN -0.121 nan 8.290 nan 0.000 0.447 234 P HA -0.193 nan 4.420 nan 0.000 0.217 234 P C 0.267 177.594 177.300 0.045 0.000 1.158 234 P CA 1.606 64.725 63.100 0.032 0.000 0.887 234 P CB 0.185 31.899 31.700 0.024 0.000 0.792 235 D N -3.796 116.653 120.400 0.081 0.000 2.402 235 D HA 0.040 4.678 4.640 -0.003 0.000 0.216 235 D C 0.193 176.562 176.300 0.114 0.000 1.128 235 D CA -0.353 53.698 54.000 0.085 0.000 0.833 235 D CB -0.528 40.334 40.800 0.104 0.000 0.971 235 D HN 0.198 nan 8.370 nan 0.000 0.503 236 Y N 2.826 123.127 120.300 0.003 0.000 2.610 236 Y HA 0.003 4.551 4.550 -0.003 0.000 0.332 236 Y C 0.170 175.798 175.900 -0.453 0.000 1.201 236 Y CA 0.113 58.154 58.100 -0.098 0.000 1.465 236 Y CB 0.404 38.811 38.460 -0.089 0.000 1.283 236 Y HN -0.316 nan 8.280 nan 0.000 0.563 237 K N 7.493 126.721 120.400 -1.954 0.000 2.345 237 K HA 0.266 4.584 4.320 -0.003 0.000 0.255 237 K C -2.379 173.422 176.600 -1.331 0.000 0.934 237 K CA -1.893 53.592 56.287 -1.336 0.000 0.801 237 K CB 1.642 33.580 32.500 -0.937 0.000 1.137 237 K HN 0.343 nan 8.250 nan 0.000 0.424 238 P HA -0.216 nan 4.420 nan 0.000 0.217 238 P C 0.870 178.037 177.300 -0.221 0.000 1.148 238 P CA 1.478 64.451 63.100 -0.212 0.000 0.834 238 P CB 0.176 31.829 31.700 -0.078 0.000 0.783 239 S N -2.821 112.722 115.700 -0.261 0.000 2.660 239 S HA 0.004 4.472 4.470 -0.003 0.000 0.223 239 S C 0.517 175.103 174.600 -0.023 0.000 0.963 239 S CA -0.143 57.981 58.200 -0.126 0.000 0.932 239 S CB -1.044 62.107 63.200 -0.083 0.000 0.775 239 S HN -0.114 nan 8.310 nan 0.000 0.531 240 F N 3.586 123.459 119.950 -0.128 0.000 2.578 240 F HA 0.348 4.873 4.527 -0.003 0.000 0.376 240 F C -2.084 173.565 175.800 -0.252 0.000 1.085 240 F CA -2.806 55.159 58.000 -0.058 0.000 1.260 240 F CB -0.452 38.539 39.000 -0.014 0.000 1.095 240 F HN 0.031 nan 8.300 nan 0.000 0.573 241 P HA -0.009 nan 4.420 nan 0.000 0.268 241 P C -0.676 176.221 177.300 -0.671 0.000 1.208 241 P CA -0.057 62.618 63.100 -0.708 0.000 0.777 241 P CB 0.488 31.285 31.700 -1.504 0.000 0.875 242 K N 2.853 122.936 120.400 -0.527 0.000 2.244 242 K HA 0.219 4.537 4.320 -0.003 0.000 0.263 242 K C -0.436 176.044 176.600 -0.200 0.000 1.103 242 K CA 0.060 56.185 56.287 -0.270 0.000 0.966 242 K CB 0.154 32.563 32.500 -0.152 0.000 1.429 242 K HN 0.541 nan 8.250 nan 0.000 0.434 243 W N 0.717 121.976 121.300 -0.069 0.000 2.448 243 W HA 0.468 5.124 4.660 -0.006 0.000 0.339 243 W C 0.382 176.903 176.519 0.004 0.000 1.124 243 W CA -1.069 56.263 57.345 -0.022 0.000 1.262 243 W CB 1.279 30.741 29.460 0.004 0.000 1.251 243 W HN 0.342 nan 8.180 nan 0.000 0.597 244 A N 2.743 125.729 122.820 0.276 0.000 2.331 244 A HA 0.436 4.754 4.320 -0.003 0.000 0.283 244 A C 0.224 177.916 177.584 0.179 0.000 1.142 244 A CA -0.587 51.553 52.037 0.172 0.000 0.812 244 A CB 0.505 19.583 19.000 0.130 0.000 1.074 244 A HN 0.714 nan 8.150 nan 0.000 0.497 245 R N 1.552 122.151 120.500 0.166 0.000 2.774 245 R HA 0.255 4.593 4.340 -0.003 0.000 0.269 245 R C -0.405 175.977 176.300 0.136 0.000 1.068 245 R CA 0.236 56.442 56.100 0.177 0.000 1.180 245 R CB 0.356 30.781 30.300 0.209 0.000 1.077 245 R HN 0.828 nan 8.270 nan 0.000 0.513 246 Q N 0.765 120.641 119.800 0.126 0.000 2.399 246 Q HA 0.206 4.544 4.340 -0.003 0.000 0.276 246 Q C -1.484 174.582 176.000 0.109 0.000 1.098 246 Q CA -0.863 54.986 55.803 0.076 0.000 0.827 246 Q CB 2.248 30.990 28.738 0.007 0.000 1.386 246 Q HN 0.600 nan 8.270 nan 0.000 0.443 247 D N 0.461 120.911 120.400 0.083 0.000 2.249 247 D HA 0.153 4.791 4.640 -0.003 0.000 0.246 247 D C 0.058 176.421 176.300 0.106 0.000 1.114 247 D CA -0.089 53.997 54.000 0.144 0.000 0.854 247 D CB 0.590 41.437 40.800 0.080 0.000 1.132 247 D HN 0.352 nan 8.370 nan 0.000 0.461 248 F N 1.244 121.157 119.950 -0.062 0.000 2.287 248 F HA -0.200 4.325 4.527 -0.002 0.000 0.301 248 F C 2.586 178.319 175.800 -0.112 0.000 1.069 248 F CA 0.890 58.825 58.000 -0.107 0.000 1.372 248 F CB -0.620 38.303 39.000 -0.128 0.000 1.056 248 F HN 0.366 nan 8.300 nan 0.000 0.523 249 S N -0.717 115.030 115.700 0.078 0.000 2.423 249 S HA -0.196 4.271 4.470 -0.003 0.000 0.231 249 S C 2.067 176.639 174.600 -0.046 0.000 1.014 249 S CA 0.979 59.186 58.200 0.011 0.000 0.965 249 S CB -0.441 62.769 63.200 0.017 0.000 0.785 249 S HN 0.472 nan 8.310 nan 0.000 0.495 250 K N 1.149 121.512 120.400 -0.062 0.000 2.076 250 K HA 0.012 4.330 4.320 -0.003 0.000 0.204 250 K C 1.961 178.463 176.600 -0.163 0.000 1.051 250 K CA 1.271 57.500 56.287 -0.097 0.000 0.949 250 K CB -0.279 32.173 32.500 -0.080 0.000 0.726 250 K HN 0.354 nan 8.250 nan 0.000 0.443 251 V N 1.238 121.001 119.914 -0.251 0.000 2.343 251 V HA -0.156 3.962 4.120 -0.003 0.000 0.247 251 V C 1.592 177.488 176.094 -0.330 0.000 1.051 251 V CA 1.598 63.681 62.300 -0.361 0.000 1.036 251 V CB -0.217 31.227 31.823 -0.633 0.000 0.654 251 V HN 0.333 nan 8.190 nan 0.000 0.451 252 V N -1.900 117.845 119.914 -0.282 0.000 2.572 252 V HA 0.469 4.586 4.120 -0.003 0.000 0.274 252 V C -2.604 173.385 176.094 -0.176 0.000 1.075 252 V CA -1.874 60.272 62.300 -0.256 0.000 1.237 252 V CB 0.298 31.923 31.823 -0.329 0.000 1.517 252 V HN 0.314 nan 8.190 nan 0.000 0.616 253 P HA 0.466 nan 4.420 nan 0.000 0.285 253 P C -2.621 174.623 177.300 -0.094 0.000 1.259 253 P CA -1.397 61.646 63.100 -0.094 0.000 0.794 253 P CB 1.635 33.287 31.700 -0.079 0.000 0.940 254 P HA 0.239 nan 4.420 nan 0.000 0.279 254 P C -0.177 177.099 177.300 -0.040 0.000 1.819 254 P CA -0.785 62.286 63.100 -0.049 0.000 1.258 254 P CB 0.124 31.806 31.700 -0.030 0.000 1.656 255 L N 2.433 123.611 121.223 -0.075 0.000 2.559 255 L HA 0.049 4.387 4.340 -0.003 0.000 0.282 255 L C 0.668 177.518 176.870 -0.032 0.000 1.232 255 L CA 0.428 55.227 54.840 -0.068 0.000 0.885 255 L CB -0.361 41.581 42.059 -0.196 0.000 1.131 255 L HN 0.159 nan 8.230 nan 0.000 0.498 256 D N 2.099 122.515 120.400 0.026 0.000 2.352 256 D HA -0.054 4.584 4.640 -0.003 0.000 0.238 256 D C 0.894 177.202 176.300 0.013 0.000 1.286 256 D CA 0.005 54.029 54.000 0.040 0.000 0.923 256 D CB 0.385 41.239 40.800 0.091 0.000 1.146 256 D HN 0.618 nan 8.370 nan 0.000 0.471 257 E N -0.470 119.744 120.200 0.023 0.000 2.130 257 E HA -0.232 4.116 4.350 -0.003 0.000 0.196 257 E C 1.099 177.712 176.600 0.020 0.000 0.998 257 E CA 1.716 58.123 56.400 0.011 0.000 0.806 257 E CB -0.196 29.514 29.700 0.018 0.000 0.738 257 E HN 0.471 nan 8.360 nan 0.000 0.459 258 D N -1.141 119.311 120.400 0.087 0.000 2.123 258 D HA -0.047 4.591 4.640 -0.003 0.000 0.200 258 D C 1.812 178.096 176.300 -0.027 0.000 0.976 258 D CA 1.372 55.499 54.000 0.210 0.000 0.831 258 D CB -0.491 40.520 40.800 0.351 0.000 0.974 258 D HN 0.373 nan 8.370 nan 0.000 0.469 259 G N 0.673 109.305 108.800 -0.280 0.000 2.421 259 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.217 259 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.217 259 G C 1.727 176.360 174.900 -0.446 0.000 1.143 259 G CA 0.074 44.666 45.100 -0.846 0.000 0.784 259 G HN 0.187 nan 8.290 nan 0.000 0.541 260 R N 0.526 120.870 120.500 -0.260 0.000 2.075 260 R HA -0.038 4.300 4.340 -0.003 0.000 0.232 260 R C 2.903 179.050 176.300 -0.255 0.000 1.126 260 R CA 1.344 57.330 56.100 -0.189 0.000 0.963 260 R CB -0.478 29.772 30.300 -0.084 0.000 0.858 260 R HN 0.428 nan 8.270 nan 0.000 0.435 261 S N 1.281 116.871 115.700 -0.184 0.000 2.356 261 S HA -0.151 4.317 4.470 -0.003 0.000 0.223 261 S C 1.979 176.459 174.600 -0.200 0.000 1.032 261 S CA 1.179 59.298 58.200 -0.134 0.000 1.005 261 S CB -0.158 63.085 63.200 0.071 0.000 0.867 261 S HN 0.255 nan 8.310 nan 0.000 0.449 262 L N 1.211 122.202 121.223 -0.386 0.000 2.027 262 L HA 0.125 4.462 4.340 -0.003 0.000 0.206 262 L C 2.270 178.992 176.870 -0.247 0.000 1.074 262 L CA 1.819 56.363 54.840 -0.493 0.000 0.745 262 L CB -1.010 40.541 42.059 -0.846 0.000 0.898 262 L HN 0.450 nan 8.230 nan 0.000 0.433 263 L N -0.738 120.381 121.223 -0.174 0.000 2.051 263 L HA -0.270 4.067 4.340 -0.003 0.000 0.214 263 L C 2.730 179.459 176.870 -0.235 0.000 1.076 263 L CA 2.214 56.980 54.840 -0.124 0.000 0.758 263 L CB -0.910 41.033 42.059 -0.193 0.000 0.890 263 L HN 0.499 nan 8.230 nan 0.000 0.433 264 S N -1.401 114.009 115.700 -0.484 0.000 2.382 264 S HA -0.239 4.228 4.470 -0.003 0.000 0.228 264 S C 1.896 176.077 174.600 -0.698 0.000 1.027 264 S CA 1.614 59.345 58.200 -0.781 0.000 0.991 264 S CB -0.195 62.411 63.200 -0.989 0.000 0.823 264 S HN 0.693 nan 8.310 nan 0.000 0.469 265 Q N -0.339 119.155 119.800 -0.510 0.000 2.245 265 Q HA 0.145 4.483 4.340 -0.003 0.000 0.201 265 Q C 2.014 177.853 176.000 -0.268 0.000 0.955 265 Q CA 0.953 56.469 55.803 -0.478 0.000 0.870 265 Q CB -0.107 28.561 28.738 -0.116 0.000 0.945 265 Q HN 0.579 nan 8.270 nan 0.000 0.461 266 M N -0.114 119.373 119.600 -0.189 0.000 2.506 266 M HA 0.012 4.490 4.480 -0.003 0.000 0.260 266 M C 1.000 177.223 176.300 -0.128 0.000 1.104 266 M CA 0.862 56.115 55.300 -0.079 0.000 1.112 266 M CB 0.442 33.015 32.600 -0.044 0.000 1.401 266 M HN 0.138 nan 8.290 nan 0.000 0.473 267 L N -0.850 120.221 121.223 -0.253 0.000 2.818 267 L HA 0.182 4.520 4.340 -0.003 0.000 0.243 267 L C 0.035 176.871 176.870 -0.057 0.000 1.185 267 L CA -0.476 54.170 54.840 -0.323 0.000 0.988 267 L CB -0.429 41.398 42.059 -0.387 0.000 1.292 267 L HN 0.140 nan 8.230 nan 0.000 0.519 268 H N -0.706 118.381 119.070 0.028 0.000 2.897 268 H HA -0.039 4.515 4.556 -0.004 0.000 0.347 268 H C 0.581 175.908 175.328 -0.003 0.000 1.068 268 H CA 0.467 56.522 56.048 0.011 0.000 1.426 268 H CB 0.757 30.524 29.762 0.007 0.000 1.410 268 H HN 0.025 nan 8.280 nan 0.000 0.597 269 Y N 0.459 120.805 120.300 0.077 0.000 2.200 269 Y HA -0.162 4.386 4.550 -0.004 0.000 0.290 269 Y C 1.311 176.568 175.900 -1.071 0.000 1.137 269 Y CA 1.340 59.218 58.100 -0.370 0.000 1.163 269 Y CB 0.143 38.521 38.460 -0.137 0.000 0.988 269 Y HN 0.555 nan 8.280 nan 0.000 0.518 270 D N 0.551 120.616 120.400 -0.559 0.000 2.336 270 D HA 0.064 4.702 4.640 -0.003 0.000 0.249 270 D C -1.949 174.198 176.300 -0.255 0.000 1.213 270 D CA -2.201 51.409 54.000 -0.650 0.000 0.870 270 D CB 1.312 41.990 40.800 -0.203 0.000 1.076 270 D HN 0.024 nan 8.370 nan 0.000 0.483 271 P HA -0.116 nan 4.420 nan 0.000 0.218 271 P C 0.628 177.956 177.300 0.048 0.000 1.146 271 P CA 1.021 64.118 63.100 -0.005 0.000 0.813 271 P CB 0.320 32.063 31.700 0.072 0.000 0.778 272 N N -0.838 117.890 118.700 0.047 0.000 2.396 272 N HA -0.059 4.679 4.740 -0.003 0.000 0.180 272 N C 1.446 176.991 175.510 0.057 0.000 1.028 272 N CA 0.815 53.904 53.050 0.064 0.000 0.893 272 N CB -0.183 38.349 38.487 0.075 0.000 0.967 272 N HN 0.180 nan 8.380 nan 0.000 0.440 273 K N 0.072 120.497 120.400 0.041 0.000 2.356 273 K HA 0.082 4.399 4.320 -0.003 0.000 0.195 273 K C 0.453 177.137 176.600 0.141 0.000 1.037 273 K CA -0.107 56.207 56.287 0.045 0.000 1.014 273 K CB 0.428 32.888 32.500 -0.065 0.000 0.815 273 K HN 0.098 nan 8.250 nan 0.000 0.507 274 R N 2.288 122.879 120.500 0.150 0.000 2.522 274 R HA 0.079 4.417 4.340 -0.003 0.000 0.284 274 R C 0.001 176.395 176.300 0.156 0.000 1.032 274 R CA -0.049 56.163 56.100 0.187 0.000 1.049 274 R CB 0.212 30.611 30.300 0.166 0.000 0.956 274 R HN 0.081 nan 8.270 nan 0.000 0.422 275 I N 3.771 124.431 120.570 0.149 0.000 2.845 275 I HA -0.140 4.028 4.170 -0.003 0.000 0.296 275 I C 0.556 176.754 176.117 0.134 0.000 1.216 275 I CA 0.671 62.052 61.300 0.135 0.000 1.438 275 I CB 0.644 38.717 38.000 0.121 0.000 1.342 275 I HN 0.822 nan 8.210 nan 0.000 0.577 276 S N 5.933 121.712 115.700 0.132 0.000 2.608 276 S HA 0.319 4.787 4.470 -0.003 0.000 0.261 276 S C 1.155 175.838 174.600 0.138 0.000 1.314 276 S CA -0.105 58.182 58.200 0.145 0.000 0.992 276 S CB 1.602 64.879 63.200 0.129 0.000 0.935 276 S HN 0.802 nan 8.310 nan 0.000 0.564 277 A N 1.698 124.605 122.820 0.144 0.000 1.877 277 A HA -0.076 4.242 4.320 -0.003 0.000 0.216 277 A C 2.165 179.777 177.584 0.047 0.000 1.186 277 A CA 2.000 54.079 52.037 0.069 0.000 0.620 277 A CB -1.221 17.775 19.000 -0.006 0.000 0.822 277 A HN 0.979 nan 8.150 nan 0.000 0.443 278 K N -0.143 120.293 120.400 0.061 0.000 2.015 278 K HA -0.174 4.144 4.320 -0.003 0.000 0.216 278 K C 2.058 178.709 176.600 0.085 0.000 1.052 278 K CA 1.921 58.241 56.287 0.056 0.000 0.937 278 K CB -0.502 32.036 32.500 0.064 0.000 0.719 278 K HN 0.364 nan 8.250 nan 0.000 0.446 279 A N 0.318 123.203 122.820 0.107 0.000 1.978 279 A HA -0.113 4.204 4.320 -0.003 0.000 0.220 279 A C 2.280 179.978 177.584 0.191 0.000 1.170 279 A CA 2.006 54.124 52.037 0.135 0.000 0.636 279 A CB -0.913 18.163 19.000 0.127 0.000 0.810 279 A HN 0.508 nan 8.150 nan 0.000 0.448 280 A N -0.446 122.487 122.820 0.188 0.000 1.969 280 A HA 0.031 4.349 4.320 -0.003 0.000 0.218 280 A C 2.097 179.915 177.584 0.391 0.000 1.169 280 A CA 1.314 53.515 52.037 0.272 0.000 0.635 280 A CB -0.459 18.661 19.000 0.201 0.000 0.810 280 A HN 0.475 nan 8.150 nan 0.000 0.445 281 L N -0.981 120.359 121.223 0.196 0.000 2.156 281 L HA -0.099 4.239 4.340 -0.003 0.000 0.208 281 L C 2.697 179.753 176.870 0.309 0.000 1.095 281 L CA 0.826 55.733 54.840 0.111 0.000 0.770 281 L CB -0.318 41.716 42.059 -0.043 0.000 0.914 281 L HN 0.419 nan 8.230 nan 0.000 0.439 282 A N -1.759 121.226 122.820 0.275 0.000 2.252 282 A HA -0.095 4.223 4.320 -0.003 0.000 0.207 282 A C 0.895 178.660 177.584 0.300 0.000 1.194 282 A CA 0.082 52.269 52.037 0.250 0.000 0.809 282 A CB -0.825 18.273 19.000 0.163 0.000 0.814 282 A HN 0.346 nan 8.150 nan 0.000 0.482 283 H N 0.222 119.504 119.070 0.353 0.000 2.562 283 H HA 0.209 4.763 4.556 -0.003 0.000 0.352 283 H C -2.019 173.424 175.328 0.192 0.000 1.125 283 H CA -1.682 54.511 56.048 0.242 0.000 1.379 283 H CB 1.298 31.200 29.762 0.233 0.000 1.464 283 H HN -0.033 nan 8.280 nan 0.000 0.563 284 P HA -0.169 nan 4.420 nan 0.000 0.222 284 P C 1.206 178.594 177.300 0.146 0.000 1.142 284 P CA 0.884 63.965 63.100 -0.032 0.000 0.788 284 P CB -0.252 31.360 31.700 -0.148 0.000 0.767 285 F N -0.829 119.226 119.950 0.174 0.000 2.325 285 F HA -0.043 4.482 4.527 -0.003 0.000 0.299 285 F C 1.322 176.928 175.800 -0.324 0.000 1.090 285 F CA 1.083 58.993 58.000 -0.149 0.000 1.392 285 F CB -0.458 38.305 39.000 -0.396 0.000 1.053 285 F HN -0.198 nan 8.300 nan 0.000 0.521 286 F N 0.027 119.987 119.950 0.016 0.000 2.765 286 F HA 0.161 4.686 4.527 -0.003 0.000 0.302 286 F C 2.189 177.847 175.800 -0.237 0.000 1.111 286 F CA 0.084 57.949 58.000 -0.225 0.000 1.359 286 F CB -1.067 37.869 39.000 -0.107 0.000 1.097 286 F HN -0.034 nan 8.300 nan 0.000 0.577 287 Q N 0.809 120.610 119.800 0.001 0.000 2.152 287 Q HA -0.213 4.125 4.340 -0.003 0.000 0.206 287 Q C 0.955 176.902 176.000 -0.088 0.000 0.985 287 Q CA 1.846 57.632 55.803 -0.028 0.000 0.863 287 Q CB -0.125 28.600 28.738 -0.022 0.000 0.904 287 Q HN 0.418 nan 8.270 nan 0.000 0.422 288 D N -0.716 119.604 120.400 -0.133 0.000 2.738 288 D HA 0.037 4.675 4.640 -0.003 0.000 0.246 288 D C -0.299 175.888 176.300 -0.187 0.000 1.270 288 D CA -0.213 53.702 54.000 -0.141 0.000 0.833 288 D CB -0.057 40.673 40.800 -0.117 0.000 1.040 288 D HN 0.026 nan 8.370 nan 0.000 0.487 289 V N 1.138 120.905 119.914 -0.245 0.000 2.607 289 V HA 0.622 4.739 4.120 -0.003 0.000 0.289 289 V C -0.103 175.848 176.094 -0.237 0.000 1.053 289 V CA 0.300 62.425 62.300 -0.292 0.000 0.996 289 V CB 1.360 32.883 31.823 -0.500 0.000 0.995 289 V HN 0.529 nan 8.190 nan 0.000 0.476 290 T N 2.983 117.436 114.554 -0.168 0.000 2.896 290 T HA 0.449 4.797 4.350 -0.003 0.000 0.297 290 T C -0.739 173.915 174.700 -0.077 0.000 1.108 290 T CA -0.852 61.183 62.100 -0.109 0.000 1.004 290 T CB 1.658 70.475 68.868 -0.086 0.000 1.159 290 T HN 0.757 nan 8.240 nan 0.000 0.499 291 K N 2.479 122.852 120.400 -0.044 0.000 2.290 291 K HA 0.408 4.726 4.320 -0.003 0.000 0.250 291 K C -2.296 174.286 176.600 -0.031 0.000 1.092 291 K CA -1.771 54.503 56.287 -0.021 0.000 1.006 291 K CB 0.016 32.522 32.500 0.010 0.000 1.549 291 K HN 0.439 nan 8.250 nan 0.000 0.436 292 P HA 0.018 nan 4.420 nan 0.000 0.274 292 P C -0.843 176.438 177.300 -0.031 0.000 1.260 292 P CA -0.595 62.479 63.100 -0.044 0.000 0.793 292 P CB 0.584 32.248 31.700 -0.059 0.000 1.048 293 V N 1.680 121.590 119.914 -0.007 0.000 2.432 293 V HA 0.296 4.414 4.120 -0.003 0.000 0.275 293 V C -1.851 174.264 176.094 0.035 0.000 1.043 293 V CA -1.548 60.758 62.300 0.009 0.000 0.925 293 V CB 0.412 32.247 31.823 0.020 0.000 0.985 293 V HN 0.604 nan 8.190 nan 0.000 0.466 294 P HA 0.147 nan 4.420 nan 0.000 0.271 294 P C -0.600 176.801 177.300 0.168 0.000 1.218 294 P CA -0.308 62.842 63.100 0.083 0.000 0.780 294 P CB 0.377 32.011 31.700 -0.110 0.000 0.901 295 H N 1.690 120.868 119.070 0.180 0.000 3.160 295 H HA 0.261 4.815 4.556 -0.003 0.000 0.257 295 H C -0.498 174.960 175.328 0.217 0.000 1.140 295 H CA 0.227 56.372 56.048 0.161 0.000 1.492 295 H CB -0.709 29.134 29.762 0.135 0.000 1.529 295 H HN 0.143 nan 8.280 nan 0.000 0.490 296 L N 5.339 126.525 121.223 -0.063 0.000 2.295 296 L HA 0.432 4.770 4.340 -0.003 0.000 0.285 296 L C 0.186 177.001 176.870 -0.091 0.000 1.035 296 L CA -0.144 54.676 54.840 -0.032 0.000 0.806 296 L CB 1.056 43.067 42.059 -0.081 0.000 1.214 296 L HN 0.626 nan 8.230 nan 0.000 0.426 297 R N 0.000 120.504 120.500 0.007 0.000 2.786 297 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 297 R CA 0.000 56.100 56.100 0.001 0.000 0.921 297 R CB 0.000 30.333 30.300 0.055 0.000 0.687 297 R HN 0.000 nan 8.270 nan 0.000 0.535