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 2zun_1_B DATA FIRST_RESID 32 DATA SEQUENCE TYQTPTGIYY EVRGDTIYMI NVTSGEETPI HLFGVNWFGF ETPNHVVHGL DATA SEQUENCE WKRNWEDMLL QIKSLGFNAI RLPFCTESVK PGTQPIGIDY SKNPDLRGLD DATA SEQUENCE SLQIMEKIIK KAGDLGIFVL LDYHRIGCTH IEPLWYTEDF SEEDFINTWI DATA SEQUENCE EVAKRFGKYW NVIGADLKNE PHSVTSPPAA YTDGTGATWG MGNPATDWNL DATA SEQUENCE AAERIGKAIL KVAPHWLIFV EGTQFTNPKT DSSYKWGYNA WWGGNLMAVK DATA SEQUENCE DYPVNLPKNK LVYSPHVYGP DVYNQPYFGP AKGFPDNLPD IWYHHFGYVK DATA SEQUENCE LELGYSVVIG EFGGKYGHGG DPRDVIWQNK LVDWMIENKF CDFFYWSWNP DATA SEQUENCE DSGDTGGILQ DDWTTIWEDK YNNLKRLMD 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 32 T HA 0.000 nan 4.350 nan 0.000 0.228 32 T C 0.000 174.160 174.700 -0.900 0.000 1.109 32 T CA 0.000 61.545 62.100 -0.925 0.000 1.349 32 T CB 0.000 68.731 68.868 -0.229 0.000 0.612 33 Y N 2.082 122.059 120.300 -0.538 0.000 2.053 33 Y HA 0.218 4.770 4.550 0.003 0.000 0.277 33 Y C 1.092 176.897 175.900 -0.157 0.000 1.159 33 Y CA 0.564 58.492 58.100 -0.288 0.000 1.125 33 Y CB -1.507 36.863 38.460 -0.149 0.000 0.969 33 Y HN 0.150 nan 8.280 nan 0.000 0.492 34 Q N 0.947 120.696 119.800 -0.085 0.000 2.297 34 Q HA 0.407 4.749 4.340 0.003 0.000 0.267 34 Q C -0.429 175.700 176.000 0.216 0.000 1.006 34 Q CA 0.619 56.463 55.803 0.068 0.000 0.896 34 Q CB 0.906 29.661 28.738 0.027 0.000 1.186 34 Q HN 0.466 nan 8.270 nan 0.000 0.392 35 T N 2.642 117.248 114.554 0.088 0.000 3.393 35 T HA 0.389 4.741 4.350 0.003 0.000 0.359 35 T C -2.433 172.169 174.700 -0.163 0.000 1.380 35 T CA -1.167 60.897 62.100 -0.060 0.000 1.132 35 T CB 0.902 69.837 68.868 0.112 0.000 1.284 35 T HN 0.446 nan 8.240 nan 0.000 0.477 36 P HA 0.167 nan 4.420 nan 0.000 0.249 36 P C 0.913 178.166 177.300 -0.078 0.000 1.229 36 P CA 0.352 63.356 63.100 -0.159 0.000 0.788 36 P CB 0.104 31.716 31.700 -0.146 0.000 1.072 37 T N -6.276 108.240 114.554 -0.064 0.000 2.975 37 T HA 0.414 4.766 4.350 0.003 0.000 0.257 37 T C 1.485 176.236 174.700 0.086 0.000 1.003 37 T CA 0.759 62.907 62.100 0.080 0.000 0.932 37 T CB -0.048 68.970 68.868 0.251 0.000 1.087 37 T HN 0.145 nan 8.240 nan 0.000 0.512 38 G N 1.548 110.383 108.800 0.059 0.000 2.234 38 G HA2 -0.153 3.809 3.960 0.003 0.000 0.235 38 G HA3 -0.153 3.809 3.960 0.003 0.000 0.235 38 G C -0.091 174.864 174.900 0.091 0.000 0.997 38 G CA 0.045 45.179 45.100 0.057 0.000 0.623 38 G HN 0.542 nan 8.290 nan 0.000 0.514 39 I N 0.317 120.973 120.570 0.144 0.000 2.460 39 I HA 0.629 4.801 4.170 0.003 0.000 0.298 39 I C -0.432 175.789 176.117 0.174 0.000 0.989 39 I CA -1.407 59.963 61.300 0.116 0.000 1.173 39 I CB 1.315 39.402 38.000 0.144 0.000 1.338 39 I HN 0.158 nan 8.210 nan 0.000 0.456 40 Y N 5.908 126.166 120.300 -0.070 0.000 2.373 40 Y HA 0.483 5.034 4.550 0.003 0.000 0.336 40 Y C -1.386 174.471 175.900 -0.071 0.000 0.979 40 Y CA -0.724 57.409 58.100 0.055 0.000 1.080 40 Y CB 1.477 40.002 38.460 0.107 0.000 1.190 40 Y HN 0.378 nan 8.280 nan 0.000 0.446 41 Y N 4.265 124.546 120.300 -0.032 0.000 2.342 41 Y HA 0.497 5.049 4.550 0.003 0.000 0.334 41 Y C -0.107 175.756 175.900 -0.062 0.000 1.067 41 Y CA -0.567 57.547 58.100 0.023 0.000 1.128 41 Y CB 1.561 40.031 38.460 0.017 0.000 1.200 41 Y HN 0.629 nan 8.280 nan 0.000 0.464 42 E N -0.424 119.928 120.200 0.253 0.000 2.437 42 E HA 0.726 5.078 4.350 0.003 0.000 0.280 42 E C -2.208 174.523 176.600 0.218 0.000 1.044 42 E CA -1.113 55.413 56.400 0.209 0.000 0.826 42 E CB 1.684 31.560 29.700 0.294 0.000 1.358 42 E HN 0.248 nan 8.360 nan 0.000 0.459 43 V N 1.117 121.128 119.914 0.162 0.000 2.459 43 V HA 0.533 4.655 4.120 0.003 0.000 0.295 43 V C -0.475 175.710 176.094 0.152 0.000 1.029 43 V CA -0.685 61.709 62.300 0.157 0.000 0.874 43 V CB 1.163 33.036 31.823 0.082 0.000 0.985 43 V HN 0.564 nan 8.190 nan 0.000 0.438 44 R N 3.221 123.846 120.500 0.209 0.000 2.513 44 R HA 0.708 5.050 4.340 0.003 0.000 0.301 44 R C 0.715 177.093 176.300 0.130 0.000 0.968 44 R CA -0.062 56.099 56.100 0.102 0.000 0.872 44 R CB 1.829 32.087 30.300 -0.069 0.000 1.177 44 R HN 0.999 nan 8.270 nan 0.000 0.444 45 G N 3.139 111.972 108.800 0.055 0.000 2.574 45 G HA2 -0.403 3.559 3.960 0.003 0.000 0.301 45 G HA3 -0.403 3.559 3.960 0.003 0.000 0.301 45 G C -0.154 174.767 174.900 0.035 0.000 1.166 45 G CA 0.750 45.871 45.100 0.035 0.000 0.971 45 G HN 0.771 nan 8.290 nan 0.000 0.542 46 D N -0.335 120.088 120.400 0.039 0.000 2.650 46 D HA 0.459 5.101 4.640 0.003 0.000 0.265 46 D C 0.289 176.605 176.300 0.026 0.000 1.339 46 D CA 0.463 54.481 54.000 0.029 0.000 0.816 46 D CB 0.265 41.059 40.800 -0.010 0.000 1.091 46 D HN 0.502 nan 8.370 nan 0.000 0.483 47 T N 0.636 115.232 114.554 0.070 0.000 2.829 47 T HA 0.488 4.840 4.350 0.003 0.000 0.280 47 T C 0.321 175.046 174.700 0.043 0.000 0.999 47 T CA -0.565 61.543 62.100 0.013 0.000 0.983 47 T CB 1.635 70.491 68.868 -0.019 0.000 0.968 47 T HN 0.050 nan 8.240 nan 0.000 0.446 48 I N 2.995 123.523 120.570 -0.070 0.000 2.474 48 I HA 0.324 4.496 4.170 0.003 0.000 0.287 48 I C -0.722 175.326 176.117 -0.116 0.000 1.048 48 I CA -0.376 60.916 61.300 -0.014 0.000 1.383 48 I CB 0.548 38.516 38.000 -0.053 0.000 1.412 48 I HN 0.583 nan 8.210 nan 0.000 0.531 49 Y N 5.297 125.639 120.300 0.071 0.000 2.485 49 Y HA 0.509 5.061 4.550 0.003 0.000 0.345 49 Y C -0.022 175.966 175.900 0.146 0.000 0.998 49 Y CA -0.841 57.310 58.100 0.084 0.000 1.059 49 Y CB 2.112 40.620 38.460 0.080 0.000 1.234 49 Y HN 0.418 nan 8.280 nan 0.000 0.461 50 M N 5.130 124.891 119.600 0.268 0.000 2.114 50 M HA 0.536 5.018 4.480 0.003 0.000 0.332 50 M C -1.949 174.439 176.300 0.146 0.000 1.014 50 M CA -0.293 55.109 55.300 0.169 0.000 0.956 50 M CB 0.408 33.155 32.600 0.245 0.000 1.551 50 M HN 0.513 nan 8.290 nan 0.000 0.427 51 I N 4.650 125.279 120.570 0.098 0.000 2.354 51 I HA 0.269 4.441 4.170 0.003 0.000 0.292 51 I C -0.219 175.943 176.117 0.075 0.000 0.989 51 I CA -0.639 60.730 61.300 0.115 0.000 1.188 51 I CB 1.407 39.507 38.000 0.166 0.000 1.342 51 I HN 0.690 nan 8.210 nan 0.000 0.457 52 N N 6.216 124.949 118.700 0.054 0.000 2.420 52 N HA 0.092 4.833 4.740 0.003 0.000 0.249 52 N C 0.882 176.410 175.510 0.030 0.000 1.033 52 N CA -0.222 52.847 53.050 0.032 0.000 0.944 52 N CB 1.841 40.333 38.487 0.009 0.000 1.113 52 N HN 0.567 nan 8.380 nan 0.000 0.502 53 V N 2.350 122.287 119.914 0.039 0.000 2.343 53 V HA -0.143 3.979 4.120 0.003 0.000 0.247 53 V C 1.913 178.007 176.094 -0.000 0.000 1.051 53 V CA 1.717 64.029 62.300 0.020 0.000 1.036 53 V CB -1.188 30.654 31.823 0.032 0.000 0.654 53 V HN 0.538 nan 8.190 nan 0.000 0.451 54 T N 1.651 116.205 114.554 0.000 0.000 2.643 54 T HA -0.164 4.188 4.350 0.003 0.000 0.264 54 T C 2.161 176.853 174.700 -0.015 0.000 1.045 54 T CA 2.664 64.758 62.100 -0.010 0.000 1.155 54 T CB -0.524 68.337 68.868 -0.012 0.000 0.863 54 T HN 0.873 nan 8.240 nan 0.000 0.420 55 S N 0.165 115.858 115.700 -0.012 0.000 2.453 55 S HA 0.193 4.665 4.470 0.003 0.000 0.231 55 S C 1.969 176.563 174.600 -0.010 0.000 1.005 55 S CA 1.291 59.483 58.200 -0.013 0.000 0.949 55 S CB -0.460 62.732 63.200 -0.013 0.000 0.774 55 S HN 0.840 nan 8.310 nan 0.000 0.510 56 G N 0.647 109.443 108.800 -0.007 0.000 2.205 56 G HA2 -0.263 3.699 3.960 0.003 0.000 0.261 56 G HA3 -0.263 3.699 3.960 0.003 0.000 0.261 56 G C -0.169 174.734 174.900 0.005 0.000 0.980 56 G CA 0.264 45.360 45.100 -0.007 0.000 0.632 56 G HN 0.633 nan 8.290 nan 0.000 0.533 57 E N 0.877 121.085 120.200 0.013 0.000 2.414 57 E HA 0.336 4.688 4.350 0.003 0.000 0.263 57 E C -0.053 176.580 176.600 0.055 0.000 1.000 57 E CA 0.454 56.872 56.400 0.029 0.000 0.914 57 E CB 0.409 30.125 29.700 0.026 0.000 0.948 57 E HN 0.520 nan 8.360 nan 0.000 0.444 58 E N 1.934 122.179 120.200 0.075 0.000 2.255 58 E HA 0.175 4.527 4.350 0.003 0.000 0.245 58 E C -1.321 175.418 176.600 0.232 0.000 0.909 58 E CA -0.282 56.194 56.400 0.127 0.000 0.747 58 E CB 1.508 31.232 29.700 0.040 0.000 1.215 58 E HN 0.253 nan 8.360 nan 0.000 0.424 59 T N 4.471 119.171 114.554 0.244 0.000 2.767 59 T HA 0.328 4.680 4.350 0.003 0.000 0.284 59 T C -2.347 172.403 174.700 0.082 0.000 0.973 59 T CA -1.676 60.533 62.100 0.181 0.000 0.996 59 T CB 1.083 70.015 68.868 0.106 0.000 0.927 59 T HN 0.217 nan 8.240 nan 0.000 0.456 60 P HA 0.335 nan 4.420 nan 0.000 0.276 60 P C -0.553 176.517 177.300 -0.384 0.000 1.235 60 P CA -0.443 62.237 63.100 -0.699 0.000 0.772 60 P CB 0.604 31.955 31.700 -0.582 0.000 0.871 61 I N 1.246 121.577 120.570 -0.398 0.000 2.846 61 I HA 0.587 4.759 4.170 0.003 0.000 0.307 61 I C -0.200 175.693 176.117 -0.373 0.000 1.053 61 I CA -1.166 59.896 61.300 -0.396 0.000 1.050 61 I CB 2.399 40.151 38.000 -0.415 0.000 1.239 61 I HN 0.411 nan 8.210 nan 0.000 0.439 62 H N 4.059 122.932 119.070 -0.328 0.000 2.621 62 H HA 0.626 5.183 4.556 0.003 0.000 0.360 62 H C -1.672 173.364 175.328 -0.487 0.000 1.163 62 H CA -1.327 54.491 56.048 -0.384 0.000 1.194 62 H CB 2.448 31.905 29.762 -0.509 0.000 1.649 62 H HN 0.568 nan 8.280 nan 0.000 0.532 63 L N 3.196 124.314 121.223 -0.174 0.000 2.337 63 L HA 0.210 4.552 4.340 0.003 0.000 0.269 63 L C -1.118 175.496 176.870 -0.427 0.000 1.018 63 L CA -0.668 53.998 54.840 -0.290 0.000 0.876 63 L CB 0.455 42.333 42.059 -0.301 0.000 1.236 63 L HN 0.500 nan 8.230 nan 0.000 0.436 64 F N 2.119 121.813 119.950 -0.425 0.000 2.384 64 F HA 0.504 5.033 4.527 0.003 0.000 0.359 64 F C 0.992 176.551 175.800 -0.402 0.000 1.143 64 F CA -1.217 56.362 58.000 -0.702 0.000 1.216 64 F CB 0.669 39.554 39.000 -0.192 0.000 1.512 64 F HN 0.304 nan 8.300 nan 0.000 0.573 65 G N 0.954 109.347 108.800 -0.678 0.000 2.597 65 G HA2 0.733 4.695 3.960 0.003 0.000 0.317 65 G HA3 0.733 4.695 3.960 0.003 0.000 0.317 65 G C -1.165 173.725 174.900 -0.016 0.000 1.230 65 G CA -0.852 44.044 45.100 -0.340 0.000 0.996 65 G HN 0.397 nan 8.290 nan 0.000 0.490 66 V N -2.104 117.852 119.914 0.070 0.000 2.925 66 V HA 0.634 4.756 4.120 0.003 0.000 0.311 66 V C -0.928 175.292 176.094 0.210 0.000 1.104 66 V CA -1.568 60.738 62.300 0.011 0.000 0.954 66 V CB 1.839 33.366 31.823 -0.494 0.000 1.022 66 V HN 0.592 nan 8.190 nan 0.000 0.427 67 N N 2.790 121.603 118.700 0.188 0.000 2.419 67 N HA 0.467 5.209 4.740 0.003 0.000 0.264 67 N C -1.456 174.110 175.510 0.092 0.000 1.031 67 N CA -0.228 52.903 53.050 0.135 0.000 0.951 67 N CB 1.116 39.661 38.487 0.097 0.000 1.101 67 N HN 0.885 nan 8.380 nan 0.000 0.488 68 W N 6.963 128.222 121.300 -0.068 0.000 2.338 68 W HA 0.345 5.007 4.660 0.004 0.000 0.315 68 W C -1.355 175.115 176.519 -0.081 0.000 1.005 68 W CA -2.035 55.263 57.345 -0.080 0.000 1.380 68 W CB -0.263 29.170 29.460 -0.045 0.000 1.235 68 W HN 0.398 nan 8.180 nan 0.000 0.409 69 F N 2.750 122.683 119.950 -0.028 0.000 2.380 69 F HA 0.887 5.416 4.527 0.003 0.000 0.319 69 F C 0.948 176.502 175.800 -0.411 0.000 1.113 69 F CA -0.096 57.766 58.000 -0.230 0.000 1.056 69 F CB 1.420 40.257 39.000 -0.272 0.000 1.289 69 F HN 0.513 nan 8.300 nan 0.000 0.515 70 G N 0.508 109.250 108.800 -0.096 0.000 3.382 70 G HA2 -0.212 3.750 3.960 0.003 0.000 0.214 70 G HA3 -0.212 3.750 3.960 0.003 0.000 0.214 70 G C 0.467 175.239 174.900 -0.214 0.000 1.025 70 G CA -0.164 44.718 45.100 -0.364 0.000 0.869 70 G HN 0.563 nan 8.290 nan 0.000 0.458 71 F N 2.582 122.478 119.950 -0.090 0.000 2.604 71 F HA 0.171 4.700 4.527 0.003 0.000 0.298 71 F C 2.393 178.185 175.800 -0.014 0.000 1.131 71 F CA 1.478 59.450 58.000 -0.047 0.000 1.457 71 F CB 0.446 39.409 39.000 -0.062 0.000 1.095 71 F HN 0.339 nan 8.300 nan 0.000 0.574 72 E N 0.474 120.745 120.200 0.118 0.000 2.463 72 E HA 0.035 4.387 4.350 0.003 0.000 0.193 72 E C 0.474 177.089 176.600 0.025 0.000 1.041 72 E CA 0.346 56.794 56.400 0.080 0.000 0.879 72 E CB -0.740 29.002 29.700 0.070 0.000 0.997 72 E HN 0.325 nan 8.360 nan 0.000 0.478 73 T N -2.681 111.864 114.554 -0.015 0.000 2.905 73 T HA 0.433 4.785 4.350 0.003 0.000 0.283 73 T C -2.132 172.439 174.700 -0.215 0.000 1.031 73 T CA -1.888 60.207 62.100 -0.008 0.000 1.002 73 T CB 1.900 70.883 68.868 0.190 0.000 1.200 73 T HN -0.347 nan 8.240 nan 0.000 0.560 74 P HA -0.007 nan 4.420 nan 0.000 0.222 74 P C 0.729 177.971 177.300 -0.097 0.000 1.147 74 P CA 0.893 63.894 63.100 -0.165 0.000 0.790 74 P CB -0.300 31.413 31.700 0.021 0.000 0.780 75 N N -1.200 117.499 118.700 -0.002 0.000 2.396 75 N HA -0.127 4.615 4.740 0.003 0.000 0.180 75 N C 0.400 175.988 175.510 0.130 0.000 1.028 75 N CA 0.553 53.650 53.050 0.077 0.000 0.893 75 N CB -1.185 37.338 38.487 0.060 0.000 0.967 75 N HN 0.284 nan 8.380 nan 0.000 0.440 76 H N -1.906 117.198 119.070 0.057 0.000 2.820 76 H HA -0.125 4.433 4.556 0.003 0.000 0.295 76 H C -0.560 174.706 175.328 -0.103 0.000 1.187 76 H CA 0.902 56.987 56.048 0.061 0.000 1.144 76 H CB -1.867 27.952 29.762 0.095 0.000 1.354 76 H HN 0.177 nan 8.280 nan 0.000 0.395 77 V N -0.361 119.317 119.914 -0.394 0.000 3.098 77 V HA 0.375 4.497 4.120 0.003 0.000 0.294 77 V C -0.098 175.383 176.094 -1.021 0.000 1.351 77 V CA -0.406 61.251 62.300 -1.072 0.000 0.999 77 V CB 2.427 33.952 31.823 -0.496 0.000 1.104 77 V HN 0.250 nan 8.190 nan 0.000 0.438 78 V N 3.127 122.143 119.914 -1.498 0.000 2.814 78 V HA 0.258 4.380 4.120 0.003 0.000 0.307 78 V C 0.621 176.395 176.094 -0.532 0.000 1.089 78 V CA 0.138 61.780 62.300 -1.096 0.000 1.212 78 V CB -0.530 30.196 31.823 -1.829 0.000 0.912 78 V HN 0.946 nan 8.190 nan 0.000 0.497 79 H N 2.573 121.384 119.070 -0.432 0.000 2.679 79 H HA 0.498 5.056 4.556 0.003 0.000 0.369 79 H C 1.417 176.202 175.328 -0.906 0.000 1.178 79 H CA -0.068 55.739 56.048 -0.401 0.000 1.419 79 H CB 1.101 30.838 29.762 -0.041 0.000 1.458 79 H HN 1.175 nan 8.280 nan 0.000 0.605 80 G N 1.024 108.512 108.800 -2.186 0.000 2.213 80 G HA2 -0.248 3.714 3.960 0.003 0.000 0.226 80 G HA3 -0.248 3.714 3.960 0.003 0.000 0.226 80 G C 0.870 174.876 174.900 -1.489 0.000 0.992 80 G CA 0.092 43.519 45.100 -2.789 0.000 0.632 80 G HN 0.526 nan 8.290 nan 0.000 0.511 81 L N 0.026 120.753 121.223 -0.827 0.000 2.675 81 L HA 0.157 4.499 4.340 0.003 0.000 0.238 81 L C 2.263 178.969 176.870 -0.275 0.000 1.155 81 L CA 1.326 55.948 54.840 -0.364 0.000 0.881 81 L CB -0.691 41.242 42.059 -0.210 0.000 1.008 81 L HN 0.710 nan 8.230 nan 0.000 0.443 82 W N -1.702 119.399 121.300 -0.330 0.000 3.107 82 W HA 0.193 4.855 4.660 0.003 0.000 0.293 82 W C 1.832 178.213 176.519 -0.230 0.000 1.239 82 W CA -0.254 56.930 57.345 -0.268 0.000 1.653 82 W CB -0.066 29.230 29.460 -0.273 0.000 1.068 82 W HN -0.238 nan 8.180 nan 0.000 0.615 83 K N 0.370 120.509 120.400 -0.435 0.000 2.435 83 K HA 0.243 4.565 4.320 0.003 0.000 0.199 83 K C 0.177 176.654 176.600 -0.206 0.000 1.153 83 K CA 0.505 56.630 56.287 -0.269 0.000 0.974 83 K CB 0.447 32.681 32.500 -0.443 0.000 0.997 83 K HN -0.055 nan 8.250 nan 0.000 0.547 84 R N 0.451 120.793 120.500 -0.264 0.000 2.855 84 R HA 0.269 4.611 4.340 0.003 0.000 0.266 84 R C -0.474 175.798 176.300 -0.048 0.000 1.034 84 R CA -0.694 55.335 56.100 -0.119 0.000 0.944 84 R CB 0.685 30.937 30.300 -0.079 0.000 1.219 84 R HN 0.072 nan 8.270 nan 0.000 0.474 85 N N 1.480 120.172 118.700 -0.014 0.000 2.524 85 N HA 0.073 4.815 4.740 0.003 0.000 0.283 85 N C 1.010 176.559 175.510 0.064 0.000 1.142 85 N CA -0.340 52.714 53.050 0.007 0.000 0.984 85 N CB 0.867 39.300 38.487 -0.090 0.000 1.155 85 N HN 0.586 nan 8.380 nan 0.000 0.467 86 W N 3.546 124.893 121.300 0.078 0.000 2.418 86 W HA -0.025 4.637 4.660 0.004 0.000 0.292 86 W C 1.247 177.875 176.519 0.183 0.000 1.213 86 W CA 0.405 57.880 57.345 0.217 0.000 1.283 86 W CB -0.724 28.852 29.460 0.192 0.000 1.119 86 W HN 0.664 nan 8.180 nan 0.000 0.542 87 E N 1.211 120.922 120.200 -0.815 0.000 2.031 87 E HA -0.218 4.134 4.350 0.003 0.000 0.193 87 E C 1.843 178.265 176.600 -0.297 0.000 0.994 87 E CA 2.095 58.061 56.400 -0.723 0.000 0.800 87 E CB -0.217 28.941 29.700 -0.903 0.000 0.752 87 E HN -0.105 nan 8.360 nan 0.000 0.447 88 D N -0.066 120.189 120.400 -0.242 0.000 2.172 88 D HA -0.209 4.433 4.640 0.003 0.000 0.196 88 D C 1.823 178.071 176.300 -0.088 0.000 0.999 88 D CA 0.986 54.907 54.000 -0.131 0.000 0.856 88 D CB -0.136 40.610 40.800 -0.091 0.000 0.934 88 D HN 0.225 nan 8.370 nan 0.000 0.453 89 M N 0.145 119.708 119.600 -0.062 0.000 2.065 89 M HA -0.107 4.375 4.480 0.003 0.000 0.259 89 M C 2.426 178.528 176.300 -0.330 0.000 1.069 89 M CA 1.028 56.257 55.300 -0.117 0.000 1.110 89 M CB -1.068 31.416 32.600 -0.192 0.000 1.328 89 M HN 0.067 nan 8.290 nan 0.000 0.405 90 L N -0.567 120.519 121.223 -0.229 0.000 1.989 90 L HA -0.270 4.072 4.340 0.003 0.000 0.211 90 L C 2.414 179.170 176.870 -0.189 0.000 1.071 90 L CA 1.276 55.997 54.840 -0.199 0.000 0.749 90 L CB -0.818 41.238 42.059 -0.004 0.000 0.890 90 L HN 0.297 nan 8.230 nan 0.000 0.431 91 L N -0.711 120.429 121.223 -0.138 0.000 2.042 91 L HA -0.294 4.048 4.340 0.003 0.000 0.210 91 L C 2.706 179.516 176.870 -0.101 0.000 1.076 91 L CA 1.475 56.254 54.840 -0.103 0.000 0.749 91 L CB -0.633 41.371 42.059 -0.092 0.000 0.893 91 L HN 0.398 nan 8.230 nan 0.000 0.432 92 Q N 0.472 120.209 119.800 -0.105 0.000 2.084 92 Q HA -0.217 4.125 4.340 0.003 0.000 0.202 92 Q C 2.372 178.302 176.000 -0.118 0.000 0.978 92 Q CA 1.640 57.415 55.803 -0.046 0.000 0.844 92 Q CB -0.048 28.748 28.738 0.097 0.000 0.898 92 Q HN 0.521 nan 8.270 nan 0.000 0.426 93 I N 0.608 120.936 120.570 -0.404 0.000 2.163 93 I HA -0.286 3.886 4.170 0.003 0.000 0.243 93 I C 2.444 178.529 176.117 -0.053 0.000 1.085 93 I CA 1.286 62.288 61.300 -0.498 0.000 1.347 93 I CB -0.223 37.248 38.000 -0.881 0.000 1.044 93 I HN 0.145 nan 8.210 nan 0.000 0.408 94 K N 1.338 121.692 120.400 -0.077 0.000 2.097 94 K HA -0.161 4.161 4.320 0.003 0.000 0.205 94 K C 2.201 178.803 176.600 0.003 0.000 1.050 94 K CA 1.919 58.207 56.287 0.002 0.000 0.938 94 K CB -0.450 32.041 32.500 -0.016 0.000 0.718 94 K HN 0.350 nan 8.250 nan 0.000 0.442 95 S N -0.014 115.673 115.700 -0.022 0.000 2.440 95 S HA -0.121 4.350 4.470 0.003 0.000 0.238 95 S C 1.661 176.246 174.600 -0.025 0.000 1.010 95 S CA 1.131 59.319 58.200 -0.021 0.000 0.972 95 S CB -0.450 62.730 63.200 -0.032 0.000 0.774 95 S HN 0.351 nan 8.310 nan 0.000 0.501 96 L N 0.825 122.034 121.223 -0.022 0.000 2.591 96 L HA 0.358 4.700 4.340 0.003 0.000 0.228 96 L C 1.833 178.627 176.870 -0.127 0.000 1.133 96 L CA 0.375 55.173 54.840 -0.069 0.000 0.880 96 L CB -0.294 41.706 42.059 -0.099 0.000 1.033 96 L HN 0.605 nan 8.230 nan 0.000 0.450 97 G N -0.981 107.756 108.800 -0.105 0.000 2.176 97 G HA2 -0.269 3.693 3.960 0.003 0.000 0.232 97 G HA3 -0.269 3.693 3.960 0.003 0.000 0.232 97 G C 0.110 174.951 174.900 -0.099 0.000 0.986 97 G CA -0.594 44.447 45.100 -0.099 0.000 0.643 97 G HN 0.104 nan 8.290 nan 0.000 0.522 98 F N 1.366 121.398 119.950 0.137 0.000 2.418 98 F HA 0.503 5.032 4.527 0.003 0.000 0.341 98 F C 1.359 177.214 175.800 0.093 0.000 1.120 98 F CA -0.238 57.836 58.000 0.124 0.000 1.232 98 F CB 0.983 39.999 39.000 0.026 0.000 1.175 98 F HN 0.192 nan 8.300 nan 0.000 0.569 99 N N 0.520 119.396 118.700 0.293 0.000 2.167 99 N HA 0.393 5.135 4.740 0.003 0.000 0.234 99 N C -1.062 174.573 175.510 0.207 0.000 1.312 99 N CA 0.018 53.186 53.050 0.196 0.000 0.861 99 N CB 0.615 39.218 38.487 0.194 0.000 1.217 99 N HN 0.488 nan 8.380 nan 0.000 0.504 100 A N 0.434 123.363 122.820 0.182 0.000 2.547 100 A HA 0.753 5.075 4.320 0.003 0.000 0.297 100 A C -1.545 176.192 177.584 0.255 0.000 1.056 100 A CA -0.614 51.549 52.037 0.208 0.000 0.688 100 A CB 1.249 20.294 19.000 0.075 0.000 1.282 100 A HN 0.156 nan 8.150 nan 0.000 0.400 101 I N 1.108 121.877 120.570 0.333 0.000 2.533 101 I HA 0.490 4.662 4.170 0.003 0.000 0.290 101 I C -0.015 176.209 176.117 0.179 0.000 1.056 101 I CA -0.520 60.940 61.300 0.267 0.000 1.057 101 I CB 2.261 40.337 38.000 0.127 0.000 1.240 101 I HN 0.781 nan 8.210 nan 0.000 0.423 102 R N 5.558 126.094 120.500 0.059 0.000 2.255 102 R HA 0.544 4.886 4.340 0.003 0.000 0.326 102 R C -1.626 174.653 176.300 -0.036 0.000 0.986 102 R CA -0.661 55.268 56.100 -0.285 0.000 0.847 102 R CB 1.091 31.036 30.300 -0.592 0.000 1.111 102 R HN 0.456 nan 8.270 nan 0.000 0.452 103 L N 7.935 129.124 121.223 -0.056 0.000 2.297 103 L HA 0.473 4.815 4.340 0.003 0.000 0.277 103 L C -2.384 174.537 176.870 0.085 0.000 1.040 103 L CA -2.309 52.540 54.840 0.016 0.000 0.867 103 L CB 1.490 43.496 42.059 -0.087 0.000 1.244 103 L HN 0.606 nan 8.230 nan 0.000 0.433 104 P HA 0.298 nan 4.420 nan 0.000 0.271 104 P C -1.305 176.100 177.300 0.175 0.000 1.218 104 P CA 0.163 63.307 63.100 0.074 0.000 0.780 104 P CB 0.573 32.167 31.700 -0.175 0.000 0.901 105 F N 0.477 120.445 119.950 0.030 0.000 2.645 105 F HA 0.710 5.238 4.527 0.003 0.000 0.310 105 F C -1.087 174.719 175.800 0.010 0.000 1.102 105 F CA -1.325 56.655 58.000 -0.033 0.000 0.952 105 F CB 0.418 39.266 39.000 -0.254 0.000 1.326 105 F HN 0.472 nan 8.300 nan 0.000 0.456 106 C N -0.606 118.784 119.300 0.149 0.000 2.771 106 C HA 0.656 5.118 4.460 0.003 0.000 0.333 106 C C 1.479 176.535 174.990 0.109 0.000 1.267 106 C CA 0.299 59.362 59.018 0.075 0.000 1.721 106 C CB 1.195 28.975 27.740 0.068 0.000 2.222 106 C HN 1.072 nan 8.230 nan 0.000 0.485 107 T N 0.853 115.437 114.554 0.051 0.000 2.624 107 T HA -0.193 4.158 4.350 0.003 0.000 0.268 107 T C 1.572 176.291 174.700 0.032 0.000 1.041 107 T CA 2.365 64.455 62.100 -0.016 0.000 1.159 107 T CB -0.375 68.426 68.868 -0.111 0.000 0.863 107 T HN 0.820 nan 8.240 nan 0.000 0.434 108 E N 1.201 121.452 120.200 0.085 0.000 2.085 108 E HA -0.095 4.257 4.350 0.003 0.000 0.194 108 E C 2.592 179.278 176.600 0.142 0.000 0.994 108 E CA 1.211 57.688 56.400 0.128 0.000 0.801 108 E CB -0.450 29.394 29.700 0.239 0.000 0.743 108 E HN 0.463 nan 8.360 nan 0.000 0.453 109 S N 0.595 116.435 115.700 0.234 0.000 2.469 109 S HA -0.111 4.361 4.470 0.003 0.000 0.238 109 S C 1.871 176.486 174.600 0.024 0.000 0.998 109 S CA 1.109 59.442 58.200 0.222 0.000 0.957 109 S CB -0.130 63.259 63.200 0.314 0.000 0.764 109 S HN 0.265 nan 8.310 nan 0.000 0.514 110 V N -1.913 117.974 119.914 -0.045 0.000 3.177 110 V HA 0.400 4.522 4.120 0.003 0.000 0.342 110 V C -0.223 175.823 176.094 -0.081 0.000 1.379 110 V CA -0.408 61.808 62.300 -0.140 0.000 1.191 110 V CB -0.349 31.273 31.823 -0.335 0.000 1.167 110 V HN 0.005 nan 8.190 nan 0.000 0.471 111 K N 2.583 122.962 120.400 -0.036 0.000 2.206 111 K HA 0.566 4.888 4.320 0.003 0.000 0.264 111 K C -2.822 173.761 176.600 -0.027 0.000 0.967 111 K CA -2.381 53.892 56.287 -0.022 0.000 0.844 111 K CB 1.685 34.186 32.500 0.001 0.000 1.099 111 K HN 0.115 nan 8.250 nan 0.000 0.441 112 P HA -0.077 nan 4.420 nan 0.000 0.267 112 P C 0.789 178.074 177.300 -0.025 0.000 1.195 112 P CA 0.722 63.804 63.100 -0.030 0.000 0.773 112 P CB 0.403 32.086 31.700 -0.028 0.000 0.837 113 G N 0.702 109.487 108.800 -0.026 0.000 2.184 113 G HA2 -0.247 3.715 3.960 0.003 0.000 0.264 113 G HA3 -0.247 3.715 3.960 0.003 0.000 0.264 113 G C 0.473 175.346 174.900 -0.046 0.000 0.975 113 G CA 0.557 45.640 45.100 -0.029 0.000 0.642 113 G HN 0.684 nan 8.290 nan 0.000 0.536 114 T N 1.643 116.161 114.554 -0.060 0.000 2.856 114 T HA 0.464 4.816 4.350 0.003 0.000 0.306 114 T C 0.174 174.806 174.700 -0.113 0.000 1.062 114 T CA 0.277 62.297 62.100 -0.133 0.000 1.083 114 T CB 1.004 69.762 68.868 -0.184 0.000 0.984 114 T HN 0.218 nan 8.240 nan 0.000 0.542 115 Q N 3.058 122.754 119.800 -0.174 0.000 2.348 115 Q HA 0.333 4.675 4.340 0.003 0.000 0.265 115 Q C -2.318 173.671 176.000 -0.018 0.000 0.998 115 Q CA -2.396 53.364 55.803 -0.071 0.000 0.831 115 Q CB 1.562 30.272 28.738 -0.047 0.000 1.251 115 Q HN 0.430 nan 8.270 nan 0.000 0.456 116 P HA 0.250 nan 4.420 nan 0.000 0.276 116 P C -0.336 177.023 177.300 0.099 0.000 1.230 116 P CA -0.182 62.982 63.100 0.108 0.000 0.776 116 P CB 0.841 32.584 31.700 0.072 0.000 0.888 117 I N -2.142 118.487 120.570 0.099 0.000 2.740 117 I HA 0.759 4.931 4.170 0.003 0.000 0.303 117 I C 0.650 176.777 176.117 0.018 0.000 1.044 117 I CA -0.790 60.550 61.300 0.067 0.000 1.064 117 I CB 1.964 40.004 38.000 0.066 0.000 1.249 117 I HN 0.603 nan 8.210 nan 0.000 0.433 118 G N 3.999 112.795 108.800 -0.007 0.000 2.132 118 G HA2 -0.183 3.779 3.960 0.003 0.000 0.234 118 G HA3 -0.183 3.779 3.960 0.003 0.000 0.234 118 G C -0.236 174.667 174.900 0.004 0.000 0.989 118 G CA 0.025 45.096 45.100 -0.049 0.000 0.676 118 G HN 0.645 nan 8.290 nan 0.000 0.522 119 I N 1.174 121.684 120.570 -0.100 0.000 2.365 119 I HA 0.273 4.445 4.170 0.003 0.000 0.291 119 I C -0.082 175.828 176.117 -0.346 0.000 1.004 119 I CA -0.616 60.505 61.300 -0.299 0.000 1.311 119 I CB 1.279 38.870 38.000 -0.681 0.000 1.401 119 I HN 0.084 nan 8.210 nan 0.000 0.491 120 D N 6.060 126.338 120.400 -0.204 0.000 2.380 120 D HA 0.071 4.713 4.640 0.003 0.000 0.230 120 D C 0.315 176.546 176.300 -0.114 0.000 1.154 120 D CA -0.064 53.886 54.000 -0.083 0.000 0.859 120 D CB 0.540 41.343 40.800 0.005 0.000 1.045 120 D HN 0.311 nan 8.370 nan 0.000 0.495 121 Y N 1.768 122.097 120.300 0.049 0.000 2.616 121 Y HA -0.062 4.490 4.550 0.003 0.000 0.296 121 Y C 2.421 178.352 175.900 0.052 0.000 1.154 121 Y CA 0.278 58.410 58.100 0.052 0.000 1.325 121 Y CB 0.123 38.607 38.460 0.040 0.000 1.007 121 Y HN 0.337 nan 8.280 nan 0.000 0.542 122 S N 0.028 115.823 115.700 0.158 0.000 2.357 122 S HA -0.151 4.321 4.470 0.003 0.000 0.221 122 S C 1.821 176.473 174.600 0.086 0.000 1.031 122 S CA 1.229 59.492 58.200 0.105 0.000 0.982 122 S CB -0.147 63.096 63.200 0.071 0.000 0.853 122 S HN 0.411 nan 8.310 nan 0.000 0.458 123 K N 1.195 121.634 120.400 0.065 0.000 2.217 123 K HA 0.082 4.404 4.320 0.003 0.000 0.202 123 K C -0.161 176.487 176.600 0.080 0.000 1.051 123 K CA 0.821 57.135 56.287 0.045 0.000 0.952 123 K CB -0.055 32.453 32.500 0.013 0.000 0.736 123 K HN 0.266 nan 8.250 nan 0.000 0.453 124 N N 0.425 119.193 118.700 0.114 0.000 2.886 124 N HA 0.123 4.865 4.740 0.003 0.000 0.285 124 N C -2.430 173.243 175.510 0.272 0.000 1.706 124 N CA -1.189 51.989 53.050 0.213 0.000 0.904 124 N CB 1.409 40.021 38.487 0.208 0.000 1.224 124 N HN -0.128 nan 8.380 nan 0.000 0.488 125 P HA -0.159 nan 4.420 nan 0.000 0.216 125 P C 0.604 178.033 177.300 0.215 0.000 1.150 125 P CA 1.294 64.520 63.100 0.210 0.000 0.837 125 P CB 0.132 31.913 31.700 0.136 0.000 0.786 126 D N -1.197 119.350 120.400 0.246 0.000 2.324 126 D HA -0.033 4.609 4.640 0.003 0.000 0.235 126 D C 1.247 177.681 176.300 0.224 0.000 1.095 126 D CA 0.384 54.523 54.000 0.231 0.000 0.871 126 D CB -0.830 40.136 40.800 0.276 0.000 0.906 126 D HN 0.240 nan 8.370 nan 0.000 0.522 127 L N -0.833 120.545 121.223 0.259 0.000 2.731 127 L HA 0.222 4.564 4.340 0.003 0.000 0.240 127 L C 0.906 177.965 176.870 0.315 0.000 1.120 127 L CA -0.506 54.463 54.840 0.215 0.000 0.913 127 L CB 0.286 42.424 42.059 0.133 0.000 1.213 127 L HN -0.222 nan 8.230 nan 0.000 0.515 128 R N 1.325 121.961 120.500 0.226 0.000 2.504 128 R HA 0.101 4.443 4.340 0.003 0.000 0.291 128 R C 1.082 177.322 176.300 -0.101 0.000 0.974 128 R CA 0.881 56.872 56.100 -0.182 0.000 1.077 128 R CB -0.043 30.102 30.300 -0.258 0.000 0.926 128 R HN 0.323 nan 8.270 nan 0.000 0.407 129 G N 2.852 111.567 108.800 -0.141 0.000 2.225 129 G HA2 -0.280 3.682 3.960 0.003 0.000 0.267 129 G HA3 -0.280 3.682 3.960 0.003 0.000 0.267 129 G C 0.011 174.906 174.900 -0.007 0.000 1.024 129 G CA -0.091 44.971 45.100 -0.064 0.000 0.784 129 G HN 0.446 nan 8.290 nan 0.000 0.507 130 L N 0.623 121.865 121.223 0.032 0.000 2.325 130 L HA 0.475 4.817 4.340 0.003 0.000 0.278 130 L C 0.483 177.374 176.870 0.035 0.000 1.023 130 L CA -1.077 53.779 54.840 0.026 0.000 0.811 130 L CB 1.281 43.353 42.059 0.022 0.000 1.249 130 L HN 0.365 nan 8.230 nan 0.000 0.431 131 D N -0.060 120.351 120.400 0.018 0.000 2.433 131 D HA 0.045 4.687 4.640 0.003 0.000 0.255 131 D C 1.055 177.384 176.300 0.048 0.000 1.226 131 D CA -0.376 53.638 54.000 0.022 0.000 1.015 131 D CB 0.637 41.437 40.800 -0.001 0.000 1.091 131 D HN 0.473 nan 8.370 nan 0.000 0.527 132 S N -0.864 114.881 115.700 0.076 0.000 2.447 132 S HA -0.167 4.305 4.470 0.003 0.000 0.233 132 S C 1.663 176.315 174.600 0.088 0.000 1.006 132 S CA 0.334 58.647 58.200 0.189 0.000 0.957 132 S CB -0.439 62.915 63.200 0.257 0.000 0.773 132 S HN 0.415 nan 8.310 nan 0.000 0.507 133 L N 1.662 122.880 121.223 -0.008 0.000 2.068 133 L HA 0.117 4.458 4.340 0.003 0.000 0.204 133 L C 2.727 179.557 176.870 -0.068 0.000 1.076 133 L CA 1.636 56.433 54.840 -0.072 0.000 0.753 133 L CB -0.941 41.085 42.059 -0.056 0.000 0.910 133 L HN 0.258 nan 8.230 nan 0.000 0.439 134 Q N -0.401 119.376 119.800 -0.040 0.000 2.135 134 Q HA -0.207 4.135 4.340 0.003 0.000 0.204 134 Q C 2.296 178.257 176.000 -0.066 0.000 0.981 134 Q CA 1.950 57.732 55.803 -0.036 0.000 0.856 134 Q CB -0.292 28.434 28.738 -0.020 0.000 0.902 134 Q HN 0.559 nan 8.270 nan 0.000 0.425 135 I N 0.294 120.826 120.570 -0.062 0.000 2.315 135 I HA -0.253 3.919 4.170 0.003 0.000 0.248 135 I C 2.513 178.547 176.117 -0.139 0.000 1.117 135 I CA 0.791 62.020 61.300 -0.118 0.000 1.404 135 I CB -0.221 37.772 38.000 -0.012 0.000 1.071 135 I HN 0.208 nan 8.210 nan 0.000 0.419 136 M N 0.272 119.721 119.600 -0.251 0.000 2.065 136 M HA -0.254 4.228 4.480 0.003 0.000 0.259 136 M C 2.258 178.416 176.300 -0.236 0.000 1.071 136 M CA 2.034 57.023 55.300 -0.518 0.000 1.109 136 M CB -0.620 31.546 32.600 -0.724 0.000 1.313 136 M HN 0.220 nan 8.290 nan 0.000 0.408 137 E N -0.090 120.069 120.200 -0.069 0.000 2.118 137 E HA -0.240 4.112 4.350 0.003 0.000 0.195 137 E C 1.984 178.634 176.600 0.084 0.000 0.992 137 E CA 1.196 57.612 56.400 0.027 0.000 0.804 137 E CB -0.218 29.530 29.700 0.080 0.000 0.741 137 E HN 0.450 nan 8.360 nan 0.000 0.458 138 K N 0.794 121.182 120.400 -0.020 0.000 2.062 138 K HA -0.052 4.270 4.320 0.003 0.000 0.205 138 K C 2.116 178.736 176.600 0.032 0.000 1.051 138 K CA 0.676 56.954 56.287 -0.016 0.000 0.941 138 K CB 0.051 32.408 32.500 -0.238 0.000 0.719 138 K HN 0.053 nan 8.250 nan 0.000 0.440 139 I N 0.914 121.428 120.570 -0.092 0.000 2.226 139 I HA -0.296 3.876 4.170 0.003 0.000 0.245 139 I C 2.086 178.293 176.117 0.149 0.000 1.100 139 I CA 1.251 62.608 61.300 0.095 0.000 1.374 139 I CB -0.172 37.841 38.000 0.021 0.000 1.057 139 I HN 0.201 nan 8.210 nan 0.000 0.413 140 I N 0.428 121.026 120.570 0.047 0.000 2.286 140 I HA -0.265 3.907 4.170 0.003 0.000 0.245 140 I C 2.578 178.791 176.117 0.160 0.000 1.104 140 I CA 1.017 62.341 61.300 0.039 0.000 1.397 140 I CB -0.265 37.673 38.000 -0.102 0.000 1.072 140 I HN 0.119 nan 8.210 nan 0.000 0.417 141 K N 1.701 122.264 120.400 0.272 0.000 2.026 141 K HA -0.238 4.084 4.320 0.003 0.000 0.208 141 K C 2.030 178.766 176.600 0.228 0.000 1.048 141 K CA 1.720 58.176 56.287 0.283 0.000 0.929 141 K CB -0.248 32.424 32.500 0.286 0.000 0.713 141 K HN -0.093 nan 8.250 nan 0.000 0.439 142 K N 0.514 121.074 120.400 0.266 0.000 1.991 142 K HA -0.036 4.286 4.320 0.003 0.000 0.212 142 K C 1.880 178.584 176.600 0.172 0.000 1.049 142 K CA 2.015 58.455 56.287 0.256 0.000 0.932 142 K CB -1.073 31.681 32.500 0.424 0.000 0.717 142 K HN 0.174 nan 8.250 nan 0.000 0.441 143 A N 0.086 123.001 122.820 0.158 0.000 1.903 143 A HA -0.142 4.180 4.320 0.003 0.000 0.219 143 A C 2.476 180.071 177.584 0.019 0.000 1.191 143 A CA 2.400 54.479 52.037 0.071 0.000 0.638 143 A CB -1.620 17.407 19.000 0.045 0.000 0.823 143 A HN 0.539 nan 8.150 nan 0.000 0.451 144 G N -0.457 108.344 108.800 0.001 0.000 2.442 144 G HA2 -0.268 3.694 3.960 0.003 0.000 0.219 144 G HA3 -0.268 3.694 3.960 0.003 0.000 0.219 144 G C 1.122 176.200 174.900 0.296 0.000 1.141 144 G CA 1.243 46.339 45.100 -0.006 0.000 0.763 144 G HN 0.488 nan 8.290 nan 0.000 0.554 145 D N 0.480 121.015 120.400 0.225 0.000 2.178 145 D HA -0.052 4.590 4.640 0.003 0.000 0.201 145 D C 2.283 178.661 176.300 0.130 0.000 0.980 145 D CA 0.553 54.667 54.000 0.189 0.000 0.842 145 D CB -0.149 40.734 40.800 0.138 0.000 0.948 145 D HN 0.321 nan 8.370 nan 0.000 0.472 146 L N -0.471 120.808 121.223 0.095 0.000 2.612 146 L HA 0.201 4.543 4.340 0.003 0.000 0.230 146 L C 1.317 178.216 176.870 0.048 0.000 1.140 146 L CA 0.143 55.015 54.840 0.054 0.000 0.896 146 L CB -0.109 41.966 42.059 0.028 0.000 1.065 146 L HN 0.050 nan 8.230 nan 0.000 0.447 147 G N 1.066 109.920 108.800 0.090 0.000 2.198 147 G HA2 -0.298 3.664 3.960 0.003 0.000 0.260 147 G HA3 -0.298 3.664 3.960 0.003 0.000 0.260 147 G C 0.123 174.923 174.900 -0.166 0.000 1.025 147 G CA -0.043 45.091 45.100 0.056 0.000 0.769 147 G HN 0.339 nan 8.290 nan 0.000 0.507 148 I N 0.522 120.991 120.570 -0.169 0.000 2.331 148 I HA 0.460 4.632 4.170 0.003 0.000 0.292 148 I C 0.568 176.490 176.117 -0.325 0.000 0.998 148 I CA -0.992 60.203 61.300 -0.175 0.000 1.267 148 I CB 0.582 38.560 38.000 -0.037 0.000 1.386 148 I HN -0.008 nan 8.210 nan 0.000 0.476 149 F N 5.498 125.416 119.950 -0.053 0.000 2.410 149 F HA 0.353 4.882 4.527 0.003 0.000 0.334 149 F C 0.374 176.116 175.800 -0.097 0.000 1.134 149 F CA -0.383 57.539 58.000 -0.131 0.000 1.227 149 F CB 0.709 39.651 39.000 -0.097 0.000 1.194 149 F HN 0.019 nan 8.300 nan 0.000 0.571 150 V N 3.839 123.749 119.914 -0.005 0.000 2.487 150 V HA 0.372 4.493 4.120 0.003 0.000 0.298 150 V C -0.900 175.048 176.094 -0.242 0.000 1.028 150 V CA -0.771 61.468 62.300 -0.101 0.000 0.860 150 V CB 1.739 33.458 31.823 -0.174 0.000 0.991 150 V HN 0.528 nan 8.190 nan 0.000 0.427 151 L N 6.477 127.520 121.223 -0.300 0.000 2.296 151 L HA 0.620 4.961 4.340 0.003 0.000 0.286 151 L C -0.674 175.969 176.870 -0.377 0.000 1.023 151 L CA 0.038 54.572 54.840 -0.510 0.000 0.812 151 L CB 1.274 42.853 42.059 -0.801 0.000 1.223 151 L HN 0.544 nan 8.230 nan 0.000 0.421 152 L N 4.526 125.560 121.223 -0.316 0.000 2.276 152 L HA 0.385 4.727 4.340 0.003 0.000 0.286 152 L C -0.682 176.353 176.870 0.274 0.000 1.061 152 L CA -0.385 54.437 54.840 -0.031 0.000 0.807 152 L CB 1.154 43.202 42.059 -0.019 0.000 1.177 152 L HN 0.640 nan 8.230 nan 0.000 0.429 153 D N 2.412 122.987 120.400 0.291 0.000 2.440 153 D HA 0.079 4.721 4.640 0.003 0.000 0.239 153 D C -0.941 175.247 176.300 -0.187 0.000 1.084 153 D CA -0.420 53.715 54.000 0.226 0.000 0.843 153 D CB 0.846 41.751 40.800 0.175 0.000 1.097 153 D HN 0.198 nan 8.370 nan 0.000 0.531 154 Y N 3.994 124.035 120.300 -0.432 0.000 2.616 154 Y HA 0.173 4.724 4.550 0.003 0.000 0.350 154 Y C 0.725 176.379 175.900 -0.409 0.000 1.119 154 Y CA -0.243 57.130 58.100 -1.212 0.000 1.467 154 Y CB -0.122 37.863 38.460 -0.793 0.000 1.287 154 Y HN 0.637 nan 8.280 nan 0.000 0.504 155 H N 3.419 122.337 119.070 -0.253 0.000 2.403 155 H HA 0.246 4.804 4.556 0.003 0.000 0.298 155 H C 0.164 175.459 175.328 -0.055 0.000 1.059 155 H CA 1.312 57.316 56.048 -0.074 0.000 1.363 155 H CB 0.512 30.252 29.762 -0.036 0.000 1.410 155 H HN 0.486 nan 8.280 nan 0.000 0.528 156 R N -1.080 119.442 120.500 0.037 0.000 2.668 156 R HA 0.259 4.601 4.340 0.003 0.000 0.272 156 R C 0.029 176.319 176.300 -0.017 0.000 1.019 156 R CA -0.437 55.635 56.100 -0.048 0.000 0.894 156 R CB 1.421 31.715 30.300 -0.011 0.000 1.228 156 R HN 0.045 nan 8.270 nan 0.000 0.460 157 I N 0.382 120.879 120.570 -0.121 0.000 2.333 157 I HA 0.024 4.195 4.170 0.003 0.000 0.246 157 I C 1.427 177.426 176.117 -0.197 0.000 1.106 157 I CA 1.214 62.412 61.300 -0.171 0.000 1.411 157 I CB 0.087 37.933 38.000 -0.256 0.000 1.082 157 I HN 0.713 nan 8.210 nan 0.000 0.420 158 G N -1.331 107.369 108.800 -0.166 0.000 2.583 158 G HA2 0.194 4.156 3.960 0.003 0.000 0.280 158 G HA3 0.194 4.156 3.960 0.003 0.000 0.280 158 G C -0.125 174.752 174.900 -0.040 0.000 1.376 158 G CA -0.303 44.742 45.100 -0.091 0.000 1.043 158 G HN 0.258 nan 8.290 nan 0.000 0.538 159 C N 0.047 119.350 119.300 0.006 0.000 2.668 159 C HA 0.347 4.809 4.460 0.003 0.000 0.301 159 C C 2.032 177.045 174.990 0.039 0.000 1.351 159 C CA 0.307 59.328 59.018 0.005 0.000 1.757 159 C CB -1.374 26.348 27.740 -0.030 0.000 2.179 159 C HN 0.848 nan 8.230 nan 0.000 0.586 160 T N -2.976 111.621 114.554 0.073 0.000 2.964 160 T HA 0.183 4.535 4.350 0.003 0.000 0.250 160 T C 0.259 175.094 174.700 0.225 0.000 0.982 160 T CA 0.416 62.607 62.100 0.153 0.000 0.959 160 T CB 0.270 69.260 68.868 0.203 0.000 1.141 160 T HN 0.625 nan 8.240 nan 0.000 0.494 161 H N -0.455 118.638 119.070 0.038 0.000 2.967 161 H HA 0.475 5.032 4.556 0.003 0.000 0.318 161 H C -1.827 173.518 175.328 0.027 0.000 1.375 161 H CA -1.401 54.674 56.048 0.045 0.000 1.132 161 H CB 0.511 30.298 29.762 0.041 0.000 1.848 161 H HN 0.133 nan 8.280 nan 0.000 0.524 162 I N 2.421 122.984 120.570 -0.011 0.000 2.308 162 I HA 0.070 4.242 4.170 0.003 0.000 0.293 162 I C -0.099 175.958 176.117 -0.101 0.000 1.078 162 I CA -0.196 61.044 61.300 -0.099 0.000 1.292 162 I CB 0.397 38.394 38.000 -0.005 0.000 1.423 162 I HN 0.377 nan 8.210 nan 0.000 0.493 163 E N 9.037 129.048 120.200 -0.314 0.000 2.398 163 E HA 0.038 4.389 4.350 0.003 0.000 0.263 163 E C -1.448 174.887 176.600 -0.441 0.000 1.046 163 E CA -1.138 55.074 56.400 -0.314 0.000 0.908 163 E CB 0.206 29.697 29.700 -0.349 0.000 0.963 163 E HN 0.372 nan 8.360 nan 0.000 0.431 164 P HA -0.091 nan 4.420 nan 0.000 0.223 164 P C -0.162 176.670 177.300 -0.779 0.000 1.151 164 P CA 1.120 63.505 63.100 -1.192 0.000 0.787 164 P CB 0.534 31.585 31.700 -1.081 0.000 0.788 165 L N -1.882 118.902 121.223 -0.731 0.000 2.279 165 L HA 0.396 4.738 4.340 0.003 0.000 0.262 165 L C 0.634 177.046 176.870 -0.763 0.000 1.019 165 L CA -1.265 53.023 54.840 -0.921 0.000 0.823 165 L CB 1.214 42.383 42.059 -1.484 0.000 1.358 165 L HN -0.090 nan 8.230 nan 0.000 0.432 166 W N 0.375 121.293 121.300 -0.636 0.000 3.433 166 W HA 0.377 5.039 4.660 0.004 0.000 0.376 166 W C -0.621 175.704 176.519 -0.323 0.000 1.160 166 W CA -0.740 56.157 57.345 -0.747 0.000 1.832 166 W CB -0.881 28.020 29.460 -0.932 0.000 1.011 166 W HN 0.331 nan 8.180 nan 0.000 0.766 167 Y N -1.301 118.748 120.300 -0.419 0.000 2.677 167 Y HA 0.771 5.323 4.550 0.003 0.000 0.334 167 Y C -0.395 175.424 175.900 -0.136 0.000 1.196 167 Y CA -1.506 56.513 58.100 -0.135 0.000 1.059 167 Y CB 0.598 38.940 38.460 -0.197 0.000 1.315 167 Y HN -0.012 nan 8.280 nan 0.000 0.455 168 T N -2.746 111.926 114.554 0.198 0.000 2.838 168 T HA 0.319 4.671 4.350 0.003 0.000 0.292 168 T C 0.415 175.213 174.700 0.163 0.000 1.113 168 T CA -0.598 61.551 62.100 0.081 0.000 1.008 168 T CB 2.061 70.959 68.868 0.050 0.000 1.259 168 T HN 0.793 nan 8.240 nan 0.000 0.520 169 E N 0.501 120.757 120.200 0.094 0.000 2.108 169 E HA -0.223 4.129 4.350 0.003 0.000 0.203 169 E C 0.940 177.599 176.600 0.099 0.000 1.022 169 E CA 1.994 58.444 56.400 0.082 0.000 0.823 169 E CB -0.156 29.575 29.700 0.051 0.000 0.744 169 E HN 0.650 nan 8.360 nan 0.000 0.456 170 D N -1.850 118.627 120.400 0.129 0.000 2.369 170 D HA 0.033 4.675 4.640 0.003 0.000 0.211 170 D C -0.365 176.084 176.300 0.249 0.000 1.077 170 D CA -0.005 54.087 54.000 0.152 0.000 0.842 170 D CB 0.346 41.227 40.800 0.135 0.000 0.947 170 D HN -0.012 nan 8.370 nan 0.000 0.509 171 F N 1.690 121.696 119.950 0.093 0.000 2.562 171 F HA 0.213 4.742 4.527 0.003 0.000 0.319 171 F C -0.004 175.892 175.800 0.159 0.000 1.154 171 F CA -0.981 57.095 58.000 0.128 0.000 0.931 171 F CB 1.300 40.386 39.000 0.143 0.000 1.198 171 F HN -0.283 nan 8.300 nan 0.000 0.444 172 S N 3.364 118.974 115.700 -0.150 0.000 2.707 172 S HA 0.273 4.745 4.470 0.003 0.000 0.276 172 S C 1.110 175.705 174.600 -0.009 0.000 1.179 172 S CA -0.095 58.066 58.200 -0.065 0.000 0.992 172 S CB 1.446 64.582 63.200 -0.106 0.000 1.030 172 S HN 0.879 nan 8.310 nan 0.000 0.554 173 E N 0.305 120.524 120.200 0.032 0.000 2.118 173 E HA -0.254 4.097 4.350 0.003 0.000 0.195 173 E C 1.798 178.526 176.600 0.213 0.000 0.992 173 E CA 1.468 58.013 56.400 0.241 0.000 0.804 173 E CB -0.231 29.593 29.700 0.208 0.000 0.741 173 E HN 0.835 nan 8.360 nan 0.000 0.458 174 E N 0.217 120.455 120.200 0.063 0.000 2.110 174 E HA -0.221 4.131 4.350 0.003 0.000 0.193 174 E C 1.336 177.946 176.600 0.018 0.000 0.988 174 E CA 1.428 57.861 56.400 0.055 0.000 0.804 174 E CB -0.006 29.698 29.700 0.006 0.000 0.745 174 E HN 0.297 nan 8.360 nan 0.000 0.458 175 D N 0.024 120.326 120.400 -0.162 0.000 2.117 175 D HA -0.144 4.498 4.640 0.003 0.000 0.197 175 D C 1.614 177.800 176.300 -0.190 0.000 0.987 175 D CA 0.716 54.461 54.000 -0.425 0.000 0.829 175 D CB -0.489 39.546 40.800 -1.275 0.000 0.961 175 D HN 0.203 nan 8.370 nan 0.000 0.460 176 F N 1.273 121.175 119.950 -0.079 0.000 2.051 176 F HA -0.137 4.392 4.527 0.003 0.000 0.296 176 F C 2.275 178.363 175.800 0.480 0.000 1.122 176 F CA 1.208 59.480 58.000 0.453 0.000 1.201 176 F CB -0.281 39.000 39.000 0.468 0.000 0.978 176 F HN -0.131 nan 8.300 nan 0.000 0.472 177 I N 0.432 121.337 120.570 0.559 0.000 2.163 177 I HA -0.394 3.778 4.170 0.003 0.000 0.243 177 I C 1.923 178.231 176.117 0.318 0.000 1.085 177 I CA 1.536 63.108 61.300 0.453 0.000 1.347 177 I CB -0.648 37.550 38.000 0.329 0.000 1.044 177 I HN 0.236 nan 8.210 nan 0.000 0.408 178 N N 0.251 119.078 118.700 0.212 0.000 2.289 178 N HA -0.125 4.617 4.740 0.003 0.000 0.184 178 N C 1.773 177.382 175.510 0.166 0.000 1.016 178 N CA 1.521 54.663 53.050 0.155 0.000 0.872 178 N CB -0.592 37.950 38.487 0.092 0.000 0.973 178 N HN 0.353 nan 8.380 nan 0.000 0.433 179 T N -0.190 114.483 114.554 0.199 0.000 2.701 179 T HA -0.114 4.238 4.350 0.003 0.000 0.263 179 T C 1.589 176.337 174.700 0.080 0.000 1.040 179 T CA 0.861 63.031 62.100 0.116 0.000 1.147 179 T CB -0.439 68.519 68.868 0.150 0.000 0.865 179 T HN 0.372 nan 8.240 nan 0.000 0.426 180 W N 1.047 122.429 121.300 0.136 0.000 2.325 180 W HA -0.065 4.597 4.660 0.003 0.000 0.299 180 W C 2.105 178.693 176.519 0.115 0.000 1.215 180 W CA 0.286 57.729 57.345 0.164 0.000 1.244 180 W CB -0.354 29.252 29.460 0.243 0.000 1.140 180 W HN 0.224 nan 8.180 nan 0.000 0.523 181 I N 0.508 121.284 120.570 0.344 0.000 2.226 181 I HA -0.327 3.845 4.170 0.003 0.000 0.245 181 I C 2.322 178.512 176.117 0.122 0.000 1.100 181 I CA 2.023 63.440 61.300 0.196 0.000 1.374 181 I CB -0.411 37.668 38.000 0.132 0.000 1.057 181 I HN 0.109 nan 8.210 nan 0.000 0.413 182 E N -0.103 120.157 120.200 0.100 0.000 2.158 182 E HA -0.113 4.239 4.350 0.003 0.000 0.191 182 E C 2.116 178.740 176.600 0.040 0.000 0.982 182 E CA 0.787 57.211 56.400 0.040 0.000 0.823 182 E CB -0.430 29.279 29.700 0.016 0.000 0.766 182 E HN 0.211 nan 8.360 nan 0.000 0.468 183 V N 1.705 121.670 119.914 0.085 0.000 2.343 183 V HA -0.280 3.842 4.120 0.003 0.000 0.247 183 V C 2.541 178.825 176.094 0.317 0.000 1.051 183 V CA 1.952 64.337 62.300 0.142 0.000 1.036 183 V CB -0.596 31.209 31.823 -0.031 0.000 0.654 183 V HN 0.507 nan 8.190 nan 0.000 0.451 184 A N -0.436 122.545 122.820 0.268 0.000 1.933 184 A HA -0.225 4.097 4.320 0.003 0.000 0.218 184 A C 2.272 179.760 177.584 -0.160 0.000 1.175 184 A CA 1.875 53.862 52.037 -0.084 0.000 0.628 184 A CB -0.368 18.521 19.000 -0.185 0.000 0.814 184 A HN 0.564 nan 8.150 nan 0.000 0.444 185 K N -0.738 119.628 120.400 -0.058 0.000 2.001 185 K HA -0.142 4.180 4.320 0.003 0.000 0.208 185 K C 2.423 178.989 176.600 -0.056 0.000 1.048 185 K CA 1.381 57.632 56.287 -0.060 0.000 0.932 185 K CB -0.255 32.220 32.500 -0.041 0.000 0.715 185 K HN 0.523 nan 8.250 nan 0.000 0.437 186 R N 0.726 121.163 120.500 -0.106 0.000 2.070 186 R HA -0.129 4.213 4.340 0.003 0.000 0.233 186 R C 1.862 177.997 176.300 -0.276 0.000 1.137 186 R CA 1.727 57.663 56.100 -0.273 0.000 0.945 186 R CB -0.259 29.728 30.300 -0.521 0.000 0.845 186 R HN 0.088 nan 8.270 nan 0.000 0.430 187 F N 0.217 120.240 119.950 0.122 0.000 2.780 187 F HA 0.252 4.781 4.527 0.003 0.000 0.299 187 F C 2.152 178.277 175.800 0.541 0.000 1.146 187 F CA 0.646 58.782 58.000 0.227 0.000 1.428 187 F CB -0.121 38.931 39.000 0.088 0.000 1.115 187 F HN 0.237 nan 8.300 nan 0.000 0.583 188 G N 0.085 109.145 108.800 0.433 0.000 2.509 188 G HA2 -0.208 3.754 3.960 0.003 0.000 0.218 188 G HA3 -0.208 3.754 3.960 0.003 0.000 0.218 188 G C 1.683 176.910 174.900 0.545 0.000 1.124 188 G CA 0.331 45.669 45.100 0.396 0.000 0.776 188 G HN 0.281 nan 8.290 nan 0.000 0.547 189 K N -0.599 120.052 120.400 0.418 0.000 2.439 189 K HA 0.048 4.369 4.320 0.003 0.000 0.197 189 K C -0.343 176.406 176.600 0.248 0.000 1.041 189 K CA 0.095 56.540 56.287 0.263 0.000 0.970 189 K CB 0.019 32.579 32.500 0.100 0.000 0.773 189 K HN 0.451 nan 8.250 nan 0.000 0.479 190 Y N 1.272 121.752 120.300 0.300 0.000 2.404 190 Y HA -0.012 4.540 4.550 0.003 0.000 0.344 190 Y C 1.219 177.274 175.900 0.259 0.000 0.970 190 Y CA -1.368 56.872 58.100 0.233 0.000 1.180 190 Y CB 0.414 38.979 38.460 0.175 0.000 1.138 190 Y HN 0.197 nan 8.280 nan 0.000 0.510 191 W N 4.578 126.081 121.300 0.339 0.000 2.308 191 W HA -0.275 4.387 4.660 0.003 0.000 0.301 191 W C 0.848 177.655 176.519 0.480 0.000 1.220 191 W CA 1.916 59.481 57.345 0.367 0.000 1.240 191 W CB -0.467 29.125 29.460 0.220 0.000 1.142 191 W HN 0.632 nan 8.180 nan 0.000 0.521 192 N N 1.536 119.710 118.700 -0.876 0.000 2.461 192 N HA -0.059 4.683 4.740 0.003 0.000 0.188 192 N C 0.050 175.425 175.510 -0.226 0.000 1.134 192 N CA 0.369 52.888 53.050 -0.885 0.000 0.878 192 N CB -0.725 36.863 38.487 -1.499 0.000 0.972 192 N HN 0.022 nan 8.380 nan 0.000 0.456 193 V N 3.346 123.223 119.914 -0.060 0.000 2.405 193 V HA 0.088 4.209 4.120 0.003 0.000 0.264 193 V C 1.814 177.678 176.094 -0.383 0.000 1.048 193 V CA -0.522 61.667 62.300 -0.184 0.000 0.966 193 V CB 0.514 32.319 31.823 -0.031 0.000 1.015 193 V HN 0.298 nan 8.190 nan 0.000 0.477 194 I N 2.311 122.500 120.570 -0.635 0.000 3.059 194 I HA 0.511 4.683 4.170 0.003 0.000 0.270 194 I C 0.845 176.435 176.117 -0.879 0.000 1.238 194 I CA 0.921 61.630 61.300 -0.986 0.000 1.478 194 I CB 0.059 37.527 38.000 -0.886 0.000 1.097 194 I HN 0.651 nan 8.210 nan 0.000 0.455 195 G N 0.903 109.005 108.800 -1.164 0.000 2.333 195 G HA2 0.539 4.500 3.960 0.003 0.000 0.288 195 G HA3 0.539 4.500 3.960 0.003 0.000 0.288 195 G C -1.945 172.368 174.900 -0.979 0.000 1.286 195 G CA -0.232 44.203 45.100 -1.109 0.000 0.865 195 G HN 0.415 nan 8.290 nan 0.000 0.506 196 A N 0.017 122.537 122.820 -0.500 0.000 2.304 196 A HA 0.655 4.977 4.320 0.003 0.000 0.314 196 A C -1.031 176.461 177.584 -0.154 0.000 1.187 196 A CA -0.308 51.494 52.037 -0.392 0.000 0.810 196 A CB 1.450 19.999 19.000 -0.752 0.000 1.183 196 A HN 0.523 nan 8.150 nan 0.000 0.487 197 D N 3.720 124.160 120.400 0.068 0.000 2.441 197 D HA 0.268 4.910 4.640 0.003 0.000 0.221 197 D C 1.285 177.876 176.300 0.485 0.000 1.156 197 D CA -0.264 53.867 54.000 0.217 0.000 0.896 197 D CB 0.338 41.221 40.800 0.137 0.000 1.028 197 D HN 0.490 nan 8.370 nan 0.000 0.509 198 L N 2.254 123.714 121.223 0.395 0.000 2.010 198 L HA -0.175 4.167 4.340 0.003 0.000 0.219 198 L C 1.459 178.881 176.870 0.921 0.000 1.077 198 L CA 1.358 56.566 54.840 0.612 0.000 0.773 198 L CB -0.375 41.957 42.059 0.454 0.000 0.892 198 L HN 0.341 nan 8.230 nan 0.000 0.436 199 K N 0.062 120.791 120.400 0.548 0.000 2.565 199 K HA 0.116 4.438 4.320 0.003 0.000 0.251 199 K C -1.253 175.339 176.600 -0.012 0.000 0.956 199 K CA -0.432 55.990 56.287 0.226 0.000 0.809 199 K CB 1.492 33.928 32.500 -0.107 0.000 1.267 199 K HN 0.012 nan 8.250 nan 0.000 0.438 200 N N 3.633 122.312 118.700 -0.035 0.000 2.452 200 N HA -0.057 4.685 4.740 0.003 0.000 0.266 200 N C -0.919 174.458 175.510 -0.222 0.000 1.209 200 N CA 0.870 53.838 53.050 -0.137 0.000 0.929 200 N CB 0.397 38.642 38.487 -0.403 0.000 1.063 200 N HN 0.648 nan 8.380 nan 0.000 0.472 201 E N 0.416 120.482 120.200 -0.223 0.000 2.369 201 E HA -0.166 4.186 4.350 0.003 0.000 0.165 201 E C -2.335 174.175 176.600 -0.149 0.000 1.622 201 E CA -0.162 56.142 56.400 -0.161 0.000 0.660 201 E CB -0.822 28.886 29.700 0.014 0.000 1.085 201 E HN 0.559 nan 8.360 nan 0.000 0.346 202 P HA -0.003 nan 4.420 nan 0.000 0.268 202 P C -0.216 176.941 177.300 -0.239 0.000 1.204 202 P CA 0.696 63.540 63.100 -0.426 0.000 0.768 202 P CB 0.582 31.876 31.700 -0.677 0.000 0.842 203 H N -0.944 117.855 119.070 -0.451 0.000 2.905 203 H HA 0.549 5.107 4.556 0.003 0.000 0.280 203 H C -1.283 173.770 175.328 -0.458 0.000 1.445 203 H CA -0.944 54.775 56.048 -0.548 0.000 1.165 203 H CB 0.341 29.409 29.762 -1.158 0.000 1.857 203 H HN 0.167 nan 8.280 nan 0.000 0.567 204 S N 0.102 115.607 115.700 -0.325 0.000 2.578 204 S HA 0.392 4.864 4.470 0.003 0.000 0.301 204 S C 0.830 175.339 174.600 -0.152 0.000 1.091 204 S CA -0.157 57.933 58.200 -0.183 0.000 1.032 204 S CB 1.765 65.038 63.200 0.123 0.000 1.064 204 S HN 0.652 nan 8.310 nan 0.000 0.508 205 V N -0.994 118.835 119.914 -0.141 0.000 3.253 205 V HA 0.437 4.559 4.120 0.003 0.000 0.320 205 V C 0.101 176.177 176.094 -0.029 0.000 1.442 205 V CA 0.016 62.271 62.300 -0.075 0.000 1.097 205 V CB -0.626 31.122 31.823 -0.125 0.000 1.008 205 V HN 0.901 nan 8.190 nan 0.000 0.463 206 T N -2.231 112.312 114.554 -0.018 0.000 2.816 206 T HA 0.712 5.064 4.350 0.003 0.000 0.299 206 T C -0.265 174.426 174.700 -0.016 0.000 1.230 206 T CA 0.086 62.172 62.100 -0.025 0.000 1.007 206 T CB 1.825 70.658 68.868 -0.057 0.000 1.289 206 T HN 0.528 nan 8.240 nan 0.000 0.508 207 S N 0.875 116.536 115.700 -0.064 0.000 2.722 207 S HA 0.774 5.246 4.470 0.003 0.000 0.292 207 S C -2.780 171.633 174.600 -0.312 0.000 1.135 207 S CA -1.580 56.529 58.200 -0.151 0.000 1.003 207 S CB 0.789 63.924 63.200 -0.109 0.000 1.067 207 S HN 0.829 nan 8.310 nan 0.000 0.546 208 P HA 0.266 nan 4.420 nan 0.000 0.274 208 P C -2.021 175.123 177.300 -0.261 0.000 1.231 208 P CA -1.212 61.566 63.100 -0.536 0.000 0.790 208 P CB -0.149 31.152 31.700 -0.666 0.000 0.951 209 P HA 0.047 nan 4.420 nan 0.000 0.236 209 P C 1.353 178.650 177.300 -0.007 0.000 1.177 209 P CA 0.575 63.697 63.100 0.036 0.000 0.773 209 P CB -0.259 31.503 31.700 0.103 0.000 0.878 210 A N 1.382 124.155 122.820 -0.079 0.000 1.892 210 A HA -0.146 4.176 4.320 0.003 0.000 0.218 210 A C 2.423 179.951 177.584 -0.093 0.000 1.188 210 A CA 2.241 54.242 52.037 -0.060 0.000 0.631 210 A CB -1.552 17.409 19.000 -0.064 0.000 0.822 210 A HN 0.225 nan 8.150 nan 0.000 0.447 211 A N -1.401 121.288 122.820 -0.218 0.000 1.997 211 A HA -0.186 4.136 4.320 0.003 0.000 0.221 211 A C 1.974 179.458 177.584 -0.166 0.000 1.172 211 A CA 1.864 53.765 52.037 -0.228 0.000 0.645 211 A CB -0.874 17.943 19.000 -0.305 0.000 0.813 211 A HN 0.646 nan 8.150 nan 0.000 0.454 212 Y N 0.442 120.738 120.300 -0.007 0.000 2.509 212 Y HA -0.050 4.502 4.550 0.003 0.000 0.293 212 Y C 2.525 178.435 175.900 0.017 0.000 1.133 212 Y CA 1.470 59.584 58.100 0.022 0.000 1.283 212 Y CB -0.313 38.157 38.460 0.017 0.000 1.001 212 Y HN 0.509 nan 8.280 nan 0.000 0.555 213 T N -5.170 109.467 114.554 0.138 0.000 3.009 213 T HA 0.040 4.392 4.350 0.003 0.000 0.267 213 T C 0.939 175.662 174.700 0.038 0.000 0.942 213 T CA 0.394 62.547 62.100 0.087 0.000 0.883 213 T CB -0.253 68.663 68.868 0.080 0.000 1.192 213 T HN 0.224 nan 8.240 nan 0.000 0.524 214 D N 2.088 122.495 120.400 0.012 0.000 2.378 214 D HA 0.239 4.881 4.640 0.003 0.000 0.227 214 D C 1.814 178.101 176.300 -0.021 0.000 1.012 214 D CA 0.702 54.695 54.000 -0.011 0.000 0.905 214 D CB -0.940 39.843 40.800 -0.029 0.000 0.895 214 D HN 0.571 nan 8.370 nan 0.000 0.532 215 G N -0.061 108.729 108.800 -0.016 0.000 2.166 215 G HA2 -0.360 3.602 3.960 0.003 0.000 0.260 215 G HA3 -0.360 3.602 3.960 0.003 0.000 0.260 215 G C 1.088 175.936 174.900 -0.087 0.000 0.986 215 G CA 1.152 46.234 45.100 -0.030 0.000 0.683 215 G HN 0.665 nan 8.290 nan 0.000 0.527 216 T N -2.676 111.810 114.554 -0.113 0.000 3.060 216 T HA 0.553 4.905 4.350 0.003 0.000 0.249 216 T C 1.115 175.657 174.700 -0.263 0.000 1.079 216 T CA 1.095 63.090 62.100 -0.175 0.000 1.013 216 T CB 1.204 69.989 68.868 -0.139 0.000 0.975 216 T HN 1.551 nan 8.240 nan 0.000 0.518 217 G N 0.224 108.887 108.800 -0.227 0.000 2.694 217 G HA2 0.658 4.620 3.960 0.003 0.000 0.290 217 G HA3 0.658 4.620 3.960 0.003 0.000 0.290 217 G C -0.898 173.892 174.900 -0.185 0.000 1.386 217 G CA -0.631 44.299 45.100 -0.282 0.000 0.872 217 G HN 0.442 nan 8.290 nan 0.000 0.475 218 A N -0.066 122.647 122.820 -0.179 0.000 2.445 218 A HA 0.709 5.031 4.320 0.003 0.000 0.242 218 A C 0.889 178.575 177.584 0.171 0.000 1.075 218 A CA 0.791 52.856 52.037 0.047 0.000 0.777 218 A CB 0.051 19.099 19.000 0.081 0.000 1.013 218 A HN 1.690 nan 8.150 nan 0.000 0.493 219 T N -1.692 113.035 114.554 0.288 0.000 2.742 219 T HA 0.716 5.068 4.350 0.003 0.000 0.282 219 T C -1.057 173.893 174.700 0.416 0.000 1.025 219 T CA -0.623 61.683 62.100 0.343 0.000 1.020 219 T CB 1.598 70.642 68.868 0.293 0.000 1.317 219 T HN 1.160 nan 8.240 nan 0.000 0.538 220 W N 0.056 121.441 121.300 0.141 0.000 3.423 220 W HA 0.465 5.127 4.660 0.004 0.000 0.330 220 W C 0.547 176.965 176.519 -0.168 0.000 1.102 220 W CA -0.283 57.100 57.345 0.064 0.000 1.261 220 W CB 0.723 30.262 29.460 0.131 0.000 1.283 220 W HN 1.572 nan 8.180 nan 0.000 0.447 221 G N 4.052 112.828 108.800 -0.039 0.000 2.159 221 G HA2 -0.380 3.582 3.960 0.003 0.000 0.256 221 G HA3 -0.380 3.582 3.960 0.003 0.000 0.256 221 G C 0.589 175.230 174.900 -0.433 0.000 0.977 221 G CA 0.697 45.338 45.100 -0.765 0.000 0.652 221 G HN 0.491 nan 8.290 nan 0.000 0.531 222 M N -0.011 119.512 119.600 -0.129 0.000 2.288 222 M HA 0.371 4.852 4.480 0.003 0.000 0.266 222 M C 2.239 178.523 176.300 -0.026 0.000 1.072 222 M CA 2.322 57.587 55.300 -0.058 0.000 1.132 222 M CB -0.499 32.134 32.600 0.054 0.000 1.386 222 M HN 1.424 nan 8.290 nan 0.000 0.432 223 G N -1.066 107.731 108.800 -0.006 0.000 3.031 223 G HA2 -0.205 3.757 3.960 0.003 0.000 0.198 223 G HA3 -0.205 3.757 3.960 0.003 0.000 0.198 223 G C 0.239 175.165 174.900 0.042 0.000 1.242 223 G CA -0.033 45.082 45.100 0.025 0.000 0.878 223 G HN 0.464 nan 8.290 nan 0.000 0.493 224 N N 3.018 121.750 118.700 0.055 0.000 2.427 224 N HA 0.371 5.112 4.740 0.003 0.000 0.269 224 N C -1.269 174.296 175.510 0.093 0.000 1.235 224 N CA -1.419 51.672 53.050 0.068 0.000 0.934 224 N CB 1.486 40.017 38.487 0.073 0.000 1.121 224 N HN 0.120 nan 8.380 nan 0.000 0.480 225 P HA -0.044 nan 4.420 nan 0.000 0.225 225 P C 0.368 177.779 177.300 0.184 0.000 1.148 225 P CA 0.843 64.001 63.100 0.097 0.000 0.779 225 P CB 0.271 32.005 31.700 0.058 0.000 0.780 226 A N -1.064 121.859 122.820 0.170 0.000 2.178 226 A HA 0.005 4.327 4.320 0.003 0.000 0.211 226 A C 1.865 179.636 177.584 0.311 0.000 1.157 226 A CA 1.681 53.845 52.037 0.211 0.000 0.780 226 A CB -0.987 18.053 19.000 0.068 0.000 0.828 226 A HN 0.310 nan 8.150 nan 0.000 0.476 227 T N -4.649 110.076 114.554 0.285 0.000 2.954 227 T HA 0.138 4.490 4.350 0.003 0.000 0.252 227 T C -0.174 174.795 174.700 0.448 0.000 0.983 227 T CA -0.017 62.238 62.100 0.259 0.000 0.941 227 T CB -0.148 68.793 68.868 0.122 0.000 1.141 227 T HN 0.050 nan 8.240 nan 0.000 0.500 228 D N 1.762 122.366 120.400 0.339 0.000 2.349 228 D HA 0.073 4.715 4.640 0.003 0.000 0.266 228 D C 0.480 176.881 176.300 0.168 0.000 1.293 228 D CA -0.399 53.731 54.000 0.217 0.000 0.926 228 D CB 0.192 41.029 40.800 0.062 0.000 1.090 228 D HN 0.413 nan 8.370 nan 0.000 0.502 229 W N 4.562 125.824 121.300 -0.063 0.000 2.350 229 W HA -0.243 4.418 4.660 0.003 0.000 0.289 229 W C 1.452 177.556 176.519 -0.692 0.000 1.215 229 W CA 0.782 57.891 57.345 -0.392 0.000 1.236 229 W CB 0.223 29.572 29.460 -0.186 0.000 1.130 229 W HN 0.415 nan 8.180 nan 0.000 0.541 230 N N 1.028 119.107 118.700 -1.035 0.000 2.244 230 N HA -0.210 4.532 4.740 0.003 0.000 0.183 230 N C 1.762 176.852 175.510 -0.700 0.000 1.016 230 N CA 1.711 54.011 53.050 -1.250 0.000 0.866 230 N CB -1.210 36.444 38.487 -1.389 0.000 0.980 230 N HN 0.301 nan 8.380 nan 0.000 0.430 231 L N 0.182 121.129 121.223 -0.461 0.000 2.127 231 L HA 0.169 4.511 4.340 0.003 0.000 0.203 231 L C 2.778 179.432 176.870 -0.360 0.000 1.080 231 L CA 0.836 55.504 54.840 -0.287 0.000 0.768 231 L CB -0.522 41.463 42.059 -0.124 0.000 0.924 231 L HN 0.156 nan 8.230 nan 0.000 0.444 232 A N 0.497 123.043 122.820 -0.457 0.000 1.933 232 A HA -0.168 4.154 4.320 0.003 0.000 0.218 232 A C 2.538 179.644 177.584 -0.798 0.000 1.175 232 A CA 1.708 53.383 52.037 -0.604 0.000 0.628 232 A CB -0.638 17.723 19.000 -1.065 0.000 0.814 232 A HN 0.382 nan 8.150 nan 0.000 0.444 233 A N -0.218 121.894 122.820 -1.180 0.000 1.940 233 A HA -0.221 4.101 4.320 0.003 0.000 0.219 233 A C 2.039 179.260 177.584 -0.604 0.000 1.176 233 A CA 1.899 53.239 52.037 -1.162 0.000 0.631 233 A CB -0.542 17.611 19.000 -1.411 0.000 0.814 233 A HN 0.716 nan 8.150 nan 0.000 0.446 234 E N -0.288 119.625 120.200 -0.479 0.000 2.077 234 E HA -0.216 4.136 4.350 0.003 0.000 0.193 234 E C 2.258 178.732 176.600 -0.209 0.000 0.989 234 E CA 1.101 57.330 56.400 -0.286 0.000 0.800 234 E CB -0.126 29.441 29.700 -0.221 0.000 0.746 234 E HN 0.619 nan 8.360 nan 0.000 0.452 235 R N 0.080 120.455 120.500 -0.208 0.000 2.066 235 R HA -0.082 4.260 4.340 0.003 0.000 0.232 235 R C 2.544 178.797 176.300 -0.079 0.000 1.131 235 R CA 1.586 57.617 56.100 -0.114 0.000 0.955 235 R CB -0.294 29.957 30.300 -0.082 0.000 0.851 235 R HN 0.310 nan 8.270 nan 0.000 0.432 236 I N -0.153 120.346 120.570 -0.119 0.000 2.252 236 I HA -0.128 4.044 4.170 0.003 0.000 0.245 236 I C 2.565 178.637 176.117 -0.076 0.000 1.102 236 I CA 1.324 62.613 61.300 -0.018 0.000 1.385 236 I CB -0.667 37.346 38.000 0.023 0.000 1.064 236 I HN 0.282 nan 8.210 nan 0.000 0.414 237 G N 1.010 109.714 108.800 -0.161 0.000 2.418 237 G HA2 -0.223 3.739 3.960 0.003 0.000 0.217 237 G HA3 -0.223 3.739 3.960 0.003 0.000 0.217 237 G C 1.739 176.583 174.900 -0.094 0.000 1.158 237 G CA 0.561 45.570 45.100 -0.153 0.000 0.771 237 G HN 0.280 nan 8.290 nan 0.000 0.545 238 K N 0.474 120.825 120.400 -0.081 0.000 2.009 238 K HA -0.077 4.245 4.320 0.003 0.000 0.210 238 K C 2.975 179.560 176.600 -0.024 0.000 1.049 238 K CA 1.221 57.479 56.287 -0.048 0.000 0.929 238 K CB -0.306 32.168 32.500 -0.044 0.000 0.714 238 K HN 0.268 nan 8.250 nan 0.000 0.440 239 A N 1.298 124.115 122.820 -0.007 0.000 1.933 239 A HA -0.158 4.163 4.320 0.003 0.000 0.218 239 A C 2.098 179.691 177.584 0.015 0.000 1.175 239 A CA 1.348 53.399 52.037 0.023 0.000 0.628 239 A CB -0.564 18.477 19.000 0.068 0.000 0.814 239 A HN 0.209 nan 8.150 nan 0.000 0.444 240 I N -0.500 120.066 120.570 -0.008 0.000 2.202 240 I HA -0.232 3.940 4.170 0.003 0.000 0.242 240 I C 2.224 178.307 176.117 -0.056 0.000 1.091 240 I CA 1.105 62.385 61.300 -0.034 0.000 1.368 240 I CB -0.322 37.621 38.000 -0.095 0.000 1.058 240 I HN 0.266 nan 8.210 nan 0.000 0.410 241 L N 0.430 121.630 121.223 -0.038 0.000 2.265 241 L HA -0.180 4.162 4.340 0.003 0.000 0.215 241 L C 2.436 179.295 176.870 -0.018 0.000 1.117 241 L CA 1.111 55.937 54.840 -0.023 0.000 0.782 241 L CB -0.535 41.518 42.059 -0.010 0.000 0.914 241 L HN 0.191 nan 8.230 nan 0.000 0.441 242 K N -0.116 120.273 120.400 -0.018 0.000 2.147 242 K HA -0.120 4.202 4.320 0.003 0.000 0.205 242 K C 1.756 178.344 176.600 -0.020 0.000 1.049 242 K CA 1.669 57.949 56.287 -0.012 0.000 0.936 242 K CB 0.030 32.528 32.500 -0.005 0.000 0.722 242 K HN 0.383 nan 8.250 nan 0.000 0.446 243 V N -4.011 115.876 119.914 -0.045 0.000 3.528 243 V HA 0.424 4.546 4.120 0.003 0.000 0.294 243 V C 0.355 176.377 176.094 -0.119 0.000 1.404 243 V CA 0.123 62.385 62.300 -0.065 0.000 1.065 243 V CB 0.786 32.574 31.823 -0.058 0.000 0.904 243 V HN 0.043 nan 8.190 nan 0.000 0.435 244 A N 1.382 124.103 122.820 -0.165 0.000 3.370 244 A HA 0.670 4.992 4.320 0.003 0.000 0.295 244 A C -1.535 176.013 177.584 -0.060 0.000 1.030 244 A CA -0.664 51.215 52.037 -0.264 0.000 0.883 244 A CB 0.410 18.769 19.000 -1.068 0.000 1.191 244 A HN 0.287 nan 8.150 nan 0.000 0.507 245 P HA -0.202 nan 4.420 nan 0.000 0.221 245 P C 0.911 178.294 177.300 0.139 0.000 1.145 245 P CA 1.441 64.629 63.100 0.147 0.000 0.795 245 P CB -0.181 31.627 31.700 0.179 0.000 0.775 246 H N -3.899 115.160 119.070 -0.018 0.000 2.548 246 H HA 0.043 4.601 4.556 0.003 0.000 0.265 246 H C 0.339 175.701 175.328 0.057 0.000 0.969 246 H CA -0.510 55.415 56.048 -0.204 0.000 1.155 246 H CB -0.979 28.858 29.762 0.125 0.000 1.394 246 H HN 0.042 nan 8.280 nan 0.000 0.570 247 W N 1.422 122.456 121.300 -0.443 0.000 2.183 247 W HA 0.466 5.128 4.660 0.003 0.000 0.348 247 W C 0.278 176.705 176.519 -0.153 0.000 1.257 247 W CA -0.964 56.206 57.345 -0.292 0.000 1.324 247 W CB 0.496 29.789 29.460 -0.279 0.000 1.144 247 W HN -0.066 nan 8.180 nan 0.000 0.622 248 L N 3.572 124.852 121.223 0.095 0.000 2.360 248 L HA 0.438 4.780 4.340 0.003 0.000 0.271 248 L C -0.136 176.811 176.870 0.129 0.000 1.057 248 L CA -1.066 53.830 54.840 0.094 0.000 0.803 248 L CB 0.951 43.106 42.059 0.161 0.000 1.207 248 L HN 0.019 nan 8.230 nan 0.000 0.445 249 I N 2.170 122.787 120.570 0.078 0.000 2.354 249 I HA 0.292 4.464 4.170 0.003 0.000 0.286 249 I C -0.493 175.689 176.117 0.108 0.000 1.007 249 I CA -0.111 61.219 61.300 0.050 0.000 1.167 249 I CB 1.017 38.975 38.000 -0.070 0.000 1.320 249 I HN 0.365 nan 8.210 nan 0.000 0.458 250 F N 5.599 125.495 119.950 -0.089 0.000 2.411 250 F HA 0.375 4.904 4.527 0.003 0.000 0.355 250 F C 0.365 176.196 175.800 0.052 0.000 1.117 250 F CA -0.808 57.184 58.000 -0.014 0.000 1.139 250 F CB 1.562 40.584 39.000 0.036 0.000 1.120 250 F HN 0.072 nan 8.300 nan 0.000 0.493 251 V N 4.339 124.363 119.914 0.183 0.000 2.378 251 V HA 0.216 4.338 4.120 0.003 0.000 0.288 251 V C -0.023 176.361 176.094 0.483 0.000 1.016 251 V CA -0.939 61.525 62.300 0.273 0.000 0.840 251 V CB 1.175 32.987 31.823 -0.018 0.000 0.994 251 V HN 0.725 nan 8.190 nan 0.000 0.431 252 E N 2.450 122.992 120.200 0.571 0.000 2.342 252 E HA 0.504 4.856 4.350 0.003 0.000 0.257 252 E C 0.660 177.613 176.600 0.588 0.000 1.150 252 E CA -0.162 56.489 56.400 0.418 0.000 0.926 252 E CB 1.015 30.789 29.700 0.122 0.000 1.074 252 E HN 0.774 nan 8.360 nan 0.000 0.449 253 G N -0.134 108.890 108.800 0.374 0.000 2.563 253 G HA2 0.328 4.290 3.960 0.003 0.000 0.283 253 G HA3 0.328 4.290 3.960 0.003 0.000 0.283 253 G C -0.078 175.011 174.900 0.315 0.000 1.309 253 G CA -0.190 45.165 45.100 0.424 0.000 1.022 253 G HN 0.512 nan 8.290 nan 0.000 0.501 254 T N -3.412 111.333 114.554 0.318 0.000 2.819 254 T HA 0.389 4.741 4.350 0.003 0.000 0.271 254 T C 1.042 175.780 174.700 0.063 0.000 0.986 254 T CA -0.033 62.175 62.100 0.180 0.000 0.989 254 T CB 1.528 70.595 68.868 0.331 0.000 1.396 254 T HN 0.547 nan 8.240 nan 0.000 0.597 255 Q N -1.120 118.656 119.800 -0.041 0.000 2.387 255 Q HA 0.260 4.602 4.340 0.003 0.000 0.208 255 Q C -0.718 175.013 176.000 -0.448 0.000 0.935 255 Q CA 0.255 55.902 55.803 -0.260 0.000 0.891 255 Q CB 0.354 28.882 28.738 -0.350 0.000 1.007 255 Q HN 0.559 nan 8.270 nan 0.000 0.548 256 F N 0.133 120.131 119.950 0.079 0.000 2.561 256 F HA 0.348 4.877 4.527 0.003 0.000 0.321 256 F C 0.929 176.866 175.800 0.228 0.000 1.065 256 F CA -0.322 57.742 58.000 0.107 0.000 0.934 256 F CB 2.032 41.022 39.000 -0.015 0.000 1.215 256 F HN 0.110 nan 8.300 nan 0.000 0.471 257 T N -1.397 113.449 114.554 0.488 0.000 3.518 257 T HA 0.352 4.704 4.350 0.003 0.000 0.211 257 T C -0.213 174.683 174.700 0.326 0.000 0.940 257 T CA 0.166 62.490 62.100 0.374 0.000 1.307 257 T CB -0.027 68.938 68.868 0.161 0.000 1.392 257 T HN 0.561 nan 8.240 nan 0.000 0.382 258 N N 1.256 120.003 118.700 0.078 0.000 2.329 258 N HA 0.506 5.247 4.740 0.003 0.000 0.282 258 N C -2.618 172.619 175.510 -0.455 0.000 1.198 258 N CA -1.936 50.911 53.050 -0.337 0.000 0.790 258 N CB 1.831 40.177 38.487 -0.235 0.000 1.579 258 N HN -0.017 nan 8.380 nan 0.000 0.475 259 P HA -0.296 nan 4.420 nan 0.000 0.216 259 P C 0.805 178.052 177.300 -0.088 0.000 1.150 259 P CA 1.638 64.526 63.100 -0.354 0.000 0.843 259 P CB 0.347 31.854 31.700 -0.323 0.000 0.787 260 K N -0.582 119.763 120.400 -0.091 0.000 2.097 260 K HA -0.075 4.247 4.320 0.003 0.000 0.205 260 K C 1.997 178.608 176.600 0.017 0.000 1.050 260 K CA 1.717 58.001 56.287 -0.007 0.000 0.938 260 K CB -0.490 32.020 32.500 0.016 0.000 0.718 260 K HN -0.011 nan 8.250 nan 0.000 0.442 261 T N 1.459 116.018 114.554 0.009 0.000 2.732 261 T HA -0.095 4.256 4.350 0.003 0.000 0.261 261 T C 1.164 175.864 174.700 -0.000 0.000 1.040 261 T CA 1.483 63.599 62.100 0.028 0.000 1.145 261 T CB -0.361 68.531 68.868 0.040 0.000 0.866 261 T HN 0.301 nan 8.240 nan 0.000 0.427 262 D N 1.294 121.661 120.400 -0.054 0.000 2.182 262 D HA -0.038 4.604 4.640 0.003 0.000 0.201 262 D C 2.207 178.379 176.300 -0.214 0.000 0.986 262 D CA 0.888 54.754 54.000 -0.223 0.000 0.847 262 D CB -0.338 40.188 40.800 -0.455 0.000 0.942 262 D HN 0.240 nan 8.370 nan 0.000 0.467 263 S N 0.119 115.809 115.700 -0.017 0.000 2.515 263 S HA -0.070 4.402 4.470 0.003 0.000 0.231 263 S C 1.985 176.640 174.600 0.091 0.000 0.987 263 S CA 0.612 58.888 58.200 0.127 0.000 0.936 263 S CB -0.033 63.261 63.200 0.157 0.000 0.766 263 S HN 0.329 nan 8.310 nan 0.000 0.528 264 S N 0.066 115.814 115.700 0.079 0.000 2.469 264 S HA -0.032 4.440 4.470 0.003 0.000 0.238 264 S C 0.174 174.879 174.600 0.176 0.000 0.998 264 S CA 0.424 58.684 58.200 0.101 0.000 0.957 264 S CB -0.293 62.954 63.200 0.079 0.000 0.764 264 S HN 0.566 nan 8.310 nan 0.000 0.514 265 Y N 1.823 122.125 120.300 0.005 0.000 2.457 265 Y HA 0.446 4.998 4.550 0.003 0.000 0.343 265 Y C 0.785 176.640 175.900 -0.075 0.000 0.994 265 Y CA -1.988 56.092 58.100 -0.033 0.000 1.031 265 Y CB 1.496 39.978 38.460 0.035 0.000 1.246 265 Y HN -0.029 nan 8.280 nan 0.000 0.449 266 K N 2.311 122.289 120.400 -0.702 0.000 2.160 266 K HA -0.160 4.162 4.320 0.003 0.000 0.206 266 K C -0.009 176.068 176.600 -0.871 0.000 1.047 266 K CA 2.151 57.943 56.287 -0.825 0.000 0.930 266 K CB -0.211 31.660 32.500 -1.048 0.000 0.720 266 K HN 0.742 nan 8.250 nan 0.000 0.450 267 W N 0.709 121.529 121.300 -0.800 0.000 3.194 267 W HA 0.368 5.030 4.660 0.003 0.000 0.408 267 W C 1.623 178.282 176.519 0.232 0.000 1.072 267 W CA -0.578 56.655 57.345 -0.188 0.000 1.953 267 W CB 0.441 29.775 29.460 -0.210 0.000 1.091 267 W HN 0.210 nan 8.180 nan 0.000 0.699 268 G N 0.161 109.151 108.800 0.315 0.000 2.450 268 G HA2 -0.309 3.653 3.960 0.003 0.000 0.220 268 G HA3 -0.309 3.653 3.960 0.003 0.000 0.220 268 G C 0.838 175.783 174.900 0.075 0.000 1.130 268 G CA 0.817 46.056 45.100 0.233 0.000 0.760 268 G HN 0.363 nan 8.290 nan 0.000 0.557 269 Y N 0.015 120.525 120.300 0.350 0.000 2.461 269 Y HA 0.221 4.772 4.550 0.003 0.000 0.277 269 Y C 1.293 177.402 175.900 0.348 0.000 1.182 269 Y CA 0.021 58.402 58.100 0.468 0.000 1.276 269 Y CB 0.064 38.719 38.460 0.326 0.000 1.087 269 Y HN 0.200 nan 8.280 nan 0.000 0.519 270 N N 0.035 118.963 118.700 0.381 0.000 2.338 270 N HA 0.344 5.086 4.740 0.003 0.000 0.251 270 N C -0.052 175.489 175.510 0.052 0.000 1.199 270 N CA -0.211 52.984 53.050 0.242 0.000 0.879 270 N CB 0.616 39.395 38.487 0.486 0.000 1.159 270 N HN 0.098 nan 8.380 nan 0.000 0.514 271 A N 0.155 122.859 122.820 -0.193 0.000 2.271 271 A HA 0.495 4.817 4.320 0.003 0.000 0.288 271 A C -0.544 176.842 177.584 -0.330 0.000 1.094 271 A CA -0.499 51.325 52.037 -0.356 0.000 0.828 271 A CB 0.435 19.114 19.000 -0.535 0.000 1.091 271 A HN 0.304 nan 8.150 nan 0.000 0.493 272 W N -0.467 120.873 121.300 0.066 0.000 2.129 272 W HA 0.415 5.077 4.660 0.003 0.000 0.349 272 W C -0.165 176.420 176.519 0.110 0.000 1.279 272 W CA 0.067 57.449 57.345 0.062 0.000 1.306 272 W CB 0.243 29.814 29.460 0.185 0.000 1.140 272 W HN 0.557 nan 8.180 nan 0.000 0.613 273 W N 1.073 122.447 121.300 0.123 0.000 2.223 273 W HA 0.316 4.979 4.660 0.004 0.000 0.334 273 W C 1.260 177.776 176.519 -0.005 0.000 1.334 273 W CA 0.169 57.498 57.345 -0.027 0.000 1.246 273 W CB -0.656 28.697 29.460 -0.179 0.000 1.184 273 W HN 0.772 nan 8.180 nan 0.000 0.563 274 G N 1.431 110.301 108.800 0.117 0.000 2.166 274 G HA2 -0.245 3.717 3.960 0.003 0.000 0.260 274 G HA3 -0.245 3.717 3.960 0.003 0.000 0.260 274 G C 0.827 175.741 174.900 0.023 0.000 0.986 274 G CA 0.430 45.481 45.100 -0.083 0.000 0.683 274 G HN 1.137 nan 8.290 nan 0.000 0.527 275 G N -0.898 108.004 108.800 0.171 0.000 3.228 275 G HA2 0.307 4.269 3.960 0.003 0.000 0.245 275 G HA3 0.307 4.269 3.960 0.003 0.000 0.245 275 G C 0.254 175.281 174.900 0.212 0.000 1.051 275 G CA 0.434 45.682 45.100 0.247 0.000 0.809 275 G HN 0.441 nan 8.290 nan 0.000 0.531 276 N N 1.220 119.979 118.700 0.098 0.000 2.500 276 N HA 0.311 5.052 4.740 0.003 0.000 0.236 276 N C 0.292 175.782 175.510 -0.034 0.000 1.022 276 N CA -0.318 52.736 53.050 0.006 0.000 0.935 276 N CB 0.903 39.354 38.487 -0.060 0.000 1.147 276 N HN 0.016 nan 8.380 nan 0.000 0.512 277 L N 3.663 124.884 121.223 -0.003 0.000 2.965 277 L HA 0.266 4.608 4.340 0.003 0.000 0.254 277 L C 1.673 178.443 176.870 -0.167 0.000 1.220 277 L CA -0.024 54.679 54.840 -0.228 0.000 1.023 277 L CB 0.066 42.051 42.059 -0.124 0.000 1.355 277 L HN 0.478 nan 8.230 nan 0.000 0.545 278 M N -0.268 119.286 119.600 -0.077 0.000 2.374 278 M HA -0.072 4.410 4.480 0.003 0.000 0.264 278 M C 2.016 178.246 176.300 -0.116 0.000 1.067 278 M CA 1.246 56.540 55.300 -0.010 0.000 1.103 278 M CB -0.206 32.390 32.600 -0.006 0.000 1.402 278 M HN 0.391 nan 8.290 nan 0.000 0.444 279 A N -0.270 122.320 122.820 -0.384 0.000 2.251 279 A HA 0.152 4.474 4.320 0.003 0.000 0.209 279 A C 2.062 179.503 177.584 -0.238 0.000 1.187 279 A CA 0.132 51.979 52.037 -0.316 0.000 0.823 279 A CB -0.443 18.267 19.000 -0.484 0.000 0.846 279 A HN 0.240 nan 8.150 nan 0.000 0.486 280 V N 0.381 120.079 119.914 -0.360 0.000 2.407 280 V HA -0.273 3.849 4.120 0.003 0.000 0.248 280 V C 2.491 178.622 176.094 0.062 0.000 1.055 280 V CA 2.340 64.537 62.300 -0.172 0.000 1.049 280 V CB -0.538 30.930 31.823 -0.590 0.000 0.662 280 V HN 0.702 nan 8.190 nan 0.000 0.455 281 K N -0.025 120.460 120.400 0.142 0.000 2.009 281 K HA -0.239 4.082 4.320 0.003 0.000 0.210 281 K C 1.737 178.378 176.600 0.068 0.000 1.049 281 K CA 2.172 58.559 56.287 0.166 0.000 0.929 281 K CB -0.171 32.436 32.500 0.178 0.000 0.714 281 K HN 0.428 nan 8.250 nan 0.000 0.440 282 D N -1.226 119.166 120.400 -0.014 0.000 2.305 282 D HA -0.033 4.609 4.640 0.003 0.000 0.206 282 D C -0.146 175.836 176.300 -0.530 0.000 0.974 282 D CA 0.842 54.672 54.000 -0.284 0.000 0.871 282 D CB 0.308 40.870 40.800 -0.398 0.000 0.947 282 D HN 0.248 nan 8.370 nan 0.000 0.516 283 Y N 0.600 121.031 120.300 0.218 0.000 2.495 283 Y HA 0.275 4.827 4.550 0.003 0.000 0.362 283 Y C -2.231 173.935 175.900 0.444 0.000 0.956 283 Y CA -2.387 55.916 58.100 0.338 0.000 1.127 283 Y CB 0.821 39.574 38.460 0.489 0.000 1.173 283 Y HN -0.162 nan 8.280 nan 0.000 0.639 284 P HA -0.029 nan 4.420 nan 0.000 0.267 284 P C 0.271 177.730 177.300 0.266 0.000 1.200 284 P CA 0.269 63.572 63.100 0.339 0.000 0.772 284 P CB 1.670 33.540 31.700 0.282 0.000 0.855 285 V N 3.275 123.335 119.914 0.243 0.000 2.673 285 V HA -0.049 4.073 4.120 0.003 0.000 0.303 285 V C 1.419 177.512 176.094 -0.002 0.000 1.046 285 V CA 0.320 62.610 62.300 -0.017 0.000 1.126 285 V CB -0.491 31.250 31.823 -0.137 0.000 0.934 285 V HN 0.577 nan 8.190 nan 0.000 0.487 286 N N 5.633 124.304 118.700 -0.049 0.000 2.968 286 N HA 0.369 5.111 4.740 0.003 0.000 0.271 286 N C -0.981 174.502 175.510 -0.045 0.000 1.174 286 N CA 0.209 53.249 53.050 -0.017 0.000 1.096 286 N CB -0.490 37.986 38.487 -0.018 0.000 1.403 286 N HN 0.631 nan 8.380 nan 0.000 0.522 287 L N 1.605 122.809 121.223 -0.033 0.000 2.469 287 L HA 0.537 4.879 4.340 0.003 0.000 0.256 287 L C -2.131 174.738 176.870 -0.002 0.000 1.006 287 L CA -2.146 52.668 54.840 -0.044 0.000 0.832 287 L CB 2.191 44.189 42.059 -0.102 0.000 1.421 287 L HN 0.198 nan 8.230 nan 0.000 0.410 288 P HA -0.010 nan 4.420 nan 0.000 0.258 288 P C 0.102 177.430 177.300 0.047 0.000 1.172 288 P CA 0.157 63.276 63.100 0.030 0.000 0.762 288 P CB 0.509 32.228 31.700 0.031 0.000 0.764 289 K N 3.281 123.728 120.400 0.078 0.000 2.211 289 K HA -0.173 4.149 4.320 0.003 0.000 0.204 289 K C 1.457 178.105 176.600 0.081 0.000 1.047 289 K CA 1.284 57.640 56.287 0.114 0.000 0.935 289 K CB -0.042 32.517 32.500 0.098 0.000 0.728 289 K HN 0.537 nan 8.250 nan 0.000 0.452 290 N N 0.137 118.878 118.700 0.069 0.000 2.461 290 N HA -0.099 4.643 4.740 0.003 0.000 0.188 290 N C 0.670 176.226 175.510 0.076 0.000 1.134 290 N CA 0.668 53.767 53.050 0.082 0.000 0.878 290 N CB 0.335 38.883 38.487 0.102 0.000 0.972 290 N HN 0.067 nan 8.380 nan 0.000 0.456 291 K N -0.137 120.288 120.400 0.041 0.000 2.380 291 K HA 0.183 4.505 4.320 0.003 0.000 0.198 291 K C 0.007 176.579 176.600 -0.046 0.000 1.070 291 K CA -0.382 55.912 56.287 0.011 0.000 1.040 291 K CB 0.690 33.196 32.500 0.011 0.000 0.903 291 K HN 0.122 nan 8.250 nan 0.000 0.549 292 L N 1.551 122.728 121.223 -0.077 0.000 2.312 292 L HA 0.312 4.653 4.340 0.003 0.000 0.281 292 L C -0.876 175.826 176.870 -0.280 0.000 1.070 292 L CA -0.463 54.255 54.840 -0.203 0.000 0.805 292 L CB 1.532 43.443 42.059 -0.247 0.000 1.174 292 L HN -0.274 nan 8.230 nan 0.000 0.434 293 V N 5.311 124.964 119.914 -0.435 0.000 2.525 293 V HA 0.335 4.457 4.120 0.003 0.000 0.299 293 V C -1.070 174.756 176.094 -0.447 0.000 1.034 293 V CA -0.617 61.369 62.300 -0.523 0.000 0.863 293 V CB 1.448 32.615 31.823 -1.092 0.000 0.999 293 V HN 0.511 nan 8.190 nan 0.000 0.423 294 Y N 2.184 122.417 120.300 -0.111 0.000 2.336 294 Y HA 0.460 5.012 4.550 0.003 0.000 0.335 294 Y C 0.891 176.828 175.900 0.063 0.000 1.046 294 Y CA -0.058 58.045 58.100 0.005 0.000 1.198 294 Y CB 1.796 40.250 38.460 -0.010 0.000 1.182 294 Y HN 0.561 nan 8.280 nan 0.000 0.502 295 S N 6.650 122.541 115.700 0.318 0.000 2.399 295 S HA 0.383 4.855 4.470 0.003 0.000 0.215 295 S C -2.783 171.989 174.600 0.287 0.000 1.456 295 S CA -1.657 56.740 58.200 0.328 0.000 1.199 295 S CB 0.051 63.538 63.200 0.478 0.000 1.063 295 S HN 0.373 nan 8.310 nan 0.000 0.476 296 P HA 0.293 nan 4.420 nan 0.000 0.276 296 P C -0.920 176.464 177.300 0.140 0.000 1.252 296 P CA -0.351 62.766 63.100 0.028 0.000 0.802 296 P CB 0.800 32.309 31.700 -0.319 0.000 1.035 297 H N -1.161 117.873 119.070 -0.060 0.000 2.529 297 H HA 0.589 5.147 4.556 0.003 0.000 0.348 297 H C -0.759 174.463 175.328 -0.177 0.000 1.152 297 H CA -1.240 54.737 56.048 -0.119 0.000 1.202 297 H CB 2.337 32.097 29.762 -0.004 0.000 1.562 297 H HN 0.142 nan 8.280 nan 0.000 0.515 298 V N 3.771 123.502 119.914 -0.304 0.000 2.851 298 V HA 0.329 4.451 4.120 0.003 0.000 0.307 298 V C -1.845 173.891 176.094 -0.596 0.000 1.129 298 V CA -0.431 61.714 62.300 -0.258 0.000 0.932 298 V CB 1.666 33.519 31.823 0.050 0.000 1.024 298 V HN 0.641 nan 8.190 nan 0.000 0.426 299 Y N 2.970 122.695 120.300 -0.960 0.000 2.665 299 Y HA 0.888 5.440 4.550 0.003 0.000 0.336 299 Y C 0.725 175.892 175.900 -1.222 0.000 1.085 299 Y CA 0.073 57.506 58.100 -1.112 0.000 1.096 299 Y CB 2.366 39.825 38.460 -1.668 0.000 1.301 299 Y HN 0.774 nan 8.280 nan 0.000 0.493 300 G N -0.078 107.845 108.800 -1.461 0.000 2.938 300 G HA2 0.389 4.351 3.960 0.003 0.000 0.258 300 G HA3 0.389 4.351 3.960 0.003 0.000 0.258 300 G C -2.215 172.282 174.900 -0.671 0.000 1.356 300 G CA -1.552 42.492 45.100 -1.761 0.000 1.052 300 G HN 0.362 nan 8.290 nan 0.000 0.550 301 P HA -0.007 nan 4.420 nan 0.000 0.228 301 P C 0.442 177.618 177.300 -0.206 0.000 1.151 301 P CA 0.823 63.642 63.100 -0.468 0.000 0.770 301 P CB 0.333 31.637 31.700 -0.659 0.000 0.786 302 D N -0.747 119.519 120.400 -0.223 0.000 2.317 302 D HA -0.027 4.615 4.640 0.003 0.000 0.211 302 D C 1.809 178.037 176.300 -0.121 0.000 0.966 302 D CA 0.636 54.547 54.000 -0.148 0.000 0.876 302 D CB 0.119 40.847 40.800 -0.121 0.000 0.927 302 D HN 0.091 nan 8.370 nan 0.000 0.519 303 V N -0.846 119.004 119.914 -0.106 0.000 2.949 303 V HA 0.043 4.165 4.120 0.003 0.000 0.245 303 V C 0.024 176.218 176.094 0.168 0.000 1.086 303 V CA 0.304 62.539 62.300 -0.109 0.000 1.097 303 V CB 0.138 31.696 31.823 -0.440 0.000 0.762 303 V HN 0.086 nan 8.190 nan 0.000 0.470 304 Y N -0.050 120.364 120.300 0.190 0.000 2.474 304 Y HA 0.400 4.952 4.550 0.003 0.000 0.326 304 Y C -0.544 175.414 175.900 0.096 0.000 1.160 304 Y CA -1.472 56.680 58.100 0.087 0.000 1.056 304 Y CB 1.142 39.596 38.460 -0.011 0.000 1.330 304 Y HN 0.036 nan 8.280 nan 0.000 0.447 305 N N 4.640 122.850 118.700 -0.816 0.000 2.971 305 N HA 0.065 4.807 4.740 0.003 0.000 0.294 305 N C -0.719 174.440 175.510 -0.585 0.000 1.210 305 N CA 0.074 52.823 53.050 -0.503 0.000 1.157 305 N CB 0.103 38.308 38.487 -0.470 0.000 1.450 305 N HN 0.475 nan 8.380 nan 0.000 0.527 306 Q N 1.531 121.009 119.800 -0.538 0.000 2.386 306 Q HA 0.005 4.347 4.340 0.003 0.000 0.282 306 Q C -1.354 174.095 176.000 -0.918 0.000 1.050 306 Q CA -0.938 54.272 55.803 -0.989 0.000 0.918 306 Q CB 0.311 27.769 28.738 -2.133 0.000 1.266 306 Q HN 0.437 nan 8.270 nan 0.000 0.423 307 P HA -0.162 nan 4.420 nan 0.000 0.219 307 P C 0.778 177.757 177.300 -0.536 0.000 1.150 307 P CA 1.502 64.331 63.100 -0.452 0.000 0.814 307 P CB -0.151 31.475 31.700 -0.124 0.000 0.787 308 Y N -4.077 115.750 120.300 -0.788 0.000 2.632 308 Y HA 0.162 4.713 4.550 0.003 0.000 0.301 308 Y C 1.519 177.308 175.900 -0.185 0.000 1.172 308 Y CA -0.265 57.392 58.100 -0.738 0.000 1.328 308 Y CB -1.449 36.183 38.460 -1.380 0.000 1.016 308 Y HN -0.249 nan 8.280 nan 0.000 0.529 309 F N 1.598 121.353 119.950 -0.325 0.000 2.789 309 F HA 0.341 4.869 4.527 0.003 0.000 0.300 309 F C 1.575 177.079 175.800 -0.495 0.000 1.132 309 F CA -0.666 57.084 58.000 -0.417 0.000 1.404 309 F CB -0.512 38.165 39.000 -0.538 0.000 1.114 309 F HN 0.088 nan 8.300 nan 0.000 0.584 310 G N 0.412 109.176 108.800 -0.061 0.000 2.372 310 G HA2 0.312 4.274 3.960 0.003 0.000 0.283 310 G HA3 0.312 4.274 3.960 0.003 0.000 0.283 310 G C -1.821 173.142 174.900 0.104 0.000 1.177 310 G CA -1.018 44.059 45.100 -0.039 0.000 0.842 310 G HN -0.059 nan 8.290 nan 0.000 0.503 311 P HA -0.187 nan 4.420 nan 0.000 0.216 311 P C 2.205 179.579 177.300 0.124 0.000 1.150 311 P CA 1.931 65.136 63.100 0.175 0.000 0.843 311 P CB 0.274 32.051 31.700 0.129 0.000 0.787 312 A N 0.131 123.002 122.820 0.085 0.000 1.903 312 A HA -0.228 4.094 4.320 0.003 0.000 0.219 312 A C 1.837 179.484 177.584 0.106 0.000 1.191 312 A CA 1.809 53.891 52.037 0.075 0.000 0.638 312 A CB -0.981 18.051 19.000 0.053 0.000 0.823 312 A HN 0.101 nan 8.150 nan 0.000 0.451 313 K N -1.158 119.325 120.400 0.138 0.000 2.504 313 K HA 0.229 4.551 4.320 0.003 0.000 0.199 313 K C 0.972 177.702 176.600 0.217 0.000 1.028 313 K CA 0.721 57.132 56.287 0.206 0.000 1.164 313 K CB -0.131 32.534 32.500 0.274 0.000 0.877 313 K HN 0.858 nan 8.250 nan 0.000 0.508 314 G N 1.506 110.411 108.800 0.175 0.000 2.179 314 G HA2 -0.266 3.696 3.960 0.003 0.000 0.220 314 G HA3 -0.266 3.696 3.960 0.003 0.000 0.220 314 G C -0.018 174.977 174.900 0.159 0.000 0.990 314 G CA -0.372 44.816 45.100 0.147 0.000 0.646 314 G HN 0.354 nan 8.290 nan 0.000 0.517 315 F N 3.085 123.073 119.950 0.064 0.000 2.572 315 F HA 0.491 5.020 4.527 0.003 0.000 0.370 315 F C -0.387 175.442 175.800 0.048 0.000 1.103 315 F CA -0.708 57.338 58.000 0.078 0.000 1.286 315 F CB 1.184 40.261 39.000 0.127 0.000 1.105 315 F HN -0.027 nan 8.300 nan 0.000 0.583 316 P HA 0.070 nan 4.420 nan 0.000 0.264 316 P C 0.415 177.475 177.300 -0.399 0.000 1.259 316 P CA 0.404 62.941 63.100 -0.937 0.000 0.841 316 P CB 0.328 31.370 31.700 -1.097 0.000 1.232 317 D N 1.125 121.390 120.400 -0.226 0.000 2.263 317 D HA -0.122 4.520 4.640 0.003 0.000 0.208 317 D C 1.636 177.857 176.300 -0.132 0.000 0.971 317 D CA 0.909 54.825 54.000 -0.139 0.000 0.867 317 D CB -0.482 40.276 40.800 -0.070 0.000 0.929 317 D HN 0.289 nan 8.370 nan 0.000 0.492 318 N N 0.505 119.130 118.700 -0.125 0.000 2.457 318 N HA -0.106 4.636 4.740 0.003 0.000 0.180 318 N C 1.754 177.092 175.510 -0.287 0.000 1.050 318 N CA 0.361 53.345 53.050 -0.109 0.000 0.906 318 N CB -0.738 37.749 38.487 -0.001 0.000 0.968 318 N HN 0.236 nan 8.380 nan 0.000 0.445 319 L N 0.210 121.152 121.223 -0.467 0.000 2.017 319 L HA -0.045 4.297 4.340 0.003 0.000 0.208 319 L C -0.411 175.736 176.870 -1.204 0.000 1.073 319 L CA 1.407 55.633 54.840 -1.024 0.000 0.745 319 L CB -1.648 39.598 42.059 -1.355 0.000 0.894 319 L HN 0.141 nan 8.230 nan 0.000 0.432 320 P HA -0.191 nan 4.420 nan 0.000 0.216 320 P C 0.998 178.177 177.300 -0.202 0.000 1.153 320 P CA 1.578 64.434 63.100 -0.407 0.000 0.858 320 P CB 0.038 31.789 31.700 0.086 0.000 0.789 321 D N -1.343 118.981 120.400 -0.127 0.000 2.178 321 D HA -0.102 4.540 4.640 0.003 0.000 0.202 321 D C 1.788 178.117 176.300 0.049 0.000 0.974 321 D CA 0.733 54.767 54.000 0.058 0.000 0.841 321 D CB -0.430 40.415 40.800 0.076 0.000 0.953 321 D HN 0.049 nan 8.370 nan 0.000 0.478 322 I N -0.259 120.161 120.570 -0.250 0.000 2.163 322 I HA -0.216 3.956 4.170 0.003 0.000 0.240 322 I C 1.748 177.611 176.117 -0.423 0.000 1.081 322 I CA 0.622 61.690 61.300 -0.386 0.000 1.353 322 I CB -0.248 37.255 38.000 -0.828 0.000 1.054 322 I HN 0.244 nan 8.210 nan 0.000 0.407 323 W N 0.222 121.218 121.300 -0.506 0.000 2.363 323 W HA -0.226 4.436 4.660 0.003 0.000 0.296 323 W C 2.614 178.607 176.519 -0.876 0.000 1.212 323 W CA 0.794 57.629 57.345 -0.851 0.000 1.260 323 W CB -1.431 27.255 29.460 -1.290 0.000 1.131 323 W HN 0.222 nan 8.180 nan 0.000 0.530 324 Y N 0.715 120.870 120.300 -0.241 0.000 2.145 324 Y HA -0.309 4.243 4.550 0.003 0.000 0.286 324 Y C 2.694 178.565 175.900 -0.048 0.000 1.145 324 Y CA 2.653 60.766 58.100 0.021 0.000 1.148 324 Y CB -0.835 37.714 38.460 0.148 0.000 0.981 324 Y HN -0.110 nan 8.280 nan 0.000 0.507 325 H N -1.745 117.266 119.070 -0.098 0.000 2.326 325 H HA -0.109 4.449 4.556 0.003 0.000 0.301 325 H C 2.060 177.324 175.328 -0.108 0.000 1.081 325 H CA 2.297 58.141 56.048 -0.340 0.000 1.334 325 H CB -0.403 28.692 29.762 -1.112 0.000 1.385 325 H HN 0.538 nan 8.280 nan 0.000 0.504 326 H N -1.857 117.218 119.070 0.008 0.000 2.428 326 H HA -0.044 4.514 4.556 0.003 0.000 0.296 326 H C 0.737 176.235 175.328 0.283 0.000 1.062 326 H CA 1.323 57.474 56.048 0.172 0.000 1.350 326 H CB 0.341 30.307 29.762 0.339 0.000 1.403 326 H HN 0.525 nan 8.280 nan 0.000 0.533 327 F N -5.014 115.109 119.950 0.289 0.000 2.841 327 F HA 0.328 4.857 4.527 0.003 0.000 0.410 327 F C 1.893 177.717 175.800 0.042 0.000 0.898 327 F CA 0.224 58.294 58.000 0.116 0.000 0.967 327 F CB -0.185 38.898 39.000 0.139 0.000 1.227 327 F HN -0.125 nan 8.300 nan 0.000 0.570 328 G N 1.872 110.431 108.800 -0.402 0.000 2.469 328 G HA2 -0.336 3.626 3.960 0.003 0.000 0.220 328 G HA3 -0.336 3.626 3.960 0.003 0.000 0.220 328 G C 1.414 176.268 174.900 -0.076 0.000 1.136 328 G CA 1.671 46.823 45.100 0.087 0.000 0.759 328 G HN 0.707 nan 8.290 nan 0.000 0.562 329 Y N 0.658 120.569 120.300 -0.648 0.000 2.483 329 Y HA 0.106 4.658 4.550 0.003 0.000 0.291 329 Y C 2.215 178.018 175.900 -0.161 0.000 1.143 329 Y CA 0.515 58.215 58.100 -0.666 0.000 1.289 329 Y CB -0.699 37.252 38.460 -0.849 0.000 0.983 329 Y HN 0.022 nan 8.280 nan 0.000 0.556 330 V N 1.136 120.461 119.914 -0.980 0.000 2.490 330 V HA -0.236 3.886 4.120 0.003 0.000 0.250 330 V C 2.565 178.625 176.094 -0.058 0.000 1.061 330 V CA 2.331 64.275 62.300 -0.592 0.000 1.064 330 V CB -0.520 31.003 31.823 -0.500 0.000 0.670 330 V HN 0.530 nan 8.190 nan 0.000 0.461 331 K N -0.355 120.050 120.400 0.009 0.000 2.172 331 K HA 0.107 4.429 4.320 0.003 0.000 0.203 331 K C 2.141 178.720 176.600 -0.035 0.000 1.040 331 K CA 0.441 56.742 56.287 0.023 0.000 0.974 331 K CB 0.037 32.518 32.500 -0.032 0.000 0.857 331 K HN 0.329 nan 8.250 nan 0.000 0.464 332 L N 1.060 122.279 121.223 -0.007 0.000 2.083 332 L HA -0.146 4.196 4.340 0.003 0.000 0.209 332 L C 2.543 179.464 176.870 0.086 0.000 1.083 332 L CA 1.613 56.483 54.840 0.049 0.000 0.752 332 L CB -0.209 41.981 42.059 0.218 0.000 0.899 332 L HN 0.405 nan 8.230 nan 0.000 0.433 333 E N 0.021 120.273 120.200 0.086 0.000 2.206 333 E HA -0.014 4.338 4.350 0.003 0.000 0.195 333 E C 2.107 178.748 176.600 0.068 0.000 0.935 333 E CA 0.109 56.582 56.400 0.122 0.000 0.875 333 E CB 0.260 30.091 29.700 0.219 0.000 0.841 333 E HN 0.400 nan 8.360 nan 0.000 0.477 334 L N -0.306 120.944 121.223 0.045 0.000 2.567 334 L HA 0.341 4.683 4.340 0.003 0.000 0.225 334 L C 1.336 178.138 176.870 -0.114 0.000 1.119 334 L CA 0.402 55.251 54.840 0.014 0.000 0.871 334 L CB 0.215 42.362 42.059 0.148 0.000 1.036 334 L HN 0.364 nan 8.230 nan 0.000 0.459 335 G N -0.140 108.624 108.800 -0.060 0.000 2.179 335 G HA2 -0.324 3.638 3.960 0.003 0.000 0.257 335 G HA3 -0.324 3.638 3.960 0.003 0.000 0.257 335 G C -0.046 174.797 174.900 -0.095 0.000 1.010 335 G CA 0.034 45.080 45.100 -0.090 0.000 0.736 335 G HN 0.330 nan 8.290 nan 0.000 0.513 336 Y N 0.208 120.530 120.300 0.036 0.000 2.326 336 Y HA 0.565 5.117 4.550 0.003 0.000 0.324 336 Y C 1.209 177.144 175.900 0.059 0.000 1.291 336 Y CA 0.147 58.299 58.100 0.087 0.000 1.348 336 Y CB 1.299 39.901 38.460 0.236 0.000 1.294 336 Y HN 0.191 nan 8.280 nan 0.000 0.525 337 S N 1.140 116.976 115.700 0.227 0.000 2.531 337 S HA 0.401 4.873 4.470 0.003 0.000 0.279 337 S C -1.019 173.662 174.600 0.134 0.000 1.305 337 S CA -0.541 57.718 58.200 0.098 0.000 1.058 337 S CB -0.156 63.045 63.200 0.002 0.000 0.899 337 S HN 0.419 nan 8.310 nan 0.000 0.493 338 V N 6.259 126.268 119.914 0.159 0.000 2.443 338 V HA 0.432 4.553 4.120 0.003 0.000 0.293 338 V C -0.645 175.610 176.094 0.270 0.000 1.021 338 V CA -0.698 61.758 62.300 0.259 0.000 0.848 338 V CB 1.742 33.828 31.823 0.438 0.000 0.998 338 V HN 0.765 nan 8.190 nan 0.000 0.424 339 V N 6.321 126.364 119.914 0.216 0.000 2.384 339 V HA 0.461 4.583 4.120 0.003 0.000 0.287 339 V C 0.124 176.415 176.094 0.328 0.000 1.020 339 V CA -0.525 61.955 62.300 0.300 0.000 0.850 339 V CB 1.869 33.917 31.823 0.374 0.000 0.987 339 V HN 0.708 nan 8.190 nan 0.000 0.436 340 I N 4.373 125.106 120.570 0.272 0.000 2.494 340 I HA 0.126 4.298 4.170 0.003 0.000 0.289 340 I C 1.688 178.037 176.117 0.386 0.000 1.106 340 I CA 0.523 61.913 61.300 0.150 0.000 1.369 340 I CB 0.817 38.750 38.000 -0.113 0.000 1.410 340 I HN 0.784 nan 8.210 nan 0.000 0.523 341 G N 5.677 114.698 108.800 0.369 0.000 2.448 341 G HA2 -0.011 3.951 3.960 0.003 0.000 0.218 341 G HA3 -0.011 3.951 3.960 0.003 0.000 0.218 341 G C 0.474 175.459 174.900 0.142 0.000 1.135 341 G CA 0.299 45.629 45.100 0.383 0.000 0.784 341 G HN 0.659 nan 8.290 nan 0.000 0.543 342 E N -1.224 118.904 120.200 -0.120 0.000 2.354 342 E HA 0.488 4.840 4.350 0.003 0.000 0.283 342 E C -1.736 174.709 176.600 -0.259 0.000 0.938 342 E CA -0.812 55.457 56.400 -0.218 0.000 0.777 342 E CB 2.492 31.764 29.700 -0.715 0.000 1.222 342 E HN 0.174 nan 8.360 nan 0.000 0.423 343 F N -0.184 119.482 119.950 -0.473 0.000 2.708 343 F HA 0.835 5.364 4.527 0.003 0.000 0.309 343 F C -0.552 174.984 175.800 -0.440 0.000 1.120 343 F CA -0.476 57.186 58.000 -0.564 0.000 0.978 343 F CB 1.218 40.068 39.000 -0.250 0.000 1.283 343 F HN 0.594 nan 8.300 nan 0.000 0.439 344 G N -0.150 108.527 108.800 -0.204 0.000 2.320 344 G HA2 0.754 4.716 3.960 0.003 0.000 0.296 344 G HA3 0.754 4.716 3.960 0.003 0.000 0.296 344 G C -1.034 173.997 174.900 0.219 0.000 1.306 344 G CA 0.038 44.925 45.100 -0.355 0.000 0.836 344 G HN 2.313 nan 8.290 nan 0.000 0.517 345 G N -1.421 107.526 108.800 0.244 0.000 2.316 345 G HA2 0.462 4.424 3.960 0.003 0.000 0.296 345 G HA3 0.462 4.424 3.960 0.003 0.000 0.296 345 G C -0.071 174.957 174.900 0.214 0.000 1.399 345 G CA -0.130 45.089 45.100 0.198 0.000 0.833 345 G HN 0.686 nan 8.290 nan 0.000 0.565 346 K N -0.790 119.671 120.400 0.102 0.000 2.525 346 K HA 0.085 4.407 4.320 0.003 0.000 0.192 346 K C 0.507 177.116 176.600 0.014 0.000 1.029 346 K CA 0.050 56.361 56.287 0.039 0.000 1.029 346 K CB -0.141 32.339 32.500 -0.032 0.000 0.814 346 K HN 0.523 nan 8.250 nan 0.000 0.503 347 Y N 1.074 121.333 120.300 -0.069 0.000 3.001 347 Y HA -0.343 4.208 4.550 0.003 0.000 0.207 347 Y C 0.940 176.570 175.900 -0.451 0.000 1.231 347 Y CA 0.839 58.855 58.100 -0.141 0.000 1.024 347 Y CB -1.694 36.730 38.460 -0.061 0.000 1.267 347 Y HN 0.450 nan 8.280 nan 0.000 0.501 348 G N -0.204 108.342 108.800 -0.423 0.000 2.212 348 G HA2 -0.347 3.614 3.960 0.003 0.000 0.266 348 G HA3 -0.347 3.614 3.960 0.003 0.000 0.266 348 G C 0.028 174.595 174.900 -0.555 0.000 0.978 348 G CA 0.292 45.093 45.100 -0.498 0.000 0.632 348 G HN 0.750 nan 8.290 nan 0.000 0.537 349 H N 0.501 119.369 119.070 -0.336 0.000 2.914 349 H HA 0.442 5.000 4.556 0.003 0.000 0.264 349 H C 1.505 176.696 175.328 -0.228 0.000 1.433 349 H CA 0.439 56.228 56.048 -0.433 0.000 1.342 349 H CB 0.154 29.264 29.762 -1.088 0.000 1.582 349 H HN 1.245 nan 8.280 nan 0.000 0.525 350 G N 2.268 111.030 108.800 -0.063 0.000 2.143 350 G HA2 -0.217 3.745 3.960 0.003 0.000 0.249 350 G HA3 -0.217 3.745 3.960 0.003 0.000 0.249 350 G C 0.578 175.449 174.900 -0.048 0.000 0.981 350 G CA 0.112 45.197 45.100 -0.026 0.000 0.665 350 G HN 0.938 nan 8.290 nan 0.000 0.528 351 G N -1.221 107.525 108.800 -0.089 0.000 3.243 351 G HA2 0.547 4.509 3.960 0.003 0.000 0.248 351 G HA3 0.547 4.509 3.960 0.003 0.000 0.248 351 G C -1.241 173.589 174.900 -0.117 0.000 1.267 351 G CA 0.235 45.279 45.100 -0.092 0.000 0.906 351 G HN 0.250 nan 8.290 nan 0.000 0.592 352 D N 0.360 120.681 120.400 -0.130 0.000 2.371 352 D HA 0.242 4.884 4.640 0.003 0.000 0.256 352 D C -1.292 174.914 176.300 -0.157 0.000 1.193 352 D CA -1.680 52.232 54.000 -0.147 0.000 0.881 352 D CB 1.821 42.514 40.800 -0.180 0.000 1.143 352 D HN -0.108 nan 8.370 nan 0.000 0.473 353 P HA -0.032 nan 4.420 nan 0.000 0.225 353 P C 0.993 178.213 177.300 -0.134 0.000 1.148 353 P CA 0.689 63.692 63.100 -0.161 0.000 0.779 353 P CB 0.222 31.844 31.700 -0.130 0.000 0.780 354 R N -0.447 119.989 120.500 -0.108 0.000 2.285 354 R HA -0.116 4.226 4.340 0.003 0.000 0.213 354 R C 1.714 178.039 176.300 0.041 0.000 1.068 354 R CA 1.008 57.099 56.100 -0.014 0.000 1.004 354 R CB -0.695 29.505 30.300 -0.167 0.000 0.873 354 R HN 0.193 nan 8.270 nan 0.000 0.467 355 D N 0.013 120.373 120.400 -0.067 0.000 2.263 355 D HA -0.102 4.540 4.640 0.003 0.000 0.208 355 D C 1.515 177.849 176.300 0.055 0.000 0.971 355 D CA 0.631 54.650 54.000 0.030 0.000 0.867 355 D CB 0.307 41.091 40.800 -0.027 0.000 0.929 355 D HN -0.060 nan 8.370 nan 0.000 0.492 356 V N 0.071 119.853 119.914 -0.220 0.000 2.323 356 V HA -0.167 3.955 4.120 0.003 0.000 0.244 356 V C 2.403 178.415 176.094 -0.137 0.000 1.041 356 V CA 1.181 63.134 62.300 -0.579 0.000 1.025 356 V CB -0.308 31.075 31.823 -0.734 0.000 0.656 356 V HN 0.246 nan 8.190 nan 0.000 0.451 357 I N -1.141 119.431 120.570 0.004 0.000 2.226 357 I HA -0.280 3.892 4.170 0.003 0.000 0.245 357 I C 2.233 178.442 176.117 0.154 0.000 1.100 357 I CA 2.070 63.413 61.300 0.072 0.000 1.374 357 I CB -0.368 37.689 38.000 0.095 0.000 1.057 357 I HN 0.499 nan 8.210 nan 0.000 0.413 358 W N 1.579 122.974 121.300 0.158 0.000 2.355 358 W HA -0.224 4.438 4.660 0.003 0.000 0.309 358 W C 2.560 179.240 176.519 0.268 0.000 1.206 358 W CA 1.538 59.031 57.345 0.248 0.000 1.284 358 W CB -0.289 29.300 29.460 0.214 0.000 1.145 358 W HN 0.084 nan 8.180 nan 0.000 0.502 359 Q N -0.205 119.779 119.800 0.306 0.000 2.119 359 Q HA -0.199 4.143 4.340 0.003 0.000 0.201 359 Q C 1.850 177.881 176.000 0.051 0.000 0.972 359 Q CA 1.521 57.395 55.803 0.118 0.000 0.847 359 Q CB -0.546 28.492 28.738 0.500 0.000 0.903 359 Q HN 0.330 nan 8.270 nan 0.000 0.433 360 N N 1.030 119.812 118.700 0.136 0.000 2.120 360 N HA -0.146 4.596 4.740 0.003 0.000 0.188 360 N C 1.545 177.068 175.510 0.021 0.000 1.024 360 N CA 1.147 54.250 53.050 0.088 0.000 0.852 360 N CB -0.135 38.408 38.487 0.095 0.000 1.003 360 N HN 0.035 nan 8.380 nan 0.000 0.424 361 K N 0.652 121.061 120.400 0.015 0.000 2.057 361 K HA -0.014 4.308 4.320 0.003 0.000 0.207 361 K C 1.771 178.439 176.600 0.113 0.000 1.049 361 K CA 0.624 56.957 56.287 0.076 0.000 0.931 361 K CB -0.534 32.008 32.500 0.070 0.000 0.714 361 K HN 0.097 nan 8.250 nan 0.000 0.440 362 L N -0.087 121.028 121.223 -0.180 0.000 2.056 362 L HA -0.073 4.269 4.340 0.003 0.000 0.207 362 L C 1.879 178.555 176.870 -0.325 0.000 1.078 362 L CA 1.445 55.889 54.840 -0.660 0.000 0.749 362 L CB -0.451 40.883 42.059 -1.207 0.000 0.901 362 L HN 0.028 nan 8.230 nan 0.000 0.433 363 V N -0.067 119.722 119.914 -0.208 0.000 2.358 363 V HA -0.265 3.857 4.120 0.003 0.000 0.246 363 V C 2.279 178.341 176.094 -0.052 0.000 1.047 363 V CA 1.861 64.074 62.300 -0.145 0.000 1.035 363 V CB -0.805 30.952 31.823 -0.110 0.000 0.658 363 V HN 0.436 nan 8.190 nan 0.000 0.452 364 D N -1.116 119.291 120.400 0.011 0.000 2.104 364 D HA -0.243 4.399 4.640 0.003 0.000 0.194 364 D C 1.708 178.084 176.300 0.125 0.000 0.994 364 D CA 1.576 55.611 54.000 0.059 0.000 0.830 364 D CB -0.324 40.530 40.800 0.090 0.000 0.959 364 D HN 0.669 nan 8.370 nan 0.000 0.452 365 W N 0.807 122.100 121.300 -0.012 0.000 2.388 365 W HA -0.065 4.597 4.660 0.003 0.000 0.294 365 W C 2.271 178.817 176.519 0.045 0.000 1.212 365 W CA 1.091 58.469 57.345 0.054 0.000 1.271 365 W CB -0.177 29.377 29.460 0.157 0.000 1.126 365 W HN -0.122 nan 8.180 nan 0.000 0.535 366 M N -0.283 119.373 119.600 0.093 0.000 2.175 366 M HA -0.173 4.308 4.480 0.003 0.000 0.264 366 M C 1.963 178.258 176.300 -0.009 0.000 1.063 366 M CA 1.623 56.927 55.300 0.007 0.000 1.119 366 M CB -0.546 32.011 32.600 -0.071 0.000 1.377 366 M HN -0.008 nan 8.290 nan 0.000 0.415 367 I N 0.029 120.578 120.570 -0.034 0.000 2.202 367 I HA -0.259 3.913 4.170 0.003 0.000 0.242 367 I C 2.176 178.260 176.117 -0.054 0.000 1.091 367 I CA 1.412 62.688 61.300 -0.040 0.000 1.368 367 I CB -0.398 37.576 38.000 -0.043 0.000 1.058 367 I HN 0.306 nan 8.210 nan 0.000 0.410 368 E N 0.765 120.928 120.200 -0.062 0.000 2.085 368 E HA -0.186 4.166 4.350 0.003 0.000 0.194 368 E C 1.246 177.765 176.600 -0.135 0.000 0.994 368 E CA 1.065 57.419 56.400 -0.077 0.000 0.801 368 E CB -0.109 29.562 29.700 -0.049 0.000 0.743 368 E HN 0.488 nan 8.360 nan 0.000 0.453 369 N N 0.327 118.890 118.700 -0.228 0.000 2.270 369 N HA 0.035 4.777 4.740 0.003 0.000 0.198 369 N C -0.569 174.746 175.510 -0.325 0.000 1.117 369 N CA 0.161 53.045 53.050 -0.277 0.000 0.845 369 N CB 0.674 38.910 38.487 -0.418 0.000 0.980 369 N HN 0.062 nan 8.380 nan 0.000 0.486 370 K N 0.284 120.566 120.400 -0.196 0.000 3.117 370 K HA -0.169 4.153 4.320 0.003 0.000 0.269 370 K C -1.015 175.449 176.600 -0.227 0.000 1.098 370 K CA 0.474 56.656 56.287 -0.176 0.000 0.785 370 K CB -2.055 30.339 32.500 -0.177 0.000 1.242 370 K HN 0.133 nan 8.250 nan 0.000 0.491 371 F N 0.271 120.165 119.950 -0.094 0.000 2.451 371 F HA 0.075 4.604 4.527 0.003 0.000 0.356 371 F C 1.599 177.444 175.800 0.075 0.000 1.178 371 F CA -0.624 57.368 58.000 -0.013 0.000 1.210 371 F CB 0.419 39.393 39.000 -0.043 0.000 1.504 371 F HN 0.128 nan 8.300 nan 0.000 0.598 372 C N -0.026 119.415 119.300 0.236 0.000 2.673 372 C HA 0.120 4.582 4.460 0.003 0.000 0.264 372 C C 0.346 175.621 174.990 0.475 0.000 1.304 372 C CA -0.136 59.086 59.018 0.341 0.000 1.727 372 C CB -0.863 27.029 27.740 0.254 0.000 1.932 372 C HN 0.518 nan 8.230 nan 0.000 0.563 373 D N 1.219 121.832 120.400 0.355 0.000 2.217 373 D HA 0.622 5.264 4.640 0.003 0.000 0.243 373 D C -0.454 176.047 176.300 0.335 0.000 1.054 373 D CA 0.154 54.291 54.000 0.228 0.000 0.838 373 D CB 1.307 42.191 40.800 0.140 0.000 1.162 373 D HN 0.432 nan 8.370 nan 0.000 0.472 374 F N -0.902 119.102 119.950 0.089 0.000 2.807 374 F HA 0.658 5.187 4.527 0.003 0.000 0.316 374 F C -2.111 173.657 175.800 -0.053 0.000 1.162 374 F CA -1.418 56.683 58.000 0.167 0.000 0.910 374 F CB 1.104 40.281 39.000 0.295 0.000 1.314 374 F HN 0.036 nan 8.300 nan 0.000 0.454 375 F N 2.124 122.462 119.950 0.646 0.000 2.612 375 F HA 0.376 4.906 4.527 0.004 0.000 0.332 375 F C -0.840 175.273 175.800 0.522 0.000 1.167 375 F CA -0.870 57.406 58.000 0.459 0.000 0.970 375 F CB 1.303 40.466 39.000 0.272 0.000 1.234 375 F HN 0.640 nan 8.300 nan 0.000 0.453 376 Y N 3.979 124.552 120.300 0.454 0.000 2.411 376 Y HA 0.096 4.648 4.550 0.003 0.000 0.333 376 Y C -0.342 175.634 175.900 0.126 0.000 1.186 376 Y CA -0.432 57.662 58.100 -0.009 0.000 1.381 376 Y CB 0.778 39.188 38.460 -0.084 0.000 1.273 376 Y HN 0.627 nan 8.280 nan 0.000 0.546 377 W N 6.505 127.437 121.300 -0.612 0.000 2.551 377 W HA 0.447 5.108 4.660 0.003 0.000 0.330 377 W C -0.742 175.651 176.519 -0.211 0.000 1.063 377 W CA -0.539 56.711 57.345 -0.159 0.000 1.222 377 W CB 1.913 31.362 29.460 -0.018 0.000 1.349 377 W HN 0.750 nan 8.180 nan 0.000 0.536 378 S N 3.978 119.518 115.700 -0.266 0.000 2.718 378 S HA 0.235 4.707 4.470 0.003 0.000 0.292 378 S C 0.882 175.482 174.600 0.001 0.000 1.125 378 S CA -0.697 57.371 58.200 -0.219 0.000 1.013 378 S CB 1.115 63.820 63.200 -0.825 0.000 1.192 378 S HN 0.790 nan 8.310 nan 0.000 0.535 379 W N 1.756 122.897 121.300 -0.265 0.000 2.333 379 W HA -0.120 4.542 4.660 0.003 0.000 0.316 379 W C -0.283 175.989 176.519 -0.411 0.000 1.215 379 W CA 1.198 58.339 57.345 -0.339 0.000 1.278 379 W CB -0.742 28.444 29.460 -0.458 0.000 1.154 379 W HN 0.610 nan 8.180 nan 0.000 0.486 380 N N 1.743 120.158 118.700 -0.476 0.000 2.225 380 N HA -0.113 4.629 4.740 0.003 0.000 0.257 380 N C -1.497 173.573 175.510 -0.733 0.000 1.252 380 N CA 0.392 52.969 53.050 -0.787 0.000 0.833 380 N CB 0.202 38.194 38.487 -0.825 0.000 1.068 380 N HN 0.123 nan 8.380 nan 0.000 0.468 381 P HA -0.045 nan 4.420 nan 0.000 0.222 381 P C -0.203 176.976 177.300 -0.201 0.000 1.157 381 P CA 0.759 63.499 63.100 -0.600 0.000 0.816 381 P CB 0.143 31.327 31.700 -0.861 0.000 0.813 382 D N 0.575 120.921 120.400 -0.090 0.000 2.977 382 D HA 0.019 4.661 4.640 0.003 0.000 0.241 382 D C -0.240 176.347 176.300 0.478 0.000 1.206 382 D CA -0.182 53.987 54.000 0.281 0.000 0.902 382 D CB -0.781 40.341 40.800 0.536 0.000 1.131 382 D HN -0.056 nan 8.370 nan 0.000 0.447 383 S N -0.773 115.160 115.700 0.390 0.000 2.498 383 S HA 0.511 4.983 4.470 0.003 0.000 0.324 383 S C 1.518 176.272 174.600 0.256 0.000 1.071 383 S CA -0.351 58.117 58.200 0.447 0.000 1.113 383 S CB 1.109 64.647 63.200 0.563 0.000 0.976 383 S HN 0.242 nan 8.310 nan 0.000 0.462 384 G N 3.426 112.344 108.800 0.197 0.000 2.503 384 G HA2 -0.234 3.728 3.960 0.003 0.000 0.221 384 G HA3 -0.234 3.728 3.960 0.003 0.000 0.221 384 G C 0.837 175.777 174.900 0.066 0.000 1.131 384 G CA 1.350 46.520 45.100 0.117 0.000 0.756 384 G HN 0.856 nan 8.290 nan 0.000 0.572 385 D N -1.016 119.404 120.400 0.034 0.000 2.395 385 D HA 0.050 4.692 4.640 0.003 0.000 0.213 385 D C 1.662 177.950 176.300 -0.018 0.000 1.110 385 D CA 1.064 55.049 54.000 -0.025 0.000 0.835 385 D CB -0.253 40.484 40.800 -0.106 0.000 0.965 385 D HN 0.416 nan 8.370 nan 0.000 0.505 386 T N -4.768 109.829 114.554 0.072 0.000 3.046 386 T HA 0.448 4.800 4.350 0.003 0.000 0.270 386 T C 1.180 175.975 174.700 0.158 0.000 0.920 386 T CA 0.291 62.458 62.100 0.111 0.000 0.874 386 T CB 0.710 69.707 68.868 0.215 0.000 1.214 386 T HN 0.405 nan 8.240 nan 0.000 0.536 387 G N 0.366 109.260 108.800 0.157 0.000 2.697 387 G HA2 0.317 4.279 3.960 0.003 0.000 0.240 387 G HA3 0.317 4.279 3.960 0.003 0.000 0.240 387 G C 0.048 175.043 174.900 0.157 0.000 1.346 387 G CA -0.308 44.886 45.100 0.155 0.000 0.887 387 G HN 1.431 nan 8.290 nan 0.000 0.569 388 G N -2.652 106.227 108.800 0.132 0.000 2.870 388 G HA2 0.671 4.633 3.960 0.003 0.000 0.299 388 G HA3 0.671 4.633 3.960 0.003 0.000 0.299 388 G C 0.878 175.841 174.900 0.105 0.000 1.324 388 G CA 0.048 45.184 45.100 0.061 0.000 0.808 388 G HN 0.955 nan 8.290 nan 0.000 0.535 389 I N -0.173 120.369 120.570 -0.046 0.000 2.286 389 I HA 0.088 4.260 4.170 0.003 0.000 0.245 389 I C 0.897 176.818 176.117 -0.326 0.000 1.104 389 I CA 0.635 61.889 61.300 -0.076 0.000 1.397 389 I CB -0.123 37.879 38.000 0.003 0.000 1.072 389 I HN 0.037 nan 8.210 nan 0.000 0.417 390 L N 1.359 122.150 121.223 -0.720 0.000 2.417 390 L HA 0.095 4.437 4.340 0.003 0.000 0.268 390 L C 0.297 176.746 176.870 -0.701 0.000 1.158 390 L CA -0.083 54.229 54.840 -0.880 0.000 0.819 390 L CB 0.511 41.825 42.059 -1.243 0.000 1.112 390 L HN 0.228 nan 8.230 nan 0.000 0.458 391 Q N 1.043 120.367 119.800 -0.793 0.000 2.185 391 Q HA 0.146 4.488 4.340 0.003 0.000 0.225 391 Q C -0.010 175.680 176.000 -0.517 0.000 0.983 391 Q CA -1.006 54.343 55.803 -0.756 0.000 0.950 391 Q CB 0.745 28.730 28.738 -1.254 0.000 1.176 391 Q HN 0.433 nan 8.270 nan 0.000 0.510 392 D N 1.318 121.541 120.400 -0.295 0.000 2.280 392 D HA -0.170 4.471 4.640 0.003 0.000 0.206 392 D C 0.998 177.239 176.300 -0.099 0.000 0.988 392 D CA 1.519 55.415 54.000 -0.174 0.000 0.886 392 D CB -0.195 40.595 40.800 -0.017 0.000 0.914 392 D HN 0.627 nan 8.370 nan 0.000 0.473 393 D N -1.702 118.611 120.400 -0.147 0.000 2.349 393 D HA -0.147 4.495 4.640 0.003 0.000 0.224 393 D C 0.391 176.731 176.300 0.067 0.000 1.029 393 D CA -0.219 53.768 54.000 -0.021 0.000 0.879 393 D CB -0.794 39.954 40.800 -0.088 0.000 0.906 393 D HN 0.254 nan 8.370 nan 0.000 0.528 394 W N -0.404 120.752 121.300 -0.239 0.000 4.310 394 W HA -0.296 4.365 4.660 0.003 0.000 0.320 394 W C 0.724 177.057 176.519 -0.311 0.000 1.168 394 W CA 1.153 58.310 57.345 -0.312 0.000 0.757 394 W CB -2.232 27.061 29.460 -0.278 0.000 2.221 394 W HN 0.152 nan 8.180 nan 0.000 1.517 395 T N -4.538 109.928 114.554 -0.147 0.000 3.250 395 T HA 0.090 4.441 4.350 0.003 0.000 0.265 395 T C 0.695 175.255 174.700 -0.233 0.000 0.973 395 T CA 0.733 62.746 62.100 -0.144 0.000 1.040 395 T CB 0.404 69.219 68.868 -0.088 0.000 1.167 395 T HN -0.143 nan 8.240 nan 0.000 0.471 396 T N 3.825 118.195 114.554 -0.307 0.000 2.882 396 T HA 0.667 5.019 4.350 0.003 0.000 0.287 396 T C 0.099 174.498 174.700 -0.502 0.000 0.992 396 T CA -0.617 61.267 62.100 -0.359 0.000 1.076 396 T CB 0.784 69.421 68.868 -0.385 0.000 0.961 396 T HN 0.373 nan 8.240 nan 0.000 0.490 397 I N -1.602 118.710 120.570 -0.432 0.000 2.664 397 I HA 0.586 4.758 4.170 0.003 0.000 0.308 397 I C -0.803 175.069 176.117 -0.408 0.000 0.984 397 I CA -1.278 59.763 61.300 -0.432 0.000 1.213 397 I CB 0.964 38.776 38.000 -0.314 0.000 1.379 397 I HN 0.620 nan 8.210 nan 0.000 0.501 398 W N 3.944 125.127 121.300 -0.196 0.000 2.481 398 W HA 0.285 4.947 4.660 0.003 0.000 0.320 398 W C 1.228 177.710 176.519 -0.063 0.000 1.209 398 W CA -0.262 56.980 57.345 -0.172 0.000 1.400 398 W CB 0.715 30.085 29.460 -0.149 0.000 1.361 398 W HN 0.629 nan 8.180 nan 0.000 0.456 399 E N 1.786 122.102 120.200 0.193 0.000 2.085 399 E HA -0.255 4.096 4.350 0.003 0.000 0.194 399 E C 1.704 178.413 176.600 0.182 0.000 0.994 399 E CA 1.894 58.392 56.400 0.163 0.000 0.801 399 E CB -0.054 29.710 29.700 0.107 0.000 0.743 399 E HN 0.638 nan 8.360 nan 0.000 0.453 400 D N 1.058 121.586 120.400 0.212 0.000 2.149 400 D HA -0.184 4.458 4.640 0.003 0.000 0.201 400 D C 1.871 178.028 176.300 -0.237 0.000 0.972 400 D CA 1.060 55.133 54.000 0.121 0.000 0.835 400 D CB -0.459 40.529 40.800 0.313 0.000 0.966 400 D HN 0.090 nan 8.370 nan 0.000 0.476 401 K N -0.476 119.771 120.400 -0.254 0.000 2.009 401 K HA -0.255 4.067 4.320 0.003 0.000 0.210 401 K C 2.359 178.736 176.600 -0.372 0.000 1.049 401 K CA 1.160 57.065 56.287 -0.635 0.000 0.929 401 K CB -0.493 31.940 32.500 -0.112 0.000 0.714 401 K HN 0.179 nan 8.250 nan 0.000 0.440 402 Y N 1.541 121.711 120.300 -0.216 0.000 2.200 402 Y HA -0.174 4.377 4.550 0.003 0.000 0.290 402 Y C 1.778 177.577 175.900 -0.168 0.000 1.137 402 Y CA 1.992 59.990 58.100 -0.170 0.000 1.163 402 Y CB -0.394 38.027 38.460 -0.065 0.000 0.988 402 Y HN 0.220 nan 8.280 nan 0.000 0.518 403 N N 0.531 119.124 118.700 -0.178 0.000 2.223 403 N HA -0.208 4.534 4.740 0.003 0.000 0.185 403 N C 1.582 176.911 175.510 -0.301 0.000 1.016 403 N CA 1.408 54.305 53.050 -0.255 0.000 0.863 403 N CB -0.472 37.977 38.487 -0.063 0.000 0.983 403 N HN 0.510 nan 8.380 nan 0.000 0.429 404 N N -0.027 118.502 118.700 -0.285 0.000 2.142 404 N HA -0.090 4.652 4.740 0.003 0.000 0.186 404 N C 1.502 176.854 175.510 -0.262 0.000 1.023 404 N CA 0.645 53.564 53.050 -0.219 0.000 0.852 404 N CB -0.257 38.111 38.487 -0.199 0.000 0.998 404 N HN 0.150 nan 8.380 nan 0.000 0.424 405 L N 1.282 122.291 121.223 -0.356 0.000 2.056 405 L HA 0.004 4.346 4.340 0.003 0.000 0.207 405 L C 2.149 178.761 176.870 -0.431 0.000 1.078 405 L CA 1.650 56.277 54.840 -0.355 0.000 0.749 405 L CB -0.784 41.053 42.059 -0.369 0.000 0.901 405 L HN 0.173 nan 8.230 nan 0.000 0.433 406 K N -0.408 119.610 120.400 -0.635 0.000 2.160 406 K HA -0.229 4.093 4.320 0.003 0.000 0.206 406 K C 2.101 178.454 176.600 -0.412 0.000 1.047 406 K CA 1.474 57.374 56.287 -0.644 0.000 0.930 406 K CB -0.076 31.935 32.500 -0.815 0.000 0.720 406 K HN 0.372 nan 8.250 nan 0.000 0.450 407 R N 0.061 120.367 120.500 -0.324 0.000 2.159 407 R HA -0.142 4.200 4.340 0.003 0.000 0.237 407 R C 2.108 178.259 176.300 -0.249 0.000 1.131 407 R CA 0.896 56.856 56.100 -0.234 0.000 0.982 407 R CB -0.271 29.928 30.300 -0.169 0.000 0.868 407 R HN 0.150 nan 8.270 nan 0.000 0.453 408 L N 0.188 121.223 121.223 -0.314 0.000 2.313 408 L HA 0.039 4.381 4.340 0.003 0.000 0.214 408 L C 1.948 178.478 176.870 -0.567 0.000 1.119 408 L CA 1.456 56.100 54.840 -0.327 0.000 0.809 408 L CB -0.105 41.725 42.059 -0.381 0.000 0.933 408 L HN 0.146 nan 8.230 nan 0.000 0.449 409 M N -1.708 117.489 119.600 -0.672 0.000 2.388 409 M HA 0.032 4.514 4.480 0.003 0.000 0.265 409 M C -0.317 175.737 176.300 -0.410 0.000 1.088 409 M CA 0.514 55.218 55.300 -0.992 0.000 1.134 409 M CB 0.158 32.324 32.600 -0.723 0.000 1.384 409 M HN 0.161 nan 8.290 nan 0.000 0.447 410 D N 0.000 120.235 120.400 -0.275 0.000 6.856 410 D HA 0.000 4.642 4.640 0.003 0.000 0.175 410 D CA 0.000 53.916 54.000 -0.140 0.000 0.868 410 D CB 0.000 40.764 40.800 -0.060 0.000 0.688 410 D HN 0.000 nan 8.370 nan 0.000 0.683