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 1ob0_1_A DATA FIRST_RESID 3 DATA SEQUENCE LNGTLMQYFE WYMPNDGQHW KRLQNDSAYL AEHGITAVWI PPAYKGTSQA DATA SEQUENCE DVGYGAYDLY DLGEFHQKGT VRTKYGTKGE LQSAIKSLHS RDINVYGDVV DATA SEQUENCE INHKGGADAT EDVTAVEVDP ADRNRVISGE VLIKAWTHFH FPGRGSTYSD DATA SEQUENCE FKWHWYHFDG TDWDESRKLN RIYKFQGKAW DWEVSNEFGN YDYLMYADID DATA SEQUENCE YDHPDVVAEI KRWGTWYANE LQLDGFRLDA VKHIKFSFLR DWVNHVREKT DATA SEQUENCE GKEMFTVAEY WSYDLGALEN YLNKTNFNHS VFDVPLHYQF HAASTQGGGY DATA SEQUENCE DMRKLLNGTV VSKHPLKSVT FVDNHDTQPG QSLESTVQTW FKPLAYAFIL DATA SEQUENCE TRESGYPQVF YGDMYGTKGD SQREIPALKH KIEPILKARK QYAYGAQHDY DATA SEQUENCE FDHHDIVGWT REGDSSVANS GLAALITDGP GGAKRMYVGR QNAGETWHDI DATA SEQUENCE TGNRSEPVVI NSEGWGEFHV NGGSVSIYVQ R 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.962 176.870 0.153 0.000 1.165 3 L CA 0.000 54.937 54.840 0.162 0.000 0.813 3 L CB 0.000 42.091 42.059 0.053 0.000 0.961 4 N N 2.467 121.275 118.700 0.179 0.000 2.492 4 N HA 0.420 5.160 4.740 0.001 0.000 0.262 4 N C 0.135 175.659 175.510 0.023 0.000 1.202 4 N CA 0.716 53.778 53.050 0.020 0.000 0.926 4 N CB 1.357 39.782 38.487 -0.102 0.000 1.078 4 N HN 0.846 nan 8.380 nan 0.000 0.454 5 G N 0.521 109.311 108.800 -0.017 0.000 2.395 5 G HA2 0.460 4.420 3.960 0.001 0.000 0.283 5 G HA3 0.460 4.420 3.960 0.001 0.000 0.283 5 G C -0.599 174.424 174.900 0.206 0.000 1.178 5 G CA -0.217 44.895 45.100 0.020 0.000 0.837 5 G HN 0.391 nan 8.290 nan 0.000 0.518 6 T N 1.930 116.647 114.554 0.272 0.000 2.991 6 T HA 0.364 4.714 4.350 0.001 0.000 0.303 6 T C -0.856 173.982 174.700 0.230 0.000 1.015 6 T CA -0.453 61.810 62.100 0.271 0.000 1.007 6 T CB 1.718 70.684 68.868 0.165 0.000 1.034 6 T HN 0.422 nan 8.240 nan 0.000 0.446 7 L N 3.245 124.552 121.223 0.139 0.000 2.360 7 L HA 0.833 5.174 4.340 0.001 0.000 0.271 7 L C -0.590 176.391 176.870 0.185 0.000 1.057 7 L CA -0.800 54.081 54.840 0.068 0.000 0.803 7 L CB 1.350 43.309 42.059 -0.166 0.000 1.207 7 L HN 0.822 nan 8.230 nan 0.000 0.445 8 M N 3.804 123.544 119.600 0.233 0.000 2.267 8 M HA 0.351 4.831 4.480 0.001 0.000 0.289 8 M C -1.165 175.349 176.300 0.357 0.000 1.043 8 M CA -0.464 55.013 55.300 0.295 0.000 0.928 8 M CB 1.524 34.301 32.600 0.295 0.000 1.613 8 M HN 0.737 nan 8.290 nan 0.000 0.450 9 Q N 3.504 123.499 119.800 0.325 0.000 2.307 9 Q HA 0.058 4.399 4.340 0.001 0.000 0.261 9 Q C -1.624 174.425 176.000 0.081 0.000 1.051 9 Q CA 0.002 55.852 55.803 0.079 0.000 0.911 9 Q CB 0.498 29.139 28.738 -0.163 0.000 1.227 9 Q HN 0.805 nan 8.270 nan 0.000 0.418 10 Y N 7.570 127.906 120.300 0.061 0.000 2.826 10 Y HA 0.243 4.794 4.550 0.001 0.000 0.371 10 Y C -1.319 174.644 175.900 0.104 0.000 1.252 10 Y CA -0.395 57.824 58.100 0.198 0.000 1.813 10 Y CB -0.193 38.411 38.460 0.239 0.000 1.913 10 Y HN 0.573 nan 8.280 nan 0.000 0.447 11 F N -0.448 119.168 119.950 -0.555 0.000 2.890 11 F HA 0.506 5.034 4.527 0.001 0.000 0.326 11 F C -1.953 173.593 175.800 -0.423 0.000 1.143 11 F CA -1.477 56.023 58.000 -0.833 0.000 0.906 11 F CB 0.737 39.325 39.000 -0.686 0.000 1.303 11 F HN 0.043 nan 8.300 nan 0.000 0.447 12 E N 1.253 121.334 120.200 -0.198 0.000 2.416 12 E HA 0.254 4.605 4.350 0.001 0.000 0.273 12 E C -0.470 176.278 176.600 0.248 0.000 0.935 12 E CA -0.972 55.482 56.400 0.091 0.000 0.784 12 E CB 1.511 31.258 29.700 0.077 0.000 1.301 12 E HN 0.821 nan 8.360 nan 0.000 0.454 13 W N 1.027 122.410 121.300 0.139 0.000 2.358 13 W HA -0.140 4.521 4.660 0.001 0.000 0.303 13 W C -0.115 176.245 176.519 -0.264 0.000 1.208 13 W CA 1.173 58.476 57.345 -0.071 0.000 1.274 13 W CB 0.105 29.385 29.460 -0.300 0.000 1.138 13 W HN 0.676 nan 8.180 nan 0.000 0.515 14 Y N 0.019 120.469 120.300 0.249 0.000 2.537 14 Y HA 0.187 4.738 4.550 0.001 0.000 0.303 14 Y C 1.121 177.029 175.900 0.014 0.000 1.176 14 Y CA -0.136 58.035 58.100 0.120 0.000 1.273 14 Y CB -0.923 37.642 38.460 0.175 0.000 1.110 14 Y HN -0.376 nan 8.280 nan 0.000 0.518 15 M N 2.981 122.598 119.600 0.029 0.000 2.252 15 M HA 0.087 4.567 4.480 0.001 0.000 0.333 15 M C -2.020 174.237 176.300 -0.071 0.000 1.111 15 M CA -1.473 53.808 55.300 -0.031 0.000 1.140 15 M CB 0.106 32.604 32.600 -0.170 0.000 1.538 15 M HN -0.026 nan 8.290 nan 0.000 0.448 16 P HA 0.007 nan 4.420 nan 0.000 0.271 16 P C -0.958 176.256 177.300 -0.144 0.000 1.218 16 P CA -0.174 62.884 63.100 -0.070 0.000 0.780 16 P CB 0.324 32.000 31.700 -0.038 0.000 0.901 17 N N 2.009 120.616 118.700 -0.156 0.000 2.968 17 N HA 0.005 4.746 4.740 0.001 0.000 0.271 17 N C -0.011 175.403 175.510 -0.160 0.000 1.174 17 N CA -0.188 52.734 53.050 -0.214 0.000 1.096 17 N CB -0.686 37.677 38.487 -0.207 0.000 1.403 17 N HN 0.252 nan 8.380 nan 0.000 0.522 18 D N 0.546 120.858 120.400 -0.146 0.000 2.469 18 D HA 0.176 4.817 4.640 0.001 0.000 0.213 18 D C 1.145 177.384 176.300 -0.101 0.000 1.135 18 D CA 0.104 54.044 54.000 -0.100 0.000 0.834 18 D CB -0.441 40.321 40.800 -0.064 0.000 1.009 18 D HN 0.314 nan 8.370 nan 0.000 0.507 19 G N 0.844 109.554 108.800 -0.151 0.000 2.187 19 G HA2 -0.334 3.626 3.960 0.001 0.000 0.261 19 G HA3 -0.334 3.626 3.960 0.001 0.000 0.261 19 G C 0.857 175.707 174.900 -0.083 0.000 1.000 19 G CA 0.490 45.507 45.100 -0.139 0.000 0.718 19 G HN 0.370 nan 8.290 nan 0.000 0.519 20 Q N -1.122 118.644 119.800 -0.058 0.000 2.247 20 Q HA 0.160 4.501 4.340 0.001 0.000 0.211 20 Q C 1.615 177.628 176.000 0.022 0.000 0.861 20 Q CA 0.440 56.239 55.803 -0.007 0.000 0.949 20 Q CB 0.182 28.921 28.738 0.002 0.000 1.115 20 Q HN 0.744 nan 8.270 nan 0.000 0.507 21 H N -0.056 118.927 119.070 -0.146 0.000 2.352 21 H HA -0.147 4.409 4.556 0.001 0.000 0.299 21 H C 1.354 176.690 175.328 0.013 0.000 1.097 21 H CA 1.999 57.968 56.048 -0.131 0.000 1.311 21 H CB -0.071 29.531 29.762 -0.266 0.000 1.377 21 H HN 0.280 nan 8.280 nan 0.000 0.504 22 W N 0.868 122.182 121.300 0.023 0.000 2.363 22 W HA -0.110 4.550 4.660 0.001 0.000 0.296 22 W C 2.439 178.898 176.519 -0.099 0.000 1.212 22 W CA 0.407 57.705 57.345 -0.078 0.000 1.260 22 W CB 0.056 29.504 29.460 -0.020 0.000 1.131 22 W HN 0.136 nan 8.180 nan 0.000 0.530 23 K N 0.484 120.980 120.400 0.160 0.000 2.097 23 K HA -0.103 4.217 4.320 0.001 0.000 0.205 23 K C 1.987 178.604 176.600 0.028 0.000 1.050 23 K CA 1.107 57.439 56.287 0.074 0.000 0.938 23 K CB -0.289 32.245 32.500 0.055 0.000 0.718 23 K HN 0.172 nan 8.250 nan 0.000 0.442 24 R N 0.624 121.133 120.500 0.015 0.000 2.081 24 R HA -0.122 4.219 4.340 0.001 0.000 0.235 24 R C 2.361 178.669 176.300 0.012 0.000 1.131 24 R CA 1.007 57.120 56.100 0.022 0.000 0.960 24 R CB -0.480 29.859 30.300 0.064 0.000 0.856 24 R HN 0.104 nan 8.270 nan 0.000 0.436 25 L N 1.560 122.734 121.223 -0.082 0.000 2.042 25 L HA -0.223 4.117 4.340 0.001 0.000 0.210 25 L C 2.404 179.165 176.870 -0.183 0.000 1.076 25 L CA 1.829 56.488 54.840 -0.302 0.000 0.749 25 L CB -0.696 41.151 42.059 -0.352 0.000 0.893 25 L HN 0.174 nan 8.230 nan 0.000 0.432 26 Q N -0.630 119.117 119.800 -0.087 0.000 2.050 26 Q HA -0.289 4.052 4.340 0.001 0.000 0.202 26 Q C 2.053 178.031 176.000 -0.036 0.000 0.980 26 Q CA 2.054 57.819 55.803 -0.064 0.000 0.840 26 Q CB -0.248 28.471 28.738 -0.033 0.000 0.898 26 Q HN 0.656 nan 8.270 nan 0.000 0.424 27 N N 0.179 118.870 118.700 -0.016 0.000 2.381 27 N HA -0.146 4.594 4.740 0.001 0.000 0.182 27 N C 0.772 176.295 175.510 0.023 0.000 1.025 27 N CA 1.387 54.437 53.050 0.001 0.000 0.888 27 N CB -0.054 38.432 38.487 -0.002 0.000 0.965 27 N HN 0.215 nan 8.380 nan 0.000 0.438 28 D N -1.425 118.993 120.400 0.030 0.000 2.350 28 D HA 0.054 4.694 4.640 0.001 0.000 0.213 28 D C 1.679 178.056 176.300 0.129 0.000 1.031 28 D CA 0.331 54.397 54.000 0.111 0.000 0.861 28 D CB -0.002 40.909 40.800 0.185 0.000 0.926 28 D HN 0.334 nan 8.370 nan 0.000 0.520 29 S N -0.117 115.603 115.700 0.033 0.000 2.387 29 S HA -0.233 4.238 4.470 0.001 0.000 0.230 29 S C 2.190 176.827 174.600 0.060 0.000 1.035 29 S CA 1.231 59.442 58.200 0.019 0.000 1.014 29 S CB -0.431 62.753 63.200 -0.027 0.000 0.836 29 S HN 0.205 nan 8.310 nan 0.000 0.466 30 A N 0.801 123.668 122.820 0.078 0.000 1.898 30 A HA -0.003 4.318 4.320 0.001 0.000 0.216 30 A C 2.077 179.731 177.584 0.117 0.000 1.181 30 A CA 1.470 53.552 52.037 0.074 0.000 0.620 30 A CB -1.256 17.785 19.000 0.068 0.000 0.819 30 A HN 0.669 nan 8.150 nan 0.000 0.442 31 Y N 0.693 121.040 120.300 0.079 0.000 2.181 31 Y HA -0.173 4.377 4.550 0.001 0.000 0.288 31 Y C 1.927 177.959 175.900 0.220 0.000 1.146 31 Y CA 1.885 60.083 58.100 0.164 0.000 1.164 31 Y CB -0.284 38.292 38.460 0.194 0.000 0.982 31 Y HN 0.219 nan 8.280 nan 0.000 0.515 32 L N -0.290 121.048 121.223 0.192 0.000 2.017 32 L HA -0.211 4.129 4.340 0.001 0.000 0.208 32 L C 2.831 179.701 176.870 0.001 0.000 1.073 32 L CA 1.194 56.090 54.840 0.094 0.000 0.745 32 L CB -1.134 41.010 42.059 0.141 0.000 0.894 32 L HN 0.327 nan 8.230 nan 0.000 0.432 33 A N -0.175 122.642 122.820 -0.005 0.000 1.902 33 A HA -0.272 4.049 4.320 0.001 0.000 0.217 33 A C 2.285 179.812 177.584 -0.094 0.000 1.181 33 A CA 1.907 53.924 52.037 -0.034 0.000 0.623 33 A CB -0.595 18.390 19.000 -0.025 0.000 0.818 33 A HN 0.488 nan 8.150 nan 0.000 0.443 34 E N -0.794 119.310 120.200 -0.161 0.000 2.085 34 E HA -0.247 4.104 4.350 0.001 0.000 0.194 34 E C 1.157 177.485 176.600 -0.453 0.000 0.994 34 E CA 1.305 57.516 56.400 -0.314 0.000 0.801 34 E CB -0.208 29.242 29.700 -0.416 0.000 0.743 34 E HN 0.780 nan 8.360 nan 0.000 0.453 35 H N -1.433 117.500 119.070 -0.230 0.000 2.524 35 H HA 0.159 4.715 4.556 0.001 0.000 0.280 35 H C 1.034 176.297 175.328 -0.107 0.000 1.018 35 H CA 0.744 56.669 56.048 -0.205 0.000 1.165 35 H CB 0.868 30.418 29.762 -0.353 0.000 1.411 35 H HN 0.426 nan 8.280 nan 0.000 0.569 36 G N 1.298 110.085 108.800 -0.021 0.000 2.136 36 G HA2 -0.242 3.719 3.960 0.001 0.000 0.242 36 G HA3 -0.242 3.719 3.960 0.001 0.000 0.242 36 G C 0.119 175.044 174.900 0.043 0.000 0.989 36 G CA -0.226 44.882 45.100 0.014 0.000 0.682 36 G HN 0.192 nan 8.290 nan 0.000 0.522 37 I N 2.053 122.650 120.570 0.045 0.000 2.471 37 I HA 0.276 4.446 4.170 0.001 0.000 0.286 37 I C 1.758 177.905 176.117 0.050 0.000 1.079 37 I CA 1.063 62.405 61.300 0.070 0.000 1.398 37 I CB 0.741 38.793 38.000 0.088 0.000 1.403 37 I HN 0.313 nan 8.210 nan 0.000 0.530 38 T N 1.867 116.458 114.554 0.063 0.000 3.010 38 T HA 0.599 4.949 4.350 0.001 0.000 0.257 38 T C 0.379 175.079 174.700 0.001 0.000 1.020 38 T CA -0.058 62.064 62.100 0.036 0.000 0.938 38 T CB 0.482 69.378 68.868 0.046 0.000 1.049 38 T HN 0.672 nan 8.240 nan 0.000 0.522 39 A N 0.395 123.205 122.820 -0.016 0.000 2.589 39 A HA 0.705 5.026 4.320 0.001 0.000 0.296 39 A C -1.542 175.967 177.584 -0.124 0.000 1.062 39 A CA -0.681 51.244 52.037 -0.186 0.000 0.686 39 A CB 1.768 20.554 19.000 -0.358 0.000 1.282 39 A HN 0.234 nan 8.150 nan 0.000 0.404 40 V N 1.508 121.322 119.914 -0.167 0.000 2.588 40 V HA 0.583 4.704 4.120 0.001 0.000 0.304 40 V C -1.162 175.034 176.094 0.170 0.000 1.042 40 V CA -0.348 61.981 62.300 0.048 0.000 0.877 40 V CB 1.894 33.731 31.823 0.024 0.000 0.996 40 V HN 1.021 nan 8.190 nan 0.000 0.425 41 W N 8.195 129.618 121.300 0.205 0.000 2.314 41 W HA 0.734 5.394 4.660 0.001 0.000 0.310 41 W C -0.544 176.210 176.519 0.393 0.000 1.075 41 W CA -1.813 55.738 57.345 0.343 0.000 1.253 41 W CB 0.673 30.407 29.460 0.457 0.000 1.238 41 W HN 0.600 nan 8.180 nan 0.000 0.440 42 I N 6.054 126.932 120.570 0.514 0.000 2.566 42 I HA 0.642 4.813 4.170 0.001 0.000 0.303 42 I C -1.858 174.321 176.117 0.103 0.000 0.983 42 I CA -2.727 58.737 61.300 0.273 0.000 1.235 42 I CB 1.325 39.455 38.000 0.216 0.000 1.386 42 I HN 0.220 nan 8.210 nan 0.000 0.494 43 P HA 0.217 nan 4.420 nan 0.000 0.272 43 P C -2.614 174.450 177.300 -0.394 0.000 1.240 43 P CA -1.330 61.154 63.100 -1.025 0.000 0.791 43 P CB -0.667 29.830 31.700 -2.006 0.000 0.978 44 P HA -0.054 nan 4.420 nan 0.000 0.260 44 P C 0.354 177.400 177.300 -0.423 0.000 1.172 44 P CA 0.810 63.604 63.100 -0.510 0.000 0.760 44 P CB -0.171 31.143 31.700 -0.643 0.000 0.773 45 A N 3.419 125.973 122.820 -0.442 0.000 2.308 45 A HA 0.124 4.445 4.320 0.001 0.000 0.217 45 A C 0.164 177.777 177.584 0.050 0.000 1.216 45 A CA 0.293 52.357 52.037 0.045 0.000 0.864 45 A CB -0.729 18.372 19.000 0.169 0.000 0.902 45 A HN 0.590 nan 8.150 nan 0.000 0.499 46 Y N -2.188 118.261 120.300 0.248 0.000 2.488 46 Y HA 0.691 5.241 4.550 0.001 0.000 0.325 46 Y C 0.365 176.352 175.900 0.145 0.000 1.204 46 Y CA -2.178 56.041 58.100 0.198 0.000 1.229 46 Y CB 0.395 38.919 38.460 0.105 0.000 1.274 46 Y HN -0.132 nan 8.280 nan 0.000 0.493 47 K N 1.139 121.756 120.400 0.361 0.000 2.447 47 K HA 0.325 4.646 4.320 0.001 0.000 0.281 47 K C 0.157 176.925 176.600 0.281 0.000 1.031 47 K CA 0.552 57.014 56.287 0.292 0.000 1.019 47 K CB 0.033 32.767 32.500 0.389 0.000 0.918 47 K HN 0.928 nan 8.250 nan 0.000 0.476 48 G N 1.038 109.922 108.800 0.140 0.000 2.702 48 G HA2 0.107 4.067 3.960 0.001 0.000 0.254 48 G HA3 0.107 4.067 3.960 0.001 0.000 0.254 48 G C 0.571 175.490 174.900 0.032 0.000 1.380 48 G CA 0.018 45.170 45.100 0.087 0.000 1.042 48 G HN 0.672 nan 8.290 nan 0.000 0.557 49 T N -2.707 111.815 114.554 -0.053 0.000 3.007 49 T HA 0.186 4.537 4.350 0.001 0.000 0.270 49 T C 0.990 175.589 174.700 -0.168 0.000 1.107 49 T CA 1.256 63.270 62.100 -0.144 0.000 1.118 49 T CB -0.438 68.340 68.868 -0.151 0.000 0.889 49 T HN 1.355 nan 8.240 nan 0.000 0.506 50 S N -1.348 114.276 115.700 -0.128 0.000 2.636 50 S HA 0.328 4.798 4.470 0.001 0.000 0.268 50 S C 0.508 175.031 174.600 -0.130 0.000 1.159 50 S CA -0.616 57.506 58.200 -0.130 0.000 0.815 50 S CB 1.407 64.533 63.200 -0.124 0.000 1.130 50 S HN 0.075 nan 8.310 nan 0.000 0.471 51 Q N 0.136 119.856 119.800 -0.132 0.000 2.181 51 Q HA -0.069 4.272 4.340 0.001 0.000 0.205 51 Q C 1.848 177.713 176.000 -0.225 0.000 0.980 51 Q CA 1.805 57.512 55.803 -0.160 0.000 0.862 51 Q CB -0.521 28.131 28.738 -0.144 0.000 0.905 51 Q HN 0.898 nan 8.270 nan 0.000 0.429 52 A N 0.536 123.233 122.820 -0.204 0.000 2.238 52 A HA -0.028 4.292 4.320 0.001 0.000 0.208 52 A C 0.390 177.804 177.584 -0.283 0.000 1.177 52 A CA 0.011 51.901 52.037 -0.245 0.000 0.804 52 A CB -0.061 18.835 19.000 -0.173 0.000 0.823 52 A HN 0.346 nan 8.150 nan 0.000 0.482 53 D N 0.277 120.531 120.400 -0.242 0.000 2.487 53 D HA 0.049 4.689 4.640 0.001 0.000 0.243 53 D C 1.180 177.266 176.300 -0.357 0.000 1.154 53 D CA 0.201 54.069 54.000 -0.221 0.000 0.876 53 D CB 1.117 41.836 40.800 -0.135 0.000 1.161 53 D HN 0.019 nan 8.370 nan 0.000 0.478 54 V N 3.754 123.409 119.914 -0.432 0.000 2.720 54 V HA -0.043 4.078 4.120 0.001 0.000 0.256 54 V C 1.911 177.765 176.094 -0.400 0.000 1.082 54 V CA 1.822 63.785 62.300 -0.562 0.000 1.101 54 V CB -0.501 30.695 31.823 -1.046 0.000 0.693 54 V HN 0.940 nan 8.190 nan 0.000 0.479 55 G N -2.103 106.506 108.800 -0.318 0.000 2.367 55 G HA2 -0.228 3.732 3.960 0.001 0.000 0.181 55 G HA3 -0.228 3.732 3.960 0.001 0.000 0.181 55 G C 0.393 175.090 174.900 -0.338 0.000 1.000 55 G CA 0.072 44.963 45.100 -0.349 0.000 0.693 55 G HN 0.408 nan 8.290 nan 0.000 0.480 56 Y N 1.384 121.767 120.300 0.138 0.000 2.490 56 Y HA 0.397 4.947 4.550 0.001 0.000 0.281 56 Y C 2.213 178.306 175.900 0.322 0.000 1.174 56 Y CA 0.716 58.978 58.100 0.272 0.000 1.295 56 Y CB 0.602 39.276 38.460 0.357 0.000 1.062 56 Y HN 0.309 nan 8.280 nan 0.000 0.522 57 G N 0.070 109.011 108.800 0.234 0.000 4.125 57 G HA2 0.378 4.339 3.960 0.001 0.000 0.301 57 G HA3 0.378 4.339 3.960 0.001 0.000 0.301 57 G C 0.265 175.166 174.900 0.001 0.000 1.273 57 G CA -0.218 44.922 45.100 0.067 0.000 1.095 57 G HN 0.294 nan 8.290 nan 0.000 0.582 58 A N 0.534 123.403 122.820 0.082 0.000 2.513 58 A HA -0.072 4.248 4.320 0.001 0.000 0.293 58 A C 0.812 178.372 177.584 -0.039 0.000 1.260 58 A CA 0.484 52.534 52.037 0.022 0.000 1.059 58 A CB -0.607 18.312 19.000 -0.135 0.000 0.913 58 A HN 0.810 nan 8.150 nan 0.000 0.542 59 Y N 1.514 121.798 120.300 -0.027 0.000 2.230 59 Y HA 0.161 4.711 4.550 0.001 0.000 0.294 59 Y C 0.566 176.540 175.900 0.123 0.000 1.120 59 Y CA 1.006 59.156 58.100 0.083 0.000 1.129 59 Y CB 0.564 39.100 38.460 0.128 0.000 1.040 59 Y HN 0.529 nan 8.280 nan 0.000 0.519 60 D N 0.078 120.371 120.400 -0.178 0.000 2.476 60 D HA 0.198 4.839 4.640 0.001 0.000 0.251 60 D C 0.205 176.341 176.300 -0.274 0.000 1.291 60 D CA -0.222 53.558 54.000 -0.368 0.000 0.939 60 D CB 1.071 41.704 40.800 -0.278 0.000 1.221 60 D HN 0.357 nan 8.370 nan 0.000 0.567 61 L N 2.623 123.471 121.223 -0.626 0.000 2.362 61 L HA -0.090 4.251 4.340 0.001 0.000 0.219 61 L C 0.918 177.622 176.870 -0.276 0.000 1.134 61 L CA 0.817 55.118 54.840 -0.898 0.000 0.807 61 L CB -0.238 40.666 42.059 -1.926 0.000 0.927 61 L HN 0.489 nan 8.230 nan 0.000 0.447 62 Y N -1.614 118.586 120.300 -0.167 0.000 2.468 62 Y HA 0.104 4.654 4.550 0.001 0.000 0.268 62 Y C 0.593 176.695 175.900 0.337 0.000 1.177 62 Y CA -0.452 57.614 58.100 -0.057 0.000 1.265 62 Y CB 0.210 38.446 38.460 -0.374 0.000 1.103 62 Y HN -0.010 nan 8.280 nan 0.000 0.522 63 D N 0.716 121.401 120.400 0.475 0.000 2.477 63 D HA 0.221 4.861 4.640 0.001 0.000 0.239 63 D C -0.336 176.273 176.300 0.513 0.000 1.102 63 D CA -0.137 54.234 54.000 0.618 0.000 0.901 63 D CB 0.370 41.497 40.800 0.546 0.000 1.026 63 D HN 0.210 nan 8.370 nan 0.000 0.515 64 L N 3.006 124.529 121.223 0.500 0.000 2.968 64 L HA 0.357 4.698 4.340 0.001 0.000 0.235 64 L C 1.302 178.350 176.870 0.297 0.000 1.323 64 L CA -0.270 54.812 54.840 0.404 0.000 1.159 64 L CB -0.123 42.161 42.059 0.375 0.000 1.523 64 L HN 0.657 nan 8.230 nan 0.000 0.468 65 G N 0.632 109.596 108.800 0.275 0.000 2.248 65 G HA2 -0.266 3.695 3.960 0.001 0.000 0.252 65 G HA3 -0.266 3.695 3.960 0.001 0.000 0.252 65 G C 0.419 175.385 174.900 0.110 0.000 1.085 65 G CA 0.494 45.712 45.100 0.196 0.000 0.845 65 G HN 0.599 nan 8.290 nan 0.000 0.494 66 E N -1.494 118.738 120.200 0.052 0.000 2.421 66 E HA 0.385 4.735 4.350 0.001 0.000 0.209 66 E C 0.126 176.473 176.600 -0.421 0.000 0.871 66 E CA -0.216 56.041 56.400 -0.237 0.000 1.064 66 E CB 0.438 29.884 29.700 -0.423 0.000 1.075 66 E HN 0.369 nan 8.360 nan 0.000 0.513 67 F N 0.032 120.110 119.950 0.214 0.000 2.538 67 F HA 0.322 4.849 4.527 0.001 0.000 0.325 67 F C -0.028 175.899 175.800 0.213 0.000 1.066 67 F CA -0.947 57.179 58.000 0.210 0.000 0.946 67 F CB 1.158 40.293 39.000 0.226 0.000 1.199 67 F HN -0.045 nan 8.300 nan 0.000 0.473 68 H N 2.504 121.760 119.070 0.310 0.000 3.067 68 H HA 0.323 4.879 4.556 0.001 0.000 0.265 68 H C -0.971 174.480 175.328 0.205 0.000 1.234 68 H CA 0.012 56.179 56.048 0.198 0.000 1.452 68 H CB 0.023 29.871 29.762 0.143 0.000 1.527 68 H HN 0.547 nan 8.280 nan 0.000 0.486 69 Q N 3.492 123.501 119.800 0.349 0.000 2.379 69 Q HA 0.213 4.553 4.340 0.001 0.000 0.278 69 Q C -0.261 175.809 176.000 0.116 0.000 1.068 69 Q CA -1.315 54.660 55.803 0.285 0.000 0.816 69 Q CB 2.126 31.104 28.738 0.400 0.000 1.387 69 Q HN 0.549 nan 8.270 nan 0.000 0.413 70 K N -0.079 120.315 120.400 -0.010 0.000 3.160 70 K HA -0.229 4.092 4.320 0.001 0.000 0.280 70 K C 0.475 177.047 176.600 -0.047 0.000 1.154 70 K CA 1.094 57.309 56.287 -0.120 0.000 0.822 70 K CB -1.879 30.494 32.500 -0.211 0.000 1.239 70 K HN 1.257 nan 8.250 nan 0.000 0.489 71 G N -0.871 107.956 108.800 0.045 0.000 2.143 71 G HA2 -0.315 3.645 3.960 0.001 0.000 0.248 71 G HA3 -0.315 3.645 3.960 0.001 0.000 0.248 71 G C 0.074 174.908 174.900 -0.111 0.000 0.991 71 G CA 1.228 46.352 45.100 0.041 0.000 0.689 71 G HN 0.850 nan 8.290 nan 0.000 0.522 72 T N -2.658 111.767 114.554 -0.215 0.000 2.830 72 T HA 0.517 4.868 4.350 0.001 0.000 0.322 72 T C 0.930 175.479 174.700 -0.251 0.000 1.501 72 T CA 0.434 62.369 62.100 -0.274 0.000 1.036 72 T CB 1.649 70.434 68.868 -0.139 0.000 1.379 72 T HN 0.492 nan 8.240 nan 0.000 0.493 73 V N 2.642 122.429 119.914 -0.212 0.000 2.403 73 V HA 0.225 4.345 4.120 0.001 0.000 0.239 73 V C 1.481 177.579 176.094 0.005 0.000 1.041 73 V CA 1.091 63.352 62.300 -0.065 0.000 1.051 73 V CB -0.469 31.328 31.823 -0.044 0.000 0.704 73 V HN 0.875 nan 8.190 nan 0.000 0.472 74 R N 1.660 122.151 120.500 -0.016 0.000 2.707 74 R HA 0.285 4.625 4.340 0.001 0.000 0.270 74 R C 0.369 176.665 176.300 -0.008 0.000 1.083 74 R CA 0.329 56.439 56.100 0.018 0.000 1.182 74 R CB 0.085 30.381 30.300 -0.006 0.000 1.084 74 R HN 0.407 nan 8.270 nan 0.000 0.528 75 T N -1.860 112.701 114.554 0.012 0.000 2.867 75 T HA 0.126 4.477 4.350 0.001 0.000 0.286 75 T C 1.059 175.599 174.700 -0.267 0.000 1.022 75 T CA -0.626 61.429 62.100 -0.075 0.000 0.933 75 T CB 0.749 69.628 68.868 0.018 0.000 1.280 75 T HN 0.768 nan 8.240 nan 0.000 0.566 76 K N -0.709 119.376 120.400 -0.524 0.000 2.152 76 K HA -0.143 4.177 4.320 0.001 0.000 0.206 76 K C 1.546 177.654 176.600 -0.820 0.000 1.048 76 K CA 1.425 57.264 56.287 -0.747 0.000 0.933 76 K CB -0.343 31.484 32.500 -1.122 0.000 0.721 76 K HN 0.691 nan 8.250 nan 0.000 0.447 77 Y N -0.607 119.401 120.300 -0.487 0.000 2.517 77 Y HA 0.257 4.807 4.550 0.001 0.000 0.281 77 Y C 1.264 176.659 175.900 -0.842 0.000 1.125 77 Y CA 0.423 58.009 58.100 -0.855 0.000 1.283 77 Y CB 0.629 38.118 38.460 -1.619 0.000 1.042 77 Y HN 0.264 nan 8.280 nan 0.000 0.547 78 G N -0.597 108.039 108.800 -0.272 0.000 2.340 78 G HA2 0.195 4.156 3.960 0.001 0.000 0.282 78 G HA3 0.195 4.156 3.960 0.001 0.000 0.282 78 G C -0.722 174.349 174.900 0.285 0.000 1.312 78 G CA -0.608 44.513 45.100 0.035 0.000 0.942 78 G HN 0.188 nan 8.290 nan 0.000 0.495 79 T N -1.629 113.112 114.554 0.313 0.000 2.912 79 T HA 0.569 4.919 4.350 0.001 0.000 0.280 79 T C 1.393 176.229 174.700 0.226 0.000 0.989 79 T CA 0.501 62.738 62.100 0.227 0.000 0.995 79 T CB 1.992 70.933 68.868 0.121 0.000 1.077 79 T HN 0.855 nan 8.240 nan 0.000 0.531 80 K N 0.616 121.093 120.400 0.128 0.000 2.063 80 K HA -0.086 4.234 4.320 0.001 0.000 0.208 80 K C 2.308 178.895 176.600 -0.022 0.000 1.048 80 K CA 1.735 58.049 56.287 0.046 0.000 0.928 80 K CB -1.101 31.436 32.500 0.061 0.000 0.713 80 K HN 0.809 nan 8.250 nan 0.000 0.442 81 G N 0.751 109.557 108.800 0.011 0.000 2.422 81 G HA2 -0.247 3.714 3.960 0.001 0.000 0.218 81 G HA3 -0.247 3.714 3.960 0.001 0.000 0.218 81 G C 1.122 176.011 174.900 -0.018 0.000 1.146 81 G CA 0.831 45.926 45.100 -0.008 0.000 0.769 81 G HN 0.442 nan 8.290 nan 0.000 0.547 82 E N -0.441 119.782 120.200 0.038 0.000 2.106 82 E HA -0.065 4.285 4.350 0.001 0.000 0.192 82 E C 2.332 178.911 176.600 -0.035 0.000 0.984 82 E CA 0.565 57.009 56.400 0.074 0.000 0.806 82 E CB -0.114 29.718 29.700 0.219 0.000 0.750 82 E HN 0.357 nan 8.360 nan 0.000 0.458 83 L N 1.184 122.249 121.223 -0.263 0.000 2.056 83 L HA -0.179 4.162 4.340 0.001 0.000 0.207 83 L C 2.019 178.627 176.870 -0.436 0.000 1.078 83 L CA 1.781 56.182 54.840 -0.733 0.000 0.749 83 L CB -0.316 41.041 42.059 -1.169 0.000 0.901 83 L HN 0.027 nan 8.230 nan 0.000 0.433 84 Q N -1.204 118.426 119.800 -0.283 0.000 2.124 84 Q HA -0.199 4.141 4.340 0.001 0.000 0.202 84 Q C 2.417 178.311 176.000 -0.176 0.000 0.977 84 Q CA 1.705 57.377 55.803 -0.218 0.000 0.850 84 Q CB -0.220 28.430 28.738 -0.147 0.000 0.901 84 Q HN 0.624 nan 8.270 nan 0.000 0.429 85 S N 0.024 115.644 115.700 -0.132 0.000 2.368 85 S HA -0.132 4.338 4.470 0.001 0.000 0.224 85 S C 1.963 176.494 174.600 -0.116 0.000 1.029 85 S CA 1.020 59.164 58.200 -0.093 0.000 0.988 85 S CB -0.141 63.030 63.200 -0.049 0.000 0.838 85 S HN 0.455 nan 8.310 nan 0.000 0.462 86 A N 1.402 124.136 122.820 -0.143 0.000 1.902 86 A HA 0.040 4.360 4.320 0.001 0.000 0.217 86 A C 2.111 179.559 177.584 -0.227 0.000 1.181 86 A CA 1.418 53.361 52.037 -0.157 0.000 0.623 86 A CB -0.741 18.172 19.000 -0.143 0.000 0.818 86 A HN 0.623 nan 8.150 nan 0.000 0.443 87 I N -0.579 119.810 120.570 -0.303 0.000 2.286 87 I HA -0.249 3.921 4.170 0.001 0.000 0.248 87 I C 2.539 178.418 176.117 -0.396 0.000 1.115 87 I CA 1.750 62.797 61.300 -0.422 0.000 1.392 87 I CB -0.240 37.486 38.000 -0.457 0.000 1.065 87 I HN 0.403 nan 8.210 nan 0.000 0.418 88 K N 0.917 121.184 120.400 -0.223 0.000 2.057 88 K HA -0.166 4.155 4.320 0.001 0.000 0.207 88 K C 2.260 178.813 176.600 -0.079 0.000 1.049 88 K CA 1.789 58.011 56.287 -0.107 0.000 0.931 88 K CB 0.019 32.477 32.500 -0.070 0.000 0.714 88 K HN 0.133 nan 8.250 nan 0.000 0.440 89 S N 1.292 116.933 115.700 -0.097 0.000 2.368 89 S HA -0.107 4.364 4.470 0.001 0.000 0.225 89 S C 1.867 176.426 174.600 -0.068 0.000 1.030 89 S CA 1.231 59.390 58.200 -0.069 0.000 0.999 89 S CB -0.216 62.943 63.200 -0.069 0.000 0.844 89 S HN 0.256 nan 8.310 nan 0.000 0.459 90 L N 0.326 121.475 121.223 -0.124 0.000 2.056 90 L HA -0.119 4.221 4.340 0.001 0.000 0.207 90 L C 2.327 179.187 176.870 -0.016 0.000 1.078 90 L CA 1.435 56.210 54.840 -0.109 0.000 0.749 90 L CB -0.692 41.249 42.059 -0.196 0.000 0.901 90 L HN 0.426 nan 8.230 nan 0.000 0.433 91 H N -0.798 118.222 119.070 -0.083 0.000 2.421 91 H HA -0.138 4.419 4.556 0.001 0.000 0.298 91 H C 2.526 177.818 175.328 -0.060 0.000 1.087 91 H CA 1.100 57.104 56.048 -0.075 0.000 1.330 91 H CB 0.171 29.884 29.762 -0.082 0.000 1.388 91 H HN 0.404 nan 8.280 nan 0.000 0.526 92 S N 0.841 116.583 115.700 0.070 0.000 2.469 92 S HA -0.093 4.378 4.470 0.001 0.000 0.238 92 S C 1.657 176.260 174.600 0.006 0.000 0.998 92 S CA 0.749 58.962 58.200 0.021 0.000 0.957 92 S CB 0.029 63.230 63.200 0.003 0.000 0.764 92 S HN 0.347 nan 8.310 nan 0.000 0.514 93 R N 0.694 121.199 120.500 0.009 0.000 2.586 93 R HA 0.237 4.577 4.340 0.001 0.000 0.336 93 R C -0.436 175.864 176.300 -0.000 0.000 1.060 93 R CA 0.119 56.217 56.100 -0.003 0.000 1.079 93 R CB -0.029 30.267 30.300 -0.008 0.000 1.317 93 R HN 0.298 nan 8.270 nan 0.000 0.568 94 D N 1.025 121.431 120.400 0.009 0.000 2.911 94 D HA -0.202 4.438 4.640 0.001 0.000 0.227 94 D C -0.593 175.715 176.300 0.014 0.000 1.164 94 D CA 1.009 55.010 54.000 0.002 0.000 0.782 94 D CB -0.541 40.249 40.800 -0.017 0.000 1.094 94 D HN 0.350 nan 8.370 nan 0.000 0.425 95 I N 1.317 121.907 120.570 0.034 0.000 2.331 95 I HA 0.159 4.330 4.170 0.001 0.000 0.292 95 I C 1.026 177.172 176.117 0.048 0.000 0.998 95 I CA -0.440 60.867 61.300 0.013 0.000 1.267 95 I CB 1.178 39.167 38.000 -0.018 0.000 1.386 95 I HN -0.118 nan 8.210 nan 0.000 0.476 96 N N 4.432 123.126 118.700 -0.010 0.000 2.483 96 N HA 0.423 5.163 4.740 0.001 0.000 0.269 96 N C -1.086 174.328 175.510 -0.161 0.000 1.209 96 N CA -0.505 52.536 53.050 -0.014 0.000 0.969 96 N CB 1.755 40.220 38.487 -0.036 0.000 1.173 96 N HN 0.193 nan 8.380 nan 0.000 0.475 97 V N 2.579 122.441 119.914 -0.087 0.000 2.531 97 V HA 0.307 4.427 4.120 0.001 0.000 0.301 97 V C -1.253 174.877 176.094 0.059 0.000 1.034 97 V CA -0.715 61.510 62.300 -0.125 0.000 0.865 97 V CB 0.833 32.549 31.823 -0.179 0.000 0.995 97 V HN 0.498 nan 8.190 nan 0.000 0.424 98 Y N 2.223 122.591 120.300 0.113 0.000 2.335 98 Y HA 0.745 5.296 4.550 0.001 0.000 0.338 98 Y C 0.768 176.801 175.900 0.221 0.000 0.977 98 Y CA -1.405 56.772 58.100 0.127 0.000 1.114 98 Y CB 1.879 40.486 38.460 0.245 0.000 1.182 98 Y HN 0.710 nan 8.280 nan 0.000 0.463 99 G N 1.950 110.950 108.800 0.333 0.000 2.389 99 G HA2 0.228 4.188 3.960 0.001 0.000 0.317 99 G HA3 0.228 4.188 3.960 0.001 0.000 0.317 99 G C -0.772 174.533 174.900 0.675 0.000 1.137 99 G CA -0.519 44.846 45.100 0.442 0.000 0.870 99 G HN 0.504 nan 8.290 nan 0.000 0.496 100 D N 0.234 121.035 120.400 0.668 0.000 2.345 100 D HA 0.271 4.911 4.640 0.001 0.000 0.247 100 D C -0.382 176.312 176.300 0.656 0.000 1.108 100 D CA 0.097 54.460 54.000 0.605 0.000 0.894 100 D CB 1.723 42.870 40.800 0.578 0.000 1.203 100 D HN -0.011 nan 8.370 nan 0.000 0.430 101 V N 4.239 124.445 119.914 0.487 0.000 2.349 101 V HA 0.185 4.306 4.120 0.001 0.000 0.284 101 V C -0.042 176.157 176.094 0.175 0.000 1.014 101 V CA -0.785 61.731 62.300 0.360 0.000 0.826 101 V CB 1.716 33.594 31.823 0.092 0.000 1.009 101 V HN 0.313 nan 8.190 nan 0.000 0.431 102 V N 7.285 127.278 119.914 0.132 0.000 2.277 102 V HA 0.392 4.513 4.120 0.001 0.000 0.269 102 V C 0.619 176.528 176.094 -0.308 0.000 1.036 102 V CA -0.066 62.233 62.300 -0.003 0.000 0.821 102 V CB 0.929 32.841 31.823 0.148 0.000 1.052 102 V HN 0.865 nan 8.190 nan 0.000 0.462 103 I N 0.628 121.033 120.570 -0.276 0.000 3.966 103 I HA 0.400 4.571 4.170 0.001 0.000 0.324 103 I C 1.272 177.323 176.117 -0.110 0.000 1.517 103 I CA -0.011 61.123 61.300 -0.276 0.000 1.117 103 I CB 0.236 38.106 38.000 -0.217 0.000 1.190 103 I HN 0.467 nan 8.210 nan 0.000 0.466 104 N N 1.841 120.432 118.700 -0.182 0.000 2.250 104 N HA -0.072 4.669 4.740 0.001 0.000 0.181 104 N C 0.657 176.180 175.510 0.022 0.000 1.017 104 N CA 1.321 54.377 53.050 0.010 0.000 0.866 104 N CB 0.169 38.704 38.487 0.080 0.000 0.985 104 N HN 0.700 nan 8.380 nan 0.000 0.429 105 H N -2.932 116.145 119.070 0.012 0.000 2.942 105 H HA 0.521 5.078 4.556 0.001 0.000 0.316 105 H C -1.184 174.068 175.328 -0.126 0.000 1.323 105 H CA -1.010 55.044 56.048 0.010 0.000 1.144 105 H CB 0.850 30.650 29.762 0.064 0.000 1.866 105 H HN -0.174 nan 8.280 nan 0.000 0.545 106 K N 0.399 120.819 120.400 0.034 0.000 2.482 106 K HA 0.507 4.827 4.320 0.001 0.000 0.251 106 K C -0.670 175.919 176.600 -0.017 0.000 0.936 106 K CA -0.655 55.498 56.287 -0.224 0.000 0.791 106 K CB 2.942 34.962 32.500 -0.799 0.000 1.213 106 K HN 0.824 nan 8.250 nan 0.000 0.428 107 G N -0.729 107.970 108.800 -0.168 0.000 2.511 107 G HA2 0.551 4.512 3.960 0.001 0.000 0.318 107 G HA3 0.551 4.512 3.960 0.001 0.000 0.318 107 G C 0.277 175.149 174.900 -0.048 0.000 1.210 107 G CA -0.420 44.358 45.100 -0.537 0.000 0.969 107 G HN 0.708 nan 8.290 nan 0.000 0.484 108 G N -1.177 107.516 108.800 -0.178 0.000 2.225 108 G HA2 0.212 4.172 3.960 0.001 0.000 0.264 108 G HA3 0.212 4.172 3.960 0.001 0.000 0.264 108 G C 0.670 175.440 174.900 -0.217 0.000 1.060 108 G CA 0.458 45.440 45.100 -0.198 0.000 0.833 108 G HN 1.939 nan 8.290 nan 0.000 0.498 109 A N -0.344 122.203 122.820 -0.455 0.000 2.555 109 A HA 0.425 4.745 4.320 0.001 0.000 0.233 109 A C 1.428 178.778 177.584 -0.390 0.000 1.060 109 A CA 0.902 52.314 52.037 -1.042 0.000 0.759 109 A CB 0.338 18.844 19.000 -0.823 0.000 0.995 109 A HN 0.355 nan 8.150 nan 0.000 0.506 110 D N 0.418 120.528 120.400 -0.484 0.000 2.178 110 D HA 0.186 4.826 4.640 0.001 0.000 0.202 110 D C 0.788 177.048 176.300 -0.066 0.000 0.974 110 D CA 1.961 55.773 54.000 -0.313 0.000 0.841 110 D CB 0.050 40.421 40.800 -0.714 0.000 0.953 110 D HN 0.750 nan 8.370 nan 0.000 0.478 111 A N -0.174 122.604 122.820 -0.071 0.000 2.602 111 A HA 0.526 4.846 4.320 0.001 0.000 0.290 111 A C -0.299 177.189 177.584 -0.160 0.000 1.114 111 A CA -0.605 51.419 52.037 -0.021 0.000 0.683 111 A CB 1.244 20.262 19.000 0.030 0.000 1.281 111 A HN 0.026 nan 8.150 nan 0.000 0.416 112 T N -1.138 113.151 114.554 -0.442 0.000 2.927 112 T HA 0.761 5.111 4.350 0.001 0.000 0.281 112 T C -0.356 174.223 174.700 -0.200 0.000 0.998 112 T CA -0.447 61.354 62.100 -0.497 0.000 1.019 112 T CB 1.257 69.664 68.868 -0.769 0.000 1.061 112 T HN 0.615 nan 8.240 nan 0.000 0.518 113 E N 0.366 120.466 120.200 -0.167 0.000 2.340 113 E HA 0.316 4.667 4.350 0.001 0.000 0.273 113 E C -1.370 175.089 176.600 -0.234 0.000 0.891 113 E CA -1.011 55.319 56.400 -0.117 0.000 0.757 113 E CB 1.594 31.308 29.700 0.024 0.000 1.231 113 E HN 0.619 nan 8.360 nan 0.000 0.439 114 D N 1.682 121.934 120.400 -0.248 0.000 2.348 114 D HA 0.256 4.896 4.640 0.001 0.000 0.253 114 D C -0.716 175.287 176.300 -0.495 0.000 1.161 114 D CA 0.132 53.945 54.000 -0.311 0.000 0.876 114 D CB 1.303 41.961 40.800 -0.237 0.000 1.160 114 D HN -0.004 nan 8.370 nan 0.000 0.459 115 V N 1.978 121.551 119.914 -0.568 0.000 2.841 115 V HA 0.325 4.446 4.120 0.001 0.000 0.310 115 V C 0.253 176.000 176.094 -0.577 0.000 1.090 115 V CA -0.880 60.912 62.300 -0.847 0.000 0.930 115 V CB 2.364 33.523 31.823 -1.107 0.000 1.014 115 V HN 0.417 nan 8.190 nan 0.000 0.425 116 T N 3.679 117.905 114.554 -0.546 0.000 2.806 116 T HA 0.776 5.127 4.350 0.001 0.000 0.290 116 T C 0.088 174.680 174.700 -0.180 0.000 0.966 116 T CA 0.129 62.049 62.100 -0.300 0.000 1.060 116 T CB 1.349 70.078 68.868 -0.231 0.000 0.927 116 T HN 1.144 nan 8.240 nan 0.000 0.485 117 A N 2.345 125.121 122.820 -0.074 0.000 2.583 117 A HA 0.900 5.220 4.320 0.001 0.000 0.289 117 A C -0.817 176.827 177.584 0.100 0.000 1.151 117 A CA -0.833 51.256 52.037 0.087 0.000 0.695 117 A CB 1.250 20.379 19.000 0.214 0.000 1.290 117 A HN 1.002 nan 8.150 nan 0.000 0.419 118 V N -2.001 118.010 119.914 0.162 0.000 2.914 118 V HA 0.752 4.872 4.120 0.001 0.000 0.314 118 V C -0.639 175.580 176.094 0.208 0.000 1.084 118 V CA -0.790 61.599 62.300 0.149 0.000 0.963 118 V CB 1.579 33.449 31.823 0.079 0.000 1.025 118 V HN 0.903 nan 8.190 nan 0.000 0.432 119 E N 1.667 121.958 120.200 0.151 0.000 2.301 119 E HA 0.589 4.939 4.350 0.001 0.000 0.275 119 E C -0.398 176.219 176.600 0.029 0.000 1.030 119 E CA -0.602 55.811 56.400 0.022 0.000 0.852 119 E CB 2.067 31.735 29.700 -0.053 0.000 1.060 119 E HN 0.907 nan 8.360 nan 0.000 0.401 120 V N -0.834 119.092 119.914 0.019 0.000 2.919 120 V HA 0.372 4.493 4.120 0.001 0.000 0.316 120 V C -0.184 175.916 176.094 0.009 0.000 1.077 120 V CA -1.181 61.166 62.300 0.078 0.000 0.977 120 V CB 1.939 33.909 31.823 0.244 0.000 1.039 120 V HN 0.532 nan 8.190 nan 0.000 0.441 121 D N 2.980 123.395 120.400 0.025 0.000 2.371 121 D HA 0.296 4.937 4.640 0.001 0.000 0.256 121 D C -1.727 174.550 176.300 -0.038 0.000 1.193 121 D CA -1.717 52.279 54.000 -0.007 0.000 0.881 121 D CB 1.875 42.686 40.800 0.018 0.000 1.143 121 D HN 0.393 nan 8.370 nan 0.000 0.473 122 P HA -0.085 nan 4.420 nan 0.000 0.219 122 P C 0.650 177.840 177.300 -0.183 0.000 1.146 122 P CA 1.120 64.114 63.100 -0.176 0.000 0.808 122 P CB 0.262 31.848 31.700 -0.190 0.000 0.779 123 A N -1.665 121.133 122.820 -0.038 0.000 2.123 123 A HA 0.006 4.327 4.320 0.001 0.000 0.214 123 A C 0.865 178.537 177.584 0.147 0.000 1.152 123 A CA 0.849 52.953 52.037 0.112 0.000 0.728 123 A CB -0.303 18.749 19.000 0.087 0.000 0.814 123 A HN 0.063 nan 8.150 nan 0.000 0.464 124 D N -1.430 119.015 120.400 0.076 0.000 2.337 124 D HA 0.312 4.953 4.640 0.001 0.000 0.238 124 D C 0.291 176.637 176.300 0.076 0.000 1.331 124 D CA -0.373 53.675 54.000 0.081 0.000 0.967 124 D CB 0.434 41.273 40.800 0.065 0.000 1.382 124 D HN -0.035 nan 8.370 nan 0.000 0.549 125 R N 1.195 121.732 120.500 0.062 0.000 2.341 125 R HA 0.086 4.426 4.340 0.001 0.000 0.213 125 R C 1.248 177.728 176.300 0.299 0.000 1.082 125 R CA 0.739 56.895 56.100 0.093 0.000 1.017 125 R CB -0.279 29.900 30.300 -0.201 0.000 0.860 125 R HN 0.392 nan 8.270 nan 0.000 0.473 126 N N -0.096 118.734 118.700 0.217 0.000 2.463 126 N HA -0.030 4.711 4.740 0.001 0.000 0.181 126 N C 0.234 175.834 175.510 0.151 0.000 1.078 126 N CA 0.025 53.207 53.050 0.220 0.000 0.902 126 N CB 0.270 38.830 38.487 0.122 0.000 0.970 126 N HN 0.002 nan 8.380 nan 0.000 0.451 127 R N 1.652 122.228 120.500 0.128 0.000 2.229 127 R HA 0.274 4.615 4.340 0.001 0.000 0.332 127 R C -1.130 175.223 176.300 0.088 0.000 0.989 127 R CA -0.307 55.845 56.100 0.086 0.000 0.842 127 R CB 0.689 31.025 30.300 0.060 0.000 1.119 127 R HN -0.138 nan 8.270 nan 0.000 0.456 128 V N 7.485 127.442 119.914 0.072 0.000 2.488 128 V HA 0.117 4.237 4.120 0.001 0.000 0.277 128 V C 1.167 177.286 176.094 0.041 0.000 1.046 128 V CA -0.070 62.267 62.300 0.062 0.000 0.986 128 V CB 1.254 33.107 31.823 0.050 0.000 0.989 128 V HN 0.784 nan 8.190 nan 0.000 0.475 129 I N 2.173 122.763 120.570 0.034 0.000 3.936 129 I HA 0.496 4.666 4.170 0.001 0.000 0.330 129 I C 0.405 176.533 176.117 0.018 0.000 1.509 129 I CA -0.074 61.237 61.300 0.019 0.000 1.126 129 I CB 0.379 38.383 38.000 0.006 0.000 1.115 129 I HN 0.580 nan 8.210 nan 0.000 0.424 130 S N -0.495 115.222 115.700 0.028 0.000 2.656 130 S HA 0.798 5.268 4.470 0.001 0.000 0.273 130 S C -0.063 174.555 174.600 0.030 0.000 1.168 130 S CA -0.256 57.962 58.200 0.030 0.000 0.817 130 S CB 1.137 64.364 63.200 0.046 0.000 1.146 130 S HN 0.255 nan 8.310 nan 0.000 0.475 131 G N -0.187 108.626 108.800 0.023 0.000 2.525 131 G HA2 0.530 4.491 3.960 0.001 0.000 0.287 131 G HA3 0.530 4.491 3.960 0.001 0.000 0.287 131 G C -0.719 174.192 174.900 0.019 0.000 1.350 131 G CA -0.824 44.285 45.100 0.015 0.000 1.039 131 G HN 0.834 nan 8.290 nan 0.000 0.513 132 E N -1.385 118.818 120.200 0.004 0.000 2.373 132 E HA 0.340 4.691 4.350 0.001 0.000 0.267 132 E C -0.607 175.979 176.600 -0.023 0.000 1.032 132 E CA -0.143 56.253 56.400 -0.006 0.000 0.889 132 E CB 1.969 31.655 29.700 -0.023 0.000 0.984 132 E HN 0.227 nan 8.360 nan 0.000 0.425 133 V N 4.003 123.895 119.914 -0.038 0.000 2.841 133 V HA 0.345 4.466 4.120 0.001 0.000 0.310 133 V C -1.545 174.466 176.094 -0.139 0.000 1.090 133 V CA -1.010 61.248 62.300 -0.071 0.000 0.930 133 V CB 1.928 33.726 31.823 -0.041 0.000 1.014 133 V HN 0.504 nan 8.190 nan 0.000 0.425 134 L N 7.841 128.970 121.223 -0.156 0.000 2.260 134 L HA 0.664 5.004 4.340 0.001 0.000 0.289 134 L C -0.202 176.520 176.870 -0.245 0.000 1.057 134 L CA 0.318 55.035 54.840 -0.205 0.000 0.811 134 L CB 0.678 42.632 42.059 -0.174 0.000 1.184 134 L HN 0.712 nan 8.230 nan 0.000 0.429 135 I N 1.172 121.554 120.570 -0.313 0.000 3.067 135 I HA 0.588 4.759 4.170 0.001 0.000 0.312 135 I C -0.765 175.164 176.117 -0.313 0.000 1.073 135 I CA -1.073 60.017 61.300 -0.350 0.000 1.016 135 I CB 1.903 39.591 38.000 -0.519 0.000 1.227 135 I HN 0.438 nan 8.210 nan 0.000 0.456 136 K N 2.789 123.019 120.400 -0.284 0.000 2.367 136 K HA 0.707 5.028 4.320 0.001 0.000 0.263 136 K C -0.910 175.539 176.600 -0.251 0.000 1.000 136 K CA -0.555 55.564 56.287 -0.279 0.000 0.891 136 K CB 1.842 34.179 32.500 -0.273 0.000 1.117 136 K HN 0.794 nan 8.250 nan 0.000 0.443 137 A N 2.785 125.480 122.820 -0.209 0.000 2.325 137 A HA 0.409 4.730 4.320 0.001 0.000 0.333 137 A C -1.273 176.282 177.584 -0.049 0.000 1.155 137 A CA -0.713 51.312 52.037 -0.019 0.000 0.814 137 A CB 0.369 19.448 19.000 0.131 0.000 1.206 137 A HN 0.800 nan 8.150 nan 0.000 0.482 138 W N 2.126 123.514 121.300 0.148 0.000 2.081 138 W HA 0.347 5.007 4.660 0.001 0.000 0.433 138 W C 0.885 177.417 176.519 0.023 0.000 0.876 138 W CA 0.548 57.923 57.345 0.049 0.000 1.631 138 W CB 0.572 30.059 29.460 0.045 0.000 1.757 138 W HN 0.808 nan 8.180 nan 0.000 0.298 139 T N -3.512 111.170 114.554 0.213 0.000 3.058 139 T HA 0.067 4.417 4.350 0.001 0.000 0.278 139 T C 0.053 175.027 174.700 0.456 0.000 0.974 139 T CA -0.170 62.144 62.100 0.356 0.000 0.893 139 T CB -0.387 68.767 68.868 0.476 0.000 1.138 139 T HN 0.345 nan 8.240 nan 0.000 0.529 140 H N 0.200 119.280 119.070 0.017 0.000 2.594 140 H HA 0.499 5.056 4.556 0.001 0.000 0.304 140 H C -1.432 173.673 175.328 -0.372 0.000 1.068 140 H CA -1.111 54.893 56.048 -0.073 0.000 1.308 140 H CB 0.228 29.958 29.762 -0.053 0.000 1.409 140 H HN 0.177 nan 8.280 nan 0.000 0.460 141 F N 5.305 125.156 119.950 -0.165 0.000 2.403 141 F HA 0.167 4.695 4.527 0.001 0.000 0.355 141 F C 0.914 176.181 175.800 -0.888 0.000 1.119 141 F CA -0.513 57.120 58.000 -0.612 0.000 1.007 141 F CB 0.906 39.610 39.000 -0.493 0.000 1.194 141 F HN 0.692 nan 8.300 nan 0.000 0.443 142 H N 1.594 120.232 119.070 -0.721 0.000 3.058 142 H HA 0.250 4.806 4.556 0.001 0.000 0.266 142 H C -0.113 175.038 175.328 -0.296 0.000 1.135 142 H CA -0.615 55.143 56.048 -0.483 0.000 1.174 142 H CB 0.131 29.697 29.762 -0.327 0.000 1.581 142 H HN 0.575 nan 8.280 nan 0.000 0.553 143 F N 2.028 122.114 119.950 0.227 0.000 2.688 143 F HA -0.135 4.392 4.527 0.001 0.000 0.276 143 F C -1.680 174.229 175.800 0.182 0.000 1.034 143 F CA -0.076 58.042 58.000 0.197 0.000 0.991 143 F CB -1.034 37.992 39.000 0.043 0.000 1.119 143 F HN 0.248 nan 8.300 nan 0.000 0.837 144 P HA -0.161 nan 4.420 nan 0.000 0.219 144 P C 1.601 178.989 177.300 0.146 0.000 1.146 144 P CA 2.082 65.302 63.100 0.200 0.000 0.808 144 P CB 0.109 31.923 31.700 0.190 0.000 0.779 145 G N -0.520 108.399 108.800 0.198 0.000 2.662 145 G HA2 -0.072 3.889 3.960 0.001 0.000 0.212 145 G HA3 -0.072 3.889 3.960 0.001 0.000 0.212 145 G C 1.802 176.742 174.900 0.066 0.000 1.141 145 G CA 0.049 45.260 45.100 0.185 0.000 0.797 145 G HN 0.254 nan 8.290 nan 0.000 0.531 146 R N -0.361 120.066 120.500 -0.122 0.000 2.146 146 R HA 0.353 4.694 4.340 0.001 0.000 0.206 146 R C 1.673 177.742 176.300 -0.384 0.000 1.049 146 R CA 1.255 56.938 56.100 -0.695 0.000 1.029 146 R CB -0.098 29.671 30.300 -0.885 0.000 0.949 146 R HN 0.347 nan 8.270 nan 0.000 0.471 147 G N 0.035 108.763 108.800 -0.119 0.000 2.531 147 G HA2 -0.322 3.639 3.960 0.001 0.000 0.274 147 G HA3 -0.322 3.639 3.960 0.001 0.000 0.274 147 G C 0.298 175.143 174.900 -0.091 0.000 1.159 147 G CA 0.224 45.286 45.100 -0.063 0.000 0.969 147 G HN 0.325 nan 8.290 nan 0.000 0.554 148 S N 1.130 116.764 115.700 -0.109 0.000 2.557 148 S HA 0.345 4.815 4.470 0.001 0.000 0.223 148 S C 0.836 175.313 174.600 -0.205 0.000 0.969 148 S CA 0.878 59.005 58.200 -0.122 0.000 0.927 148 S CB 0.260 63.419 63.200 -0.067 0.000 0.806 148 S HN 0.855 nan 8.310 nan 0.000 0.489 149 T N 2.646 117.024 114.554 -0.294 0.000 2.871 149 T HA 0.056 4.407 4.350 0.001 0.000 0.296 149 T C 0.318 174.741 174.700 -0.461 0.000 0.998 149 T CA 0.400 62.249 62.100 -0.418 0.000 1.162 149 T CB -0.055 68.505 68.868 -0.513 0.000 0.947 149 T HN 0.414 nan 8.240 nan 0.000 0.536 150 Y N 0.116 120.335 120.300 -0.135 0.000 3.297 150 Y HA -0.271 4.280 4.550 0.001 0.000 0.442 150 Y C 0.964 176.512 175.900 -0.586 0.000 1.265 150 Y CA 1.224 59.146 58.100 -0.296 0.000 2.337 150 Y CB -1.777 36.425 38.460 -0.431 0.000 0.876 150 Y HN 0.770 nan 8.280 nan 0.000 0.487 151 S N 0.144 115.535 115.700 -0.515 0.000 2.548 151 S HA 0.522 4.992 4.470 0.001 0.000 0.278 151 S C -0.447 173.986 174.600 -0.279 0.000 1.150 151 S CA -0.113 57.769 58.200 -0.531 0.000 0.907 151 S CB 1.244 63.730 63.200 -1.190 0.000 1.108 151 S HN 0.278 nan 8.310 nan 0.000 0.459 152 D N 2.512 122.849 120.400 -0.105 0.000 2.363 152 D HA 0.145 4.786 4.640 0.001 0.000 0.214 152 D C 0.132 176.457 176.300 0.041 0.000 1.093 152 D CA -0.299 53.687 54.000 -0.024 0.000 0.837 152 D CB -0.297 40.494 40.800 -0.015 0.000 0.948 152 D HN 0.349 nan 8.370 nan 0.000 0.507 153 F N 2.169 122.063 119.950 -0.094 0.000 2.543 153 F HA 0.223 4.750 4.527 0.001 0.000 0.375 153 F C 0.280 176.086 175.800 0.011 0.000 1.075 153 F CA -0.080 57.850 58.000 -0.116 0.000 1.225 153 F CB 0.507 39.376 39.000 -0.219 0.000 1.099 153 F HN -0.336 nan 8.300 nan 0.000 0.561 154 K N 5.829 125.985 120.400 -0.406 0.000 2.259 154 K HA 0.243 4.564 4.320 0.001 0.000 0.252 154 K C -1.475 174.881 176.600 -0.407 0.000 0.936 154 K CA -0.540 55.686 56.287 -0.103 0.000 0.810 154 K CB 1.453 33.959 32.500 0.011 0.000 1.143 154 K HN 0.577 nan 8.250 nan 0.000 0.427 155 W N 1.968 123.199 121.300 -0.115 0.000 2.438 155 W HA 0.357 5.018 4.660 0.001 0.000 0.324 155 W C 0.783 177.206 176.519 -0.159 0.000 1.119 155 W CA -0.151 57.189 57.345 -0.009 0.000 1.221 155 W CB 0.823 30.358 29.460 0.126 0.000 1.253 155 W HN 0.387 nan 8.180 nan 0.000 0.555 156 H N 1.764 120.987 119.070 0.255 0.000 2.908 156 H HA 0.054 4.610 4.556 0.001 0.000 0.350 156 H C 1.095 176.340 175.328 -0.139 0.000 1.217 156 H CA -0.808 55.115 56.048 -0.209 0.000 1.168 156 H CB 1.011 30.122 29.762 -1.085 0.000 1.891 156 H HN 0.760 nan 8.280 nan 0.000 0.566 157 W N 1.746 123.097 121.300 0.085 0.000 2.331 157 W HA -0.233 4.428 4.660 0.001 0.000 0.291 157 W C 0.868 177.539 176.519 0.254 0.000 1.214 157 W CA 1.255 58.747 57.345 0.244 0.000 1.228 157 W CB -1.237 28.118 29.460 -0.175 0.000 1.135 157 W HN 0.618 nan 8.180 nan 0.000 0.537 158 Y N 0.022 119.684 120.300 -1.063 0.000 2.632 158 Y HA 0.129 4.679 4.550 0.001 0.000 0.301 158 Y C 1.514 177.088 175.900 -0.544 0.000 1.172 158 Y CA 1.146 58.600 58.100 -1.077 0.000 1.328 158 Y CB -1.835 35.728 38.460 -1.496 0.000 1.016 158 Y HN 0.093 nan 8.280 nan 0.000 0.529 159 H N -1.101 117.742 119.070 -0.377 0.000 2.551 159 H HA 0.272 4.829 4.556 0.001 0.000 0.271 159 H C -0.776 174.273 175.328 -0.465 0.000 0.984 159 H CA -0.341 55.389 56.048 -0.529 0.000 1.164 159 H CB 0.158 29.506 29.762 -0.689 0.000 1.437 159 H HN 0.195 nan 8.280 nan 0.000 0.550 160 F N -0.673 119.482 119.950 0.341 0.000 2.579 160 F HA 0.223 4.751 4.527 0.001 0.000 0.324 160 F C 0.716 176.711 175.800 0.325 0.000 1.058 160 F CA -1.129 57.086 58.000 0.358 0.000 0.944 160 F CB 1.508 40.800 39.000 0.486 0.000 1.245 160 F HN -0.125 nan 8.300 nan 0.000 0.477 161 D N 0.076 120.709 120.400 0.388 0.000 2.301 161 D HA 0.304 4.944 4.640 0.001 0.000 0.206 161 D C 0.785 176.899 176.300 -0.310 0.000 0.979 161 D CA 0.858 54.928 54.000 0.118 0.000 0.874 161 D CB 0.810 41.734 40.800 0.207 0.000 0.968 161 D HN 0.678 nan 8.370 nan 0.000 0.510 162 G N -1.412 107.201 108.800 -0.312 0.000 2.428 162 G HA2 0.429 4.389 3.960 0.001 0.000 0.304 162 G HA3 0.429 4.389 3.960 0.001 0.000 0.304 162 G C -1.335 173.416 174.900 -0.249 0.000 1.303 162 G CA -0.165 44.492 45.100 -0.738 0.000 0.825 162 G HN -0.019 nan 8.290 nan 0.000 0.484 163 T N -1.517 112.946 114.554 -0.153 0.000 2.762 163 T HA 0.509 4.859 4.350 0.001 0.000 0.301 163 T C -1.169 173.545 174.700 0.024 0.000 1.299 163 T CA 0.477 62.674 62.100 0.161 0.000 1.005 163 T CB 1.860 70.961 68.868 0.388 0.000 1.377 163 T HN 0.816 nan 8.240 nan 0.000 0.504 164 D N 0.185 120.729 120.400 0.240 0.000 2.501 164 D HA 0.174 4.815 4.640 0.001 0.000 0.224 164 D C -0.129 176.439 176.300 0.447 0.000 1.202 164 D CA -0.306 53.808 54.000 0.190 0.000 0.829 164 D CB 0.216 41.147 40.800 0.218 0.000 1.023 164 D HN 0.411 nan 8.370 nan 0.000 0.499 165 W N 1.490 122.973 121.300 0.306 0.000 3.439 165 W HA 0.337 4.998 4.660 0.001 0.000 0.323 165 W C -2.082 174.611 176.519 0.290 0.000 1.174 165 W CA -0.671 56.857 57.345 0.304 0.000 1.224 165 W CB 2.087 31.704 29.460 0.261 0.000 1.348 165 W HN -0.226 nan 8.180 nan 0.000 0.498 166 D N 3.672 123.903 120.400 -0.282 0.000 2.427 166 D HA 0.110 4.750 4.640 0.001 0.000 0.226 166 D C 0.737 176.685 176.300 -0.587 0.000 1.076 166 D CA 0.050 53.829 54.000 -0.368 0.000 0.849 166 D CB 1.593 42.163 40.800 -0.384 0.000 1.052 166 D HN 0.437 nan 8.370 nan 0.000 0.515 167 E N 2.153 122.211 120.200 -0.237 0.000 2.150 167 E HA -0.171 4.180 4.350 0.001 0.000 0.193 167 E C 1.623 178.164 176.600 -0.097 0.000 0.985 167 E CA 1.602 58.002 56.400 -0.001 0.000 0.814 167 E CB 0.014 29.772 29.700 0.095 0.000 0.752 167 E HN 0.425 nan 8.360 nan 0.000 0.466 168 S N -0.296 115.300 115.700 -0.173 0.000 2.399 168 S HA -0.116 4.354 4.470 0.001 0.000 0.231 168 S C 1.786 176.304 174.600 -0.137 0.000 1.022 168 S CA 0.921 59.036 58.200 -0.142 0.000 0.983 168 S CB -0.158 62.946 63.200 -0.161 0.000 0.803 168 S HN 0.281 nan 8.310 nan 0.000 0.480 169 R N 0.115 120.495 120.500 -0.199 0.000 2.437 169 R HA 0.296 4.636 4.340 0.001 0.000 0.257 169 R C -0.343 175.815 176.300 -0.238 0.000 0.927 169 R CA -0.258 55.736 56.100 -0.177 0.000 1.078 169 R CB 0.307 30.513 30.300 -0.157 0.000 1.161 169 R HN 0.077 nan 8.270 nan 0.000 0.529 170 K N 1.116 121.285 120.400 -0.384 0.000 3.148 170 K HA -0.176 4.144 4.320 0.001 0.000 0.267 170 K C -0.893 175.233 176.600 -0.789 0.000 0.996 170 K CA 0.797 56.747 56.287 -0.562 0.000 0.737 170 K CB -1.591 30.883 32.500 -0.044 0.000 1.308 170 K HN 0.308 nan 8.250 nan 0.000 0.470 171 L N 0.621 121.292 121.223 -0.921 0.000 2.346 171 L HA 0.321 4.662 4.340 0.001 0.000 0.276 171 L C 0.698 177.358 176.870 -0.349 0.000 1.006 171 L CA -0.508 54.053 54.840 -0.465 0.000 0.817 171 L CB 1.812 43.769 42.059 -0.170 0.000 1.272 171 L HN 0.155 nan 8.230 nan 0.000 0.421 172 N N 4.244 122.942 118.700 -0.004 0.000 2.527 172 N HA 0.344 5.085 4.740 0.001 0.000 0.236 172 N C -1.064 174.453 175.510 0.012 0.000 0.999 172 N CA -0.556 52.626 53.050 0.221 0.000 0.935 172 N CB 0.553 39.239 38.487 0.333 0.000 1.132 172 N HN 0.544 nan 8.380 nan 0.000 0.511 173 R N 2.833 123.255 120.500 -0.130 0.000 2.774 173 R HA 0.428 4.768 4.340 0.001 0.000 0.272 173 R C -0.573 175.391 176.300 -0.561 0.000 1.000 173 R CA -0.716 55.134 56.100 -0.416 0.000 0.906 173 R CB 1.407 31.273 30.300 -0.722 0.000 1.227 173 R HN 0.479 nan 8.270 nan 0.000 0.468 174 I N 2.726 123.006 120.570 -0.482 0.000 2.322 174 I HA 0.203 4.374 4.170 0.001 0.000 0.292 174 I C -0.609 175.268 176.117 -0.399 0.000 1.060 174 I CA -0.186 60.855 61.300 -0.431 0.000 1.309 174 I CB 0.124 37.941 38.000 -0.304 0.000 1.415 174 I HN 0.252 nan 8.210 nan 0.000 0.492 175 Y N 5.742 125.983 120.300 -0.099 0.000 2.341 175 Y HA 0.391 4.942 4.550 0.001 0.000 0.337 175 Y C 0.238 176.104 175.900 -0.057 0.000 1.014 175 Y CA -0.809 57.285 58.100 -0.010 0.000 1.111 175 Y CB 1.381 39.879 38.460 0.063 0.000 1.194 175 Y HN 0.418 nan 8.280 nan 0.000 0.462 176 K N 3.877 124.349 120.400 0.121 0.000 2.235 176 K HA 0.442 4.762 4.320 0.001 0.000 0.266 176 K C -1.254 175.373 176.600 0.045 0.000 0.980 176 K CA -0.587 55.595 56.287 -0.176 0.000 0.849 176 K CB 0.559 32.852 32.500 -0.345 0.000 1.098 176 K HN 0.390 nan 8.250 nan 0.000 0.445 177 F N 2.230 122.195 119.950 0.025 0.000 2.506 177 F HA 0.057 4.585 4.527 0.001 0.000 0.351 177 F C 1.173 177.010 175.800 0.062 0.000 1.136 177 F CA -0.511 57.541 58.000 0.086 0.000 1.298 177 F CB 0.280 39.459 39.000 0.299 0.000 1.145 177 F HN 0.545 nan 8.300 nan 0.000 0.593 178 Q N 1.097 121.036 119.800 0.232 0.000 2.283 178 Q HA 0.281 4.621 4.340 0.001 0.000 0.301 178 Q C 1.090 177.221 176.000 0.218 0.000 1.063 178 Q CA 1.068 56.953 55.803 0.135 0.000 0.952 178 Q CB 0.192 28.946 28.738 0.026 0.000 1.166 178 Q HN 1.003 nan 8.270 nan 0.000 0.381 179 G N 2.945 111.825 108.800 0.132 0.000 2.179 179 G HA2 -0.215 3.745 3.960 0.001 0.000 0.260 179 G HA3 -0.215 3.745 3.960 0.001 0.000 0.260 179 G C -0.236 174.731 174.900 0.111 0.000 0.977 179 G CA 0.309 45.483 45.100 0.124 0.000 0.641 179 G HN 0.526 nan 8.290 nan 0.000 0.533 180 K N 0.272 120.734 120.400 0.103 0.000 2.139 180 K HA 0.891 5.211 4.320 0.001 0.000 0.243 180 K C 0.092 176.628 176.600 -0.108 0.000 0.983 180 K CA 0.110 56.419 56.287 0.036 0.000 0.890 180 K CB 1.902 34.441 32.500 0.064 0.000 1.090 180 K HN 0.942 nan 8.250 nan 0.000 0.445 181 A N 1.018 123.772 122.820 -0.110 0.000 2.486 181 A HA 0.527 4.848 4.320 0.001 0.000 0.300 181 A C -1.517 176.031 177.584 -0.060 0.000 1.048 181 A CA -0.869 51.079 52.037 -0.149 0.000 0.696 181 A CB 0.500 19.498 19.000 -0.004 0.000 1.278 181 A HN 0.661 nan 8.150 nan 0.000 0.405 182 W N 1.813 123.211 121.300 0.162 0.000 2.231 182 W HA 0.200 4.861 4.660 0.001 0.000 0.341 182 W C -0.014 176.644 176.519 0.231 0.000 1.298 182 W CA -0.025 57.442 57.345 0.204 0.000 1.266 182 W CB 0.479 30.069 29.460 0.217 0.000 1.172 182 W HN 0.588 nan 8.180 nan 0.000 0.568 183 D N 1.168 121.882 120.400 0.523 0.000 2.361 183 D HA 0.066 4.707 4.640 0.001 0.000 0.239 183 D C -0.501 176.066 176.300 0.444 0.000 1.200 183 D CA 0.306 54.545 54.000 0.398 0.000 0.915 183 D CB 0.646 41.652 40.800 0.344 0.000 1.170 183 D HN 0.383 nan 8.370 nan 0.000 0.444 184 W N 0.733 122.099 121.300 0.109 0.000 3.372 184 W HA 0.170 4.830 4.660 0.001 0.000 0.315 184 W C -0.984 175.529 176.519 -0.010 0.000 1.223 184 W CA -0.577 56.783 57.345 0.025 0.000 1.202 184 W CB 1.506 31.001 29.460 0.058 0.000 1.367 184 W HN 0.339 nan 8.180 nan 0.000 0.531 185 E N 2.936 122.714 120.200 -0.704 0.000 2.313 185 E HA 0.507 4.858 4.350 0.001 0.000 0.272 185 E C -0.738 174.916 176.600 -1.576 0.000 1.038 185 E CA -0.247 55.104 56.400 -1.749 0.000 0.863 185 E CB 1.665 30.433 29.700 -1.552 0.000 1.060 185 E HN 0.323 nan 8.360 nan 0.000 0.402 186 V N -0.011 119.085 119.914 -1.364 0.000 3.181 186 V HA 0.461 4.582 4.120 0.001 0.000 0.307 186 V C -0.122 175.742 176.094 -0.383 0.000 1.310 186 V CA -1.094 60.732 62.300 -0.789 0.000 1.067 186 V CB 1.089 32.813 31.823 -0.165 0.000 1.081 186 V HN 0.690 nan 8.190 nan 0.000 0.453 187 S N 1.582 117.310 115.700 0.048 0.000 2.558 187 S HA 0.064 4.535 4.470 0.001 0.000 0.291 187 S C 0.953 175.712 174.600 0.265 0.000 1.306 187 S CA 0.542 58.877 58.200 0.226 0.000 1.056 187 S CB -0.099 63.215 63.200 0.191 0.000 0.836 187 S HN 1.326 nan 8.310 nan 0.000 0.504 188 N N 2.969 121.839 118.700 0.284 0.000 2.314 188 N HA 0.061 4.801 4.740 0.001 0.000 0.200 188 N C -0.289 175.313 175.510 0.154 0.000 1.135 188 N CA -0.142 53.095 53.050 0.312 0.000 0.835 188 N CB -0.291 38.406 38.487 0.350 0.000 0.989 188 N HN 0.675 nan 8.380 nan 0.000 0.478 189 E N 0.055 120.317 120.200 0.105 0.000 2.413 189 E HA 0.034 4.384 4.350 0.001 0.000 0.263 189 E C -0.468 175.995 176.600 -0.228 0.000 1.015 189 E CA -0.204 56.083 56.400 -0.188 0.000 0.916 189 E CB 0.103 29.665 29.700 -0.230 0.000 0.947 189 E HN 0.155 nan 8.360 nan 0.000 0.440 190 F N 1.527 121.383 119.950 -0.157 0.000 3.093 190 F HA -0.293 4.235 4.527 0.001 0.000 0.287 190 F C 1.335 177.084 175.800 -0.086 0.000 0.882 190 F CA 1.023 58.914 58.000 -0.182 0.000 1.063 190 F CB -2.158 36.622 39.000 -0.367 0.000 1.097 190 F HN 0.854 nan 8.300 nan 0.000 0.604 191 G N -0.655 108.192 108.800 0.078 0.000 2.990 191 G HA2 -0.382 3.579 3.960 0.001 0.000 0.225 191 G HA3 -0.382 3.579 3.960 0.001 0.000 0.225 191 G C 0.147 175.144 174.900 0.162 0.000 1.304 191 G CA 0.504 45.662 45.100 0.098 0.000 0.816 191 G HN 0.980 nan 8.290 nan 0.000 0.528 192 N N -1.111 117.693 118.700 0.173 0.000 2.578 192 N HA 0.253 4.993 4.740 0.001 0.000 0.282 192 N C -1.039 174.591 175.510 0.201 0.000 1.119 192 N CA -0.437 52.764 53.050 0.253 0.000 0.948 192 N CB 0.791 39.425 38.487 0.244 0.000 1.546 192 N HN 0.340 nan 8.380 nan 0.000 0.525 193 Y N 2.358 122.751 120.300 0.154 0.000 2.746 193 Y HA 0.040 4.591 4.550 0.001 0.000 0.312 193 Y C 1.288 177.290 175.900 0.170 0.000 1.117 193 Y CA -0.386 57.820 58.100 0.176 0.000 1.324 193 Y CB 0.439 39.050 38.460 0.251 0.000 1.173 193 Y HN 0.601 nan 8.280 nan 0.000 0.529 194 D N 0.608 121.140 120.400 0.221 0.000 2.104 194 D HA -0.257 4.384 4.640 0.001 0.000 0.194 194 D C 0.103 176.449 176.300 0.078 0.000 0.994 194 D CA 1.223 55.339 54.000 0.193 0.000 0.830 194 D CB -0.163 40.819 40.800 0.303 0.000 0.959 194 D HN 0.326 nan 8.370 nan 0.000 0.452 195 Y N 0.399 120.558 120.300 -0.236 0.000 2.359 195 Y HA 0.301 4.851 4.550 0.001 0.000 0.334 195 Y C 0.601 176.429 175.900 -0.120 0.000 1.058 195 Y CA -0.345 57.613 58.100 -0.237 0.000 1.244 195 Y CB 0.940 39.052 38.460 -0.580 0.000 1.187 195 Y HN -0.034 nan 8.280 nan 0.000 0.510 196 L N 5.988 126.541 121.223 -1.117 0.000 2.675 196 L HA 0.470 4.811 4.340 0.001 0.000 0.178 196 L C -0.377 175.978 176.870 -0.858 0.000 1.135 196 L CA 0.801 55.127 54.840 -0.857 0.000 0.855 196 L CB 0.262 41.736 42.059 -0.975 0.000 1.235 196 L HN 0.712 nan 8.230 nan 0.000 0.499 197 M N -4.291 114.748 119.600 -0.935 0.000 2.949 197 M HA 0.373 4.854 4.480 0.001 0.000 0.270 197 M C -0.647 175.456 176.300 -0.327 0.000 1.221 197 M CA -0.783 54.164 55.300 -0.589 0.000 0.818 197 M CB 1.453 33.669 32.600 -0.640 0.000 1.635 197 M HN 0.125 nan 8.290 nan 0.000 0.492 198 Y N -0.537 119.726 120.300 -0.063 0.000 2.896 198 Y HA -0.169 4.382 4.550 0.001 0.000 0.464 198 Y C 0.486 176.485 175.900 0.165 0.000 1.198 198 Y CA 1.039 59.157 58.100 0.030 0.000 2.486 198 Y CB -1.802 36.623 38.460 -0.059 0.000 1.234 198 Y HN 1.116 nan 8.280 nan 0.000 0.634 199 A N 1.140 124.128 122.820 0.280 0.000 2.276 199 A HA 0.475 4.796 4.320 0.001 0.000 0.300 199 A C -0.721 176.971 177.584 0.181 0.000 1.235 199 A CA 0.105 52.155 52.037 0.022 0.000 0.867 199 A CB 0.263 18.828 19.000 -0.726 0.000 1.137 199 A HN 0.452 nan 8.150 nan 0.000 0.527 200 D N 2.711 123.353 120.400 0.402 0.000 2.317 200 D HA 0.342 4.982 4.640 0.001 0.000 0.252 200 D C 0.067 176.709 176.300 0.569 0.000 1.174 200 D CA -0.021 54.250 54.000 0.451 0.000 0.866 200 D CB 0.304 41.427 40.800 0.538 0.000 1.127 200 D HN 0.469 nan 8.370 nan 0.000 0.467 201 I N 2.883 123.688 120.570 0.391 0.000 2.618 201 I HA -0.012 4.158 4.170 0.001 0.000 0.284 201 I C 0.509 176.590 176.117 -0.060 0.000 1.146 201 I CA 0.132 61.495 61.300 0.105 0.000 1.425 201 I CB 0.535 38.384 38.000 -0.251 0.000 1.383 201 I HN 0.422 nan 8.210 nan 0.000 0.562 202 D N 6.403 126.748 120.400 -0.091 0.000 2.393 202 D HA 0.063 4.704 4.640 0.001 0.000 0.232 202 D C 0.124 176.308 176.300 -0.194 0.000 1.192 202 D CA -0.087 53.909 54.000 -0.007 0.000 0.882 202 D CB 0.352 41.222 40.800 0.118 0.000 1.038 202 D HN 0.275 nan 8.370 nan 0.000 0.499 203 Y N 1.657 121.984 120.300 0.045 0.000 2.477 203 Y HA 0.080 4.630 4.550 0.001 0.000 0.303 203 Y C 1.312 177.223 175.900 0.019 0.000 1.202 203 Y CA -0.001 58.046 58.100 -0.087 0.000 1.282 203 Y CB 0.355 38.676 38.460 -0.231 0.000 1.071 203 Y HN 0.404 nan 8.280 nan 0.000 0.510 204 D N -1.859 118.640 120.400 0.166 0.000 2.346 204 D HA -0.081 4.560 4.640 0.001 0.000 0.206 204 D C 0.501 176.869 176.300 0.113 0.000 1.001 204 D CA 0.530 54.618 54.000 0.148 0.000 0.871 204 D CB -0.022 40.860 40.800 0.135 0.000 0.943 204 D HN 0.245 nan 8.370 nan 0.000 0.518 205 H N 1.400 120.490 119.070 0.033 0.000 2.800 205 H HA 0.084 4.641 4.556 0.001 0.000 0.291 205 H C -1.635 173.712 175.328 0.032 0.000 1.076 205 H CA -1.529 54.536 56.048 0.029 0.000 1.452 205 H CB 1.834 31.615 29.762 0.030 0.000 1.461 205 H HN -0.169 nan 8.280 nan 0.000 0.488 206 P HA -0.152 nan 4.420 nan 0.000 0.216 206 P C 0.931 178.346 177.300 0.190 0.000 1.153 206 P CA 1.143 64.297 63.100 0.090 0.000 0.858 206 P CB 0.521 32.218 31.700 -0.006 0.000 0.789 207 D N -1.196 119.434 120.400 0.384 0.000 2.144 207 D HA -0.084 4.556 4.640 0.001 0.000 0.200 207 D C 2.000 178.336 176.300 0.059 0.000 0.978 207 D CA 0.842 55.017 54.000 0.292 0.000 0.833 207 D CB -0.717 40.343 40.800 0.433 0.000 0.961 207 D HN -0.003 nan 8.370 nan 0.000 0.470 208 V N 0.534 120.462 119.914 0.024 0.000 2.307 208 V HA -0.182 3.939 4.120 0.001 0.000 0.245 208 V C 2.651 178.676 176.094 -0.115 0.000 1.045 208 V CA 0.885 63.016 62.300 -0.282 0.000 1.024 208 V CB -0.402 31.237 31.823 -0.306 0.000 0.651 208 V HN 0.047 nan 8.190 nan 0.000 0.449 209 V N 0.503 120.444 119.914 0.045 0.000 2.282 209 V HA -0.320 3.800 4.120 0.001 0.000 0.249 209 V C 2.726 178.957 176.094 0.228 0.000 1.057 209 V CA 2.321 64.744 62.300 0.204 0.000 1.032 209 V CB -1.164 30.814 31.823 0.259 0.000 0.645 209 V HN 0.572 nan 8.190 nan 0.000 0.447 210 A N -0.180 122.704 122.820 0.107 0.000 1.902 210 A HA -0.242 4.078 4.320 0.001 0.000 0.217 210 A C 2.200 179.789 177.584 0.008 0.000 1.181 210 A CA 2.009 54.079 52.037 0.055 0.000 0.623 210 A CB -0.499 18.534 19.000 0.055 0.000 0.818 210 A HN 0.578 nan 8.150 nan 0.000 0.443 211 E N 0.278 120.407 120.200 -0.119 0.000 2.072 211 E HA -0.133 4.217 4.350 0.001 0.000 0.191 211 E C 1.671 178.276 176.600 0.008 0.000 0.985 211 E CA 1.247 57.497 56.400 -0.249 0.000 0.801 211 E CB -0.280 28.818 29.700 -1.003 0.000 0.750 211 E HN 0.445 nan 8.360 nan 0.000 0.452 212 I N 0.833 121.481 120.570 0.130 0.000 2.394 212 I HA -0.165 4.005 4.170 0.001 0.000 0.251 212 I C 2.047 178.553 176.117 0.648 0.000 1.136 212 I CA 1.155 62.705 61.300 0.415 0.000 1.425 212 I CB -0.775 37.513 38.000 0.480 0.000 1.079 212 I HN 0.171 nan 8.210 nan 0.000 0.425 213 K N 0.385 121.035 120.400 0.417 0.000 2.057 213 K HA -0.163 4.158 4.320 0.001 0.000 0.206 213 K C 2.245 178.876 176.600 0.052 0.000 1.050 213 K CA 1.022 57.343 56.287 0.056 0.000 0.935 213 K CB -0.143 32.076 32.500 -0.470 0.000 0.715 213 K HN 0.173 nan 8.250 nan 0.000 0.439 214 R N 0.224 120.801 120.500 0.129 0.000 2.081 214 R HA -0.199 4.142 4.340 0.001 0.000 0.235 214 R C 2.102 178.587 176.300 0.308 0.000 1.131 214 R CA 1.772 58.002 56.100 0.216 0.000 0.960 214 R CB -0.383 30.033 30.300 0.192 0.000 0.856 214 R HN 0.368 nan 8.270 nan 0.000 0.436 215 W N 1.065 122.479 121.300 0.190 0.000 2.363 215 W HA -0.014 4.647 4.660 0.001 0.000 0.296 215 W C 1.823 178.513 176.519 0.285 0.000 1.212 215 W CA 1.830 59.257 57.345 0.136 0.000 1.260 215 W CB -0.719 28.640 29.460 -0.168 0.000 1.131 215 W HN 0.198 nan 8.180 nan 0.000 0.530 216 G N -0.075 108.767 108.800 0.070 0.000 2.440 216 G HA2 -0.370 3.591 3.960 0.001 0.000 0.218 216 G HA3 -0.370 3.591 3.960 0.001 0.000 0.218 216 G C 1.521 176.305 174.900 -0.194 0.000 1.154 216 G CA 2.422 47.419 45.100 -0.173 0.000 0.767 216 G HN 0.396 nan 8.290 nan 0.000 0.552 217 T N -2.889 111.629 114.554 -0.060 0.000 2.821 217 T HA -0.180 4.170 4.350 0.001 0.000 0.267 217 T C 2.055 176.761 174.700 0.010 0.000 1.046 217 T CA 1.331 63.421 62.100 -0.016 0.000 1.139 217 T CB -0.451 68.445 68.868 0.047 0.000 0.871 217 T HN 0.440 nan 8.240 nan 0.000 0.454 218 W N 0.816 122.059 121.300 -0.094 0.000 2.355 218 W HA -0.123 4.537 4.660 0.001 0.000 0.309 218 W C 2.138 178.592 176.519 -0.110 0.000 1.206 218 W CA 1.013 58.326 57.345 -0.053 0.000 1.284 218 W CB -0.671 28.835 29.460 0.077 0.000 1.145 218 W HN 0.259 nan 8.180 nan 0.000 0.502 219 Y N 1.287 121.347 120.300 -0.399 0.000 2.145 219 Y HA -0.191 4.359 4.550 0.001 0.000 0.286 219 Y C 2.330 178.014 175.900 -0.359 0.000 1.145 219 Y CA 2.584 60.371 58.100 -0.522 0.000 1.148 219 Y CB -1.227 36.763 38.460 -0.783 0.000 0.981 219 Y HN 0.011 nan 8.280 nan 0.000 0.507 220 A N 0.152 122.852 122.820 -0.200 0.000 1.902 220 A HA -0.233 4.088 4.320 0.001 0.000 0.217 220 A C 2.080 179.490 177.584 -0.289 0.000 1.181 220 A CA 2.039 53.936 52.037 -0.233 0.000 0.623 220 A CB -0.990 17.980 19.000 -0.051 0.000 0.818 220 A HN 0.698 nan 8.150 nan 0.000 0.443 221 N N -1.087 117.442 118.700 -0.285 0.000 2.171 221 N HA -0.119 4.622 4.740 0.001 0.000 0.184 221 N C 1.812 177.101 175.510 -0.369 0.000 1.021 221 N CA 1.117 54.001 53.050 -0.276 0.000 0.854 221 N CB -0.108 38.251 38.487 -0.214 0.000 0.994 221 N HN 0.531 nan 8.380 nan 0.000 0.426 222 E N 0.999 120.834 120.200 -0.608 0.000 2.110 222 E HA -0.041 4.310 4.350 0.001 0.000 0.193 222 E C 1.258 177.600 176.600 -0.431 0.000 0.988 222 E CA 1.002 57.007 56.400 -0.659 0.000 0.804 222 E CB 0.079 29.029 29.700 -1.250 0.000 0.745 222 E HN 0.334 nan 8.360 nan 0.000 0.458 223 L N -0.286 120.686 121.223 -0.419 0.000 2.693 223 L HA 0.172 4.513 4.340 0.001 0.000 0.235 223 L C 0.026 176.737 176.870 -0.266 0.000 1.127 223 L CA -0.121 54.515 54.840 -0.339 0.000 0.914 223 L CB 0.307 42.130 42.059 -0.394 0.000 1.193 223 L HN 0.005 nan 8.230 nan 0.000 0.502 224 Q N 0.923 120.582 119.800 -0.234 0.000 2.463 224 Q HA -0.164 4.177 4.340 0.001 0.000 0.299 224 Q C -0.266 175.683 176.000 -0.086 0.000 1.353 224 Q CA 0.778 56.507 55.803 -0.123 0.000 0.828 224 Q CB -2.030 26.703 28.738 -0.010 0.000 1.157 224 Q HN 0.470 nan 8.270 nan 0.000 0.436 225 L N 0.068 121.157 121.223 -0.225 0.000 2.452 225 L HA 0.084 4.425 4.340 0.001 0.000 0.267 225 L C 1.475 178.236 176.870 -0.180 0.000 1.188 225 L CA 0.203 54.899 54.840 -0.240 0.000 0.821 225 L CB 0.283 42.071 42.059 -0.451 0.000 1.102 225 L HN 0.067 nan 8.230 nan 0.000 0.470 226 D N 0.714 121.077 120.400 -0.062 0.000 2.407 226 D HA 0.243 4.884 4.640 0.001 0.000 0.208 226 D C 0.577 176.890 176.300 0.021 0.000 1.083 226 D CA 0.369 54.380 54.000 0.020 0.000 0.844 226 D CB 1.578 42.473 40.800 0.158 0.000 0.967 226 D HN 0.723 nan 8.370 nan 0.000 0.506 227 G N -0.033 108.679 108.800 -0.147 0.000 2.428 227 G HA2 0.451 4.412 3.960 0.001 0.000 0.304 227 G HA3 0.451 4.412 3.960 0.001 0.000 0.304 227 G C -1.972 172.562 174.900 -0.610 0.000 1.303 227 G CA -0.795 44.065 45.100 -0.400 0.000 0.825 227 G HN -0.037 nan 8.290 nan 0.000 0.484 228 F N -0.505 119.403 119.950 -0.071 0.000 2.626 228 F HA 0.788 5.315 4.527 0.001 0.000 0.311 228 F C 0.047 175.818 175.800 -0.048 0.000 1.088 228 F CA -0.991 57.052 58.000 0.072 0.000 0.949 228 F CB 2.466 41.575 39.000 0.182 0.000 1.322 228 F HN 0.418 nan 8.300 nan 0.000 0.461 229 R N 2.791 123.425 120.500 0.223 0.000 2.439 229 R HA 0.578 4.919 4.340 0.001 0.000 0.310 229 R C -1.981 174.356 176.300 0.061 0.000 0.955 229 R CA -0.436 55.631 56.100 -0.055 0.000 0.853 229 R CB 1.073 31.037 30.300 -0.560 0.000 1.171 229 R HN 0.816 nan 8.270 nan 0.000 0.449 230 L N 3.599 124.832 121.223 0.016 0.000 2.275 230 L HA 0.294 4.635 4.340 0.001 0.000 0.288 230 L C 0.227 177.141 176.870 0.073 0.000 1.046 230 L CA -0.747 54.094 54.840 0.002 0.000 0.805 230 L CB 1.306 43.308 42.059 -0.095 0.000 1.193 230 L HN 0.550 nan 8.230 nan 0.000 0.426 231 D N 2.965 123.435 120.400 0.117 0.000 2.256 231 D HA 0.422 5.063 4.640 0.001 0.000 0.250 231 D C 0.605 176.963 176.300 0.096 0.000 1.093 231 D CA 0.288 54.390 54.000 0.171 0.000 0.882 231 D CB 1.280 42.268 40.800 0.313 0.000 1.185 231 D HN 0.741 nan 8.370 nan 0.000 0.437 232 A N 2.621 125.493 122.820 0.087 0.000 2.640 232 A HA -0.183 4.137 4.320 0.001 0.000 0.300 232 A C 1.509 179.101 177.584 0.013 0.000 1.499 232 A CA 1.006 53.095 52.037 0.088 0.000 0.759 232 A CB -2.297 16.814 19.000 0.185 0.000 1.048 232 A HN 1.074 nan 8.150 nan 0.000 0.450 233 V N -1.340 118.519 119.914 -0.091 0.000 2.913 233 V HA -0.211 3.909 4.120 0.001 0.000 0.260 233 V C 2.075 178.065 176.094 -0.174 0.000 1.098 233 V CA 2.306 64.549 62.300 -0.095 0.000 1.121 233 V CB -0.789 30.961 31.823 -0.122 0.000 0.714 233 V HN 0.954 nan 8.190 nan 0.000 0.487 234 K N -0.416 119.621 120.400 -0.605 0.000 2.439 234 K HA -0.094 4.226 4.320 0.001 0.000 0.197 234 K C 1.452 177.771 176.600 -0.469 0.000 1.041 234 K CA 1.430 57.266 56.287 -0.752 0.000 0.970 234 K CB -0.451 31.180 32.500 -1.450 0.000 0.773 234 K HN 0.645 nan 8.250 nan 0.000 0.479 235 H N 0.288 119.289 119.070 -0.116 0.000 2.549 235 H HA 0.330 4.887 4.556 0.001 0.000 0.279 235 H C -0.059 175.302 175.328 0.055 0.000 1.018 235 H CA -0.108 55.896 56.048 -0.074 0.000 1.175 235 H CB 0.307 29.963 29.762 -0.176 0.000 1.485 235 H HN 0.130 nan 8.280 nan 0.000 0.543 236 I N 1.372 122.050 120.570 0.179 0.000 2.465 236 I HA 0.121 4.292 4.170 0.001 0.000 0.291 236 I C 0.389 176.624 176.117 0.197 0.000 1.014 236 I CA -1.002 60.413 61.300 0.192 0.000 1.093 236 I CB 2.679 40.755 38.000 0.127 0.000 1.267 236 I HN -0.182 nan 8.210 nan 0.000 0.431 237 K N 4.745 125.228 120.400 0.137 0.000 2.441 237 K HA -0.079 4.241 4.320 0.001 0.000 0.273 237 K C 0.369 177.098 176.600 0.215 0.000 1.090 237 K CA 0.315 56.648 56.287 0.076 0.000 1.158 237 K CB 0.298 32.894 32.500 0.160 0.000 0.847 237 K HN 0.407 nan 8.250 nan 0.000 0.483 238 F N 2.201 122.176 119.950 0.041 0.000 2.126 238 F HA -0.189 4.339 4.527 0.001 0.000 0.299 238 F C 2.401 178.186 175.800 -0.025 0.000 1.096 238 F CA 1.003 59.015 58.000 0.020 0.000 1.255 238 F CB -1.072 37.887 39.000 -0.068 0.000 0.997 238 F HN 0.557 nan 8.300 nan 0.000 0.479 239 S N 0.105 115.910 115.700 0.175 0.000 2.382 239 S HA -0.204 4.267 4.470 0.001 0.000 0.228 239 S C 1.901 176.564 174.600 0.105 0.000 1.027 239 S CA 1.103 59.366 58.200 0.106 0.000 0.991 239 S CB -0.769 62.492 63.200 0.102 0.000 0.823 239 S HN 0.373 nan 8.310 nan 0.000 0.469 240 F N 2.361 122.331 119.950 0.032 0.000 2.113 240 F HA -0.023 4.504 4.527 0.001 0.000 0.297 240 F C 1.749 177.552 175.800 0.006 0.000 1.103 240 F CA 1.139 59.133 58.000 -0.009 0.000 1.248 240 F CB -0.504 38.400 39.000 -0.161 0.000 0.999 240 F HN 0.084 nan 8.300 nan 0.000 0.475 241 L N 0.169 121.287 121.223 -0.176 0.000 2.042 241 L HA -0.232 4.109 4.340 0.001 0.000 0.210 241 L C 2.800 179.588 176.870 -0.137 0.000 1.076 241 L CA 1.749 56.462 54.840 -0.211 0.000 0.749 241 L CB -0.795 41.286 42.059 0.035 0.000 0.893 241 L HN 0.132 nan 8.230 nan 0.000 0.432 242 R N 0.344 120.809 120.500 -0.058 0.000 2.083 242 R HA -0.205 4.135 4.340 0.001 0.000 0.237 242 R C 1.848 178.112 176.300 -0.059 0.000 1.137 242 R CA 2.223 58.304 56.100 -0.032 0.000 0.951 242 R CB -0.242 30.030 30.300 -0.047 0.000 0.851 242 R HN 0.330 nan 8.270 nan 0.000 0.434 243 D N -0.634 119.706 120.400 -0.100 0.000 2.144 243 D HA -0.186 4.454 4.640 0.001 0.000 0.199 243 D C 1.401 177.629 176.300 -0.120 0.000 0.984 243 D CA 1.029 54.976 54.000 -0.088 0.000 0.834 243 D CB -0.471 40.293 40.800 -0.059 0.000 0.955 243 D HN 0.385 nan 8.370 nan 0.000 0.465 244 W N 1.363 122.360 121.300 -0.505 0.000 2.355 244 W HA -0.208 4.453 4.660 0.001 0.000 0.309 244 W C 2.136 178.517 176.519 -0.231 0.000 1.206 244 W CA 1.247 58.309 57.345 -0.472 0.000 1.284 244 W CB -0.340 28.648 29.460 -0.788 0.000 1.145 244 W HN -0.240 nan 8.180 nan 0.000 0.502 245 V N 1.605 121.539 119.914 0.032 0.000 2.287 245 V HA -0.378 3.742 4.120 0.001 0.000 0.248 245 V C 2.214 178.231 176.094 -0.127 0.000 1.053 245 V CA 2.320 64.588 62.300 -0.054 0.000 1.027 245 V CB -1.069 30.744 31.823 -0.018 0.000 0.646 245 V HN 0.246 nan 8.190 nan 0.000 0.447 246 N N -0.453 118.199 118.700 -0.080 0.000 2.120 246 N HA -0.190 4.551 4.740 0.001 0.000 0.188 246 N C 1.807 177.256 175.510 -0.102 0.000 1.024 246 N CA 1.862 54.870 53.050 -0.070 0.000 0.852 246 N CB -0.534 37.932 38.487 -0.036 0.000 1.003 246 N HN 0.736 nan 8.380 nan 0.000 0.424 247 H N 0.715 119.657 119.070 -0.212 0.000 2.290 247 H HA -0.009 4.547 4.556 0.001 0.000 0.298 247 H C 1.862 177.025 175.328 -0.275 0.000 1.087 247 H CA 1.873 57.786 56.048 -0.225 0.000 1.291 247 H CB -0.149 29.461 29.762 -0.253 0.000 1.369 247 H HN -0.085 nan 8.280 nan 0.000 0.492 248 V N 0.779 120.482 119.914 -0.351 0.000 2.407 248 V HA -0.223 3.898 4.120 0.001 0.000 0.248 248 V C 2.508 178.462 176.094 -0.233 0.000 1.055 248 V CA 2.142 64.226 62.300 -0.359 0.000 1.049 248 V CB -0.479 31.027 31.823 -0.527 0.000 0.662 248 V HN 0.403 nan 8.190 nan 0.000 0.455 249 R N -0.180 120.208 120.500 -0.186 0.000 2.075 249 R HA -0.139 4.202 4.340 0.001 0.000 0.232 249 R C 2.374 178.588 176.300 -0.143 0.000 1.126 249 R CA 1.588 57.612 56.100 -0.126 0.000 0.963 249 R CB -0.267 29.981 30.300 -0.088 0.000 0.858 249 R HN 0.607 nan 8.270 nan 0.000 0.435 250 E N 0.394 120.487 120.200 -0.179 0.000 2.051 250 E HA -0.171 4.180 4.350 0.001 0.000 0.192 250 E C 1.866 178.349 176.600 -0.196 0.000 0.991 250 E CA 0.986 57.282 56.400 -0.174 0.000 0.799 250 E CB 0.137 29.726 29.700 -0.186 0.000 0.748 250 E HN 0.145 nan 8.360 nan 0.000 0.449 251 K N 0.014 120.242 120.400 -0.285 0.000 2.155 251 K HA -0.064 4.257 4.320 0.001 0.000 0.203 251 K C 2.283 178.792 176.600 -0.151 0.000 1.052 251 K CA 1.575 57.719 56.287 -0.239 0.000 0.948 251 K CB -0.444 31.861 32.500 -0.324 0.000 0.728 251 K HN 0.286 nan 8.250 nan 0.000 0.448 252 T N -3.045 111.422 114.554 -0.145 0.000 3.051 252 T HA 0.156 4.507 4.350 0.001 0.000 0.255 252 T C 1.494 176.136 174.700 -0.096 0.000 1.085 252 T CA 0.781 62.815 62.100 -0.111 0.000 1.109 252 T CB 0.079 68.880 68.868 -0.111 0.000 0.921 252 T HN 0.298 nan 8.240 nan 0.000 0.488 253 G N 1.609 110.351 108.800 -0.097 0.000 2.155 253 G HA2 -0.263 3.698 3.960 0.001 0.000 0.257 253 G HA3 -0.263 3.698 3.960 0.001 0.000 0.257 253 G C -0.037 174.821 174.900 -0.071 0.000 0.983 253 G CA 0.526 45.579 45.100 -0.079 0.000 0.676 253 G HN 0.693 nan 8.290 nan 0.000 0.528 254 K N -0.517 119.837 120.400 -0.077 0.000 2.139 254 K HA 0.513 4.833 4.320 0.001 0.000 0.243 254 K C 1.142 177.711 176.600 -0.052 0.000 0.983 254 K CA -0.222 56.025 56.287 -0.067 0.000 0.890 254 K CB 1.513 33.964 32.500 -0.083 0.000 1.090 254 K HN 0.133 nan 8.250 nan 0.000 0.445 255 E N 1.409 121.591 120.200 -0.031 0.000 2.077 255 E HA -0.147 4.203 4.350 0.001 0.000 0.193 255 E C -0.270 176.328 176.600 -0.004 0.000 0.989 255 E CA 0.869 57.266 56.400 -0.005 0.000 0.800 255 E CB 0.159 29.875 29.700 0.026 0.000 0.746 255 E HN 0.440 nan 8.360 nan 0.000 0.452 256 M N 0.466 120.053 119.600 -0.021 0.000 2.852 256 M HA -0.236 4.245 4.480 0.001 0.000 0.176 256 M C -0.467 175.810 176.300 -0.039 0.000 1.160 256 M CA 0.489 55.749 55.300 -0.067 0.000 0.702 256 M CB -2.565 29.997 32.600 -0.063 0.000 1.193 256 M HN 0.242 nan 8.290 nan 0.000 0.775 257 F N 1.359 121.227 119.950 -0.137 0.000 2.607 257 F HA 0.270 4.797 4.527 0.001 0.000 0.374 257 F C 0.531 176.175 175.800 -0.261 0.000 1.104 257 F CA 1.025 58.928 58.000 -0.160 0.000 1.296 257 F CB 0.642 39.550 39.000 -0.153 0.000 1.085 257 F HN 0.367 nan 8.300 nan 0.000 0.584 258 T N 6.297 120.197 114.554 -1.089 0.000 2.916 258 T HA 0.513 4.864 4.350 0.001 0.000 0.298 258 T C -1.311 172.904 174.700 -0.808 0.000 1.031 258 T CA -0.616 61.089 62.100 -0.658 0.000 0.993 258 T CB 1.661 70.401 68.868 -0.214 0.000 1.045 258 T HN 0.605 nan 8.240 nan 0.000 0.454 259 V N 2.167 121.805 119.914 -0.460 0.000 2.656 259 V HA 0.912 5.032 4.120 0.001 0.000 0.307 259 V C -0.979 174.982 176.094 -0.222 0.000 1.051 259 V CA -0.624 61.454 62.300 -0.371 0.000 0.893 259 V CB 1.446 32.983 31.823 -0.477 0.000 0.999 259 V HN 1.134 nan 8.190 nan 0.000 0.426 260 A N 4.380 127.152 122.820 -0.080 0.000 2.337 260 A HA 0.742 5.062 4.320 0.001 0.000 0.329 260 A C -0.380 177.277 177.584 0.121 0.000 1.146 260 A CA -0.639 51.428 52.037 0.050 0.000 0.800 260 A CB 1.273 20.402 19.000 0.215 0.000 1.220 260 A HN 0.918 nan 8.150 nan 0.000 0.472 261 E N 1.576 121.915 120.200 0.231 0.000 1.993 261 E HA 0.285 4.636 4.350 0.001 0.000 0.271 261 E C -1.726 174.952 176.600 0.130 0.000 1.008 261 E CA -0.164 56.444 56.400 0.347 0.000 0.814 261 E CB 0.387 30.259 29.700 0.287 0.000 1.098 261 E HN 0.594 nan 8.360 nan 0.000 0.407 262 Y N 5.408 125.670 120.300 -0.064 0.000 2.417 262 Y HA 0.164 4.715 4.550 0.001 0.000 0.336 262 Y C -0.947 174.920 175.900 -0.054 0.000 0.961 262 Y CA -0.912 57.056 58.100 -0.220 0.000 1.215 262 Y CB 0.597 38.745 38.460 -0.519 0.000 1.120 262 Y HN 0.574 nan 8.280 nan 0.000 0.499 263 W N 7.697 128.946 121.300 -0.085 0.000 2.433 263 W HA 0.393 5.053 4.660 0.000 0.000 0.331 263 W C -1.028 175.578 176.519 0.145 0.000 1.110 263 W CA 0.024 57.404 57.345 0.059 0.000 1.450 263 W CB 1.073 30.530 29.460 -0.004 0.000 1.348 263 W HN 0.521 nan 8.180 nan 0.000 0.415 264 S N 4.688 120.345 115.700 -0.071 0.000 2.546 264 S HA 0.177 4.647 4.470 0.001 0.000 0.272 264 S C -0.126 174.448 174.600 -0.043 0.000 1.140 264 S CA -0.555 57.688 58.200 0.072 0.000 0.920 264 S CB 1.083 64.426 63.200 0.238 0.000 1.083 264 S HN 0.411 nan 8.310 nan 0.000 0.476 265 Y N 3.190 123.418 120.300 -0.119 0.000 2.457 265 Y HA 0.228 4.779 4.550 0.001 0.000 0.292 265 Y C 0.669 176.507 175.900 -0.102 0.000 1.125 265 Y CA 1.043 59.041 58.100 -0.171 0.000 1.254 265 Y CB 0.185 38.495 38.460 -0.251 0.000 1.012 265 Y HN 0.721 nan 8.280 nan 0.000 0.555 266 D N 0.431 120.860 120.400 0.048 0.000 2.316 266 D HA 0.049 4.690 4.640 0.001 0.000 0.245 266 D C 1.015 177.277 176.300 -0.064 0.000 1.171 266 D CA -0.106 53.893 54.000 -0.003 0.000 0.856 266 D CB 1.109 41.942 40.800 0.055 0.000 1.090 266 D HN 0.223 nan 8.370 nan 0.000 0.476 267 L N 4.591 125.759 121.223 -0.092 0.000 2.079 267 L HA 0.086 4.427 4.340 0.001 0.000 0.210 267 L C 2.048 178.876 176.870 -0.070 0.000 1.081 267 L CA 2.289 57.077 54.840 -0.086 0.000 0.752 267 L CB -0.810 41.206 42.059 -0.071 0.000 0.896 267 L HN 0.629 nan 8.230 nan 0.000 0.433 268 G N -0.942 107.831 108.800 -0.045 0.000 2.440 268 G HA2 -0.305 3.655 3.960 0.001 0.000 0.218 268 G HA3 -0.305 3.655 3.960 0.001 0.000 0.218 268 G C 1.599 176.458 174.900 -0.068 0.000 1.154 268 G CA 0.869 45.949 45.100 -0.033 0.000 0.767 268 G HN 0.644 nan 8.290 nan 0.000 0.552 269 A N 0.325 123.098 122.820 -0.078 0.000 1.930 269 A HA 0.158 4.479 4.320 0.001 0.000 0.217 269 A C 2.434 179.763 177.584 -0.426 0.000 1.175 269 A CA 1.186 53.140 52.037 -0.139 0.000 0.627 269 A CB -0.314 18.684 19.000 -0.004 0.000 0.815 269 A HN 0.364 nan 8.150 nan 0.000 0.443 270 L N -0.740 120.243 121.223 -0.399 0.000 2.056 270 L HA -0.164 4.177 4.340 0.001 0.000 0.207 270 L C 2.544 179.204 176.870 -0.351 0.000 1.078 270 L CA 1.431 55.983 54.840 -0.480 0.000 0.749 270 L CB -0.535 41.355 42.059 -0.282 0.000 0.901 270 L HN 0.443 nan 8.230 nan 0.000 0.433 271 E N -0.056 120.009 120.200 -0.224 0.000 2.150 271 E HA -0.228 4.123 4.350 0.001 0.000 0.193 271 E C 1.758 178.219 176.600 -0.232 0.000 0.985 271 E CA 1.217 57.505 56.400 -0.187 0.000 0.814 271 E CB -0.154 29.538 29.700 -0.014 0.000 0.752 271 E HN 0.425 nan 8.360 nan 0.000 0.466 272 N N 0.547 119.128 118.700 -0.198 0.000 2.106 272 N HA -0.228 4.512 4.740 0.001 0.000 0.188 272 N C 1.746 177.083 175.510 -0.288 0.000 1.029 272 N CA 1.128 54.079 53.050 -0.165 0.000 0.848 272 N CB -0.295 38.159 38.487 -0.055 0.000 1.007 272 N HN 0.168 nan 8.380 nan 0.000 0.423 273 Y N 0.798 120.755 120.300 -0.572 0.000 2.165 273 Y HA -0.098 4.453 4.550 0.001 0.000 0.286 273 Y C 1.924 177.405 175.900 -0.699 0.000 1.155 273 Y CA 1.568 59.181 58.100 -0.812 0.000 1.164 273 Y CB -0.375 37.451 38.460 -1.058 0.000 0.978 273 Y HN 0.121 nan 8.280 nan 0.000 0.513 274 L N 0.131 120.947 121.223 -0.679 0.000 2.046 274 L HA -0.262 4.079 4.340 0.001 0.000 0.208 274 L C 2.364 178.454 176.870 -1.300 0.000 1.077 274 L CA 1.863 56.140 54.840 -0.938 0.000 0.747 274 L CB -0.745 40.852 42.059 -0.769 0.000 0.896 274 L HN 0.296 nan 8.230 nan 0.000 0.432 275 N N 0.101 118.203 118.700 -0.997 0.000 2.120 275 N HA -0.187 4.554 4.740 0.001 0.000 0.188 275 N C 1.736 176.927 175.510 -0.531 0.000 1.024 275 N CA 1.289 53.868 53.050 -0.785 0.000 0.852 275 N CB 0.084 38.376 38.487 -0.325 0.000 1.003 275 N HN 0.011 nan 8.380 nan 0.000 0.424 276 K N -0.576 119.559 120.400 -0.443 0.000 2.362 276 K HA 0.008 4.329 4.320 0.001 0.000 0.200 276 K C 1.101 177.496 176.600 -0.341 0.000 1.046 276 K CA 1.271 57.391 56.287 -0.278 0.000 0.952 276 K CB -0.473 31.974 32.500 -0.089 0.000 0.753 276 K HN 0.532 nan 8.250 nan 0.000 0.466 277 T N -1.456 112.748 114.554 -0.584 0.000 3.176 277 T HA 0.126 4.477 4.350 0.001 0.000 0.263 277 T C 0.142 174.610 174.700 -0.388 0.000 1.021 277 T CA -0.514 61.294 62.100 -0.487 0.000 0.905 277 T CB -0.171 68.270 68.868 -0.712 0.000 1.057 277 T HN 0.017 nan 8.240 nan 0.000 0.558 278 N N 1.330 119.790 118.700 -0.401 0.000 2.708 278 N HA -0.216 4.524 4.740 0.001 0.000 0.249 278 N C -0.260 175.190 175.510 -0.099 0.000 1.097 278 N CA 0.911 53.831 53.050 -0.217 0.000 0.710 278 N CB -2.204 36.244 38.487 -0.065 0.000 1.032 278 N HN 0.642 nan 8.380 nan 0.000 0.551 279 F N -2.030 117.773 119.950 -0.245 0.000 3.100 279 F HA -0.290 4.237 4.527 0.001 0.000 0.284 279 F C 1.354 177.040 175.800 -0.190 0.000 0.875 279 F CA 0.987 58.843 58.000 -0.241 0.000 1.039 279 F CB -2.079 36.829 39.000 -0.154 0.000 1.111 279 F HN 0.370 nan 8.300 nan 0.000 0.575 280 N N 0.988 119.642 118.700 -0.077 0.000 2.461 280 N HA -0.069 4.672 4.740 0.001 0.000 0.188 280 N C 0.278 175.819 175.510 0.051 0.000 1.134 280 N CA 1.434 54.492 53.050 0.014 0.000 0.878 280 N CB -0.214 38.295 38.487 0.036 0.000 0.972 280 N HN 0.677 nan 8.380 nan 0.000 0.456 281 H N -3.868 115.129 119.070 -0.122 0.000 2.990 281 H HA 0.533 5.089 4.556 0.001 0.000 0.336 281 H C -1.289 173.944 175.328 -0.158 0.000 1.306 281 H CA -0.821 55.112 56.048 -0.193 0.000 1.118 281 H CB 0.465 30.103 29.762 -0.207 0.000 1.856 281 H HN -0.124 nan 8.280 nan 0.000 0.538 282 S N 0.049 115.658 115.700 -0.153 0.000 2.707 282 S HA 0.583 5.054 4.470 0.001 0.000 0.276 282 S C 0.283 174.821 174.600 -0.103 0.000 1.179 282 S CA -0.207 57.932 58.200 -0.102 0.000 0.992 282 S CB 1.493 64.707 63.200 0.022 0.000 1.030 282 S HN 0.646 nan 8.310 nan 0.000 0.554 283 V N -1.152 118.706 119.914 -0.094 0.000 3.040 283 V HA 0.697 4.818 4.120 0.001 0.000 0.312 283 V C -1.133 174.901 176.094 -0.100 0.000 1.115 283 V CA -1.158 61.082 62.300 -0.100 0.000 0.998 283 V CB 0.873 32.668 31.823 -0.046 0.000 1.042 283 V HN 0.643 nan 8.190 nan 0.000 0.433 284 F N 1.167 121.154 119.950 0.060 0.000 2.471 284 F HA 0.331 4.858 4.527 0.001 0.000 0.353 284 F C 1.098 176.994 175.800 0.160 0.000 1.113 284 F CA 0.154 58.229 58.000 0.125 0.000 1.262 284 F CB 0.452 39.453 39.000 0.002 0.000 1.146 284 F HN 0.655 nan 8.300 nan 0.000 0.578 285 D N 3.354 124.017 120.400 0.439 0.000 2.551 285 D HA 0.098 4.738 4.640 0.001 0.000 0.223 285 D C 1.138 177.508 176.300 0.116 0.000 1.144 285 D CA 0.189 54.303 54.000 0.191 0.000 1.025 285 D CB 0.378 41.246 40.800 0.114 0.000 1.085 285 D HN 0.294 nan 8.370 nan 0.000 0.506 286 V N 4.048 124.002 119.914 0.067 0.000 2.332 286 V HA -0.174 3.946 4.120 0.001 0.000 0.248 286 V C -0.657 175.370 176.094 -0.112 0.000 1.055 286 V CA 1.440 63.662 62.300 -0.130 0.000 1.038 286 V CB -1.104 30.416 31.823 -0.505 0.000 0.651 286 V HN 0.419 nan 8.190 nan 0.000 0.450 287 P HA -0.164 nan 4.420 nan 0.000 0.215 287 P C 1.930 179.064 177.300 -0.276 0.000 1.153 287 P CA 1.201 64.163 63.100 -0.231 0.000 0.853 287 P CB -0.081 31.465 31.700 -0.257 0.000 0.788 288 L N -0.902 120.119 121.223 -0.336 0.000 2.083 288 L HA -0.182 4.159 4.340 0.001 0.000 0.209 288 L C 2.431 178.801 176.870 -0.832 0.000 1.083 288 L CA 1.974 56.458 54.840 -0.594 0.000 0.752 288 L CB -1.508 40.227 42.059 -0.540 0.000 0.899 288 L HN 0.030 nan 8.230 nan 0.000 0.433 289 H N -1.722 116.919 119.070 -0.714 0.000 2.352 289 H HA -0.251 4.306 4.556 0.001 0.000 0.299 289 H C 1.848 176.917 175.328 -0.431 0.000 1.097 289 H CA 2.453 58.093 56.048 -0.681 0.000 1.311 289 H CB -0.468 28.744 29.762 -0.917 0.000 1.377 289 H HN 0.458 nan 8.280 nan 0.000 0.504 290 Y N 0.729 120.781 120.300 -0.414 0.000 2.352 290 Y HA -0.126 4.424 4.550 0.001 0.000 0.292 290 Y C 2.711 178.453 175.900 -0.264 0.000 1.136 290 Y CA 1.350 59.299 58.100 -0.251 0.000 1.227 290 Y CB -0.105 38.400 38.460 0.074 0.000 0.991 290 Y HN 0.400 nan 8.280 nan 0.000 0.545 291 Q N -1.208 118.427 119.800 -0.275 0.000 2.079 291 Q HA -0.151 4.190 4.340 0.001 0.000 0.200 291 Q C 1.887 177.606 176.000 -0.467 0.000 0.974 291 Q CA 1.261 56.862 55.803 -0.336 0.000 0.840 291 Q CB -0.331 28.199 28.738 -0.347 0.000 0.898 291 Q HN 0.423 nan 8.270 nan 0.000 0.430 292 F N 0.032 119.711 119.950 -0.452 0.000 2.102 292 F HA -0.192 4.336 4.527 0.001 0.000 0.298 292 F C 2.338 177.771 175.800 -0.611 0.000 1.105 292 F CA 1.556 59.275 58.000 -0.469 0.000 1.239 292 F CB -1.228 37.590 39.000 -0.305 0.000 0.991 292 F HN 0.260 nan 8.300 nan 0.000 0.474 293 H N -0.053 118.785 119.070 -0.387 0.000 2.321 293 H HA -0.071 4.486 4.556 0.001 0.000 0.300 293 H C 2.172 177.311 175.328 -0.316 0.000 1.087 293 H CA 1.829 57.674 56.048 -0.340 0.000 1.319 293 H CB -0.293 29.281 29.762 -0.314 0.000 1.379 293 H HN 0.104 nan 8.280 nan 0.000 0.501 294 A N 0.969 123.573 122.820 -0.360 0.000 1.883 294 A HA -0.109 4.212 4.320 0.001 0.000 0.217 294 A C 2.649 179.857 177.584 -0.626 0.000 1.186 294 A CA 1.935 53.746 52.037 -0.377 0.000 0.624 294 A CB -1.476 17.408 19.000 -0.193 0.000 0.822 294 A HN 0.650 nan 8.150 nan 0.000 0.444 295 A N 0.219 122.400 122.820 -1.065 0.000 1.902 295 A HA -0.112 4.209 4.320 0.001 0.000 0.217 295 A C 2.498 179.605 177.584 -0.794 0.000 1.181 295 A CA 2.420 53.849 52.037 -1.013 0.000 0.623 295 A CB -0.980 17.293 19.000 -1.210 0.000 0.818 295 A HN 1.100 nan 8.150 nan 0.000 0.443 296 S N -0.516 114.562 115.700 -1.036 0.000 2.453 296 S HA -0.098 4.373 4.470 0.001 0.000 0.231 296 S C 1.550 176.120 174.600 -0.051 0.000 1.005 296 S CA 1.730 59.525 58.200 -0.675 0.000 0.949 296 S CB -0.853 61.944 63.200 -0.672 0.000 0.774 296 S HN 0.770 nan 8.310 nan 0.000 0.510 297 T N -2.005 112.423 114.554 -0.210 0.000 3.054 297 T HA 0.317 4.668 4.350 0.001 0.000 0.255 297 T C 1.141 175.841 174.700 -0.000 0.000 1.035 297 T CA -0.319 61.730 62.100 -0.085 0.000 0.941 297 T CB -0.092 68.629 68.868 -0.246 0.000 1.026 297 T HN 0.423 nan 8.240 nan 0.000 0.533 298 Q N 0.956 120.772 119.800 0.027 0.000 2.204 298 Q HA 0.360 4.701 4.340 0.001 0.000 0.209 298 Q C 1.289 177.345 176.000 0.094 0.000 0.861 298 Q CA -0.145 55.701 55.803 0.073 0.000 0.971 298 Q CB 0.269 29.078 28.738 0.118 0.000 1.095 298 Q HN 0.680 nan 8.270 nan 0.000 0.486 299 G N 0.764 109.620 108.800 0.092 0.000 2.361 299 G HA2 -0.302 3.659 3.960 0.001 0.000 0.294 299 G HA3 -0.302 3.659 3.960 0.001 0.000 0.294 299 G C 0.780 175.703 174.900 0.039 0.000 1.004 299 G CA 0.597 45.700 45.100 0.005 0.000 0.870 299 G HN 0.675 nan 8.290 nan 0.000 0.510 300 G N -2.405 106.488 108.800 0.156 0.000 2.195 300 G HA2 0.080 4.041 3.960 0.001 0.000 0.224 300 G HA3 0.080 4.041 3.960 0.001 0.000 0.224 300 G C 1.579 176.597 174.900 0.196 0.000 0.990 300 G CA 1.043 46.260 45.100 0.195 0.000 0.639 300 G HN 1.845 nan 8.290 nan 0.000 0.514 301 G N -0.497 108.397 108.800 0.157 0.000 2.744 301 G HA2 0.291 4.252 3.960 0.001 0.000 0.211 301 G HA3 0.291 4.252 3.960 0.001 0.000 0.211 301 G C 0.610 175.599 174.900 0.149 0.000 1.143 301 G CA 0.649 45.823 45.100 0.122 0.000 0.788 301 G HN 0.667 nan 8.290 nan 0.000 0.534 302 Y N 1.375 121.721 120.300 0.077 0.000 2.411 302 Y HA 0.236 4.786 4.550 0.000 0.000 0.333 302 Y C -0.085 175.880 175.900 0.108 0.000 1.186 302 Y CA -0.880 57.260 58.100 0.066 0.000 1.381 302 Y CB 0.897 39.379 38.460 0.035 0.000 1.273 302 Y HN -0.038 nan 8.280 nan 0.000 0.546 303 D N 6.567 126.697 120.400 -0.450 0.000 2.393 303 D HA 0.045 4.685 4.640 0.001 0.000 0.232 303 D C 0.754 176.984 176.300 -0.115 0.000 1.192 303 D CA -0.114 53.775 54.000 -0.185 0.000 0.882 303 D CB 0.658 41.340 40.800 -0.197 0.000 1.038 303 D HN 0.655 nan 8.370 nan 0.000 0.499 304 M N 2.940 122.668 119.600 0.215 0.000 2.435 304 M HA -0.125 4.355 4.480 0.001 0.000 0.262 304 M C 1.606 178.151 176.300 0.409 0.000 1.065 304 M CA 0.950 56.481 55.300 0.385 0.000 1.076 304 M CB -0.451 32.377 32.600 0.381 0.000 1.403 304 M HN 0.388 nan 8.290 nan 0.000 0.454 305 R N 0.177 120.860 120.500 0.305 0.000 2.189 305 R HA -0.091 4.249 4.340 0.001 0.000 0.223 305 R C 1.969 178.401 176.300 0.219 0.000 1.092 305 R CA 0.799 57.115 56.100 0.360 0.000 0.989 305 R CB -0.166 30.275 30.300 0.235 0.000 0.876 305 R HN 0.418 nan 8.270 nan 0.000 0.457 306 K N 0.657 121.122 120.400 0.110 0.000 2.280 306 K HA -0.075 4.245 4.320 0.001 0.000 0.202 306 K C 1.738 178.383 176.600 0.076 0.000 1.047 306 K CA 0.778 57.088 56.287 0.039 0.000 0.942 306 K CB -0.052 32.401 32.500 -0.078 0.000 0.739 306 K HN 0.191 nan 8.250 nan 0.000 0.457 307 L N 0.766 122.090 121.223 0.168 0.000 2.261 307 L HA -0.168 4.172 4.340 0.001 0.000 0.216 307 L C 1.788 178.644 176.870 -0.024 0.000 1.114 307 L CA 0.888 55.759 54.840 0.051 0.000 0.777 307 L CB -0.278 41.861 42.059 0.133 0.000 0.910 307 L HN 0.218 nan 8.230 nan 0.000 0.440 308 L N -1.192 119.980 121.223 -0.085 0.000 2.558 308 L HA 0.081 4.421 4.340 0.001 0.000 0.225 308 L C 0.766 177.567 176.870 -0.114 0.000 1.128 308 L CA 0.053 54.788 54.840 -0.175 0.000 0.868 308 L CB -0.229 41.624 42.059 -0.342 0.000 1.006 308 L HN 0.302 nan 8.230 nan 0.000 0.454 309 N N -0.334 118.318 118.700 -0.080 0.000 2.265 309 N HA 0.261 5.001 4.740 0.001 0.000 0.300 309 N C 0.551 176.014 175.510 -0.079 0.000 1.148 309 N CA 0.575 53.581 53.050 -0.074 0.000 0.772 309 N CB 2.318 40.771 38.487 -0.057 0.000 1.434 309 N HN 0.063 nan 8.380 nan 0.000 0.481 310 G N 0.860 109.612 108.800 -0.080 0.000 2.153 310 G HA2 -0.246 3.715 3.960 0.001 0.000 0.252 310 G HA3 -0.246 3.715 3.960 0.001 0.000 0.252 310 G C 0.038 174.868 174.900 -0.117 0.000 0.994 310 G CA 0.938 45.982 45.100 -0.094 0.000 0.698 310 G HN 0.943 nan 8.290 nan 0.000 0.521 311 T N -3.565 110.929 114.554 -0.100 0.000 2.940 311 T HA 0.682 5.032 4.350 0.001 0.000 0.288 311 T C 1.339 176.014 174.700 -0.042 0.000 1.033 311 T CA -0.037 62.003 62.100 -0.100 0.000 1.033 311 T CB 2.231 71.034 68.868 -0.110 0.000 1.079 311 T HN 0.458 nan 8.240 nan 0.000 0.496 312 V N 1.602 121.509 119.914 -0.013 0.000 2.358 312 V HA -0.113 4.008 4.120 0.001 0.000 0.246 312 V C 2.738 178.879 176.094 0.078 0.000 1.047 312 V CA 1.618 63.958 62.300 0.067 0.000 1.035 312 V CB -0.757 31.102 31.823 0.060 0.000 0.658 312 V HN 0.796 nan 8.190 nan 0.000 0.452 313 V N 1.165 121.104 119.914 0.042 0.000 2.594 313 V HA -0.224 3.897 4.120 0.001 0.000 0.253 313 V C 2.707 178.786 176.094 -0.025 0.000 1.069 313 V CA 2.442 64.761 62.300 0.031 0.000 1.082 313 V CB -0.240 31.608 31.823 0.042 0.000 0.680 313 V HN 0.823 nan 8.190 nan 0.000 0.469 314 S N -0.767 114.905 115.700 -0.047 0.000 2.423 314 S HA -0.155 4.316 4.470 0.001 0.000 0.231 314 S C 1.822 176.343 174.600 -0.131 0.000 1.014 314 S CA 1.405 59.551 58.200 -0.090 0.000 0.965 314 S CB -0.262 62.885 63.200 -0.090 0.000 0.785 314 S HN 0.744 nan 8.310 nan 0.000 0.495 315 K N -0.389 119.912 120.400 -0.164 0.000 2.399 315 K HA 0.199 4.519 4.320 0.001 0.000 0.196 315 K C -0.111 176.111 176.600 -0.630 0.000 1.117 315 K CA 0.172 56.237 56.287 -0.370 0.000 0.965 315 K CB 0.398 32.656 32.500 -0.404 0.000 0.983 315 K HN 0.439 nan 8.250 nan 0.000 0.531 316 H N 1.306 120.355 119.070 -0.035 0.000 2.380 316 H HA 0.150 4.706 4.556 0.001 0.000 0.231 316 H C -2.176 173.142 175.328 -0.017 0.000 1.415 316 H CA -1.683 54.347 56.048 -0.030 0.000 1.433 316 H CB 1.064 30.837 29.762 0.018 0.000 1.544 316 H HN -0.000 nan 8.280 nan 0.000 0.503 317 P HA -0.131 nan 4.420 nan 0.000 0.218 317 P C 1.116 178.440 177.300 0.041 0.000 1.146 317 P CA 0.910 64.014 63.100 0.006 0.000 0.813 317 P CB 0.519 32.192 31.700 -0.045 0.000 0.778 318 L N -1.664 119.588 121.223 0.049 0.000 2.607 318 L HA 0.190 4.531 4.340 0.001 0.000 0.228 318 L C 1.524 178.465 176.870 0.120 0.000 1.123 318 L CA 0.296 55.175 54.840 0.066 0.000 0.890 318 L CB -0.143 41.934 42.059 0.029 0.000 1.103 318 L HN -0.197 nan 8.230 nan 0.000 0.468 319 K N 0.360 120.840 120.400 0.133 0.000 2.506 319 K HA 0.247 4.567 4.320 0.001 0.000 0.204 319 K C 0.127 176.797 176.600 0.116 0.000 1.045 319 K CA 0.082 56.445 56.287 0.126 0.000 1.074 319 K CB 1.177 33.744 32.500 0.112 0.000 0.842 319 K HN 0.168 nan 8.250 nan 0.000 0.514 320 S N -0.690 115.101 115.700 0.151 0.000 2.500 320 S HA 0.554 5.025 4.470 0.001 0.000 0.301 320 S C -0.192 174.525 174.600 0.196 0.000 1.092 320 S CA -0.736 57.549 58.200 0.141 0.000 1.030 320 S CB 2.393 65.670 63.200 0.128 0.000 1.031 320 S HN -0.155 nan 8.310 nan 0.000 0.483 321 V N 3.556 123.569 119.914 0.165 0.000 2.347 321 V HA 0.510 4.630 4.120 0.001 0.000 0.280 321 V C 0.537 176.849 176.094 0.362 0.000 1.021 321 V CA -0.468 61.951 62.300 0.198 0.000 0.847 321 V CB 1.194 32.993 31.823 -0.041 0.000 0.990 321 V HN 1.109 nan 8.190 nan 0.000 0.444 322 T N 3.250 118.014 114.554 0.351 0.000 2.909 322 T HA 0.806 5.157 4.350 0.001 0.000 0.286 322 T C -0.647 174.359 174.700 0.510 0.000 1.002 322 T CA -0.431 61.896 62.100 0.379 0.000 1.074 322 T CB 1.237 70.269 68.868 0.274 0.000 0.984 322 T HN 0.613 nan 8.240 nan 0.000 0.495 323 F N -0.356 119.751 119.950 0.261 0.000 2.686 323 F HA 0.702 5.230 4.527 0.001 0.000 0.311 323 F C -0.296 175.631 175.800 0.211 0.000 1.128 323 F CA -1.419 56.713 58.000 0.220 0.000 0.946 323 F CB 0.714 39.837 39.000 0.205 0.000 1.336 323 F HN 0.278 nan 8.300 nan 0.000 0.457 324 V N -0.493 119.460 119.914 0.065 0.000 2.521 324 V HA 0.227 4.348 4.120 0.001 0.000 0.239 324 V C -0.201 175.981 176.094 0.148 0.000 1.053 324 V CA 1.010 63.267 62.300 -0.072 0.000 1.073 324 V CB -0.134 31.373 31.823 -0.526 0.000 0.746 324 V HN 0.799 nan 8.190 nan 0.000 0.476 325 D N -0.687 119.850 120.400 0.228 0.000 2.570 325 D HA 0.455 5.095 4.640 0.001 0.000 0.244 325 D C -1.168 174.916 176.300 -0.360 0.000 1.178 325 D CA -0.202 53.852 54.000 0.090 0.000 0.881 325 D CB 2.692 43.575 40.800 0.139 0.000 1.453 325 D HN 0.396 nan 8.370 nan 0.000 0.447 326 N N -1.625 116.634 118.700 -0.735 0.000 3.439 326 N HA 0.039 4.780 4.740 0.001 0.000 0.313 326 N C 0.728 175.719 175.510 -0.864 0.000 1.598 326 N CA -0.380 51.920 53.050 -1.249 0.000 0.830 326 N CB 0.086 38.162 38.487 -0.684 0.000 1.849 326 N HN 0.383 nan 8.380 nan 0.000 0.598 327 H N -1.637 117.106 119.070 -0.546 0.000 2.521 327 H HA 0.137 4.693 4.556 0.001 0.000 0.286 327 H C -0.388 174.827 175.328 -0.189 0.000 1.034 327 H CA 1.044 57.031 56.048 -0.103 0.000 1.278 327 H CB -0.164 29.675 29.762 0.129 0.000 1.386 327 H HN 0.487 nan 8.280 nan 0.000 0.567 328 D N 0.897 120.793 120.400 -0.840 0.000 2.327 328 D HA -0.052 4.589 4.640 0.001 0.000 0.205 328 D C 1.871 177.842 176.300 -0.549 0.000 0.989 328 D CA 1.733 55.244 54.000 -0.816 0.000 0.873 328 D CB 0.159 40.295 40.800 -1.106 0.000 0.955 328 D HN 0.631 nan 8.370 nan 0.000 0.515 329 T N -1.760 112.549 114.554 -0.409 0.000 3.040 329 T HA 0.035 4.386 4.350 0.001 0.000 0.250 329 T C 0.985 175.650 174.700 -0.060 0.000 1.058 329 T CA -0.415 61.553 62.100 -0.220 0.000 0.988 329 T CB 0.077 68.798 68.868 -0.245 0.000 0.993 329 T HN 0.145 nan 8.240 nan 0.000 0.519 330 Q N 1.407 121.201 119.800 -0.011 0.000 2.492 330 Q HA 0.341 4.682 4.340 0.001 0.000 0.238 330 Q C -2.721 173.355 176.000 0.126 0.000 1.045 330 Q CA -2.080 53.817 55.803 0.158 0.000 0.934 330 Q CB -0.561 28.382 28.738 0.342 0.000 1.276 330 Q HN 0.072 nan 8.270 nan 0.000 0.521 331 P HA -0.033 nan 4.420 nan 0.000 0.264 331 P C 0.439 177.798 177.300 0.098 0.000 1.183 331 P CA 1.687 64.844 63.100 0.095 0.000 0.763 331 P CB 0.367 32.111 31.700 0.073 0.000 0.807 332 G N 0.983 109.812 108.800 0.049 0.000 2.217 332 G HA2 -0.202 3.758 3.960 0.001 0.000 0.246 332 G HA3 -0.202 3.758 3.960 0.001 0.000 0.246 332 G C 0.222 175.135 174.900 0.023 0.000 0.990 332 G CA -0.309 44.825 45.100 0.056 0.000 0.627 332 G HN 0.520 nan 8.290 nan 0.000 0.522 333 Q N 0.488 120.257 119.800 -0.052 0.000 2.256 333 Q HA 0.533 4.874 4.340 0.001 0.000 0.232 333 Q C 1.937 177.806 176.000 -0.218 0.000 0.965 333 Q CA 0.395 56.057 55.803 -0.236 0.000 0.908 333 Q CB 1.302 29.828 28.738 -0.353 0.000 1.209 333 Q HN 0.568 nan 8.270 nan 0.000 0.489 334 S N 0.375 115.901 115.700 -0.289 0.000 2.399 334 S HA -0.106 4.364 4.470 0.001 0.000 0.231 334 S C 1.280 175.758 174.600 -0.203 0.000 1.022 334 S CA 1.087 59.153 58.200 -0.223 0.000 0.983 334 S CB -0.055 62.998 63.200 -0.244 0.000 0.803 334 S HN 0.556 nan 8.310 nan 0.000 0.480 335 L N 1.517 122.570 121.223 -0.284 0.000 2.928 335 L HA 0.381 4.722 4.340 0.001 0.000 0.246 335 L C 0.532 177.325 176.870 -0.129 0.000 1.239 335 L CA -0.307 54.398 54.840 -0.226 0.000 1.035 335 L CB -0.161 41.602 42.059 -0.493 0.000 1.360 335 L HN 0.354 nan 8.230 nan 0.000 0.529 336 E N 1.951 122.087 120.200 -0.106 0.000 2.694 336 E HA -0.062 4.288 4.350 0.001 0.000 0.250 336 E C 0.019 176.607 176.600 -0.019 0.000 0.963 336 E CA 0.508 56.880 56.400 -0.047 0.000 0.949 336 E CB 0.426 30.114 29.700 -0.019 0.000 0.911 336 E HN 0.332 nan 8.360 nan 0.000 0.500 337 S N 1.908 117.604 115.700 -0.006 0.000 2.552 337 S HA 0.072 4.542 4.470 0.001 0.000 0.183 337 S C -0.563 174.094 174.600 0.095 0.000 0.841 337 S CA -0.830 57.270 58.200 -0.167 0.000 1.048 337 S CB 0.172 63.285 63.200 -0.145 0.000 1.714 337 S HN 0.362 nan 8.310 nan 0.000 0.488 338 T N 2.196 116.868 114.554 0.196 0.000 2.916 338 T HA 0.309 4.659 4.350 0.001 0.000 0.303 338 T C 0.516 175.383 174.700 0.277 0.000 1.025 338 T CA -0.104 62.142 62.100 0.242 0.000 1.142 338 T CB 0.832 69.812 68.868 0.187 0.000 0.947 338 T HN 0.425 nan 8.240 nan 0.000 0.544 339 V N 5.288 125.313 119.914 0.185 0.000 2.470 339 V HA 0.057 4.178 4.120 0.001 0.000 0.276 339 V C 0.800 176.908 176.094 0.023 0.000 1.040 339 V CA -0.581 61.747 62.300 0.047 0.000 1.008 339 V CB 0.478 32.304 31.823 0.005 0.000 0.990 339 V HN 0.757 nan 8.190 nan 0.000 0.477 340 Q N 3.093 122.868 119.800 -0.041 0.000 2.333 340 Q HA 0.005 4.346 4.340 0.001 0.000 0.299 340 Q C 1.629 177.607 176.000 -0.037 0.000 1.067 340 Q CA 0.420 56.234 55.803 0.018 0.000 0.943 340 Q CB 0.243 29.055 28.738 0.123 0.000 1.233 340 Q HN 0.847 nan 8.270 nan 0.000 0.401 341 T N 2.512 117.118 114.554 0.086 0.000 2.685 341 T HA -0.182 4.169 4.350 0.001 0.000 0.268 341 T C 1.494 176.237 174.700 0.071 0.000 1.034 341 T CA 1.886 64.037 62.100 0.085 0.000 1.149 341 T CB -0.232 68.714 68.868 0.130 0.000 0.860 341 T HN 0.808 nan 8.240 nan 0.000 0.449 342 W N 0.495 121.847 121.300 0.087 0.000 2.374 342 W HA -0.036 4.627 4.660 0.006 0.000 0.288 342 W C 1.719 178.297 176.519 0.099 0.000 1.218 342 W CA 0.260 57.654 57.345 0.080 0.000 1.245 342 W CB -1.163 28.348 29.460 0.085 0.000 1.126 342 W HN 0.266 nan 8.180 nan 0.000 0.545 343 F N 2.230 121.499 119.950 -1.136 0.000 2.698 343 F HA 0.152 4.679 4.527 0.000 0.000 0.295 343 F C 2.583 178.050 175.800 -0.555 0.000 1.124 343 F CA 1.105 58.427 58.000 -1.130 0.000 1.426 343 F CB -0.302 37.754 39.000 -1.573 0.000 1.120 343 F HN -0.265 nan 8.300 nan 0.000 0.583 344 K N 0.937 121.175 120.400 -0.271 0.000 2.074 344 K HA -0.168 4.153 4.320 0.001 0.000 0.209 344 K C -0.984 175.532 176.600 -0.141 0.000 1.048 344 K CA 2.036 58.226 56.287 -0.162 0.000 0.926 344 K CB -1.061 31.447 32.500 0.013 0.000 0.713 344 K HN 0.168 nan 8.250 nan 0.000 0.444 345 P HA -0.109 nan 4.420 nan 0.000 0.219 345 P C 0.833 178.022 177.300 -0.185 0.000 1.150 345 P CA 0.908 63.953 63.100 -0.091 0.000 0.814 345 P CB 0.127 31.762 31.700 -0.109 0.000 0.787 346 L N -0.539 120.423 121.223 -0.435 0.000 2.056 346 L HA -0.089 4.252 4.340 0.001 0.000 0.207 346 L C 2.496 179.056 176.870 -0.518 0.000 1.078 346 L CA 1.927 56.452 54.840 -0.526 0.000 0.749 346 L CB -1.833 39.642 42.059 -0.974 0.000 0.901 346 L HN -0.096 nan 8.230 nan 0.000 0.433 347 A N -1.567 120.757 122.820 -0.827 0.000 1.902 347 A HA -0.231 4.090 4.320 0.001 0.000 0.217 347 A C 2.211 179.452 177.584 -0.571 0.000 1.181 347 A CA 1.456 52.868 52.037 -1.040 0.000 0.623 347 A CB -0.905 17.252 19.000 -1.405 0.000 0.818 347 A HN 0.386 nan 8.150 nan 0.000 0.443 348 Y N -0.044 120.096 120.300 -0.267 0.000 2.224 348 Y HA -0.080 4.470 4.550 0.001 0.000 0.289 348 Y C 2.893 178.809 175.900 0.027 0.000 1.146 348 Y CA 0.780 58.833 58.100 -0.078 0.000 1.182 348 Y CB -0.533 37.883 38.460 -0.074 0.000 0.983 348 Y HN 0.335 nan 8.280 nan 0.000 0.524 349 A N -0.526 122.397 122.820 0.172 0.000 1.902 349 A HA -0.236 4.085 4.320 0.001 0.000 0.217 349 A C 2.129 179.963 177.584 0.417 0.000 1.181 349 A CA 1.553 53.744 52.037 0.257 0.000 0.623 349 A CB -1.307 17.814 19.000 0.202 0.000 0.818 349 A HN 0.493 nan 8.150 nan 0.000 0.443 350 F N 1.323 121.403 119.950 0.217 0.000 2.102 350 F HA -0.173 4.354 4.527 0.001 0.000 0.298 350 F C 2.048 177.853 175.800 0.008 0.000 1.105 350 F CA 2.023 60.074 58.000 0.086 0.000 1.239 350 F CB -0.169 38.922 39.000 0.150 0.000 0.991 350 F HN 0.355 nan 8.300 nan 0.000 0.474 351 I N -2.018 118.742 120.570 0.317 0.000 2.716 351 I HA -0.098 4.073 4.170 0.001 0.000 0.259 351 I C 1.713 177.910 176.117 0.134 0.000 1.172 351 I CA 1.209 62.644 61.300 0.226 0.000 1.478 351 I CB -0.573 37.602 38.000 0.290 0.000 1.104 351 I HN 0.134 nan 8.210 nan 0.000 0.439 352 L N 1.293 122.615 121.223 0.165 0.000 2.307 352 L HA 0.020 4.360 4.340 0.001 0.000 0.211 352 L C 2.404 179.325 176.870 0.085 0.000 1.099 352 L CA 1.438 56.363 54.840 0.142 0.000 0.816 352 L CB -0.376 41.788 42.059 0.174 0.000 0.952 352 L HN 0.457 nan 8.230 nan 0.000 0.455 353 T N -3.796 110.827 114.554 0.115 0.000 3.054 353 T HA 0.194 4.545 4.350 0.001 0.000 0.255 353 T C 0.905 175.648 174.700 0.071 0.000 1.035 353 T CA -0.406 61.783 62.100 0.148 0.000 0.941 353 T CB 0.196 69.256 68.868 0.319 0.000 1.026 353 T HN 0.058 nan 8.240 nan 0.000 0.533 354 R N 1.522 121.911 120.500 -0.184 0.000 2.532 354 R HA 0.356 4.697 4.340 0.001 0.000 0.272 354 R C 1.570 177.737 176.300 -0.222 0.000 1.032 354 R CA -0.214 55.648 56.100 -0.397 0.000 1.089 354 R CB 0.890 30.695 30.300 -0.825 0.000 1.098 354 R HN 0.521 nan 8.270 nan 0.000 0.526 355 E N 0.214 120.295 120.200 -0.197 0.000 2.208 355 E HA -0.012 4.339 4.350 0.001 0.000 0.193 355 E C -0.189 176.344 176.600 -0.111 0.000 0.988 355 E CA 0.590 56.910 56.400 -0.133 0.000 0.828 355 E CB 0.271 29.905 29.700 -0.109 0.000 0.763 355 E HN 0.236 nan 8.360 nan 0.000 0.478 356 S N 0.086 115.707 115.700 -0.132 0.000 2.654 356 S HA 0.597 5.068 4.470 0.001 0.000 0.283 356 S C 0.133 174.714 174.600 -0.031 0.000 1.180 356 S CA -0.177 57.975 58.200 -0.079 0.000 1.021 356 S CB 1.506 64.650 63.200 -0.093 0.000 1.018 356 S HN 0.633 nan 8.310 nan 0.000 0.532 357 G N 0.679 109.499 108.800 0.033 0.000 2.705 357 G HA2 -0.187 3.774 3.960 0.001 0.000 0.686 357 G HA3 -0.187 3.774 3.960 0.001 0.000 0.686 357 G C -1.066 173.946 174.900 0.187 0.000 1.285 357 G CA -0.850 44.319 45.100 0.115 0.000 0.800 357 G HN 0.762 nan 8.290 nan 0.000 0.611 358 Y N 3.504 123.855 120.300 0.085 0.000 2.491 358 Y HA 0.535 5.085 4.550 0.001 0.000 0.334 358 Y C -1.871 174.115 175.900 0.144 0.000 0.969 358 Y CA -2.404 55.739 58.100 0.072 0.000 1.241 358 Y CB 1.995 40.477 38.460 0.038 0.000 1.105 358 Y HN 0.553 nan 8.280 nan 0.000 0.503 359 P HA 0.041 nan 4.420 nan 0.000 0.278 359 P C -1.563 175.866 177.300 0.215 0.000 1.238 359 P CA -0.152 63.106 63.100 0.262 0.000 0.794 359 P CB 1.818 33.666 31.700 0.248 0.000 0.955 360 Q N 1.872 121.851 119.800 0.299 0.000 2.330 360 Q HA 0.446 4.787 4.340 0.001 0.000 0.269 360 Q C -1.490 174.770 176.000 0.434 0.000 1.022 360 Q CA -0.874 55.129 55.803 0.332 0.000 0.796 360 Q CB 1.719 30.706 28.738 0.415 0.000 1.271 360 Q HN 0.193 nan 8.270 nan 0.000 0.450 361 V N 4.840 124.988 119.914 0.390 0.000 2.481 361 V HA 0.362 4.483 4.120 0.001 0.000 0.286 361 V C -0.373 175.971 176.094 0.418 0.000 1.042 361 V CA -0.491 62.059 62.300 0.417 0.000 0.928 361 V CB 1.164 33.090 31.823 0.173 0.000 0.986 361 V HN 0.766 nan 8.190 nan 0.000 0.462 362 F N 3.654 123.756 119.950 0.252 0.000 2.410 362 F HA 0.282 4.809 4.527 0.001 0.000 0.349 362 F C 1.042 176.866 175.800 0.040 0.000 1.117 362 F CA -0.720 57.365 58.000 0.142 0.000 1.104 362 F CB 0.936 40.052 39.000 0.193 0.000 1.122 362 F HN 0.677 nan 8.300 nan 0.000 0.483 363 Y N 5.023 125.108 120.300 -0.358 0.000 2.151 363 Y HA -0.161 4.390 4.550 0.001 0.000 0.284 363 Y C 2.070 177.514 175.900 -0.760 0.000 1.166 363 Y CA 2.181 59.955 58.100 -0.544 0.000 1.163 363 Y CB -0.529 37.647 38.460 -0.472 0.000 0.974 363 Y HN 0.709 nan 8.280 nan 0.000 0.511 364 G N -0.608 107.402 108.800 -1.316 0.000 2.448 364 G HA2 -0.238 3.723 3.960 0.001 0.000 0.219 364 G HA3 -0.238 3.723 3.960 0.001 0.000 0.219 364 G C 1.262 175.876 174.900 -0.475 0.000 1.127 364 G CA 1.123 45.659 45.100 -0.941 0.000 0.766 364 G HN 0.404 nan 8.290 nan 0.000 0.552 365 D N 0.003 120.182 120.400 -0.368 0.000 2.194 365 D HA 0.014 4.654 4.640 0.001 0.000 0.204 365 D C 2.558 178.711 176.300 -0.244 0.000 0.964 365 D CA 0.435 54.393 54.000 -0.070 0.000 0.846 365 D CB -0.023 40.901 40.800 0.206 0.000 0.962 365 D HN 0.168 nan 8.370 nan 0.000 0.490 366 M N -0.681 118.637 119.600 -0.469 0.000 2.160 366 M HA -0.056 4.425 4.480 0.001 0.000 0.264 366 M C 1.370 177.285 176.300 -0.641 0.000 1.073 366 M CA 1.284 56.177 55.300 -0.678 0.000 1.142 366 M CB -0.668 31.267 32.600 -1.109 0.000 1.358 366 M HN 0.136 nan 8.290 nan 0.000 0.422 367 Y N -0.185 119.869 120.300 -0.409 0.000 2.481 367 Y HA 0.460 5.010 4.550 0.001 0.000 0.247 367 Y C 1.235 176.995 175.900 -0.235 0.000 1.151 367 Y CA -0.175 57.699 58.100 -0.377 0.000 1.238 367 Y CB 0.243 38.325 38.460 -0.631 0.000 1.179 367 Y HN 0.388 nan 8.280 nan 0.000 0.524 368 G N 1.324 110.073 108.800 -0.085 0.000 2.730 368 G HA2 -0.114 3.846 3.960 0.001 0.000 0.686 368 G HA3 -0.114 3.846 3.960 0.001 0.000 0.686 368 G C -0.380 174.528 174.900 0.013 0.000 1.343 368 G CA -0.526 44.563 45.100 -0.018 0.000 0.826 368 G HN 0.254 nan 8.290 nan 0.000 0.582 369 T N -1.365 113.224 114.554 0.058 0.000 2.895 369 T HA 0.749 5.100 4.350 0.001 0.000 0.283 369 T C 0.390 175.154 174.700 0.106 0.000 1.014 369 T CA -0.748 61.427 62.100 0.124 0.000 1.037 369 T CB 2.144 71.124 68.868 0.187 0.000 1.006 369 T HN 0.528 nan 8.240 nan 0.000 0.468 370 K N 1.567 122.059 120.400 0.152 0.000 2.681 370 K HA 0.293 4.613 4.320 0.001 0.000 0.211 370 K C 0.987 177.596 176.600 0.014 0.000 1.075 370 K CA -0.354 55.989 56.287 0.093 0.000 1.141 370 K CB 0.412 32.981 32.500 0.116 0.000 0.896 370 K HN 0.863 nan 8.250 nan 0.000 0.470 371 G N 0.451 109.142 108.800 -0.181 0.000 2.653 371 G HA2 0.023 3.984 3.960 0.001 0.000 0.265 371 G HA3 0.023 3.984 3.960 0.001 0.000 0.265 371 G C 0.088 174.793 174.900 -0.325 0.000 1.237 371 G CA -0.342 44.342 45.100 -0.694 0.000 0.946 371 G HN 0.118 nan 8.290 nan 0.000 0.522 372 D N -0.569 119.640 120.400 -0.319 0.000 2.388 372 D HA 0.105 4.745 4.640 0.001 0.000 0.221 372 D C 1.302 177.538 176.300 -0.106 0.000 1.133 372 D CA 0.104 54.017 54.000 -0.145 0.000 0.831 372 D CB 0.429 41.175 40.800 -0.090 0.000 0.962 372 D HN 0.335 nan 8.370 nan 0.000 0.502 373 S N -0.076 115.550 115.700 -0.123 0.000 2.681 373 S HA 0.164 4.635 4.470 0.001 0.000 0.270 373 S C 0.952 175.532 174.600 -0.035 0.000 1.209 373 S CA -0.491 57.669 58.200 -0.065 0.000 0.988 373 S CB 1.963 65.129 63.200 -0.057 0.000 1.006 373 S HN -0.182 nan 8.310 nan 0.000 0.558 374 Q N 0.288 120.081 119.800 -0.012 0.000 2.280 374 Q HA 0.148 4.489 4.340 0.001 0.000 0.202 374 Q C 0.547 176.556 176.000 0.015 0.000 0.903 374 Q CA 0.174 55.977 55.803 0.002 0.000 0.948 374 Q CB -0.016 28.726 28.738 0.007 0.000 1.058 374 Q HN 0.872 nan 8.270 nan 0.000 0.493 375 R N -0.920 119.590 120.500 0.017 0.000 2.637 375 R HA 0.306 4.647 4.340 0.001 0.000 0.446 375 R C -0.402 175.925 176.300 0.046 0.000 1.024 375 R CA -0.367 55.756 56.100 0.039 0.000 1.080 375 R CB 0.549 30.878 30.300 0.049 0.000 1.421 375 R HN -0.192 nan 8.270 nan 0.000 0.593 376 E N 1.530 121.748 120.200 0.030 0.000 2.422 376 E HA 0.104 4.454 4.350 0.001 0.000 0.260 376 E C 0.279 176.921 176.600 0.069 0.000 1.108 376 E CA -0.125 56.300 56.400 0.041 0.000 0.943 376 E CB 1.184 30.894 29.700 0.016 0.000 0.961 376 E HN 0.290 nan 8.360 nan 0.000 0.443 377 I N 4.366 124.992 120.570 0.093 0.000 2.471 377 I HA 0.070 4.240 4.170 0.001 0.000 0.286 377 I C -1.719 174.438 176.117 0.066 0.000 1.079 377 I CA -1.533 59.826 61.300 0.098 0.000 1.398 377 I CB 0.548 38.629 38.000 0.134 0.000 1.403 377 I HN 0.134 nan 8.210 nan 0.000 0.530 378 P HA 0.189 nan 4.420 nan 0.000 0.278 378 P C -0.861 176.463 177.300 0.040 0.000 1.258 378 P CA -0.585 62.547 63.100 0.054 0.000 0.811 378 P CB 0.925 32.666 31.700 0.069 0.000 1.063 379 A N 2.120 124.964 122.820 0.039 0.000 2.491 379 A HA 0.225 4.545 4.320 0.001 0.000 0.261 379 A C 0.830 178.462 177.584 0.080 0.000 1.101 379 A CA -0.059 51.992 52.037 0.023 0.000 0.772 379 A CB -0.957 18.066 19.000 0.039 0.000 1.043 379 A HN 0.566 nan 8.150 nan 0.000 0.501 380 L N 3.123 124.334 121.223 -0.020 0.000 3.014 380 L HA 0.094 4.435 4.340 0.001 0.000 0.263 380 L C 2.093 178.840 176.870 -0.204 0.000 1.207 380 L CA 0.006 54.785 54.840 -0.102 0.000 1.017 380 L CB 0.026 42.006 42.059 -0.132 0.000 1.360 380 L HN 1.000 nan 8.230 nan 0.000 0.560 381 K N 0.280 120.617 120.400 -0.103 0.000 2.113 381 K HA -0.257 4.064 4.320 0.001 0.000 0.208 381 K C 1.846 178.399 176.600 -0.078 0.000 1.047 381 K CA 1.981 58.183 56.287 -0.141 0.000 0.928 381 K CB -0.525 31.918 32.500 -0.094 0.000 0.716 381 K HN 0.486 nan 8.250 nan 0.000 0.446 382 H N 1.052 120.073 119.070 -0.082 0.000 2.457 382 H HA 0.068 4.624 4.556 0.000 0.000 0.294 382 H C 1.138 176.430 175.328 -0.061 0.000 1.064 382 H CA 1.074 57.092 56.048 -0.051 0.000 1.330 382 H CB -0.140 29.606 29.762 -0.027 0.000 1.395 382 H HN 0.298 nan 8.280 nan 0.000 0.541 383 K N 0.183 120.241 120.400 -0.570 0.000 2.323 383 K HA 0.191 4.512 4.320 0.001 0.000 0.197 383 K C 2.106 178.553 176.600 -0.254 0.000 1.043 383 K CA 0.406 56.460 56.287 -0.390 0.000 0.997 383 K CB 0.571 32.809 32.500 -0.437 0.000 0.807 383 K HN 0.262 nan 8.250 nan 0.000 0.497 384 I N 0.680 121.081 120.570 -0.283 0.000 2.867 384 I HA -0.105 4.066 4.170 0.001 0.000 0.265 384 I C 1.755 177.748 176.117 -0.207 0.000 1.162 384 I CA 0.634 61.758 61.300 -0.293 0.000 1.471 384 I CB 0.004 37.714 38.000 -0.484 0.000 1.123 384 I HN 0.095 nan 8.210 nan 0.000 0.440 385 E N 1.335 121.426 120.200 -0.182 0.000 2.097 385 E HA -0.227 4.124 4.350 0.001 0.000 0.196 385 E C -0.642 175.947 176.600 -0.019 0.000 1.000 385 E CA 1.602 57.926 56.400 -0.128 0.000 0.804 385 E CB -0.989 28.645 29.700 -0.111 0.000 0.740 385 E HN 0.426 nan 8.360 nan 0.000 0.454 386 P HA -0.134 nan 4.420 nan 0.000 0.218 386 P C 1.123 178.410 177.300 -0.021 0.000 1.149 386 P CA 1.140 64.226 63.100 -0.023 0.000 0.817 386 P CB 0.019 31.683 31.700 -0.061 0.000 0.785 387 I N -1.735 118.813 120.570 -0.038 0.000 2.439 387 I HA -0.154 4.017 4.170 0.001 0.000 0.251 387 I C 2.190 178.321 176.117 0.024 0.000 1.139 387 I CA 1.010 62.305 61.300 -0.008 0.000 1.438 387 I CB -0.585 37.413 38.000 -0.004 0.000 1.085 387 I HN -0.104 nan 8.210 nan 0.000 0.427 388 L N 0.910 122.137 121.223 0.007 0.000 2.093 388 L HA -0.198 4.143 4.340 0.001 0.000 0.208 388 L C 2.669 179.579 176.870 0.066 0.000 1.085 388 L CA 1.345 56.207 54.840 0.035 0.000 0.755 388 L CB -0.477 41.592 42.059 0.017 0.000 0.904 388 L HN 0.229 nan 8.230 nan 0.000 0.435 389 K N 0.485 120.933 120.400 0.079 0.000 2.057 389 K HA -0.182 4.138 4.320 0.001 0.000 0.207 389 K C 2.130 178.822 176.600 0.153 0.000 1.049 389 K CA 1.275 57.620 56.287 0.097 0.000 0.931 389 K CB -0.065 32.495 32.500 0.101 0.000 0.714 389 K HN 0.251 nan 8.250 nan 0.000 0.440 390 A N 1.719 124.624 122.820 0.142 0.000 1.908 390 A HA -0.204 4.117 4.320 0.001 0.000 0.218 390 A C 2.176 179.855 177.584 0.159 0.000 1.181 390 A CA 1.687 53.842 52.037 0.196 0.000 0.627 390 A CB -0.584 18.450 19.000 0.057 0.000 0.818 390 A HN 0.433 nan 8.150 nan 0.000 0.445 391 R N -0.218 120.330 120.500 0.080 0.000 2.066 391 R HA -0.123 4.217 4.340 0.001 0.000 0.232 391 R C 2.303 178.600 176.300 -0.005 0.000 1.131 391 R CA 1.797 57.903 56.100 0.009 0.000 0.955 391 R CB -0.279 30.035 30.300 0.024 0.000 0.851 391 R HN 0.530 nan 8.270 nan 0.000 0.432 392 K N 0.101 120.536 120.400 0.058 0.000 2.057 392 K HA -0.186 4.135 4.320 0.001 0.000 0.207 392 K C 1.711 178.404 176.600 0.154 0.000 1.049 392 K CA 1.911 58.250 56.287 0.087 0.000 0.931 392 K CB 0.130 32.654 32.500 0.039 0.000 0.714 392 K HN 0.350 nan 8.250 nan 0.000 0.440 393 Q N -2.005 117.826 119.800 0.052 0.000 2.378 393 Q HA 0.027 4.368 4.340 0.001 0.000 0.229 393 Q C 0.746 176.575 176.000 -0.286 0.000 0.882 393 Q CA 0.403 56.092 55.803 -0.190 0.000 0.936 393 Q CB 0.564 28.973 28.738 -0.549 0.000 1.092 393 Q HN 0.333 nan 8.270 nan 0.000 0.535 394 Y N -0.756 119.654 120.300 0.184 0.000 2.452 394 Y HA 0.404 4.955 4.550 0.001 0.000 0.262 394 Y C 0.813 176.772 175.900 0.098 0.000 1.089 394 Y CA -0.358 57.817 58.100 0.124 0.000 1.262 394 Y CB 0.792 39.227 38.460 -0.041 0.000 1.236 394 Y HN -0.090 nan 8.280 nan 0.000 0.512 395 A N 0.849 123.679 122.820 0.017 0.000 3.037 395 A HA 0.424 4.745 4.320 0.001 0.000 0.272 395 A C -1.271 175.990 177.584 -0.538 0.000 1.723 395 A CA 0.269 52.201 52.037 -0.176 0.000 1.413 395 A CB -1.658 17.244 19.000 -0.164 0.000 1.112 395 A HN 0.353 nan 8.150 nan 0.000 0.606 396 Y N -0.172 120.162 120.300 0.056 0.000 2.581 396 Y HA 0.641 5.191 4.550 0.001 0.000 0.345 396 Y C 0.804 176.731 175.900 0.045 0.000 1.036 396 Y CA -0.049 58.070 58.100 0.032 0.000 1.042 396 Y CB 1.878 40.343 38.460 0.008 0.000 1.289 396 Y HN 1.068 nan 8.280 nan 0.000 0.471 397 G N 0.441 109.350 108.800 0.182 0.000 2.728 397 G HA2 0.230 4.190 3.960 0.001 0.000 0.294 397 G HA3 0.230 4.190 3.960 0.001 0.000 0.294 397 G C -0.658 174.280 174.900 0.063 0.000 1.342 397 G CA -0.725 44.447 45.100 0.120 0.000 0.866 397 G HN 1.186 nan 8.290 nan 0.000 0.534 398 A N -0.152 122.697 122.820 0.050 0.000 2.531 398 A HA 0.536 4.856 4.320 0.001 0.000 0.236 398 A C 0.661 178.191 177.584 -0.091 0.000 1.062 398 A CA 1.627 53.645 52.037 -0.032 0.000 0.760 398 A CB 0.546 19.540 19.000 -0.010 0.000 0.995 398 A HN 1.211 nan 8.150 nan 0.000 0.501 399 Q N 0.857 120.536 119.800 -0.201 0.000 2.266 399 Q HA 0.459 4.799 4.340 0.001 0.000 0.261 399 Q C -1.331 174.425 176.000 -0.407 0.000 0.985 399 Q CA -0.579 55.130 55.803 -0.157 0.000 0.873 399 Q CB 0.927 29.622 28.738 -0.072 0.000 1.306 399 Q HN 0.876 nan 8.270 nan 0.000 0.447 400 H N 2.525 121.682 119.070 0.145 0.000 2.609 400 H HA 0.321 4.877 4.556 0.001 0.000 0.344 400 H C -1.298 174.076 175.328 0.075 0.000 1.040 400 H CA -0.740 55.348 56.048 0.066 0.000 1.216 400 H CB 1.746 31.594 29.762 0.144 0.000 1.529 400 H HN 0.636 nan 8.280 nan 0.000 0.519 401 D N 2.308 122.709 120.400 0.002 0.000 2.163 401 D HA 0.213 4.854 4.640 0.001 0.000 0.248 401 D C -0.468 175.786 176.300 -0.077 0.000 1.035 401 D CA -0.204 53.914 54.000 0.197 0.000 0.872 401 D CB 1.474 42.395 40.800 0.201 0.000 1.183 401 D HN 0.437 nan 8.370 nan 0.000 0.445 402 Y N 1.404 122.018 120.300 0.523 0.000 2.749 402 Y HA 0.302 4.852 4.550 0.001 0.000 0.343 402 Y C -0.448 175.608 175.900 0.261 0.000 1.015 402 Y CA -0.726 57.576 58.100 0.337 0.000 1.270 402 Y CB 0.443 39.018 38.460 0.192 0.000 1.097 402 Y HN 0.204 nan 8.280 nan 0.000 0.571 403 F N 2.323 122.431 119.950 0.262 0.000 2.532 403 F HA 0.235 4.763 4.527 0.001 0.000 0.313 403 F C 0.248 176.170 175.800 0.203 0.000 1.301 403 F CA -1.398 56.751 58.000 0.248 0.000 1.154 403 F CB 0.453 39.583 39.000 0.217 0.000 1.335 403 F HN 0.412 nan 8.300 nan 0.000 0.542 404 D N -1.244 119.334 120.400 0.297 0.000 2.501 404 D HA 0.071 4.711 4.640 0.001 0.000 0.226 404 D C 0.126 176.567 176.300 0.234 0.000 1.198 404 D CA 0.210 54.356 54.000 0.244 0.000 0.830 404 D CB -0.113 40.827 40.800 0.234 0.000 1.014 404 D HN 0.330 nan 8.370 nan 0.000 0.496 405 H N -0.073 119.049 119.070 0.087 0.000 2.996 405 H HA 0.123 4.679 4.556 0.000 0.000 0.368 405 H C 0.215 175.545 175.328 0.002 0.000 1.185 405 H CA -0.375 55.664 56.048 -0.015 0.000 1.160 405 H CB 1.636 31.338 29.762 -0.099 0.000 1.820 405 H HN 0.045 nan 8.280 nan 0.000 0.547 406 H N 0.940 119.821 119.070 -0.315 0.000 2.546 406 H HA 0.072 4.628 4.556 0.000 0.000 0.277 406 H C -0.052 175.344 175.328 0.114 0.000 1.004 406 H CA 1.141 57.134 56.048 -0.092 0.000 1.231 406 H CB 0.508 30.168 29.762 -0.169 0.000 1.382 406 H HN 0.401 nan 8.280 nan 0.000 0.580 407 D N 0.478 120.983 120.400 0.176 0.000 3.084 407 D HA 0.188 4.829 4.640 0.001 0.000 0.294 407 D C 0.398 176.857 176.300 0.265 0.000 1.165 407 D CA 0.131 54.321 54.000 0.316 0.000 1.008 407 D CB 0.447 41.435 40.800 0.313 0.000 1.266 407 D HN 0.259 nan 8.370 nan 0.000 0.449 408 I N 2.828 123.524 120.570 0.210 0.000 2.301 408 I HA 0.216 4.387 4.170 0.001 0.000 0.292 408 I C -0.088 176.019 176.117 -0.017 0.000 1.046 408 I CA -0.598 60.701 61.300 -0.002 0.000 1.282 408 I CB 1.002 38.877 38.000 -0.209 0.000 1.409 408 I HN -0.193 nan 8.210 nan 0.000 0.484 409 V N 2.828 122.700 119.914 -0.069 0.000 3.040 409 V HA 1.087 5.207 4.120 0.001 0.000 0.312 409 V C -0.097 175.850 176.094 -0.246 0.000 1.115 409 V CA -0.411 61.722 62.300 -0.279 0.000 0.998 409 V CB 1.610 33.023 31.823 -0.683 0.000 1.042 409 V HN 0.797 nan 8.190 nan 0.000 0.433 410 G N 1.141 109.819 108.800 -0.203 0.000 2.645 410 G HA2 0.806 4.766 3.960 0.001 0.000 0.292 410 G HA3 0.806 4.766 3.960 0.001 0.000 0.292 410 G C -1.945 173.157 174.900 0.336 0.000 1.415 410 G CA -0.203 44.805 45.100 -0.153 0.000 0.785 410 G HN 1.920 nan 8.290 nan 0.000 0.483 411 W N -0.860 120.558 121.300 0.196 0.000 3.146 411 W HA 0.734 5.394 4.660 0.001 0.000 0.319 411 W C -0.411 176.208 176.519 0.166 0.000 1.258 411 W CA -0.738 56.776 57.345 0.281 0.000 1.189 411 W CB 0.902 30.494 29.460 0.221 0.000 1.412 411 W HN 0.884 nan 8.180 nan 0.000 0.567 412 T N -0.308 114.478 114.554 0.386 0.000 2.916 412 T HA 0.800 5.151 4.350 0.001 0.000 0.292 412 T C -0.872 174.003 174.700 0.291 0.000 1.064 412 T CA -1.143 61.094 62.100 0.228 0.000 1.011 412 T CB 2.086 71.066 68.868 0.186 0.000 1.152 412 T HN 0.611 nan 8.240 nan 0.000 0.510 413 R N 1.299 121.939 120.500 0.233 0.000 2.502 413 R HA 0.355 4.695 4.340 0.001 0.000 0.300 413 R C 0.537 176.968 176.300 0.218 0.000 0.984 413 R CA -0.582 55.636 56.100 0.196 0.000 0.882 413 R CB 1.564 31.959 30.300 0.158 0.000 1.180 413 R HN 0.890 nan 8.270 nan 0.000 0.444 414 E N 1.195 121.514 120.200 0.198 0.000 2.268 414 E HA 0.036 4.386 4.350 0.001 0.000 0.195 414 E C 0.565 177.281 176.600 0.193 0.000 0.995 414 E CA 0.769 57.276 56.400 0.179 0.000 0.836 414 E CB 0.174 29.964 29.700 0.150 0.000 0.763 414 E HN 0.899 nan 8.360 nan 0.000 0.491 415 G N 1.329 110.243 108.800 0.189 0.000 2.663 415 G HA2 -0.178 3.782 3.960 0.001 0.000 0.686 415 G HA3 -0.178 3.782 3.960 0.001 0.000 0.686 415 G C -1.386 173.600 174.900 0.144 0.000 1.288 415 G CA -0.310 44.900 45.100 0.185 0.000 0.836 415 G HN 0.134 nan 8.290 nan 0.000 0.584 416 D N -0.601 119.864 120.400 0.109 0.000 2.780 416 D HA 0.520 5.161 4.640 0.001 0.000 0.242 416 D C 1.673 177.975 176.300 0.004 0.000 1.135 416 D CA 0.207 54.242 54.000 0.058 0.000 0.859 416 D CB 1.807 42.641 40.800 0.056 0.000 1.530 416 D HN 0.798 nan 8.370 nan 0.000 0.493 417 S N 1.522 117.226 115.700 0.007 0.000 2.465 417 S HA -0.192 4.278 4.470 0.001 0.000 0.241 417 S C 1.657 176.231 174.600 -0.044 0.000 1.000 417 S CA 1.453 59.648 58.200 -0.008 0.000 0.964 417 S CB -0.309 62.893 63.200 0.004 0.000 0.763 417 S HN 0.422 nan 8.310 nan 0.000 0.512 418 S N 0.148 115.807 115.700 -0.069 0.000 2.527 418 S HA 0.214 4.684 4.470 0.001 0.000 0.222 418 S C 0.384 174.883 174.600 -0.168 0.000 0.985 418 S CA -0.145 57.993 58.200 -0.102 0.000 0.921 418 S CB -0.278 62.863 63.200 -0.098 0.000 0.772 418 S HN 0.324 nan 8.310 nan 0.000 0.529 419 V N 2.301 122.089 119.914 -0.210 0.000 2.349 419 V HA 0.698 4.818 4.120 0.001 0.000 0.284 419 V C 0.405 176.387 176.094 -0.187 0.000 1.014 419 V CA -1.051 61.071 62.300 -0.298 0.000 0.826 419 V CB 0.495 31.960 31.823 -0.596 0.000 1.009 419 V HN 0.504 nan 8.190 nan 0.000 0.431 420 A N 4.595 127.323 122.820 -0.153 0.000 2.566 420 A HA 0.248 4.568 4.320 0.001 0.000 0.245 420 A C 1.204 178.733 177.584 -0.091 0.000 1.056 420 A CA 0.422 52.401 52.037 -0.097 0.000 0.757 420 A CB -0.414 18.535 19.000 -0.085 0.000 0.979 420 A HN 1.080 nan 8.150 nan 0.000 0.508 421 N N -0.096 118.592 118.700 -0.019 0.000 2.753 421 N HA -0.190 4.551 4.740 0.001 0.000 0.251 421 N C 0.369 175.926 175.510 0.079 0.000 1.097 421 N CA 1.285 54.360 53.050 0.041 0.000 0.786 421 N CB -2.010 36.512 38.487 0.059 0.000 1.137 421 N HN 1.091 nan 8.380 nan 0.000 0.566 422 S N -0.393 115.329 115.700 0.036 0.000 2.600 422 S HA 0.666 5.137 4.470 0.001 0.000 0.265 422 S C 0.914 175.614 174.600 0.166 0.000 1.325 422 S CA 0.331 58.605 58.200 0.124 0.000 1.002 422 S CB 2.167 65.432 63.200 0.108 0.000 0.921 422 S HN 1.066 nan 8.310 nan 0.000 0.554 423 G N -0.209 108.702 108.800 0.185 0.000 2.453 423 G HA2 0.456 4.416 3.960 0.001 0.000 0.665 423 G HA3 0.456 4.416 3.960 0.001 0.000 0.665 423 G C -1.451 173.355 174.900 -0.156 0.000 1.411 423 G CA -0.499 44.670 45.100 0.115 0.000 0.889 423 G HN 1.863 nan 8.290 nan 0.000 0.651 424 L N -1.521 119.704 121.223 0.003 0.000 2.720 424 L HA 1.073 5.413 4.340 0.001 0.000 0.261 424 L C -0.271 176.674 176.870 0.125 0.000 1.046 424 L CA -0.812 53.973 54.840 -0.091 0.000 0.886 424 L CB 1.398 43.399 42.059 -0.095 0.000 1.493 424 L HN 2.385 nan 8.230 nan 0.000 0.407 425 A N 0.601 123.413 122.820 -0.014 0.000 2.385 425 A HA 0.993 5.313 4.320 0.001 0.000 0.290 425 A C -0.649 176.704 177.584 -0.384 0.000 1.094 425 A CA 0.104 51.928 52.037 -0.356 0.000 0.729 425 A CB 1.134 19.457 19.000 -1.128 0.000 1.194 425 A HN 1.622 nan 8.150 nan 0.000 0.442 426 A N 2.497 124.959 122.820 -0.596 0.000 2.337 426 A HA 0.867 5.188 4.320 0.001 0.000 0.329 426 A C -0.894 176.228 177.584 -0.770 0.000 1.146 426 A CA -0.447 51.161 52.037 -0.714 0.000 0.800 426 A CB 0.930 19.296 19.000 -1.055 0.000 1.220 426 A HN 0.902 nan 8.150 nan 0.000 0.472 427 L N 2.796 123.738 121.223 -0.469 0.000 2.436 427 L HA 0.656 4.997 4.340 0.001 0.000 0.268 427 L C -0.889 175.854 176.870 -0.211 0.000 0.974 427 L CA -0.594 54.057 54.840 -0.316 0.000 0.826 427 L CB 1.997 43.987 42.059 -0.115 0.000 1.291 427 L HN 0.839 nan 8.230 nan 0.000 0.406 428 I N -0.409 120.080 120.570 -0.135 0.000 2.828 428 I HA 0.812 4.983 4.170 0.001 0.000 0.302 428 I C -0.868 175.280 176.117 0.051 0.000 1.101 428 I CA -0.507 60.778 61.300 -0.025 0.000 1.031 428 I CB 2.581 40.601 38.000 0.034 0.000 1.231 428 I HN 0.498 nan 8.210 nan 0.000 0.427 429 T N 1.396 116.016 114.554 0.110 0.000 3.041 429 T HA 0.252 4.603 4.350 0.001 0.000 0.321 429 T C -0.336 174.560 174.700 0.327 0.000 1.184 429 T CA -0.424 61.789 62.100 0.187 0.000 1.050 429 T CB 1.429 70.372 68.868 0.125 0.000 1.159 429 T HN 0.885 nan 8.240 nan 0.000 0.469 430 D N 2.495 123.151 120.400 0.426 0.000 2.339 430 D HA 0.255 4.896 4.640 0.001 0.000 0.217 430 D C 0.928 177.481 176.300 0.421 0.000 1.050 430 D CA -0.004 54.374 54.000 0.630 0.000 0.856 430 D CB 0.284 41.462 40.800 0.629 0.000 0.922 430 D HN 0.639 nan 8.370 nan 0.000 0.518 431 G N -0.107 108.864 108.800 0.284 0.000 3.259 431 G HA2 0.489 4.450 3.960 0.001 0.000 0.178 431 G HA3 0.489 4.450 3.960 0.001 0.000 0.178 431 G C -2.788 172.189 174.900 0.129 0.000 1.129 431 G CA -1.126 44.081 45.100 0.180 0.000 0.816 431 G HN -0.069 nan 8.290 nan 0.000 0.634 432 P HA 0.257 nan 4.420 nan 0.000 0.268 432 P C 0.496 177.832 177.300 0.061 0.000 1.208 432 P CA 0.292 63.437 63.100 0.073 0.000 0.777 432 P CB 0.740 32.484 31.700 0.075 0.000 0.875 433 G N 0.441 109.271 108.800 0.050 0.000 2.588 433 G HA2 0.579 4.540 3.960 0.001 0.000 0.278 433 G HA3 0.579 4.540 3.960 0.001 0.000 0.278 433 G C 0.002 174.913 174.900 0.019 0.000 1.307 433 G CA -0.007 45.119 45.100 0.044 0.000 1.016 433 G HN 0.752 nan 8.290 nan 0.000 0.503 434 G N -2.184 106.632 108.800 0.026 0.000 2.360 434 G HA2 0.642 4.602 3.960 0.001 0.000 0.276 434 G HA3 0.642 4.602 3.960 0.001 0.000 0.276 434 G C -1.163 173.721 174.900 -0.027 0.000 1.256 434 G CA 0.306 45.407 45.100 0.001 0.000 0.890 434 G HN 1.741 nan 8.290 nan 0.000 0.486 435 A N -0.603 122.136 122.820 -0.136 0.000 2.479 435 A HA 0.950 5.271 4.320 0.001 0.000 0.296 435 A C -0.695 176.750 177.584 -0.230 0.000 1.121 435 A CA -0.399 51.449 52.037 -0.316 0.000 0.743 435 A CB 2.191 20.830 19.000 -0.602 0.000 1.323 435 A HN 0.954 nan 8.150 nan 0.000 0.415 436 K N 0.507 120.772 120.400 -0.225 0.000 2.550 436 K HA 0.385 4.706 4.320 0.001 0.000 0.252 436 K C -1.119 175.414 176.600 -0.113 0.000 0.943 436 K CA -0.534 55.667 56.287 -0.144 0.000 0.806 436 K CB 1.940 34.367 32.500 -0.123 0.000 1.289 436 K HN 0.781 nan 8.250 nan 0.000 0.435 437 R N 4.647 125.102 120.500 -0.075 0.000 2.265 437 R HA 0.406 4.747 4.340 0.001 0.000 0.314 437 R C -0.706 175.648 176.300 0.090 0.000 1.053 437 R CA 0.021 56.136 56.100 0.026 0.000 0.931 437 R CB 0.660 30.976 30.300 0.028 0.000 1.024 437 R HN 0.588 nan 8.270 nan 0.000 0.457 438 M N 3.650 123.324 119.600 0.123 0.000 2.501 438 M HA 0.213 4.694 4.480 0.001 0.000 0.293 438 M C -1.421 174.685 176.300 -0.323 0.000 1.192 438 M CA -1.059 54.040 55.300 -0.336 0.000 0.886 438 M CB 2.247 34.518 32.600 -0.549 0.000 1.710 438 M HN 0.490 nan 8.290 nan 0.000 0.457 439 Y N 1.877 121.595 120.300 -0.970 0.000 2.336 439 Y HA 0.424 4.974 4.550 0.001 0.000 0.335 439 Y C 0.416 176.001 175.900 -0.525 0.000 1.046 439 Y CA -0.303 57.068 58.100 -1.215 0.000 1.198 439 Y CB 0.920 38.425 38.460 -1.593 0.000 1.182 439 Y HN 0.425 nan 8.280 nan 0.000 0.502 440 V N 2.606 121.984 119.914 -0.894 0.000 3.380 440 V HA 0.660 4.781 4.120 0.001 0.000 0.307 440 V C 0.443 176.149 176.094 -0.646 0.000 1.434 440 V CA 0.141 62.117 62.300 -0.541 0.000 1.075 440 V CB -0.322 31.268 31.823 -0.389 0.000 0.954 440 V HN 1.329 nan 8.190 nan 0.000 0.444 441 G N 1.092 109.040 108.800 -1.420 0.000 3.233 441 G HA2 -0.134 3.826 3.960 0.001 0.000 0.686 441 G HA3 -0.134 3.826 3.960 0.001 0.000 0.686 441 G C 0.061 174.708 174.900 -0.422 0.000 1.153 441 G CA -0.008 44.600 45.100 -0.820 0.000 0.853 441 G HN 0.427 nan 8.290 nan 0.000 0.582 442 R N 1.211 121.641 120.500 -0.116 0.000 2.200 442 R HA -0.147 4.193 4.340 0.001 0.000 0.234 442 R C 2.700 179.004 176.300 0.007 0.000 1.127 442 R CA 1.994 58.111 56.100 0.027 0.000 0.989 442 R CB -0.063 30.327 30.300 0.149 0.000 0.869 442 R HN 0.729 nan 8.270 nan 0.000 0.459 443 Q N -0.380 119.426 119.800 0.010 0.000 2.488 443 Q HA -0.103 4.238 4.340 0.001 0.000 0.211 443 Q C 0.137 176.161 176.000 0.040 0.000 0.967 443 Q CA 0.997 56.821 55.803 0.035 0.000 0.926 443 Q CB -0.042 28.727 28.738 0.052 0.000 0.992 443 Q HN 0.322 nan 8.270 nan 0.000 0.506 444 N N 0.886 119.589 118.700 0.006 0.000 2.230 444 N HA 0.213 4.954 4.740 0.001 0.000 0.202 444 N C -0.176 175.308 175.510 -0.043 0.000 1.119 444 N CA 0.436 53.511 53.050 0.041 0.000 0.851 444 N CB 0.673 39.203 38.487 0.071 0.000 0.990 444 N HN 0.291 nan 8.380 nan 0.000 0.497 445 A N 0.091 122.884 122.820 -0.045 0.000 2.565 445 A HA 0.395 4.715 4.320 0.001 0.000 0.237 445 A C 1.481 179.048 177.584 -0.028 0.000 1.053 445 A CA 0.972 52.980 52.037 -0.049 0.000 0.755 445 A CB -0.292 18.702 19.000 -0.009 0.000 0.980 445 A HN 0.451 nan 8.150 nan 0.000 0.506 446 G N 1.433 110.203 108.800 -0.050 0.000 2.179 446 G HA2 -0.224 3.736 3.960 0.001 0.000 0.260 446 G HA3 -0.224 3.736 3.960 0.001 0.000 0.260 446 G C 0.079 174.978 174.900 -0.001 0.000 0.977 446 G CA 0.620 45.706 45.100 -0.024 0.000 0.641 446 G HN 0.914 nan 8.290 nan 0.000 0.533 447 E N 0.562 120.765 120.200 0.005 0.000 2.349 447 E HA 0.482 4.832 4.350 0.001 0.000 0.265 447 E C -0.219 176.451 176.600 0.118 0.000 1.064 447 E CA 0.051 56.524 56.400 0.122 0.000 0.886 447 E CB 0.721 30.622 29.700 0.335 0.000 1.036 447 E HN 0.103 nan 8.360 nan 0.000 0.413 448 T N 2.330 117.021 114.554 0.227 0.000 2.743 448 T HA 0.241 4.592 4.350 0.001 0.000 0.292 448 T C -1.116 173.860 174.700 0.460 0.000 0.972 448 T CA -0.563 61.668 62.100 0.217 0.000 0.967 448 T CB 0.149 69.082 68.868 0.109 0.000 0.926 448 T HN 0.246 nan 8.240 nan 0.000 0.459 449 W N 3.392 124.758 121.300 0.110 0.000 2.606 449 W HA 0.509 5.169 4.660 0.000 0.000 0.332 449 W C 0.497 177.245 176.519 0.383 0.000 1.052 449 W CA -1.199 56.281 57.345 0.226 0.000 1.223 449 W CB 0.633 30.261 29.460 0.281 0.000 1.383 449 W HN 0.794 nan 8.180 nan 0.000 0.524 450 H N -1.236 118.033 119.070 0.332 0.000 2.865 450 H HA 0.427 4.983 4.556 0.001 0.000 0.372 450 H C -1.016 174.300 175.328 -0.020 0.000 1.173 450 H CA -1.205 54.983 56.048 0.233 0.000 1.147 450 H CB 2.020 31.840 29.762 0.097 0.000 1.805 450 H HN 0.155 nan 8.280 nan 0.000 0.553 451 D N 2.016 122.197 120.400 -0.365 0.000 2.342 451 D HA -0.026 4.614 4.640 0.001 0.000 0.260 451 D C 0.912 176.855 176.300 -0.596 0.000 1.278 451 D CA -0.070 53.516 54.000 -0.691 0.000 0.910 451 D CB 0.373 40.780 40.800 -0.655 0.000 1.079 451 D HN 0.649 nan 8.370 nan 0.000 0.496 452 I N 3.014 123.237 120.570 -0.578 0.000 2.700 452 I HA -0.239 3.932 4.170 0.001 0.000 0.261 452 I C 1.805 177.751 176.117 -0.284 0.000 1.219 452 I CA 1.267 62.290 61.300 -0.460 0.000 1.463 452 I CB 0.150 37.925 38.000 -0.376 0.000 1.092 452 I HN 0.490 nan 8.210 nan 0.000 0.452 453 T N -2.679 111.715 114.554 -0.267 0.000 3.067 453 T HA 0.133 4.483 4.350 0.001 0.000 0.261 453 T C 1.602 176.215 174.700 -0.144 0.000 1.110 453 T CA 0.624 62.617 62.100 -0.178 0.000 1.113 453 T CB 0.093 68.861 68.868 -0.166 0.000 0.917 453 T HN 0.530 nan 8.240 nan 0.000 0.499 454 G N 1.690 110.385 108.800 -0.176 0.000 2.184 454 G HA2 -0.323 3.638 3.960 0.001 0.000 0.264 454 G HA3 -0.323 3.638 3.960 0.001 0.000 0.264 454 G C 0.928 175.779 174.900 -0.082 0.000 0.975 454 G CA 0.362 45.395 45.100 -0.113 0.000 0.642 454 G HN 0.515 nan 8.290 nan 0.000 0.536 455 N N -0.058 118.582 118.700 -0.100 0.000 2.244 455 N HA -0.005 4.736 4.740 0.001 0.000 0.183 455 N C 1.124 176.611 175.510 -0.040 0.000 1.016 455 N CA 0.900 53.914 53.050 -0.059 0.000 0.866 455 N CB -0.008 38.444 38.487 -0.059 0.000 0.980 455 N HN 0.461 nan 8.380 nan 0.000 0.430 456 R N -0.016 120.446 120.500 -0.063 0.000 2.494 456 R HA 0.334 4.674 4.340 0.001 0.000 0.305 456 R C 0.243 176.543 176.300 -0.001 0.000 0.959 456 R CA -0.187 55.909 56.100 -0.006 0.000 0.864 456 R CB 1.699 32.028 30.300 0.048 0.000 1.159 456 R HN -0.009 nan 8.270 nan 0.000 0.446 457 S N 1.396 117.113 115.700 0.027 0.000 2.456 457 S HA -0.008 4.462 4.470 0.001 0.000 0.224 457 S C -0.132 174.516 174.600 0.080 0.000 1.035 457 S CA 0.372 58.598 58.200 0.042 0.000 0.940 457 S CB 0.258 63.475 63.200 0.029 0.000 0.799 457 S HN 0.509 nan 8.310 nan 0.000 0.508 458 E N 2.824 123.074 120.200 0.082 0.000 2.344 458 E HA 0.233 4.583 4.350 0.001 0.000 0.270 458 E C -2.240 174.472 176.600 0.186 0.000 1.021 458 E CA -1.664 54.791 56.400 0.092 0.000 0.887 458 E CB 0.160 29.878 29.700 0.030 0.000 0.997 458 E HN 0.232 nan 8.360 nan 0.000 0.429 459 P HA 0.234 nan 4.420 nan 0.000 0.279 459 P C -0.774 176.619 177.300 0.156 0.000 1.276 459 P CA -0.542 62.708 63.100 0.249 0.000 0.801 459 P CB 0.927 32.739 31.700 0.188 0.000 1.127 460 V N 0.279 120.277 119.914 0.140 0.000 2.588 460 V HA 0.241 4.362 4.120 0.001 0.000 0.304 460 V C 0.096 176.131 176.094 -0.099 0.000 1.042 460 V CA -0.779 61.464 62.300 -0.095 0.000 0.877 460 V CB 2.130 33.712 31.823 -0.402 0.000 0.996 460 V HN 0.232 nan 8.190 nan 0.000 0.425 461 V N 5.496 125.316 119.914 -0.158 0.000 2.427 461 V HA 0.427 4.547 4.120 0.001 0.000 0.286 461 V C 0.054 175.997 176.094 -0.252 0.000 1.034 461 V CA -0.651 61.560 62.300 -0.148 0.000 0.893 461 V CB 1.649 33.420 31.823 -0.086 0.000 0.982 461 V HN 0.575 nan 8.190 nan 0.000 0.452 462 I N 5.434 125.823 120.570 -0.302 0.000 2.471 462 I HA 0.149 4.320 4.170 0.001 0.000 0.286 462 I C 0.674 176.686 176.117 -0.174 0.000 1.079 462 I CA -0.050 61.052 61.300 -0.331 0.000 1.398 462 I CB 0.416 38.150 38.000 -0.444 0.000 1.403 462 I HN 0.862 nan 8.210 nan 0.000 0.530 463 N N 3.745 122.376 118.700 -0.116 0.000 2.327 463 N HA -0.013 4.727 4.740 0.001 0.000 0.257 463 N C 0.896 176.404 175.510 -0.005 0.000 1.281 463 N CA -0.220 52.803 53.050 -0.045 0.000 0.942 463 N CB 0.146 38.622 38.487 -0.020 0.000 1.199 463 N HN 0.450 nan 8.380 nan 0.000 0.532 464 S N -1.370 114.338 115.700 0.013 0.000 2.465 464 S HA -0.121 4.350 4.470 0.001 0.000 0.241 464 S C 0.497 175.144 174.600 0.078 0.000 1.000 464 S CA 1.044 59.263 58.200 0.031 0.000 0.964 464 S CB -0.426 62.787 63.200 0.021 0.000 0.763 464 S HN 0.643 nan 8.310 nan 0.000 0.512 465 E N -0.838 119.451 120.200 0.149 0.000 2.651 465 E HA 0.317 4.667 4.350 0.001 0.000 0.208 465 E C 0.788 177.634 176.600 0.411 0.000 0.997 465 E CA 0.199 56.756 56.400 0.262 0.000 1.020 465 E CB 0.525 30.384 29.700 0.265 0.000 1.052 465 E HN 0.487 nan 8.360 nan 0.000 0.465 466 G N 0.985 109.895 108.800 0.185 0.000 2.143 466 G HA2 -0.248 3.712 3.960 0.001 0.000 0.249 466 G HA3 -0.248 3.712 3.960 0.001 0.000 0.249 466 G C -0.419 174.373 174.900 -0.181 0.000 0.981 466 G CA -0.029 45.039 45.100 -0.053 0.000 0.665 466 G HN 0.182 nan 8.290 nan 0.000 0.528 467 W N -0.187 121.081 121.300 -0.053 0.000 2.578 467 W HA 0.692 5.352 4.660 0.001 0.000 0.346 467 W C 0.568 176.944 176.519 -0.239 0.000 1.075 467 W CA 0.171 57.472 57.345 -0.075 0.000 1.233 467 W CB 1.925 31.370 29.460 -0.025 0.000 1.358 467 W HN 0.556 nan 8.180 nan 0.000 0.574 468 G N 0.559 109.303 108.800 -0.093 0.000 2.612 468 G HA2 0.489 4.449 3.960 0.001 0.000 0.298 468 G HA3 0.489 4.449 3.960 0.001 0.000 0.298 468 G C -1.888 172.548 174.900 -0.773 0.000 1.336 468 G CA -0.830 43.883 45.100 -0.645 0.000 0.953 468 G HN 0.387 nan 8.290 nan 0.000 0.482 469 E N 1.039 120.753 120.200 -0.810 0.000 2.063 469 E HA 0.476 4.826 4.350 0.001 0.000 0.265 469 E C -1.023 175.089 176.600 -0.814 0.000 0.919 469 E CA -0.550 55.498 56.400 -0.586 0.000 0.756 469 E CB 0.482 29.983 29.700 -0.332 0.000 1.120 469 E HN 0.245 nan 8.360 nan 0.000 0.414 470 F N 2.689 122.386 119.950 -0.423 0.000 2.397 470 F HA 0.386 4.914 4.527 0.000 0.000 0.331 470 F C 0.840 176.365 175.800 -0.459 0.000 1.090 470 F CA -0.603 57.096 58.000 -0.500 0.000 1.065 470 F CB 1.078 39.777 39.000 -0.501 0.000 1.184 470 F HN 0.404 nan 8.300 nan 0.000 0.499 471 H N 0.601 119.731 119.070 0.101 0.000 2.670 471 H HA 0.741 5.297 4.556 0.001 0.000 0.361 471 H C -1.108 174.346 175.328 0.210 0.000 1.169 471 H CA -0.879 55.248 56.048 0.131 0.000 1.198 471 H CB 2.629 32.450 29.762 0.098 0.000 1.700 471 H HN 0.477 nan 8.280 nan 0.000 0.542 472 V N 2.354 122.400 119.914 0.220 0.000 2.932 472 V HA 0.204 4.324 4.120 0.001 0.000 0.307 472 V C -0.915 175.241 176.094 0.104 0.000 1.147 472 V CA -0.832 61.551 62.300 0.138 0.000 0.951 472 V CB 2.295 34.160 31.823 0.069 0.000 1.031 472 V HN 0.732 nan 8.190 nan 0.000 0.426 473 N N 2.799 121.546 118.700 0.079 0.000 2.408 473 N HA 0.391 5.132 4.740 0.001 0.000 0.260 473 N C 0.308 175.859 175.510 0.069 0.000 1.242 473 N CA 0.435 53.524 53.050 0.065 0.000 0.959 473 N CB 1.195 39.711 38.487 0.049 0.000 1.201 473 N HN 0.977 nan 8.380 nan 0.000 0.511 474 G N -1.345 107.492 108.800 0.063 0.000 2.432 474 G HA2 0.342 4.303 3.960 0.001 0.000 0.239 474 G HA3 0.342 4.303 3.960 0.001 0.000 0.239 474 G C 0.871 175.833 174.900 0.102 0.000 1.291 474 G CA 0.121 45.264 45.100 0.072 0.000 0.863 474 G HN 0.782 nan 8.290 nan 0.000 0.560 475 G N -0.058 108.841 108.800 0.165 0.000 2.390 475 G HA2 -0.035 3.926 3.960 0.001 0.000 0.299 475 G HA3 -0.035 3.926 3.960 0.001 0.000 0.299 475 G C 0.453 175.541 174.900 0.313 0.000 1.002 475 G CA 1.063 46.357 45.100 0.325 0.000 0.979 475 G HN 1.349 nan 8.290 nan 0.000 0.513 476 S N -2.373 113.435 115.700 0.179 0.000 2.794 476 S HA 0.823 5.293 4.470 0.001 0.000 0.299 476 S C -0.669 173.941 174.600 0.017 0.000 1.179 476 S CA 0.125 58.379 58.200 0.090 0.000 0.838 476 S CB 2.321 65.560 63.200 0.065 0.000 1.206 476 S HN 1.573 nan 8.310 nan 0.000 0.523 477 V N 1.058 120.953 119.914 -0.032 0.000 2.925 477 V HA 0.884 5.005 4.120 0.001 0.000 0.311 477 V C -1.225 174.809 176.094 -0.100 0.000 1.104 477 V CA -0.095 62.159 62.300 -0.077 0.000 0.954 477 V CB 1.998 33.759 31.823 -0.104 0.000 1.022 477 V HN 0.850 nan 8.190 nan 0.000 0.427 478 S N 6.097 121.720 115.700 -0.129 0.000 2.547 478 S HA 0.725 5.195 4.470 0.001 0.000 0.281 478 S C -0.968 173.469 174.600 -0.272 0.000 1.118 478 S CA -0.408 57.657 58.200 -0.224 0.000 0.947 478 S CB 1.494 64.595 63.200 -0.166 0.000 1.053 478 S HN 0.652 nan 8.310 nan 0.000 0.482 479 I N 3.373 123.718 120.570 -0.375 0.000 2.476 479 I HA 0.329 4.500 4.170 0.001 0.000 0.281 479 I C -1.438 174.460 176.117 -0.365 0.000 1.040 479 I CA -0.565 60.560 61.300 -0.292 0.000 1.094 479 I CB 1.078 38.946 38.000 -0.219 0.000 1.219 479 I HN 0.580 nan 8.210 nan 0.000 0.450 480 Y N 5.901 126.110 120.300 -0.151 0.000 2.313 480 Y HA 0.559 5.109 4.550 0.001 0.000 0.332 480 Y C 0.407 176.175 175.900 -0.221 0.000 1.071 480 Y CA -0.625 57.461 58.100 -0.022 0.000 1.169 480 Y CB 1.467 40.117 38.460 0.317 0.000 1.192 480 Y HN 0.342 nan 8.280 nan 0.000 0.487 481 V N 0.252 119.995 119.914 -0.286 0.000 3.130 481 V HA 0.457 4.578 4.120 0.001 0.000 0.310 481 V C -0.720 174.917 176.094 -0.761 0.000 1.158 481 V CA -1.533 60.227 62.300 -0.900 0.000 1.029 481 V CB 1.782 32.821 31.823 -1.307 0.000 1.057 481 V HN 0.742 nan 8.190 nan 0.000 0.436 482 Q N 1.788 120.960 119.800 -1.046 0.000 2.286 482 Q HA 0.176 4.516 4.340 0.001 0.000 0.290 482 Q C 0.435 176.347 176.000 -0.147 0.000 1.049 482 Q CA 0.126 55.639 55.803 -0.482 0.000 0.923 482 Q CB 0.594 29.209 28.738 -0.204 0.000 1.183 482 Q HN 0.787 nan 8.270 nan 0.000 0.383 483 R N 0.000 120.420 120.500 -0.133 0.000 2.786 483 R HA 0.000 4.341 4.340 0.001 0.000 0.208 483 R CA 0.000 55.853 56.100 -0.411 0.000 0.921 483 R CB 0.000 30.015 30.300 -0.476 0.000 0.687 483 R HN 0.000 nan 8.270 nan 0.000 0.535