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 1yj6_1_C DATA FIRST_RESID 1 DATA SEQUENCE PMILGYWDIR GLAHAIRLLL EYTDSSYEEK KYTMGDAPDY DRSQWLNEKF DATA SEQUENCE KLGLDFPNLP YLIDGAHKIT QSNAILCYIA RKHNLCGETE EEKIRVDILE DATA SEQUENCE NQTMDNHMQL GMICYNPEFE KLKPKYLEEL PEKLKLYSEF LGKRPWFAGN DATA SEQUENCE KITFVDFLVY DVLDLHRIFE PKCLDAFPNL KDFISRFEGL EKISAYMKSS DATA SEQUENCE RFLPRPVFSK MAVWGNK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.361 177.300 0.102 0.000 1.155 1 P CA 0.000 63.143 63.100 0.071 0.000 0.800 1 P CB 0.000 31.732 31.700 0.054 0.000 0.726 2 M N 0.677 120.358 119.600 0.135 0.000 2.245 2 M HA 0.269 4.747 4.480 -0.002 0.000 0.312 2 M C 0.371 176.773 176.300 0.170 0.000 1.070 2 M CA 0.302 55.698 55.300 0.161 0.000 1.162 2 M CB 0.189 32.892 32.600 0.172 0.000 1.448 2 M HN 0.398 nan 8.290 nan 0.000 0.446 3 I N 3.626 124.292 120.570 0.160 0.000 2.534 3 I HA 0.401 4.570 4.170 -0.002 0.000 0.288 3 I C -2.080 174.090 176.117 0.089 0.000 1.077 3 I CA -1.029 60.360 61.300 0.147 0.000 1.051 3 I CB 1.568 39.659 38.000 0.151 0.000 1.234 3 I HN 0.571 nan 8.210 nan 0.000 0.425 4 L N 8.231 129.470 121.223 0.026 0.000 2.294 4 L HA 0.791 5.130 4.340 -0.002 0.000 0.283 4 L C -0.165 176.525 176.870 -0.301 0.000 1.015 4 L CA 0.093 54.850 54.840 -0.138 0.000 0.831 4 L CB 1.167 43.176 42.059 -0.083 0.000 1.217 4 L HN 0.657 nan 8.230 nan 0.000 0.420 5 G N 3.377 111.663 108.800 -0.857 0.000 2.367 5 G HA2 0.527 4.486 3.960 -0.002 0.000 0.314 5 G HA3 0.527 4.486 3.960 -0.002 0.000 0.314 5 G C -1.797 172.837 174.900 -0.444 0.000 1.130 5 G CA -0.142 44.425 45.100 -0.887 0.000 0.864 5 G HN 0.651 nan 8.290 nan 0.000 0.486 6 Y N -0.201 119.925 120.300 -0.290 0.000 2.851 6 Y HA 0.371 4.919 4.550 -0.002 0.000 0.359 6 Y C -1.256 174.547 175.900 -0.161 0.000 1.231 6 Y CA -1.841 56.083 58.100 -0.294 0.000 1.106 6 Y CB 0.454 38.822 38.460 -0.152 0.000 1.409 6 Y HN 0.678 nan 8.280 nan 0.000 0.454 7 W N 2.029 122.867 121.300 -0.770 0.000 2.079 7 W HA 0.218 4.877 4.660 -0.003 0.000 0.354 7 W C 0.578 177.027 176.519 -0.117 0.000 1.302 7 W CA 0.239 57.343 57.345 -0.403 0.000 1.281 7 W CB 0.325 29.451 29.460 -0.557 0.000 1.165 7 W HN 0.452 nan 8.180 nan 0.000 0.603 8 D N 2.454 123.004 120.400 0.251 0.000 2.934 8 D HA 0.146 4.784 4.640 -0.002 0.000 0.237 8 D C -0.536 175.855 176.300 0.152 0.000 1.158 8 D CA 0.147 54.249 54.000 0.170 0.000 0.971 8 D CB -0.965 39.916 40.800 0.135 0.000 1.123 8 D HN 0.316 nan 8.370 nan 0.000 0.467 9 I N -3.809 116.883 120.570 0.204 0.000 3.352 9 I HA 0.472 4.641 4.170 -0.002 0.000 0.316 9 I C 1.008 177.293 176.117 0.280 0.000 1.214 9 I CA -1.253 60.151 61.300 0.174 0.000 0.934 9 I CB 1.919 39.999 38.000 0.133 0.000 1.310 9 I HN -0.273 nan 8.210 nan 0.000 0.475 10 R N 1.444 122.044 120.500 0.166 0.000 2.065 10 R HA 0.194 4.533 4.340 -0.002 0.000 0.224 10 R C 1.414 177.884 176.300 0.283 0.000 1.161 10 R CA 1.891 58.086 56.100 0.158 0.000 0.923 10 R CB -0.993 29.249 30.300 -0.097 0.000 0.822 10 R HN 1.118 nan 8.270 nan 0.000 0.437 11 G N 0.641 109.594 108.800 0.254 0.000 2.661 11 G HA2 -0.371 3.588 3.960 -0.002 0.000 0.327 11 G HA3 -0.371 3.588 3.960 -0.002 0.000 0.327 11 G C 0.666 175.720 174.900 0.257 0.000 1.320 11 G CA 0.722 46.068 45.100 0.410 0.000 0.997 11 G HN 0.389 nan 8.290 nan 0.000 0.543 12 L N 1.378 122.668 121.223 0.111 0.000 2.558 12 L HA 0.335 4.674 4.340 -0.002 0.000 0.225 12 L C 3.037 179.718 176.870 -0.314 0.000 1.128 12 L CA 0.972 55.722 54.840 -0.148 0.000 0.868 12 L CB -0.291 41.690 42.059 -0.130 0.000 1.006 12 L HN 0.643 nan 8.230 nan 0.000 0.454 13 A N -1.130 121.370 122.820 -0.532 0.000 2.132 13 A HA -0.147 4.172 4.320 -0.002 0.000 0.213 13 A C 1.901 179.428 177.584 -0.095 0.000 1.154 13 A CA 0.519 52.284 52.037 -0.453 0.000 0.753 13 A CB -0.420 18.200 19.000 -0.633 0.000 0.826 13 A HN 0.362 nan 8.150 nan 0.000 0.469 14 H N 0.829 119.874 119.070 -0.041 0.000 2.252 14 H HA -0.180 4.375 4.556 -0.002 0.000 0.292 14 H C 2.316 177.735 175.328 0.150 0.000 1.082 14 H CA 2.539 58.651 56.048 0.107 0.000 1.229 14 H CB -0.323 29.529 29.762 0.149 0.000 1.353 14 H HN 0.395 nan 8.280 nan 0.000 0.488 15 A N 0.358 123.278 122.820 0.168 0.000 1.940 15 A HA -0.162 4.157 4.320 -0.002 0.000 0.219 15 A C 2.679 180.268 177.584 0.009 0.000 1.176 15 A CA 1.836 53.979 52.037 0.176 0.000 0.631 15 A CB -0.889 18.230 19.000 0.198 0.000 0.814 15 A HN 0.528 nan 8.150 nan 0.000 0.446 16 I N -1.094 119.420 120.570 -0.093 0.000 2.142 16 I HA -0.292 3.876 4.170 -0.002 0.000 0.240 16 I C 2.804 178.754 176.117 -0.280 0.000 1.078 16 I CA 1.638 62.813 61.300 -0.208 0.000 1.343 16 I CB -0.447 37.419 38.000 -0.223 0.000 1.046 16 I HN 0.298 nan 8.210 nan 0.000 0.405 17 R N 0.822 121.180 120.500 -0.238 0.000 2.080 17 R HA -0.166 4.172 4.340 -0.002 0.000 0.236 17 R C 2.357 178.446 176.300 -0.351 0.000 1.137 17 R CA 1.464 57.382 56.100 -0.305 0.000 0.943 17 R CB -0.625 29.616 30.300 -0.097 0.000 0.846 17 R HN 0.302 nan 8.270 nan 0.000 0.431 18 L N 0.461 121.582 121.223 -0.171 0.000 2.043 18 L HA -0.246 4.092 4.340 -0.002 0.000 0.212 18 L C 2.480 179.372 176.870 0.037 0.000 1.075 18 L CA 0.953 55.805 54.840 0.021 0.000 0.752 18 L CB -0.570 41.735 42.059 0.411 0.000 0.891 18 L HN 0.211 nan 8.230 nan 0.000 0.432 19 L N -0.236 120.832 121.223 -0.259 0.000 2.017 19 L HA -0.194 4.144 4.340 -0.002 0.000 0.208 19 L C 2.377 179.011 176.870 -0.394 0.000 1.073 19 L CA 1.643 56.085 54.840 -0.664 0.000 0.745 19 L CB -0.427 41.166 42.059 -0.776 0.000 0.894 19 L HN 0.078 nan 8.230 nan 0.000 0.432 20 L N -0.686 120.288 121.223 -0.416 0.000 2.012 20 L HA -0.224 4.115 4.340 -0.002 0.000 0.210 20 L C 2.703 179.408 176.870 -0.274 0.000 1.073 20 L CA 1.338 55.917 54.840 -0.434 0.000 0.748 20 L CB -0.695 40.880 42.059 -0.807 0.000 0.891 20 L HN 0.325 nan 8.230 nan 0.000 0.431 21 E N -0.565 119.476 120.200 -0.266 0.000 2.031 21 E HA -0.281 4.068 4.350 -0.002 0.000 0.193 21 E C 2.020 178.570 176.600 -0.084 0.000 0.994 21 E CA 1.604 57.904 56.400 -0.167 0.000 0.800 21 E CB -0.528 28.937 29.700 -0.392 0.000 0.752 21 E HN 0.501 nan 8.360 nan 0.000 0.447 22 Y N 2.111 122.323 120.300 -0.148 0.000 2.207 22 Y HA -0.210 4.339 4.550 -0.001 0.000 0.287 22 Y C 2.300 178.112 175.900 -0.147 0.000 1.156 22 Y CA 2.254 60.298 58.100 -0.094 0.000 1.182 22 Y CB -0.292 38.212 38.460 0.073 0.000 0.979 22 Y HN 0.072 nan 8.280 nan 0.000 0.521 23 T N -3.202 111.212 114.554 -0.233 0.000 3.148 23 T HA 0.032 4.381 4.350 -0.002 0.000 0.253 23 T C 0.758 175.304 174.700 -0.257 0.000 1.134 23 T CA 0.707 62.534 62.100 -0.455 0.000 1.051 23 T CB -0.440 67.898 68.868 -0.884 0.000 0.959 23 T HN 0.427 nan 8.240 nan 0.000 0.525 24 D N 0.585 120.883 120.400 -0.169 0.000 2.837 24 D HA -0.158 4.481 4.640 -0.002 0.000 0.230 24 D C -0.508 175.795 176.300 0.005 0.000 1.152 24 D CA 0.445 54.404 54.000 -0.067 0.000 0.736 24 D CB -1.657 39.099 40.800 -0.073 0.000 1.084 24 D HN 0.494 nan 8.370 nan 0.000 0.429 25 S N -0.346 115.356 115.700 0.003 0.000 2.572 25 S HA 0.260 4.728 4.470 -0.002 0.000 0.279 25 S C 0.175 174.883 174.600 0.180 0.000 1.341 25 S CA -0.201 58.043 58.200 0.073 0.000 1.043 25 S CB 1.602 64.801 63.200 -0.001 0.000 0.887 25 S HN 0.297 nan 8.310 nan 0.000 0.516 26 S N 2.635 118.422 115.700 0.144 0.000 2.439 26 S HA 0.552 5.020 4.470 -0.002 0.000 0.282 26 S C -0.952 173.770 174.600 0.203 0.000 1.170 26 S CA -0.563 57.709 58.200 0.121 0.000 1.054 26 S CB -0.470 62.768 63.200 0.064 0.000 0.956 26 S HN 0.593 nan 8.310 nan 0.000 0.490 27 Y N 1.673 121.973 120.300 0.000 0.000 2.624 27 Y HA 0.710 5.259 4.550 -0.003 0.000 0.334 27 Y C -0.824 175.081 175.900 0.008 0.000 1.155 27 Y CA -1.169 56.934 58.100 0.004 0.000 1.046 27 Y CB 0.535 38.989 38.460 -0.011 0.000 1.316 27 Y HN 0.481 nan 8.280 nan 0.000 0.457 28 E N 0.752 120.976 120.200 0.040 0.000 2.390 28 E HA 0.578 4.926 4.350 -0.002 0.000 0.249 28 E C -1.390 175.278 176.600 0.114 0.000 0.981 28 E CA -1.315 55.064 56.400 -0.035 0.000 0.860 28 E CB 2.024 31.729 29.700 0.009 0.000 1.278 28 E HN 0.649 nan 8.360 nan 0.000 0.416 29 E N 0.676 120.907 120.200 0.052 0.000 2.291 29 E HA 0.181 4.530 4.350 -0.002 0.000 0.276 29 E C -1.204 175.387 176.600 -0.017 0.000 0.896 29 E CA -0.644 55.794 56.400 0.064 0.000 0.774 29 E CB 1.807 31.573 29.700 0.110 0.000 1.227 29 E HN -0.004 nan 8.360 nan 0.000 0.413 30 K N 3.579 123.936 120.400 -0.072 0.000 2.360 30 K HA 0.230 4.548 4.320 -0.002 0.000 0.235 30 K C -0.861 175.544 176.600 -0.326 0.000 1.077 30 K CA -0.327 55.843 56.287 -0.194 0.000 1.035 30 K CB 0.064 32.492 32.500 -0.121 0.000 1.623 30 K HN 0.392 nan 8.250 nan 0.000 0.462 31 K N 2.153 122.426 120.400 -0.212 0.000 2.368 31 K HA 0.103 4.421 4.320 -0.002 0.000 0.282 31 K C -0.535 175.909 176.600 -0.260 0.000 1.035 31 K CA -0.039 56.171 56.287 -0.128 0.000 0.973 31 K CB 0.519 33.014 32.500 -0.007 0.000 0.957 31 K HN 0.206 nan 8.250 nan 0.000 0.474 32 Y N 0.877 121.136 120.300 -0.069 0.000 2.331 32 Y HA 0.156 4.705 4.550 -0.002 0.000 0.338 32 Y C 0.404 176.421 175.900 0.195 0.000 0.976 32 Y CA -0.656 57.417 58.100 -0.045 0.000 1.137 32 Y CB 1.802 40.014 38.460 -0.413 0.000 1.172 32 Y HN 0.463 nan 8.280 nan 0.000 0.478 33 T N 5.401 120.155 114.554 0.333 0.000 2.817 33 T HA 0.303 4.651 4.350 -0.002 0.000 0.293 33 T C -0.175 174.774 174.700 0.415 0.000 0.964 33 T CA -0.496 61.795 62.100 0.319 0.000 1.085 33 T CB 0.401 69.379 68.868 0.183 0.000 0.921 33 T HN 0.554 nan 8.240 nan 0.000 0.502 34 M N 2.841 122.645 119.600 0.341 0.000 2.318 34 M HA 0.555 5.034 4.480 -0.002 0.000 0.347 34 M C 0.647 177.046 176.300 0.164 0.000 1.175 34 M CA -0.538 54.899 55.300 0.229 0.000 1.075 34 M CB 0.727 33.266 32.600 -0.103 0.000 1.614 34 M HN 0.736 nan 8.290 nan 0.000 0.456 35 G N 2.811 111.710 108.800 0.165 0.000 2.594 35 G HA2 0.138 4.097 3.960 -0.002 0.000 0.243 35 G HA3 0.138 4.097 3.960 -0.002 0.000 0.243 35 G C -0.526 174.432 174.900 0.095 0.000 1.229 35 G CA -0.582 44.585 45.100 0.113 0.000 0.843 35 G HN 0.761 nan 8.290 nan 0.000 0.578 36 D N -0.103 120.308 120.400 0.019 0.000 2.360 36 D HA 0.391 5.030 4.640 -0.002 0.000 0.242 36 D C 0.983 177.108 176.300 -0.293 0.000 1.184 36 D CA 0.262 54.233 54.000 -0.047 0.000 0.930 36 D CB 1.159 41.934 40.800 -0.042 0.000 1.161 36 D HN 0.517 nan 8.370 nan 0.000 0.447 37 A N 1.519 124.042 122.820 -0.494 0.000 2.429 37 A HA 0.199 4.518 4.320 -0.002 0.000 0.242 37 A C -1.120 176.227 177.584 -0.394 0.000 1.088 37 A CA -0.568 50.964 52.037 -0.842 0.000 0.784 37 A CB -0.185 18.477 19.000 -0.564 0.000 1.038 37 A HN 0.488 nan 8.150 nan 0.000 0.501 38 P HA 0.040 nan 4.420 nan 0.000 0.251 38 P C -0.123 176.937 177.300 -0.400 0.000 1.223 38 P CA 0.659 63.527 63.100 -0.386 0.000 0.796 38 P CB 0.263 31.866 31.700 -0.161 0.000 1.068 39 D N -0.497 119.719 120.400 -0.307 0.000 2.123 39 D HA -0.103 4.535 4.640 -0.002 0.000 0.200 39 D C 0.024 176.305 176.300 -0.031 0.000 0.976 39 D CA 0.815 54.737 54.000 -0.130 0.000 0.831 39 D CB -0.680 40.084 40.800 -0.060 0.000 0.974 39 D HN 0.007 nan 8.370 nan 0.000 0.469 40 Y N 0.145 120.449 120.300 0.006 0.000 3.234 40 Y HA -0.242 4.306 4.550 -0.002 0.000 0.207 40 Y C -0.114 175.797 175.900 0.019 0.000 1.316 40 Y CA -0.297 57.797 58.100 -0.010 0.000 1.309 40 Y CB -2.593 35.846 38.460 -0.035 0.000 1.408 40 Y HN 0.002 nan 8.280 nan 0.000 0.544 41 D N 0.863 121.349 120.400 0.143 0.000 2.520 41 D HA 0.096 4.735 4.640 -0.002 0.000 0.243 41 D C 0.836 177.265 176.300 0.215 0.000 1.160 41 D CA 0.467 54.556 54.000 0.148 0.000 0.877 41 D CB 0.591 41.457 40.800 0.110 0.000 1.150 41 D HN 0.407 nan 8.370 nan 0.000 0.494 42 R N 2.187 122.837 120.500 0.251 0.000 2.586 42 R HA 0.088 4.426 4.340 -0.002 0.000 0.336 42 R C 1.749 178.255 176.300 0.344 0.000 1.060 42 R CA 0.148 56.492 56.100 0.406 0.000 1.079 42 R CB 0.267 30.846 30.300 0.465 0.000 1.317 42 R HN 0.469 nan 8.270 nan 0.000 0.568 43 S N 0.506 116.344 115.700 0.230 0.000 2.399 43 S HA -0.276 4.192 4.470 -0.002 0.000 0.231 43 S C 1.961 176.664 174.600 0.172 0.000 1.022 43 S CA 0.930 59.225 58.200 0.158 0.000 0.983 43 S CB -0.055 63.216 63.200 0.118 0.000 0.803 43 S HN 0.373 nan 8.310 nan 0.000 0.480 44 Q N -0.234 119.715 119.800 0.248 0.000 2.181 44 Q HA -0.147 4.192 4.340 -0.002 0.000 0.205 44 Q C 1.845 178.066 176.000 0.368 0.000 0.980 44 Q CA 1.673 57.653 55.803 0.295 0.000 0.862 44 Q CB -0.195 28.750 28.738 0.344 0.000 0.905 44 Q HN 0.924 nan 8.270 nan 0.000 0.429 45 W N -0.136 121.175 121.300 0.017 0.000 2.580 45 W HA -0.030 4.629 4.660 -0.002 0.000 0.287 45 W C 1.195 177.582 176.519 -0.220 0.000 1.175 45 W CA 0.182 57.299 57.345 -0.380 0.000 1.409 45 W CB -0.070 28.942 29.460 -0.747 0.000 1.101 45 W HN 0.078 nan 8.180 nan 0.000 0.558 46 L N 1.753 122.778 121.223 -0.329 0.000 2.127 46 L HA -0.244 4.094 4.340 -0.002 0.000 0.211 46 L C 1.222 177.926 176.870 -0.278 0.000 1.089 46 L CA 1.338 55.925 54.840 -0.423 0.000 0.757 46 L CB -1.081 40.914 42.059 -0.107 0.000 0.899 46 L HN -0.035 nan 8.230 nan 0.000 0.434 47 N N -0.168 118.455 118.700 -0.127 0.000 2.485 47 N HA -0.080 4.659 4.740 -0.002 0.000 0.199 47 N C 0.979 176.442 175.510 -0.079 0.000 1.236 47 N CA 0.480 53.497 53.050 -0.055 0.000 0.852 47 N CB 0.183 38.681 38.487 0.017 0.000 1.018 47 N HN 0.424 nan 8.380 nan 0.000 0.457 48 E N -1.253 118.814 120.200 -0.220 0.000 2.581 48 E HA 0.039 4.388 4.350 -0.002 0.000 0.195 48 E C 1.210 177.520 176.600 -0.484 0.000 0.936 48 E CA -0.017 56.266 56.400 -0.195 0.000 1.387 48 E CB 0.286 30.000 29.700 0.024 0.000 1.424 48 E HN 0.041 nan 8.360 nan 0.000 0.742 49 K N 0.256 120.070 120.400 -0.976 0.000 2.044 49 K HA -0.131 4.187 4.320 -0.002 0.000 0.210 49 K C 0.946 176.917 176.600 -1.047 0.000 1.049 49 K CA 1.878 57.198 56.287 -1.610 0.000 0.927 49 K CB -0.101 31.201 32.500 -1.997 0.000 0.713 49 K HN 0.077 nan 8.250 nan 0.000 0.443 50 F N 0.064 119.781 119.950 -0.388 0.000 2.727 50 F HA 0.175 4.700 4.527 -0.002 0.000 0.302 50 F C 1.381 177.070 175.800 -0.186 0.000 1.097 50 F CA -0.017 57.837 58.000 -0.244 0.000 1.330 50 F CB 0.481 39.364 39.000 -0.195 0.000 1.084 50 F HN -0.104 nan 8.300 nan 0.000 0.578 51 K N 0.206 120.560 120.400 -0.076 0.000 2.379 51 K HA 0.190 4.509 4.320 -0.002 0.000 0.194 51 K C 1.463 178.017 176.600 -0.077 0.000 1.031 51 K CA 0.336 56.591 56.287 -0.054 0.000 1.037 51 K CB 0.028 32.502 32.500 -0.043 0.000 0.824 51 K HN 0.269 nan 8.250 nan 0.000 0.516 52 L N -0.220 120.921 121.223 -0.137 0.000 2.552 52 L HA 0.113 4.452 4.340 -0.002 0.000 0.227 52 L C 0.945 177.746 176.870 -0.115 0.000 1.146 52 L CA 0.490 55.242 54.840 -0.147 0.000 0.858 52 L CB -0.400 41.487 42.059 -0.286 0.000 0.969 52 L HN 0.408 nan 8.230 nan 0.000 0.451 53 G N 0.772 109.517 108.800 -0.092 0.000 2.160 53 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.244 53 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.244 53 G C 0.098 174.954 174.900 -0.073 0.000 1.022 53 G CA -0.207 44.851 45.100 -0.069 0.000 0.741 53 G HN 0.242 nan 8.290 nan 0.000 0.508 54 L N 0.374 121.541 121.223 -0.093 0.000 2.349 54 L HA 0.303 4.641 4.340 -0.002 0.000 0.275 54 L C 1.435 178.266 176.870 -0.065 0.000 1.115 54 L CA -0.792 54.010 54.840 -0.064 0.000 0.820 54 L CB 0.628 42.643 42.059 -0.073 0.000 1.135 54 L HN 0.063 nan 8.230 nan 0.000 0.445 55 D N 2.483 122.852 120.400 -0.052 0.000 2.097 55 D HA -0.138 4.500 4.640 -0.002 0.000 0.195 55 D C 0.130 176.169 176.300 -0.435 0.000 0.989 55 D CA 1.994 55.868 54.000 -0.209 0.000 0.827 55 D CB 0.123 40.869 40.800 -0.090 0.000 0.966 55 D HN 0.288 nan 8.370 nan 0.000 0.456 56 F N 0.447 120.415 119.950 0.030 0.000 2.564 56 F HA 0.308 4.834 4.527 -0.002 0.000 0.361 56 F C -2.308 173.518 175.800 0.044 0.000 1.161 56 F CA -2.140 55.888 58.000 0.047 0.000 1.198 56 F CB 1.514 40.542 39.000 0.046 0.000 1.424 56 F HN -0.365 nan 8.300 nan 0.000 0.517 57 P HA -0.076 nan 4.420 nan 0.000 0.255 57 P C -0.298 177.113 177.300 0.184 0.000 1.151 57 P CA 0.891 63.996 63.100 0.009 0.000 0.767 57 P CB 0.269 31.748 31.700 -0.368 0.000 0.736 58 N N 2.587 121.469 118.700 0.304 0.000 3.185 58 N HA 0.398 5.137 4.740 -0.002 0.000 0.238 58 N C -1.926 173.641 175.510 0.095 0.000 1.451 58 N CA -0.549 52.658 53.050 0.263 0.000 0.888 58 N CB 1.005 39.600 38.487 0.180 0.000 1.413 58 N HN 0.042 nan 8.380 nan 0.000 0.511 59 L N 2.143 123.306 121.223 -0.101 0.000 2.341 59 L HA 0.601 4.940 4.340 -0.002 0.000 0.278 59 L C -1.933 175.013 176.870 0.126 0.000 1.005 59 L CA -1.511 53.219 54.840 -0.183 0.000 0.818 59 L CB 2.257 43.911 42.059 -0.674 0.000 1.259 59 L HN 0.442 nan 8.230 nan 0.000 0.418 60 P HA 0.250 nan 4.420 nan 0.000 0.276 60 P C -1.769 175.556 177.300 0.042 0.000 1.261 60 P CA -0.199 62.909 63.100 0.014 0.000 0.800 60 P CB 1.034 32.608 31.700 -0.211 0.000 1.066 61 Y N -0.909 119.378 120.300 -0.022 0.000 2.562 61 Y HA 0.761 5.310 4.550 -0.002 0.000 0.345 61 Y C -1.854 174.054 175.900 0.012 0.000 1.045 61 Y CA -1.696 56.406 58.100 0.003 0.000 1.028 61 Y CB 1.142 39.627 38.460 0.043 0.000 1.297 61 Y HN 0.271 nan 8.280 nan 0.000 0.463 62 L N 3.535 124.901 121.223 0.239 0.000 2.436 62 L HA 0.697 5.036 4.340 -0.002 0.000 0.268 62 L C -1.780 175.210 176.870 0.199 0.000 0.974 62 L CA -0.735 54.194 54.840 0.148 0.000 0.826 62 L CB 1.782 43.871 42.059 0.051 0.000 1.291 62 L HN 0.768 nan 8.230 nan 0.000 0.406 63 I N 4.108 124.812 120.570 0.223 0.000 2.354 63 I HA 0.325 4.494 4.170 -0.002 0.000 0.286 63 I C -0.973 175.242 176.117 0.164 0.000 1.007 63 I CA -0.344 61.065 61.300 0.182 0.000 1.167 63 I CB 1.498 39.621 38.000 0.204 0.000 1.320 63 I HN 0.535 nan 8.210 nan 0.000 0.458 64 D N 5.910 126.413 120.400 0.172 0.000 2.460 64 D HA 0.459 5.097 4.640 -0.002 0.000 0.268 64 D C 0.716 177.138 176.300 0.204 0.000 1.153 64 D CA 0.506 54.640 54.000 0.224 0.000 0.929 64 D CB 0.711 41.733 40.800 0.371 0.000 1.015 64 D HN 0.786 nan 8.370 nan 0.000 0.502 65 G N 2.886 111.763 108.800 0.128 0.000 2.601 65 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.306 65 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.306 65 G C 1.193 176.104 174.900 0.018 0.000 1.172 65 G CA 0.648 45.794 45.100 0.077 0.000 0.966 65 G HN 0.953 nan 8.290 nan 0.000 0.542 66 A N -0.087 122.693 122.820 -0.066 0.000 2.169 66 A HA 0.316 4.635 4.320 -0.002 0.000 0.212 66 A C 0.978 178.406 177.584 -0.259 0.000 1.153 66 A CA 1.106 53.031 52.037 -0.186 0.000 0.756 66 A CB -0.264 18.571 19.000 -0.275 0.000 0.813 66 A HN 0.693 nan 8.150 nan 0.000 0.471 67 H N 0.930 119.995 119.070 -0.007 0.000 2.705 67 H HA 0.364 4.918 4.556 -0.002 0.000 0.291 67 H C -0.851 174.422 175.328 -0.092 0.000 1.085 67 H CA -0.077 55.922 56.048 -0.082 0.000 1.357 67 H CB 0.652 30.311 29.762 -0.171 0.000 1.419 67 H HN 0.053 nan 8.280 nan 0.000 0.462 68 K N 4.002 124.412 120.400 0.017 0.000 2.265 68 K HA 0.456 4.775 4.320 -0.002 0.000 0.267 68 K C -0.151 176.450 176.600 0.001 0.000 0.994 68 K CA -0.189 56.108 56.287 0.017 0.000 0.860 68 K CB 1.343 33.840 32.500 -0.004 0.000 1.099 68 K HN 0.465 nan 8.250 nan 0.000 0.448 69 I N 1.652 122.226 120.570 0.008 0.000 2.689 69 I HA 0.499 4.667 4.170 -0.002 0.000 0.299 69 I C 0.077 176.240 176.117 0.077 0.000 1.059 69 I CA -0.819 60.475 61.300 -0.009 0.000 1.055 69 I CB 2.412 40.328 38.000 -0.140 0.000 1.243 69 I HN 0.653 nan 8.210 nan 0.000 0.425 70 T N 0.499 115.097 114.554 0.074 0.000 2.864 70 T HA 0.563 4.912 4.350 -0.002 0.000 0.289 70 T C -1.104 173.621 174.700 0.042 0.000 1.082 70 T CA -0.745 61.415 62.100 0.100 0.000 1.009 70 T CB 1.892 70.850 68.868 0.150 0.000 1.234 70 T HN 0.496 nan 8.240 nan 0.000 0.526 71 Q N 0.545 120.365 119.800 0.033 0.000 2.334 71 Q HA -0.138 4.201 4.340 -0.002 0.000 0.295 71 Q C 1.285 177.269 176.000 -0.027 0.000 1.179 71 Q CA 0.689 56.491 55.803 -0.002 0.000 0.704 71 Q CB -1.711 27.014 28.738 -0.022 0.000 0.828 71 Q HN 1.263 nan 8.270 nan 0.000 0.317 72 S N 1.592 117.269 115.700 -0.039 0.000 2.378 72 S HA -0.298 4.170 4.470 -0.002 0.000 0.229 72 S C 1.276 175.836 174.600 -0.067 0.000 1.052 72 S CA 1.835 59.992 58.200 -0.071 0.000 1.084 72 S CB -0.099 63.049 63.200 -0.087 0.000 0.950 72 S HN 0.642 nan 8.310 nan 0.000 0.440 73 N N 2.745 121.425 118.700 -0.034 0.000 2.223 73 N HA 0.070 4.809 4.740 -0.002 0.000 0.185 73 N C 1.936 177.387 175.510 -0.098 0.000 1.016 73 N CA 1.437 54.476 53.050 -0.018 0.000 0.863 73 N CB -1.051 37.465 38.487 0.050 0.000 0.983 73 N HN 0.677 nan 8.380 nan 0.000 0.429 74 A N 1.075 123.851 122.820 -0.073 0.000 1.873 74 A HA -0.040 4.279 4.320 -0.002 0.000 0.215 74 A C 2.302 179.831 177.584 -0.092 0.000 1.186 74 A CA 0.839 52.830 52.037 -0.077 0.000 0.616 74 A CB -0.636 18.334 19.000 -0.050 0.000 0.823 74 A HN 0.202 nan 8.150 nan 0.000 0.442 75 I N -0.305 120.214 120.570 -0.085 0.000 2.163 75 I HA -0.292 3.876 4.170 -0.002 0.000 0.243 75 I C 2.433 178.481 176.117 -0.115 0.000 1.085 75 I CA 1.276 62.538 61.300 -0.064 0.000 1.347 75 I CB -0.424 37.529 38.000 -0.077 0.000 1.044 75 I HN 0.297 nan 8.210 nan 0.000 0.408 76 L N -0.139 120.944 121.223 -0.233 0.000 2.012 76 L HA -0.275 4.063 4.340 -0.002 0.000 0.210 76 L C 2.769 179.248 176.870 -0.653 0.000 1.073 76 L CA 1.433 56.026 54.840 -0.411 0.000 0.748 76 L CB -0.692 41.130 42.059 -0.395 0.000 0.891 76 L HN 0.401 nan 8.230 nan 0.000 0.431 77 C N -1.492 117.370 119.300 -0.730 0.000 2.425 77 C HA -0.219 4.239 4.460 -0.002 0.000 0.277 77 C C 2.707 177.537 174.990 -0.267 0.000 1.280 77 C CA 0.336 58.972 59.018 -0.636 0.000 1.744 77 C CB -0.882 26.636 27.740 -0.370 0.000 1.989 77 C HN 0.519 nan 8.230 nan 0.000 0.491 78 Y N 1.881 122.018 120.300 -0.273 0.000 2.070 78 Y HA -0.191 4.358 4.550 -0.002 0.000 0.280 78 Y C 2.178 177.986 175.900 -0.153 0.000 1.148 78 Y CA 1.598 59.587 58.100 -0.185 0.000 1.125 78 Y CB -0.639 37.727 38.460 -0.157 0.000 0.975 78 Y HN 0.301 nan 8.280 nan 0.000 0.492 79 I N 0.097 120.519 120.570 -0.247 0.000 2.179 79 I HA -0.334 3.834 4.170 -0.002 0.000 0.242 79 I C 2.715 178.731 176.117 -0.168 0.000 1.088 79 I CA 1.317 62.456 61.300 -0.268 0.000 1.357 79 I CB -0.976 36.881 38.000 -0.238 0.000 1.051 79 I HN 0.308 nan 8.210 nan 0.000 0.409 80 A N 0.896 123.590 122.820 -0.209 0.000 1.883 80 A HA -0.240 4.078 4.320 -0.002 0.000 0.217 80 A C 2.425 179.997 177.584 -0.020 0.000 1.186 80 A CA 1.703 53.681 52.037 -0.097 0.000 0.624 80 A CB -0.698 18.229 19.000 -0.123 0.000 0.822 80 A HN 0.317 nan 8.150 nan 0.000 0.444 81 R N -0.368 120.077 120.500 -0.092 0.000 2.127 81 R HA -0.127 4.211 4.340 -0.002 0.000 0.238 81 R C 1.936 178.177 176.300 -0.098 0.000 1.134 81 R CA 1.603 57.659 56.100 -0.073 0.000 0.975 81 R CB -0.239 30.006 30.300 -0.091 0.000 0.865 81 R HN 0.542 nan 8.270 nan 0.000 0.447 82 K N -0.691 119.622 120.400 -0.145 0.000 2.365 82 K HA -0.098 4.221 4.320 -0.002 0.000 0.199 82 K C 0.387 176.759 176.600 -0.380 0.000 1.045 82 K CA 0.973 57.104 56.287 -0.259 0.000 0.962 82 K CB 0.120 32.423 32.500 -0.329 0.000 0.759 82 K HN 0.364 nan 8.250 nan 0.000 0.469 83 H N -0.693 118.320 119.070 -0.096 0.000 2.649 83 H HA 0.218 4.773 4.556 -0.003 0.000 0.258 83 H C -0.934 174.389 175.328 -0.008 0.000 1.165 83 H CA -0.680 55.339 56.048 -0.048 0.000 1.006 83 H CB 0.037 29.775 29.762 -0.040 0.000 1.743 83 H HN 0.111 nan 8.280 nan 0.000 0.609 84 N N 1.180 119.922 118.700 0.071 0.000 2.705 84 N HA -0.177 4.561 4.740 -0.002 0.000 0.255 84 N C -0.599 174.972 175.510 0.101 0.000 1.008 84 N CA 0.316 53.406 53.050 0.067 0.000 0.742 84 N CB -0.833 37.682 38.487 0.048 0.000 0.906 84 N HN 0.440 nan 8.380 nan 0.000 0.541 85 L N -1.688 119.609 121.223 0.123 0.000 3.202 85 L HA 0.274 4.613 4.340 -0.002 0.000 0.278 85 L C 0.594 177.607 176.870 0.239 0.000 1.268 85 L CA -0.268 54.663 54.840 0.152 0.000 1.034 85 L CB 0.691 42.839 42.059 0.149 0.000 1.407 85 L HN 0.399 nan 8.230 nan 0.000 0.581 86 C N 0.623 120.045 119.300 0.204 0.000 3.038 86 C HA 0.607 5.066 4.460 -0.002 0.000 0.279 86 C C 1.270 176.369 174.990 0.181 0.000 1.276 86 C CA 0.313 59.498 59.018 0.278 0.000 1.697 86 C CB -0.728 27.127 27.740 0.192 0.000 2.032 86 C HN 0.781 nan 8.230 nan 0.000 0.636 87 G N 0.837 109.711 108.800 0.123 0.000 2.663 87 G HA2 -0.079 3.880 3.960 -0.002 0.000 0.686 87 G HA3 -0.079 3.880 3.960 -0.002 0.000 0.686 87 G C -0.291 174.655 174.900 0.076 0.000 1.246 87 G CA 0.006 45.160 45.100 0.089 0.000 0.795 87 G HN 0.390 nan 8.290 nan 0.000 0.627 88 E N -0.971 119.267 120.200 0.063 0.000 2.905 88 E HA 0.161 4.510 4.350 -0.002 0.000 0.197 88 E C 1.619 178.247 176.600 0.047 0.000 1.016 88 E CA 0.408 56.839 56.400 0.053 0.000 1.307 88 E CB 0.167 29.896 29.700 0.049 0.000 1.255 88 E HN 0.949 nan 8.360 nan 0.000 0.527 89 T N 0.062 114.643 114.554 0.046 0.000 2.748 89 T HA 0.043 4.392 4.350 -0.002 0.000 0.304 89 T C 1.085 175.811 174.700 0.043 0.000 1.041 89 T CA -0.143 61.982 62.100 0.041 0.000 1.033 89 T CB 1.396 70.287 68.868 0.039 0.000 0.995 89 T HN -0.034 nan 8.240 nan 0.000 0.536 90 E N 0.237 120.460 120.200 0.039 0.000 2.031 90 E HA -0.162 4.187 4.350 -0.002 0.000 0.193 90 E C 2.076 178.704 176.600 0.046 0.000 0.994 90 E CA 1.440 57.864 56.400 0.040 0.000 0.800 90 E CB -0.409 29.311 29.700 0.034 0.000 0.752 90 E HN 0.693 nan 8.360 nan 0.000 0.447 91 E N 0.455 120.683 120.200 0.046 0.000 2.153 91 E HA -0.182 4.166 4.350 -0.002 0.000 0.194 91 E C 1.994 178.632 176.600 0.063 0.000 0.988 91 E CA 0.934 57.367 56.400 0.054 0.000 0.811 91 E CB -0.059 29.669 29.700 0.047 0.000 0.746 91 E HN 0.481 nan 8.360 nan 0.000 0.466 92 E N 0.492 120.725 120.200 0.056 0.000 2.051 92 E HA -0.168 4.181 4.350 -0.002 0.000 0.192 92 E C 2.089 178.728 176.600 0.066 0.000 0.991 92 E CA 1.009 57.445 56.400 0.059 0.000 0.799 92 E CB 0.012 29.747 29.700 0.058 0.000 0.748 92 E HN 0.163 nan 8.360 nan 0.000 0.449 93 K N 0.475 120.915 120.400 0.066 0.000 2.057 93 K HA -0.130 4.188 4.320 -0.002 0.000 0.207 93 K C 2.202 178.845 176.600 0.072 0.000 1.049 93 K CA 1.061 57.391 56.287 0.071 0.000 0.931 93 K CB -0.162 32.379 32.500 0.067 0.000 0.714 93 K HN 0.154 nan 8.250 nan 0.000 0.440 94 I N 0.997 121.610 120.570 0.071 0.000 2.127 94 I HA -0.308 3.861 4.170 -0.002 0.000 0.241 94 I C 2.427 178.605 176.117 0.102 0.000 1.075 94 I CA 1.432 62.777 61.300 0.074 0.000 1.334 94 I CB -0.356 37.687 38.000 0.073 0.000 1.040 94 I HN 0.153 nan 8.210 nan 0.000 0.405 95 R N 0.309 120.896 120.500 0.145 0.000 2.081 95 R HA -0.123 4.216 4.340 -0.002 0.000 0.235 95 R C 2.311 178.707 176.300 0.161 0.000 1.131 95 R CA 1.275 57.524 56.100 0.248 0.000 0.960 95 R CB -0.582 29.851 30.300 0.221 0.000 0.856 95 R HN 0.231 nan 8.270 nan 0.000 0.436 96 V N 1.697 121.652 119.914 0.068 0.000 2.295 96 V HA -0.255 3.864 4.120 -0.002 0.000 0.246 96 V C 1.700 177.792 176.094 -0.003 0.000 1.049 96 V CA 1.967 64.248 62.300 -0.033 0.000 1.024 96 V CB -0.442 31.354 31.823 -0.044 0.000 0.648 96 V HN 0.279 nan 8.190 nan 0.000 0.447 97 D N 0.090 120.521 120.400 0.051 0.000 2.097 97 D HA -0.140 4.499 4.640 -0.002 0.000 0.195 97 D C 2.108 178.427 176.300 0.031 0.000 0.989 97 D CA 1.543 55.577 54.000 0.057 0.000 0.827 97 D CB -0.236 40.597 40.800 0.055 0.000 0.966 97 D HN 0.400 nan 8.370 nan 0.000 0.456 98 I N 0.739 121.322 120.570 0.021 0.000 2.127 98 I HA -0.265 3.904 4.170 -0.002 0.000 0.241 98 I C 2.600 178.696 176.117 -0.035 0.000 1.075 98 I CA 0.866 62.148 61.300 -0.029 0.000 1.334 98 I CB -0.325 37.626 38.000 -0.082 0.000 1.040 98 I HN -0.017 nan 8.210 nan 0.000 0.405 99 L N 0.416 121.645 121.223 0.010 0.000 2.017 99 L HA -0.243 4.095 4.340 -0.002 0.000 0.208 99 L C 2.672 179.538 176.870 -0.006 0.000 1.073 99 L CA 1.581 56.425 54.840 0.008 0.000 0.745 99 L CB -0.659 41.419 42.059 0.032 0.000 0.894 99 L HN 0.336 nan 8.230 nan 0.000 0.432 100 E N 0.422 120.615 120.200 -0.012 0.000 2.108 100 E HA -0.291 4.057 4.350 -0.002 0.000 0.203 100 E C 1.815 178.450 176.600 0.057 0.000 1.022 100 E CA 1.954 58.382 56.400 0.048 0.000 0.823 100 E CB 0.043 29.817 29.700 0.124 0.000 0.744 100 E HN 0.512 nan 8.360 nan 0.000 0.456 101 N N -0.400 118.320 118.700 0.033 0.000 2.336 101 N HA -0.117 4.622 4.740 -0.002 0.000 0.177 101 N C 1.875 177.393 175.510 0.014 0.000 1.018 101 N CA 0.802 53.865 53.050 0.022 0.000 0.878 101 N CB -0.179 38.312 38.487 0.007 0.000 0.997 101 N HN 0.161 nan 8.380 nan 0.000 0.433 102 Q N 1.412 121.207 119.800 -0.008 0.000 2.030 102 Q HA -0.125 4.213 4.340 -0.002 0.000 0.204 102 Q C 2.039 178.076 176.000 0.062 0.000 0.986 102 Q CA 2.529 58.319 55.803 -0.023 0.000 0.843 102 Q CB -0.804 27.869 28.738 -0.108 0.000 0.904 102 Q HN 0.482 nan 8.270 nan 0.000 0.420 103 T N -1.477 113.138 114.554 0.103 0.000 2.699 103 T HA -0.264 4.085 4.350 -0.002 0.000 0.268 103 T C 1.714 176.501 174.700 0.145 0.000 1.036 103 T CA 1.754 63.940 62.100 0.143 0.000 1.147 103 T CB -0.452 68.459 68.868 0.072 0.000 0.862 103 T HN 0.321 nan 8.240 nan 0.000 0.446 104 M N 2.200 121.858 119.600 0.097 0.000 2.117 104 M HA -0.049 4.429 4.480 -0.002 0.000 0.262 104 M C 1.358 177.736 176.300 0.130 0.000 1.065 104 M CA 1.606 56.961 55.300 0.091 0.000 1.114 104 M CB -0.861 31.766 32.600 0.046 0.000 1.361 104 M HN 0.102 nan 8.290 nan 0.000 0.408 105 D N -0.054 120.403 120.400 0.094 0.000 2.084 105 D HA -0.136 4.503 4.640 -0.002 0.000 0.194 105 D C 1.723 178.095 176.300 0.120 0.000 0.990 105 D CA 1.753 55.801 54.000 0.081 0.000 0.826 105 D CB -0.654 40.165 40.800 0.032 0.000 0.971 105 D HN 0.569 nan 8.370 nan 0.000 0.453 106 N N -0.828 117.955 118.700 0.137 0.000 2.166 106 N HA -0.186 4.552 4.740 -0.002 0.000 0.186 106 N C 1.739 177.391 175.510 0.236 0.000 1.019 106 N CA 0.895 54.045 53.050 0.166 0.000 0.856 106 N CB -0.109 38.490 38.487 0.187 0.000 0.993 106 N HN 0.289 nan 8.380 nan 0.000 0.426 107 H N 0.529 119.693 119.070 0.157 0.000 2.321 107 H HA -0.004 4.550 4.556 -0.002 0.000 0.300 107 H C 2.106 177.533 175.328 0.165 0.000 1.087 107 H CA 1.646 57.796 56.048 0.170 0.000 1.319 107 H CB 0.105 29.952 29.762 0.141 0.000 1.379 107 H HN 0.139 nan 8.280 nan 0.000 0.501 108 M N 0.075 119.852 119.600 0.295 0.000 2.132 108 M HA -0.195 4.283 4.480 -0.002 0.000 0.263 108 M C 2.297 178.661 176.300 0.107 0.000 1.065 108 M CA 1.673 57.085 55.300 0.187 0.000 1.122 108 M CB -0.275 32.409 32.600 0.141 0.000 1.365 108 M HN 0.498 nan 8.290 nan 0.000 0.411 109 Q N 0.121 120.004 119.800 0.138 0.000 2.152 109 Q HA -0.225 4.114 4.340 -0.002 0.000 0.206 109 Q C 2.028 178.137 176.000 0.181 0.000 0.985 109 Q CA 1.341 57.249 55.803 0.176 0.000 0.863 109 Q CB -0.366 28.500 28.738 0.212 0.000 0.904 109 Q HN 0.366 nan 8.270 nan 0.000 0.422 110 L N 0.410 121.707 121.223 0.123 0.000 2.005 110 L HA -0.006 4.332 4.340 -0.002 0.000 0.207 110 L C 2.188 178.906 176.870 -0.253 0.000 1.072 110 L CA 2.319 57.041 54.840 -0.198 0.000 0.744 110 L CB -1.107 40.855 42.059 -0.162 0.000 0.895 110 L HN 0.169 nan 8.230 nan 0.000 0.433 111 G N -0.755 107.947 108.800 -0.164 0.000 2.450 111 G HA2 -0.301 3.657 3.960 -0.002 0.000 0.220 111 G HA3 -0.301 3.657 3.960 -0.002 0.000 0.220 111 G C 1.582 176.392 174.900 -0.151 0.000 1.130 111 G CA 1.119 46.001 45.100 -0.363 0.000 0.760 111 G HN 0.408 nan 8.290 nan 0.000 0.557 112 M N 0.387 119.951 119.600 -0.060 0.000 2.080 112 M HA -0.036 4.442 4.480 -0.002 0.000 0.260 112 M C 2.638 178.941 176.300 0.005 0.000 1.068 112 M CA 1.730 57.025 55.300 -0.010 0.000 1.109 112 M CB -0.368 32.241 32.600 0.015 0.000 1.342 112 M HN 0.495 nan 8.290 nan 0.000 0.405 113 I N -2.976 117.576 120.570 -0.030 0.000 2.439 113 I HA -0.167 4.002 4.170 -0.002 0.000 0.251 113 I C 2.143 178.358 176.117 0.164 0.000 1.139 113 I CA 1.013 62.336 61.300 0.039 0.000 1.438 113 I CB -0.704 37.266 38.000 -0.051 0.000 1.085 113 I HN 0.207 nan 8.210 nan 0.000 0.427 114 C N 0.460 119.731 119.300 -0.048 0.000 2.446 114 C HA -0.061 4.398 4.460 -0.002 0.000 0.279 114 C C 2.481 177.266 174.990 -0.341 0.000 1.366 114 C CA 0.601 59.477 59.018 -0.236 0.000 1.763 114 C CB -1.271 26.267 27.740 -0.337 0.000 1.929 114 C HN 0.577 nan 8.230 nan 0.000 0.509 115 Y N 0.082 120.244 120.300 -0.230 0.000 2.500 115 Y HA 0.174 4.723 4.550 -0.002 0.000 0.270 115 Y C 1.219 177.067 175.900 -0.087 0.000 1.134 115 Y CA 0.337 58.318 58.100 -0.199 0.000 1.293 115 Y CB -0.299 38.011 38.460 -0.250 0.000 1.063 115 Y HN 0.213 nan 8.280 nan 0.000 0.534 116 N N 1.331 120.092 118.700 0.101 0.000 2.475 116 N HA 0.029 4.767 4.740 -0.002 0.000 0.267 116 N C -1.998 173.583 175.510 0.118 0.000 1.169 116 N CA -1.759 51.352 53.050 0.101 0.000 0.947 116 N CB 1.324 39.870 38.487 0.098 0.000 1.061 116 N HN -0.055 nan 8.380 nan 0.000 0.466 117 P HA -0.129 nan 4.420 nan 0.000 0.216 117 P C -0.305 177.065 177.300 0.116 0.000 1.150 117 P CA 1.435 64.589 63.100 0.090 0.000 0.843 117 P CB 0.224 31.964 31.700 0.068 0.000 0.787 118 E N -2.000 118.263 120.200 0.106 0.000 2.311 118 E HA 0.034 4.383 4.350 -0.002 0.000 0.198 118 E C 0.917 177.581 176.600 0.106 0.000 1.115 118 E CA -0.397 56.057 56.400 0.090 0.000 1.140 118 E CB -0.840 28.891 29.700 0.051 0.000 1.204 118 E HN 0.224 nan 8.360 nan 0.000 0.446 119 F N 2.006 121.968 119.950 0.020 0.000 2.087 119 F HA -0.316 4.210 4.527 -0.002 0.000 0.299 119 F C 2.055 177.874 175.800 0.031 0.000 1.100 119 F CA 1.912 59.925 58.000 0.020 0.000 1.226 119 F CB 0.146 39.169 39.000 0.039 0.000 0.983 119 F HN 0.050 nan 8.300 nan 0.000 0.479 120 E N 0.465 120.610 120.200 -0.092 0.000 2.160 120 E HA -0.233 4.115 4.350 -0.002 0.000 0.195 120 E C 2.184 178.667 176.600 -0.195 0.000 0.991 120 E CA 1.474 57.754 56.400 -0.200 0.000 0.810 120 E CB -0.284 29.428 29.700 0.019 0.000 0.742 120 E HN 0.533 nan 8.360 nan 0.000 0.466 121 K N -0.686 119.646 120.400 -0.114 0.000 2.116 121 K HA -0.062 4.257 4.320 -0.002 0.000 0.203 121 K C 1.555 178.099 176.600 -0.093 0.000 1.052 121 K CA 0.664 56.905 56.287 -0.077 0.000 0.952 121 K CB 0.064 32.547 32.500 -0.028 0.000 0.729 121 K HN 0.075 nan 8.250 nan 0.000 0.446 122 L N 1.616 122.769 121.223 -0.116 0.000 2.313 122 L HA -0.009 4.329 4.340 -0.002 0.000 0.214 122 L C 2.168 178.977 176.870 -0.102 0.000 1.119 122 L CA 1.295 56.087 54.840 -0.080 0.000 0.809 122 L CB -0.474 41.559 42.059 -0.043 0.000 0.933 122 L HN 0.123 nan 8.230 nan 0.000 0.449 123 K N 0.200 120.441 120.400 -0.265 0.000 2.059 123 K HA -0.215 4.104 4.320 -0.002 0.000 0.212 123 K C -0.425 176.154 176.600 -0.035 0.000 1.050 123 K CA 1.815 57.961 56.287 -0.235 0.000 0.927 123 K CB -0.894 31.312 32.500 -0.490 0.000 0.714 123 K HN 0.213 nan 8.250 nan 0.000 0.447 124 P HA -0.206 nan 4.420 nan 0.000 0.216 124 P C 0.772 178.089 177.300 0.027 0.000 1.153 124 P CA 1.429 64.524 63.100 -0.009 0.000 0.858 124 P CB 0.033 31.718 31.700 -0.025 0.000 0.789 125 K N -1.475 118.944 120.400 0.032 0.000 2.062 125 K HA -0.182 4.137 4.320 -0.002 0.000 0.205 125 K C 2.235 178.875 176.600 0.067 0.000 1.051 125 K CA 1.076 57.385 56.287 0.037 0.000 0.941 125 K CB -0.663 31.854 32.500 0.029 0.000 0.719 125 K HN 0.027 nan 8.250 nan 0.000 0.440 126 Y N 1.493 121.784 120.300 -0.015 0.000 2.165 126 Y HA -0.211 4.337 4.550 -0.002 0.000 0.286 126 Y C 1.765 177.684 175.900 0.031 0.000 1.155 126 Y CA 1.566 59.666 58.100 0.001 0.000 1.164 126 Y CB -0.032 38.426 38.460 -0.004 0.000 0.978 126 Y HN 0.020 nan 8.280 nan 0.000 0.513 127 L N 0.054 121.424 121.223 0.245 0.000 2.093 127 L HA -0.202 4.137 4.340 -0.002 0.000 0.208 127 L C 2.544 179.446 176.870 0.053 0.000 1.085 127 L CA 1.772 56.718 54.840 0.177 0.000 0.755 127 L CB -0.574 41.579 42.059 0.157 0.000 0.904 127 L HN 0.315 nan 8.230 nan 0.000 0.435 128 E N 0.564 120.780 120.200 0.026 0.000 2.110 128 E HA -0.243 4.105 4.350 -0.002 0.000 0.193 128 E C 1.753 178.334 176.600 -0.032 0.000 0.988 128 E CA 1.378 57.778 56.400 0.001 0.000 0.804 128 E CB 0.156 29.855 29.700 -0.001 0.000 0.745 128 E HN 0.570 nan 8.360 nan 0.000 0.458 129 E N 0.090 120.240 120.200 -0.083 0.000 2.318 129 E HA -0.089 4.260 4.350 -0.002 0.000 0.193 129 E C 2.006 178.500 176.600 -0.176 0.000 0.998 129 E CA 0.008 56.329 56.400 -0.131 0.000 0.859 129 E CB 0.052 29.648 29.700 -0.174 0.000 0.812 129 E HN 0.161 nan 8.360 nan 0.000 0.492 130 L N 2.129 123.228 121.223 -0.207 0.000 2.013 130 L HA -0.140 4.199 4.340 -0.002 0.000 0.212 130 L C -0.954 175.859 176.870 -0.095 0.000 1.073 130 L CA 2.187 56.902 54.840 -0.208 0.000 0.753 130 L CB -1.053 40.946 42.059 -0.100 0.000 0.890 130 L HN -0.017 nan 8.230 nan 0.000 0.432 131 P HA -0.213 nan 4.420 nan 0.000 0.216 131 P C 1.453 178.794 177.300 0.070 0.000 1.154 131 P CA 1.606 64.779 63.100 0.123 0.000 0.865 131 P CB 0.049 31.831 31.700 0.136 0.000 0.789 132 E N 0.305 120.504 120.200 -0.003 0.000 2.051 132 E HA -0.192 4.157 4.350 -0.002 0.000 0.192 132 E C 1.794 178.330 176.600 -0.106 0.000 0.991 132 E CA 1.646 58.025 56.400 -0.036 0.000 0.799 132 E CB -0.621 29.046 29.700 -0.055 0.000 0.748 132 E HN 0.091 nan 8.360 nan 0.000 0.449 133 K N -0.344 119.972 120.400 -0.141 0.000 2.032 133 K HA -0.169 4.150 4.320 -0.002 0.000 0.209 133 K C 2.022 178.544 176.600 -0.130 0.000 1.048 133 K CA 1.398 57.588 56.287 -0.162 0.000 0.927 133 K CB -0.273 32.114 32.500 -0.189 0.000 0.712 133 K HN 0.114 nan 8.250 nan 0.000 0.441 134 L N 1.718 122.827 121.223 -0.191 0.000 2.017 134 L HA -0.174 4.165 4.340 -0.002 0.000 0.208 134 L C 2.341 178.847 176.870 -0.607 0.000 1.073 134 L CA 1.702 56.333 54.840 -0.349 0.000 0.745 134 L CB -0.896 40.864 42.059 -0.499 0.000 0.894 134 L HN 0.154 nan 8.230 nan 0.000 0.432 135 K N -0.272 119.776 120.400 -0.586 0.000 2.044 135 K HA -0.213 4.105 4.320 -0.002 0.000 0.210 135 K C 2.146 178.648 176.600 -0.163 0.000 1.049 135 K CA 1.525 57.614 56.287 -0.330 0.000 0.927 135 K CB -0.222 32.301 32.500 0.039 0.000 0.713 135 K HN 0.236 nan 8.250 nan 0.000 0.443 136 L N -0.250 120.875 121.223 -0.164 0.000 2.012 136 L HA -0.241 4.098 4.340 -0.002 0.000 0.210 136 L C 2.416 179.219 176.870 -0.112 0.000 1.073 136 L CA 1.568 56.303 54.840 -0.175 0.000 0.748 136 L CB -0.697 41.179 42.059 -0.306 0.000 0.891 136 L HN 0.243 nan 8.230 nan 0.000 0.431 137 Y N -0.482 119.778 120.300 -0.067 0.000 2.181 137 Y HA -0.277 4.272 4.550 -0.002 0.000 0.288 137 Y C 3.106 179.086 175.900 0.134 0.000 1.146 137 Y CA 1.745 59.896 58.100 0.085 0.000 1.164 137 Y CB -0.684 37.757 38.460 -0.031 0.000 0.982 137 Y HN 0.132 nan 8.280 nan 0.000 0.515 138 S N -0.155 115.608 115.700 0.106 0.000 2.351 138 S HA -0.270 4.198 4.470 -0.002 0.000 0.220 138 S C 1.996 176.651 174.600 0.092 0.000 1.035 138 S CA 1.845 60.087 58.200 0.069 0.000 1.031 138 S CB -0.344 62.880 63.200 0.040 0.000 0.928 138 S HN 0.528 nan 8.310 nan 0.000 0.433 139 E N -0.366 119.890 120.200 0.093 0.000 2.070 139 E HA -0.157 4.191 4.350 -0.002 0.000 0.197 139 E C 1.777 178.468 176.600 0.151 0.000 1.004 139 E CA 1.637 58.096 56.400 0.097 0.000 0.805 139 E CB -0.323 29.419 29.700 0.070 0.000 0.744 139 E HN 0.563 nan 8.360 nan 0.000 0.451 140 F N 0.779 120.730 119.950 0.001 0.000 2.075 140 F HA -0.182 4.344 4.527 -0.002 0.000 0.297 140 F C 2.053 177.852 175.800 -0.002 0.000 1.113 140 F CA 1.134 59.149 58.000 0.025 0.000 1.218 140 F CB -0.766 38.276 39.000 0.071 0.000 0.984 140 F HN 0.066 nan 8.300 nan 0.000 0.472 141 L N 0.096 121.234 121.223 -0.142 0.000 1.976 141 L HA 0.107 4.446 4.340 -0.002 0.000 0.209 141 L C 1.795 178.459 176.870 -0.344 0.000 1.071 141 L CA 1.959 56.467 54.840 -0.553 0.000 0.746 141 L CB -1.295 40.266 42.059 -0.830 0.000 0.890 141 L HN 0.513 nan 8.230 nan 0.000 0.432 142 G N -0.904 107.787 108.800 -0.181 0.000 2.531 142 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.274 142 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.274 142 G C 0.601 175.422 174.900 -0.132 0.000 1.159 142 G CA 0.334 45.365 45.100 -0.115 0.000 0.969 142 G HN 0.291 nan 8.290 nan 0.000 0.554 143 K N 1.599 121.929 120.400 -0.117 0.000 2.437 143 K HA 0.182 4.501 4.320 -0.002 0.000 0.198 143 K C 1.319 177.831 176.600 -0.148 0.000 1.024 143 K CA 0.030 56.250 56.287 -0.112 0.000 1.148 143 K CB 0.226 32.680 32.500 -0.076 0.000 0.860 143 K HN 0.470 nan 8.250 nan 0.000 0.515 144 R N 1.560 121.943 120.500 -0.194 0.000 2.490 144 R HA 0.053 4.391 4.340 -0.002 0.000 0.280 144 R C -1.339 174.793 176.300 -0.281 0.000 1.077 144 R CA -1.234 54.739 56.100 -0.212 0.000 1.065 144 R CB 0.325 30.484 30.300 -0.234 0.000 1.003 144 R HN -0.084 nan 8.270 nan 0.000 0.470 145 P HA -0.105 nan 4.420 nan 0.000 0.220 145 P C -0.502 176.333 177.300 -0.776 0.000 1.152 145 P CA 1.187 63.933 63.100 -0.590 0.000 0.812 145 P CB 0.345 31.663 31.700 -0.635 0.000 0.792 146 W N -2.571 118.704 121.300 -0.042 0.000 2.902 146 W HA 0.414 5.071 4.660 -0.004 0.000 0.346 146 W C 1.035 177.453 176.519 -0.168 0.000 1.139 146 W CA -1.035 56.318 57.345 0.014 0.000 1.139 146 W CB 0.390 29.904 29.460 0.091 0.000 1.439 146 W HN -0.319 nan 8.180 nan 0.000 0.558 147 F N 1.098 121.166 119.950 0.195 0.000 2.146 147 F HA -0.151 4.375 4.527 -0.003 0.000 0.298 147 F C 2.307 178.035 175.800 -0.121 0.000 1.096 147 F CA 2.084 60.035 58.000 -0.081 0.000 1.275 147 F CB -0.890 38.051 39.000 -0.099 0.000 1.008 147 F HN 0.500 nan 8.300 nan 0.000 0.480 148 A N -0.552 122.370 122.820 0.171 0.000 1.930 148 A HA 0.339 4.657 4.320 -0.002 0.000 0.217 148 A C 1.715 179.327 177.584 0.047 0.000 1.175 148 A CA 1.823 53.910 52.037 0.083 0.000 0.627 148 A CB -0.976 18.075 19.000 0.084 0.000 0.815 148 A HN 0.503 nan 8.150 nan 0.000 0.443 149 G N -1.694 107.156 108.800 0.084 0.000 2.579 149 G HA2 0.016 3.974 3.960 -0.002 0.000 0.080 149 G HA3 0.016 3.974 3.960 -0.002 0.000 0.080 149 G C 0.178 175.148 174.900 0.116 0.000 1.040 149 G CA 0.183 45.313 45.100 0.051 0.000 1.118 149 G HN 0.177 nan 8.290 nan 0.000 0.485 150 N N 0.644 119.417 118.700 0.121 0.000 2.416 150 N HA 0.132 4.871 4.740 -0.002 0.000 0.177 150 N C 0.700 176.416 175.510 0.342 0.000 1.036 150 N CA 0.993 54.138 53.050 0.158 0.000 0.901 150 N CB 0.120 38.662 38.487 0.091 0.000 0.976 150 N HN 0.542 nan 8.380 nan 0.000 0.444 151 K N 0.928 121.501 120.400 0.287 0.000 2.138 151 K HA 0.327 4.645 4.320 -0.002 0.000 0.263 151 K C -0.590 176.070 176.600 0.101 0.000 0.965 151 K CA -0.716 55.714 56.287 0.237 0.000 0.868 151 K CB 1.883 34.456 32.500 0.122 0.000 1.083 151 K HN -0.084 nan 8.250 nan 0.000 0.443 152 I N 3.034 123.407 120.570 -0.329 0.000 2.634 152 I HA 0.105 4.274 4.170 -0.002 0.000 0.284 152 I C -0.571 175.406 176.117 -0.234 0.000 1.124 152 I CA 0.315 61.148 61.300 -0.779 0.000 1.417 152 I CB 0.864 38.026 38.000 -1.396 0.000 1.396 152 I HN 1.064 nan 8.210 nan 0.000 0.571 153 T N 2.703 117.189 114.554 -0.114 0.000 2.838 153 T HA 0.303 4.652 4.350 -0.002 0.000 0.292 153 T C 0.551 175.330 174.700 0.132 0.000 1.113 153 T CA -0.515 61.600 62.100 0.025 0.000 1.008 153 T CB 1.021 69.879 68.868 -0.016 0.000 1.259 153 T HN 0.574 nan 8.240 nan 0.000 0.520 154 F N 1.088 121.086 119.950 0.080 0.000 2.333 154 F HA 0.005 4.530 4.527 -0.003 0.000 0.300 154 F C 1.907 177.829 175.800 0.204 0.000 1.083 154 F CA 0.978 59.011 58.000 0.056 0.000 1.395 154 F CB -1.347 37.586 39.000 -0.113 0.000 1.056 154 F HN 0.351 nan 8.300 nan 0.000 0.529 155 V N -1.656 117.949 119.914 -0.516 0.000 2.626 155 V HA -0.191 3.928 4.120 -0.002 0.000 0.252 155 V C 1.848 177.915 176.094 -0.045 0.000 1.067 155 V CA 1.879 63.968 62.300 -0.352 0.000 1.081 155 V CB -0.940 30.642 31.823 -0.401 0.000 0.686 155 V HN 0.302 nan 8.190 nan 0.000 0.468 156 D N 0.534 121.002 120.400 0.114 0.000 2.178 156 D HA -0.123 4.516 4.640 -0.002 0.000 0.201 156 D C 1.913 178.258 176.300 0.075 0.000 0.980 156 D CA 1.575 55.715 54.000 0.233 0.000 0.842 156 D CB -0.147 40.791 40.800 0.230 0.000 0.948 156 D HN 0.571 nan 8.370 nan 0.000 0.472 157 F N 0.799 120.752 119.950 0.004 0.000 2.163 157 F HA 0.008 4.533 4.527 -0.003 0.000 0.297 157 F C 2.479 178.299 175.800 0.032 0.000 1.094 157 F CA 0.369 58.365 58.000 -0.007 0.000 1.290 157 F CB -0.639 38.431 39.000 0.116 0.000 1.017 157 F HN -0.118 nan 8.300 nan 0.000 0.483 158 L N -0.705 120.648 121.223 0.217 0.000 2.056 158 L HA -0.181 4.157 4.340 -0.002 0.000 0.207 158 L C 2.330 179.191 176.870 -0.014 0.000 1.078 158 L CA 0.708 55.611 54.840 0.105 0.000 0.749 158 L CB -0.695 41.406 42.059 0.070 0.000 0.901 158 L HN -0.018 nan 8.230 nan 0.000 0.433 159 V N -0.952 118.877 119.914 -0.141 0.000 2.358 159 V HA -0.333 3.786 4.120 -0.002 0.000 0.246 159 V C 2.178 178.156 176.094 -0.193 0.000 1.047 159 V CA 1.856 63.925 62.300 -0.384 0.000 1.035 159 V CB -0.732 30.541 31.823 -0.917 0.000 0.658 159 V HN 0.430 nan 8.190 nan 0.000 0.452 160 Y N 1.637 121.895 120.300 -0.071 0.000 2.053 160 Y HA -0.348 4.201 4.550 -0.001 0.000 0.277 160 Y C 2.474 178.368 175.900 -0.011 0.000 1.159 160 Y CA 2.394 60.486 58.100 -0.014 0.000 1.125 160 Y CB -0.499 37.565 38.460 -0.661 0.000 0.969 160 Y HN 0.365 nan 8.280 nan 0.000 0.492 161 D N -0.124 120.171 120.400 -0.174 0.000 2.154 161 D HA -0.234 4.405 4.640 -0.002 0.000 0.190 161 D C 2.151 178.363 176.300 -0.148 0.000 1.003 161 D CA 2.312 56.239 54.000 -0.121 0.000 0.849 161 D CB -0.479 40.426 40.800 0.176 0.000 0.942 161 D HN 0.292 nan 8.370 nan 0.000 0.446 162 V N 0.484 120.358 119.914 -0.067 0.000 2.255 162 V HA -0.255 3.864 4.120 -0.002 0.000 0.247 162 V C 2.774 178.881 176.094 0.021 0.000 1.051 162 V CA 1.640 63.937 62.300 -0.004 0.000 1.018 162 V CB -0.635 31.155 31.823 -0.054 0.000 0.641 162 V HN 0.302 nan 8.190 nan 0.000 0.445 163 L N 0.079 121.224 121.223 -0.131 0.000 2.012 163 L HA -0.229 4.109 4.340 -0.002 0.000 0.210 163 L C 2.484 179.336 176.870 -0.029 0.000 1.073 163 L CA 2.186 56.990 54.840 -0.060 0.000 0.748 163 L CB -0.836 41.200 42.059 -0.038 0.000 0.891 163 L HN 0.399 nan 8.230 nan 0.000 0.431 164 D N 0.485 120.746 120.400 -0.231 0.000 2.104 164 D HA -0.203 4.436 4.640 -0.002 0.000 0.194 164 D C 2.278 178.516 176.300 -0.103 0.000 0.994 164 D CA 1.357 55.223 54.000 -0.224 0.000 0.830 164 D CB -0.117 40.348 40.800 -0.559 0.000 0.959 164 D HN 0.195 nan 8.370 nan 0.000 0.452 165 L N -0.799 120.330 121.223 -0.157 0.000 2.187 165 L HA -0.187 4.152 4.340 -0.002 0.000 0.213 165 L C 2.038 178.773 176.870 -0.224 0.000 1.100 165 L CA 1.223 55.943 54.840 -0.199 0.000 0.765 165 L CB -0.395 41.478 42.059 -0.311 0.000 0.904 165 L HN 0.249 nan 8.230 nan 0.000 0.437 166 H N -1.038 118.037 119.070 0.008 0.000 2.465 166 H HA -0.019 4.535 4.556 -0.002 0.000 0.289 166 H C 2.262 177.674 175.328 0.140 0.000 1.022 166 H CA 0.698 56.796 56.048 0.085 0.000 1.340 166 H CB 0.160 29.955 29.762 0.055 0.000 1.437 166 H HN 0.233 nan 8.280 nan 0.000 0.539 167 R N 0.937 121.550 120.500 0.187 0.000 2.189 167 R HA -0.039 4.300 4.340 -0.002 0.000 0.218 167 R C 1.387 177.783 176.300 0.159 0.000 1.074 167 R CA 1.327 57.527 56.100 0.167 0.000 0.991 167 R CB -0.392 29.992 30.300 0.141 0.000 0.883 167 R HN 0.325 nan 8.270 nan 0.000 0.457 168 I N 0.258 120.925 120.570 0.162 0.000 2.333 168 I HA -0.154 4.015 4.170 -0.002 0.000 0.246 168 I C 2.131 178.431 176.117 0.304 0.000 1.106 168 I CA 0.983 62.408 61.300 0.208 0.000 1.411 168 I CB -0.227 37.895 38.000 0.203 0.000 1.082 168 I HN 0.055 nan 8.210 nan 0.000 0.420 169 F N 1.593 121.577 119.950 0.056 0.000 2.128 169 F HA -0.085 4.441 4.527 -0.003 0.000 0.295 169 F C 1.285 177.087 175.800 0.003 0.000 1.100 169 F CA 1.032 58.964 58.000 -0.113 0.000 1.260 169 F CB 0.334 39.087 39.000 -0.412 0.000 1.009 169 F HN -0.072 nan 8.300 nan 0.000 0.476 170 E N -0.335 119.977 120.200 0.185 0.000 2.731 170 E HA 0.289 4.637 4.350 -0.002 0.000 0.248 170 E C -2.222 174.463 176.600 0.142 0.000 1.084 170 E CA -2.522 53.948 56.400 0.115 0.000 0.776 170 E CB 1.107 30.921 29.700 0.189 0.000 1.404 170 E HN -0.071 nan 8.360 nan 0.000 0.395 171 P HA -0.222 nan 4.420 nan 0.000 0.216 171 P C 0.421 177.784 177.300 0.105 0.000 1.154 171 P CA 1.597 64.760 63.100 0.106 0.000 0.865 171 P CB 0.280 32.028 31.700 0.080 0.000 0.789 172 K N -0.860 119.593 120.400 0.089 0.000 2.439 172 K HA -0.073 4.245 4.320 -0.002 0.000 0.197 172 K C 2.137 178.801 176.600 0.107 0.000 1.041 172 K CA 1.088 57.423 56.287 0.079 0.000 0.970 172 K CB -0.835 31.697 32.500 0.053 0.000 0.773 172 K HN 0.349 nan 8.250 nan 0.000 0.479 173 C N 0.005 119.392 119.300 0.146 0.000 2.396 173 C HA -0.110 4.348 4.460 -0.002 0.000 0.277 173 C C 1.940 177.097 174.990 0.278 0.000 1.231 173 C CA 0.365 59.502 59.018 0.199 0.000 1.775 173 C CB -0.956 26.913 27.740 0.216 0.000 2.036 173 C HN 0.234 nan 8.230 nan 0.000 0.484 174 L N 1.304 122.675 121.223 0.247 0.000 2.509 174 L HA 0.133 4.471 4.340 -0.002 0.000 0.222 174 L C 2.033 179.033 176.870 0.216 0.000 1.123 174 L CA 1.346 56.378 54.840 0.320 0.000 0.856 174 L CB -0.923 41.283 42.059 0.244 0.000 0.985 174 L HN 0.263 nan 8.230 nan 0.000 0.456 175 D N 0.466 120.923 120.400 0.096 0.000 2.158 175 D HA -0.205 4.433 4.640 -0.002 0.000 0.197 175 D C 2.142 178.374 176.300 -0.113 0.000 0.995 175 D CA 1.533 55.538 54.000 0.009 0.000 0.846 175 D CB -0.044 40.755 40.800 -0.001 0.000 0.941 175 D HN 0.318 nan 8.370 nan 0.000 0.456 176 A N -0.453 122.180 122.820 -0.312 0.000 2.209 176 A HA 0.019 4.337 4.320 -0.002 0.000 0.212 176 A C 0.181 177.191 177.584 -0.958 0.000 1.158 176 A CA 0.257 51.883 52.037 -0.685 0.000 0.742 176 A CB -0.366 18.077 19.000 -0.929 0.000 0.790 176 A HN 0.129 nan 8.150 nan 0.000 0.472 177 F N -0.313 119.663 119.950 0.043 0.000 2.564 177 F HA 0.323 4.849 4.527 -0.003 0.000 0.368 177 F C -1.650 174.180 175.800 0.050 0.000 1.127 177 F CA -2.476 55.553 58.000 0.047 0.000 1.170 177 F CB 1.180 40.217 39.000 0.063 0.000 1.397 177 F HN -0.026 nan 8.300 nan 0.000 0.493 178 P HA -0.232 nan 4.420 nan 0.000 0.215 178 P C 0.952 178.314 177.300 0.104 0.000 1.153 178 P CA 2.021 65.171 63.100 0.085 0.000 0.853 178 P CB 0.101 31.823 31.700 0.036 0.000 0.788 179 N N 0.174 118.936 118.700 0.104 0.000 2.205 179 N HA -0.126 4.613 4.740 -0.002 0.000 0.186 179 N C 2.036 177.615 175.510 0.115 0.000 1.015 179 N CA 0.757 53.849 53.050 0.070 0.000 0.862 179 N CB -0.999 37.505 38.487 0.027 0.000 0.986 179 N HN 0.143 nan 8.380 nan 0.000 0.429 180 L N 0.217 121.550 121.223 0.182 0.000 2.109 180 L HA -0.007 4.331 4.340 -0.002 0.000 0.207 180 L C 2.513 179.563 176.870 0.300 0.000 1.086 180 L CA 1.004 55.988 54.840 0.240 0.000 0.760 180 L CB -0.299 41.894 42.059 0.223 0.000 0.910 180 L HN 0.210 nan 8.230 nan 0.000 0.437 181 K N 0.022 120.558 120.400 0.227 0.000 2.057 181 K HA -0.154 4.165 4.320 -0.002 0.000 0.206 181 K C 1.647 178.342 176.600 0.159 0.000 1.050 181 K CA 1.348 57.749 56.287 0.191 0.000 0.935 181 K CB -0.053 32.531 32.500 0.140 0.000 0.715 181 K HN 0.233 nan 8.250 nan 0.000 0.439 182 D N 0.283 120.758 120.400 0.125 0.000 2.178 182 D HA -0.162 4.476 4.640 -0.002 0.000 0.201 182 D C 1.556 177.899 176.300 0.070 0.000 0.980 182 D CA 0.750 54.788 54.000 0.063 0.000 0.842 182 D CB -0.163 40.647 40.800 0.017 0.000 0.948 182 D HN 0.099 nan 8.370 nan 0.000 0.472 183 F N 1.619 121.577 119.950 0.013 0.000 2.075 183 F HA -0.130 4.396 4.527 -0.001 0.000 0.297 183 F C 2.148 178.050 175.800 0.170 0.000 1.113 183 F CA 1.168 59.197 58.000 0.048 0.000 1.218 183 F CB -0.438 38.631 39.000 0.115 0.000 0.984 183 F HN -0.160 nan 8.300 nan 0.000 0.472 184 I N -0.259 120.386 120.570 0.124 0.000 2.194 184 I HA -0.360 3.809 4.170 -0.002 0.000 0.246 184 I C 2.446 178.591 176.117 0.047 0.000 1.093 184 I CA 1.584 62.953 61.300 0.116 0.000 1.355 184 I CB -0.821 37.353 38.000 0.290 0.000 1.046 184 I HN 0.166 nan 8.210 nan 0.000 0.413 185 S N 0.212 115.937 115.700 0.041 0.000 2.355 185 S HA -0.205 4.264 4.470 -0.002 0.000 0.222 185 S C 2.069 176.646 174.600 -0.040 0.000 1.031 185 S CA 1.278 59.484 58.200 0.010 0.000 0.993 185 S CB -0.344 62.864 63.200 0.013 0.000 0.859 185 S HN 0.359 nan 8.310 nan 0.000 0.453 186 R N -0.086 120.368 120.500 -0.077 0.000 2.105 186 R HA -0.112 4.226 4.340 -0.002 0.000 0.239 186 R C 2.073 178.359 176.300 -0.023 0.000 1.135 186 R CA 1.429 57.467 56.100 -0.103 0.000 0.967 186 R CB -0.352 29.793 30.300 -0.259 0.000 0.861 186 R HN 0.420 nan 8.270 nan 0.000 0.442 187 F N 1.438 121.224 119.950 -0.273 0.000 2.074 187 F HA -0.064 4.463 4.527 -0.000 0.000 0.293 187 F C 1.739 177.327 175.800 -0.354 0.000 1.116 187 F CA 1.620 59.396 58.000 -0.374 0.000 1.212 187 F CB -0.090 38.435 39.000 -0.791 0.000 0.998 187 F HN 0.018 nan 8.300 nan 0.000 0.471 188 E N -0.360 119.716 120.200 -0.208 0.000 2.401 188 E HA -0.101 4.248 4.350 -0.002 0.000 0.199 188 E C 2.112 178.598 176.600 -0.190 0.000 1.023 188 E CA 0.601 56.869 56.400 -0.221 0.000 0.859 188 E CB -0.453 29.218 29.700 -0.048 0.000 0.780 188 E HN 0.586 nan 8.360 nan 0.000 0.523 189 G N 0.659 109.366 108.800 -0.154 0.000 2.777 189 G HA2 0.028 3.987 3.960 -0.002 0.000 0.211 189 G HA3 0.028 3.987 3.960 -0.002 0.000 0.211 189 G C 0.624 175.463 174.900 -0.102 0.000 1.149 189 G CA -0.315 44.725 45.100 -0.100 0.000 0.785 189 G HN 0.029 nan 8.290 nan 0.000 0.536 190 L N 0.958 122.079 121.223 -0.170 0.000 2.490 190 L HA 0.090 4.429 4.340 -0.002 0.000 0.274 190 L C 1.721 178.537 176.870 -0.091 0.000 1.201 190 L CA -0.311 54.462 54.840 -0.112 0.000 0.869 190 L CB 0.850 42.790 42.059 -0.200 0.000 1.123 190 L HN 0.229 nan 8.230 nan 0.000 0.484 191 E N 2.802 122.979 120.200 -0.039 0.000 2.045 191 E HA -0.278 4.070 4.350 -0.002 0.000 0.212 191 E C 1.707 178.280 176.600 -0.046 0.000 1.039 191 E CA 2.170 58.544 56.400 -0.042 0.000 0.860 191 E CB 0.119 29.798 29.700 -0.036 0.000 0.776 191 E HN 0.551 nan 8.360 nan 0.000 0.467 192 K N -0.083 120.291 120.400 -0.043 0.000 2.209 192 K HA -0.119 4.200 4.320 -0.002 0.000 0.204 192 K C 2.108 178.710 176.600 0.004 0.000 1.048 192 K CA 0.737 57.009 56.287 -0.024 0.000 0.940 192 K CB 0.014 32.475 32.500 -0.065 0.000 0.729 192 K HN 0.242 nan 8.250 nan 0.000 0.451 193 I N 0.506 121.039 120.570 -0.061 0.000 2.286 193 I HA -0.179 3.990 4.170 -0.002 0.000 0.245 193 I C 2.473 178.524 176.117 -0.109 0.000 1.104 193 I CA 1.127 62.348 61.300 -0.132 0.000 1.397 193 I CB -1.000 36.713 38.000 -0.479 0.000 1.072 193 I HN 0.104 nan 8.210 nan 0.000 0.417 194 S N 0.794 116.419 115.700 -0.125 0.000 2.345 194 S HA -0.131 4.338 4.470 -0.002 0.000 0.220 194 S C 2.299 176.845 174.600 -0.089 0.000 1.031 194 S CA 1.536 59.665 58.200 -0.118 0.000 0.996 194 S CB -0.193 62.951 63.200 -0.093 0.000 0.882 194 S HN 0.450 nan 8.310 nan 0.000 0.445 195 A N 0.572 123.368 122.820 -0.039 0.000 1.884 195 A HA -0.189 4.130 4.320 -0.002 0.000 0.219 195 A C 2.079 179.669 177.584 0.010 0.000 1.197 195 A CA 2.186 54.217 52.037 -0.010 0.000 0.637 195 A CB -1.506 17.502 19.000 0.014 0.000 0.827 195 A HN 0.798 nan 8.150 nan 0.000 0.450 196 Y N 0.036 120.294 120.300 -0.071 0.000 2.224 196 Y HA -0.172 4.376 4.550 -0.003 0.000 0.289 196 Y C 2.246 178.076 175.900 -0.117 0.000 1.146 196 Y CA 2.014 60.091 58.100 -0.038 0.000 1.182 196 Y CB -0.339 38.122 38.460 0.001 0.000 0.983 196 Y HN 0.303 nan 8.280 nan 0.000 0.524 197 M N -0.264 119.081 119.600 -0.424 0.000 2.374 197 M HA -0.176 4.303 4.480 -0.002 0.000 0.264 197 M C 1.596 177.582 176.300 -0.523 0.000 1.067 197 M CA 1.649 56.398 55.300 -0.917 0.000 1.103 197 M CB -0.102 32.057 32.600 -0.735 0.000 1.402 197 M HN 0.150 nan 8.290 nan 0.000 0.444 198 K N -0.236 120.011 120.400 -0.255 0.000 2.393 198 K HA 0.067 4.386 4.320 -0.002 0.000 0.193 198 K C 0.935 177.496 176.600 -0.066 0.000 1.026 198 K CA 0.042 56.259 56.287 -0.116 0.000 1.064 198 K CB 0.310 32.764 32.500 -0.076 0.000 0.833 198 K HN 0.291 nan 8.250 nan 0.000 0.521 199 S N 0.109 115.755 115.700 -0.090 0.000 2.641 199 S HA 0.037 4.506 4.470 -0.002 0.000 0.261 199 S C 1.330 175.924 174.600 -0.009 0.000 1.257 199 S CA -0.263 57.918 58.200 -0.031 0.000 0.983 199 S CB 1.412 64.618 63.200 0.010 0.000 0.990 199 S HN 0.163 nan 8.310 nan 0.000 0.572 200 S N 0.232 115.943 115.700 0.017 0.000 2.489 200 S HA -0.008 4.461 4.470 -0.002 0.000 0.228 200 S C 1.628 176.253 174.600 0.042 0.000 0.995 200 S CA 0.026 58.243 58.200 0.029 0.000 0.934 200 S CB -0.480 62.734 63.200 0.025 0.000 0.771 200 S HN 0.723 nan 8.310 nan 0.000 0.522 201 R N 0.060 120.595 120.500 0.059 0.000 2.115 201 R HA 0.159 4.498 4.340 -0.002 0.000 0.226 201 R C 0.234 176.599 176.300 0.110 0.000 1.100 201 R CA 0.346 56.529 56.100 0.137 0.000 0.980 201 R CB -0.453 30.035 30.300 0.314 0.000 0.875 201 R HN 0.457 nan 8.270 nan 0.000 0.445 202 F N 2.231 121.975 119.950 -0.343 0.000 2.569 202 F HA -0.031 4.496 4.527 -0.001 0.000 0.395 202 F C 0.040 175.813 175.800 -0.044 0.000 1.028 202 F CA -0.395 57.368 58.000 -0.396 0.000 1.158 202 F CB 0.283 38.998 39.000 -0.474 0.000 1.023 202 F HN -0.133 nan 8.300 nan 0.000 0.547 203 L N 10.857 131.871 121.223 -0.349 0.000 2.502 203 L HA 0.455 4.793 4.340 -0.002 0.000 0.247 203 L C -1.912 174.725 176.870 -0.388 0.000 1.180 203 L CA -1.597 53.060 54.840 -0.304 0.000 0.956 203 L CB 0.716 42.767 42.059 -0.014 0.000 1.282 203 L HN 0.380 nan 8.230 nan 0.000 0.470 204 P HA -0.023 nan 4.420 nan 0.000 0.225 204 P C -0.091 177.020 177.300 -0.314 0.000 1.156 204 P CA 0.732 63.529 63.100 -0.504 0.000 0.787 204 P CB 0.468 31.865 31.700 -0.505 0.000 0.802 205 R N -0.836 119.510 120.500 -0.257 0.000 2.774 205 R HA 0.526 4.865 4.340 -0.002 0.000 0.272 205 R C -2.839 173.376 176.300 -0.142 0.000 1.000 205 R CA -2.317 53.660 56.100 -0.206 0.000 0.906 205 R CB 0.895 31.073 30.300 -0.203 0.000 1.227 205 R HN -0.169 nan 8.270 nan 0.000 0.468 206 P HA -0.005 nan 4.420 nan 0.000 0.268 206 P C 0.534 177.715 177.300 -0.198 0.000 1.205 206 P CA -0.206 62.792 63.100 -0.170 0.000 0.771 206 P CB 0.741 32.368 31.700 -0.122 0.000 0.858 207 V N 1.988 121.704 119.914 -0.329 0.000 2.307 207 V HA -0.149 3.970 4.120 -0.002 0.000 0.245 207 V C 0.875 176.651 176.094 -0.529 0.000 1.045 207 V CA 1.858 63.856 62.300 -0.503 0.000 1.024 207 V CB -0.739 30.669 31.823 -0.691 0.000 0.651 207 V HN 0.421 nan 8.190 nan 0.000 0.449 208 F N -0.930 118.967 119.950 -0.088 0.000 2.732 208 F HA 0.573 5.099 4.527 -0.002 0.000 0.394 208 F C 0.848 176.585 175.800 -0.105 0.000 1.194 208 F CA -0.767 57.197 58.000 -0.061 0.000 1.127 208 F CB 0.646 39.517 39.000 -0.216 0.000 1.470 208 F HN -0.065 nan 8.300 nan 0.000 0.505 209 S N -0.034 115.758 115.700 0.154 0.000 2.661 209 S HA 0.272 4.741 4.470 -0.002 0.000 0.265 209 S C 0.701 175.221 174.600 -0.134 0.000 1.225 209 S CA -0.487 57.669 58.200 -0.072 0.000 0.986 209 S CB 0.781 63.855 63.200 -0.210 0.000 1.008 209 S HN 0.575 nan 8.310 nan 0.000 0.565 210 K N 0.031 120.329 120.400 -0.170 0.000 2.283 210 K HA 0.028 4.347 4.320 -0.002 0.000 0.202 210 K C 1.909 178.368 176.600 -0.236 0.000 1.048 210 K CA 1.280 57.501 56.287 -0.111 0.000 0.948 210 K CB -0.441 32.098 32.500 0.065 0.000 0.742 210 K HN 0.603 nan 8.250 nan 0.000 0.458 211 M N 0.877 120.191 119.600 -0.477 0.000 2.549 211 M HA -0.013 4.465 4.480 -0.002 0.000 0.260 211 M C 0.878 177.022 176.300 -0.260 0.000 1.076 211 M CA 0.232 55.206 55.300 -0.544 0.000 1.090 211 M CB -0.205 32.135 32.600 -0.433 0.000 1.418 211 M HN 0.020 nan 8.290 nan 0.000 0.486 212 A N 0.390 122.962 122.820 -0.413 0.000 2.386 212 A HA 0.272 4.591 4.320 -0.002 0.000 0.248 212 A C 1.193 178.574 177.584 -0.338 0.000 1.082 212 A CA -0.449 51.201 52.037 -0.645 0.000 0.789 212 A CB 0.479 19.007 19.000 -0.787 0.000 1.025 212 A HN 0.109 nan 8.150 nan 0.000 0.490 213 V N -0.179 119.535 119.914 -0.333 0.000 2.992 213 V HA 0.035 4.153 4.120 -0.002 0.000 0.250 213 V C 0.395 176.306 176.094 -0.306 0.000 1.090 213 V CA 0.927 63.087 62.300 -0.234 0.000 1.101 213 V CB -0.692 31.039 31.823 -0.153 0.000 0.743 213 V HN 0.795 nan 8.190 nan 0.000 0.468 214 W N -0.661 120.278 121.300 -0.600 0.000 2.819 214 W HA 0.585 5.244 4.660 -0.003 0.000 0.337 214 W C 0.854 177.246 176.519 -0.212 0.000 1.077 214 W CA 0.072 57.116 57.345 -0.501 0.000 1.226 214 W CB 1.715 30.674 29.460 -0.834 0.000 1.419 214 W HN 0.186 nan 8.180 nan 0.000 0.502 215 G N 3.467 111.601 108.800 -1.110 0.000 2.203 215 G HA2 -0.481 3.477 3.960 -0.002 0.000 0.263 215 G HA3 -0.481 3.477 3.960 -0.002 0.000 0.263 215 G C 0.667 175.319 174.900 -0.414 0.000 1.012 215 G CA 0.931 45.455 45.100 -0.960 0.000 0.749 215 G HN 0.916 nan 8.290 nan 0.000 0.512 216 N N -1.128 117.370 118.700 -0.337 0.000 2.459 216 N HA 0.162 4.900 4.740 -0.002 0.000 0.181 216 N C 1.011 176.407 175.510 -0.189 0.000 1.046 216 N CA 1.127 54.047 53.050 -0.217 0.000 0.904 216 N CB 0.154 38.522 38.487 -0.198 0.000 0.964 216 N HN 0.520 nan 8.380 nan 0.000 0.444 217 K N 0.000 120.256 120.400 -0.240 0.000 2.780 217 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 217 K CA 0.000 56.175 56.287 -0.186 0.000 0.838 217 K CB 0.000 32.408 32.500 -0.153 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543