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 2w22_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASPRANDAPI VLLHGFTGWG REEMLGFKYW GGVRGDIEQW LNDNGYRTYT DATA SEQUENCE LAVGPLSSNW DRACEAYAQL VGGTVDYGAA HAAKHGHARF GRTYPGLLPE DATA SEQUENCE LKRGGRVHII AHSQGGQTAR MLVSLLENGS QEEREYAKAH NVSLSPLFEG DATA SEQUENCE GHHFVLSVTT IATPHDGTTL VNMVDFTDRF FDLQKAVLKA AAVASNVPYT DATA SEQUENCE SQVYDFKLDQ WGLRRQPGES FDHYFERLKR SPVWTSTDTA RYDLSIPGAE DATA SEQUENCE KLNQWVQASP NTYYLSFSTE RTHRGALTGN YYPELGMNAF SAVVCAPFLG DATA SEQUENCE SYRNEALGID DRWLENDGIV NTVSMNGPKR GSSDRIVPYD GTLKKGVWND DATA SEQUENCE MGTYNVDHLE VIGVDPNPSF DIRAFYLRLA EQLASLRP 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.596 177.584 0.019 0.000 1.274 2 A CA 0.000 52.049 52.037 0.020 0.000 0.836 2 A CB 0.000 19.009 19.000 0.015 0.000 0.831 3 S N 0.535 116.244 115.700 0.015 0.000 3.688 3 S HA -0.052 4.426 4.470 0.013 0.000 0.561 3 S C -2.172 172.433 174.600 0.009 0.000 0.708 3 S CA 0.576 58.782 58.200 0.011 0.000 1.405 3 S CB -1.103 62.104 63.200 0.012 0.000 0.887 3 S HN 0.680 nan 8.310 nan 0.000 0.801 4 P HA 0.240 nan 4.420 nan 0.000 0.288 4 P C 0.191 177.501 177.300 0.016 0.000 1.291 4 P CA -0.622 62.487 63.100 0.014 0.000 0.766 4 P CB 0.363 32.070 31.700 0.012 0.000 1.242 5 R N 0.159 120.674 120.500 0.025 0.000 2.549 5 R HA 0.066 4.413 4.340 0.013 0.000 0.336 5 R C 0.624 176.941 176.300 0.028 0.000 0.891 5 R CA 0.718 56.839 56.100 0.034 0.000 1.102 5 R CB -0.710 29.609 30.300 0.033 0.000 0.899 5 R HN 0.487 nan 8.270 nan 0.000 0.407 6 A N 3.898 126.737 122.820 0.031 0.000 2.288 6 A HA 0.117 4.444 4.320 0.013 0.000 0.216 6 A C -0.296 177.317 177.584 0.048 0.000 1.199 6 A CA 0.480 52.536 52.037 0.032 0.000 0.891 6 A CB -0.125 18.888 19.000 0.022 0.000 0.923 6 A HN 0.879 nan 8.150 nan 0.000 0.500 7 N N -1.359 117.383 118.700 0.069 0.000 2.710 7 N HA 0.396 5.144 4.740 0.013 0.000 0.257 7 N C -1.444 174.132 175.510 0.109 0.000 1.327 7 N CA -0.126 52.977 53.050 0.087 0.000 0.861 7 N CB 0.860 39.416 38.487 0.115 0.000 1.532 7 N HN -0.073 nan 8.380 nan 0.000 0.499 8 D N -0.729 119.724 120.400 0.088 0.000 2.538 8 D HA 0.355 5.003 4.640 0.013 0.000 0.231 8 D C -0.058 176.300 176.300 0.097 0.000 1.229 8 D CA -0.480 53.575 54.000 0.092 0.000 0.828 8 D CB 0.151 40.981 40.800 0.049 0.000 1.035 8 D HN 0.761 nan 8.370 nan 0.000 0.495 9 A N 1.922 124.796 122.820 0.090 0.000 2.531 9 A HA 0.408 4.736 4.320 0.013 0.000 0.236 9 A C -1.868 175.777 177.584 0.101 0.000 1.062 9 A CA -0.767 51.273 52.037 0.006 0.000 0.760 9 A CB -0.015 18.859 19.000 -0.211 0.000 0.995 9 A HN 0.192 nan 8.150 nan 0.000 0.501 10 P HA 0.406 nan 4.420 nan 0.000 0.274 10 P C -0.718 176.675 177.300 0.155 0.000 1.256 10 P CA -0.072 63.117 63.100 0.149 0.000 0.795 10 P CB 0.738 32.546 31.700 0.180 0.000 1.038 11 I N 0.187 120.857 120.570 0.166 0.000 2.474 11 I HA 0.352 4.530 4.170 0.013 0.000 0.294 11 I C 0.123 176.279 176.117 0.066 0.000 1.005 11 I CA -1.135 60.228 61.300 0.104 0.000 1.113 11 I CB 2.129 40.142 38.000 0.022 0.000 1.289 11 I HN 0.123 nan 8.210 nan 0.000 0.436 12 V N 4.667 124.581 119.914 0.001 0.000 2.604 12 V HA 0.610 4.737 4.120 0.013 0.000 0.305 12 V C -0.668 175.329 176.094 -0.162 0.000 1.043 12 V CA -0.793 61.480 62.300 -0.044 0.000 0.888 12 V CB 1.754 33.554 31.823 -0.038 0.000 0.995 12 V HN 0.522 nan 8.190 nan 0.000 0.429 13 L N 4.851 125.904 121.223 -0.283 0.000 2.289 13 L HA 0.625 4.973 4.340 0.013 0.000 0.285 13 L C -0.647 176.139 176.870 -0.141 0.000 1.049 13 L CA -0.569 53.940 54.840 -0.552 0.000 0.804 13 L CB 1.602 42.939 42.059 -1.204 0.000 1.195 13 L HN 0.611 nan 8.230 nan 0.000 0.428 14 L N 4.004 125.294 121.223 0.112 0.000 2.377 14 L HA 0.381 4.728 4.340 0.013 0.000 0.270 14 L C -0.106 176.950 176.870 0.311 0.000 0.991 14 L CA -0.297 54.627 54.840 0.140 0.000 0.851 14 L CB 0.751 42.829 42.059 0.031 0.000 1.218 14 L HN 0.617 nan 8.230 nan 0.000 0.420 15 H N 2.252 121.422 119.070 0.167 0.000 2.730 15 H HA 0.718 5.282 4.556 0.012 0.000 0.376 15 H C 0.510 175.729 175.328 -0.183 0.000 1.299 15 H CA 0.003 55.800 56.048 -0.418 0.000 1.447 15 H CB 0.399 29.381 29.762 -1.299 0.000 1.493 15 H HN 0.608 nan 8.280 nan 0.000 0.619 16 G N -0.208 108.629 108.800 0.061 0.000 3.019 16 G HA2 0.231 4.199 3.960 0.013 0.000 0.152 16 G HA3 0.231 4.199 3.960 0.013 0.000 0.152 16 G C -0.949 174.164 174.900 0.354 0.000 1.320 16 G CA -0.861 44.369 45.100 0.217 0.000 1.013 16 G HN 0.616 nan 8.290 nan 0.000 0.593 17 F N 1.925 122.004 119.950 0.214 0.000 2.578 17 F HA 0.277 4.811 4.527 0.012 0.000 0.381 17 F C 1.772 177.733 175.800 0.268 0.000 1.069 17 F CA 1.114 59.247 58.000 0.222 0.000 1.231 17 F CB 0.183 39.298 39.000 0.192 0.000 1.086 17 F HN 0.990 nan 8.300 nan 0.000 0.564 18 T N 1.333 115.706 114.554 -0.301 0.000 7.679 18 T HA -0.210 4.148 4.350 0.013 0.000 0.300 18 T C 0.667 175.444 174.700 0.129 0.000 2.098 18 T CA 0.673 62.693 62.100 -0.133 0.000 3.313 18 T CB -2.554 66.231 68.868 -0.137 0.000 1.898 18 T HN 1.595 nan 8.240 nan 0.000 1.144 19 G N 1.613 110.332 108.800 -0.135 0.000 2.368 19 G HA2 0.359 4.326 3.960 0.013 0.000 0.233 19 G HA3 0.359 4.326 3.960 0.013 0.000 0.233 19 G C 0.001 174.342 174.900 -0.931 0.000 1.267 19 G CA -0.017 44.557 45.100 -0.877 0.000 0.873 19 G HN 1.246 nan 8.290 nan 0.000 0.539 20 W N 1.102 122.017 121.300 -0.641 0.000 2.799 20 W HA 0.751 5.418 4.660 0.011 0.000 0.349 20 W C 0.311 176.626 176.519 -0.339 0.000 1.100 20 W CA -1.318 55.723 57.345 -0.506 0.000 1.174 20 W CB 0.806 30.081 29.460 -0.308 0.000 1.427 20 W HN 0.731 nan 8.180 nan 0.000 0.547 21 G N 0.953 109.707 108.800 -0.077 0.000 2.580 21 G HA2 0.222 4.189 3.960 0.013 0.000 0.278 21 G HA3 0.222 4.189 3.960 0.013 0.000 0.278 21 G C 0.524 175.483 174.900 0.099 0.000 1.212 21 G CA -0.997 44.091 45.100 -0.020 0.000 0.939 21 G HN 0.729 nan 8.290 nan 0.000 0.513 22 R N -0.462 120.077 120.500 0.064 0.000 2.127 22 R HA -0.092 4.255 4.340 0.013 0.000 0.238 22 R C 1.723 178.082 176.300 0.099 0.000 1.134 22 R CA 1.551 57.699 56.100 0.079 0.000 0.975 22 R CB 0.008 30.327 30.300 0.032 0.000 0.865 22 R HN 0.653 nan 8.270 nan 0.000 0.447 23 E N 0.192 120.441 120.200 0.082 0.000 2.445 23 E HA 0.019 4.377 4.350 0.013 0.000 0.189 23 E C -0.236 176.411 176.600 0.078 0.000 1.069 23 E CA 0.134 56.577 56.400 0.071 0.000 0.871 23 E CB 0.326 30.057 29.700 0.051 0.000 0.991 23 E HN 0.397 nan 8.360 nan 0.000 0.481 24 E N 0.015 120.287 120.200 0.119 0.000 2.281 24 E HA 0.295 4.652 4.350 0.013 0.000 0.257 24 E C 0.267 176.909 176.600 0.069 0.000 0.971 24 E CA -0.853 55.596 56.400 0.082 0.000 0.839 24 E CB 0.943 30.678 29.700 0.058 0.000 1.238 24 E HN -0.108 nan 8.360 nan 0.000 0.412 25 M N 0.890 120.455 119.600 -0.058 0.000 2.503 25 M HA -0.243 4.244 4.480 0.013 0.000 0.199 25 M C -0.190 176.111 176.300 0.001 0.000 0.466 25 M CA 0.784 56.001 55.300 -0.139 0.000 0.510 25 M CB -2.084 30.237 32.600 -0.464 0.000 1.858 25 M HN 0.780 nan 8.290 nan 0.000 0.799 26 L N -1.874 119.367 121.223 0.030 0.000 4.001 26 L HA -0.321 4.027 4.340 0.013 0.000 0.413 26 L C 1.225 178.152 176.870 0.094 0.000 1.185 26 L CA 0.845 55.716 54.840 0.051 0.000 0.963 26 L CB -2.660 39.413 42.059 0.023 0.000 1.976 26 L HN 0.907 nan 8.230 nan 0.000 0.939 27 G N -1.101 107.774 108.800 0.124 0.000 2.217 27 G HA2 -0.370 3.598 3.960 0.013 0.000 0.246 27 G HA3 -0.370 3.598 3.960 0.013 0.000 0.246 27 G C 0.110 175.127 174.900 0.196 0.000 0.990 27 G CA 0.162 45.344 45.100 0.136 0.000 0.627 27 G HN 0.390 nan 8.290 nan 0.000 0.522 28 F N 3.968 123.970 119.950 0.087 0.000 2.557 28 F HA 0.477 5.010 4.527 0.011 0.000 0.384 28 F C 0.777 176.778 175.800 0.335 0.000 1.057 28 F CA -0.597 57.480 58.000 0.128 0.000 1.169 28 F CB 0.478 39.504 39.000 0.043 0.000 1.070 28 F HN -0.067 nan 8.300 nan 0.000 0.554 29 K N 7.186 127.447 120.400 -0.232 0.000 2.276 29 K HA -0.033 4.295 4.320 0.013 0.000 0.283 29 K C 0.457 176.875 176.600 -0.303 0.000 1.044 29 K CA -0.250 55.950 56.287 -0.145 0.000 0.944 29 K CB 0.694 33.076 32.500 -0.197 0.000 1.012 29 K HN 0.815 nan 8.250 nan 0.000 0.472 30 Y N 1.673 121.662 120.300 -0.519 0.000 2.200 30 Y HA -0.127 4.432 4.550 0.015 0.000 0.290 30 Y C 0.176 175.615 175.900 -0.768 0.000 1.137 30 Y CA 1.250 58.767 58.100 -0.972 0.000 1.163 30 Y CB 0.213 37.715 38.460 -1.596 0.000 0.988 30 Y HN 0.544 nan 8.280 nan 0.000 0.518 31 W N 1.285 122.423 121.300 -0.271 0.000 1.912 31 W HA 0.441 5.108 4.660 0.012 0.000 0.399 31 W C 0.773 177.003 176.519 -0.481 0.000 0.800 31 W CA 0.591 57.724 57.345 -0.353 0.000 1.593 31 W CB 0.610 29.894 29.460 -0.293 0.000 1.769 31 W HN 0.369 nan 8.180 nan 0.000 0.281 32 G N -0.075 108.528 108.800 -0.327 0.000 3.675 32 G HA2 0.105 4.072 3.960 0.013 0.000 0.206 32 G HA3 0.105 4.072 3.960 0.013 0.000 0.206 32 G C 0.900 175.627 174.900 -0.288 0.000 1.086 32 G CA -0.143 44.743 45.100 -0.356 0.000 0.894 32 G HN 0.971 nan 8.290 nan 0.000 0.412 33 G N -0.208 108.302 108.800 -0.484 0.000 2.634 33 G HA2 -0.139 3.829 3.960 0.013 0.000 0.309 33 G HA3 -0.139 3.829 3.960 0.013 0.000 0.309 33 G C 1.708 176.504 174.900 -0.174 0.000 1.265 33 G CA 2.884 47.616 45.100 -0.612 0.000 0.998 33 G HN 1.947 nan 8.290 nan 0.000 0.551 34 V N -1.168 118.869 119.914 0.205 0.000 3.380 34 V HA 0.210 4.338 4.120 0.013 0.000 0.268 34 V C 2.447 178.646 176.094 0.175 0.000 1.168 34 V CA 2.219 64.684 62.300 0.274 0.000 1.156 34 V CB -0.238 31.744 31.823 0.264 0.000 0.785 34 V HN 0.556 nan 8.190 nan 0.000 0.487 35 R N 1.453 122.042 120.500 0.149 0.000 2.200 35 R HA 0.468 4.816 4.340 0.013 0.000 0.208 35 R C 1.121 177.614 176.300 0.322 0.000 1.033 35 R CA 0.958 57.196 56.100 0.231 0.000 1.000 35 R CB -0.015 30.457 30.300 0.287 0.000 0.906 35 R HN 0.735 nan 8.270 nan 0.000 0.462 36 G N 0.014 108.881 108.800 0.112 0.000 2.334 36 G HA2 -0.124 3.844 3.960 0.013 0.000 0.249 36 G HA3 -0.124 3.844 3.960 0.013 0.000 0.249 36 G C -1.839 172.797 174.900 -0.440 0.000 1.327 36 G CA -0.427 44.680 45.100 0.010 0.000 0.979 36 G HN 0.051 nan 8.290 nan 0.000 0.471 37 D N 0.626 120.531 120.400 -0.824 0.000 2.438 37 D HA 0.496 5.143 4.640 0.013 0.000 0.257 37 D C 1.665 177.177 176.300 -1.313 0.000 1.148 37 D CA -0.564 52.954 54.000 -0.803 0.000 0.902 37 D CB 0.726 41.266 40.800 -0.434 0.000 1.062 37 D HN 0.341 nan 8.370 nan 0.000 0.518 38 I N 1.661 121.536 120.570 -1.160 0.000 2.194 38 I HA -0.246 3.932 4.170 0.013 0.000 0.246 38 I C 2.309 178.146 176.117 -0.467 0.000 1.093 38 I CA 1.001 61.777 61.300 -0.873 0.000 1.355 38 I CB 0.034 37.648 38.000 -0.642 0.000 1.046 38 I HN 0.483 nan 8.210 nan 0.000 0.413 39 E N 0.704 120.661 120.200 -0.405 0.000 2.085 39 E HA -0.334 4.024 4.350 0.013 0.000 0.194 39 E C 2.181 178.658 176.600 -0.205 0.000 0.994 39 E CA 1.592 57.819 56.400 -0.288 0.000 0.801 39 E CB 0.006 29.551 29.700 -0.259 0.000 0.743 39 E HN 0.351 nan 8.360 nan 0.000 0.453 40 Q N -0.042 119.616 119.800 -0.236 0.000 2.079 40 Q HA -0.144 4.204 4.340 0.013 0.000 0.200 40 Q C 1.709 177.734 176.000 0.041 0.000 0.974 40 Q CA 1.900 57.631 55.803 -0.120 0.000 0.840 40 Q CB -0.408 28.252 28.738 -0.130 0.000 0.898 40 Q HN 0.414 nan 8.270 nan 0.000 0.430 41 W N 0.371 121.646 121.300 -0.041 0.000 2.335 41 W HA -0.130 4.538 4.660 0.013 0.000 0.311 41 W C 1.938 178.465 176.519 0.012 0.000 1.213 41 W CA 0.712 58.048 57.345 -0.014 0.000 1.274 41 W CB -1.154 28.302 29.460 -0.007 0.000 1.148 41 W HN 0.229 nan 8.180 nan 0.000 0.498 42 L N 0.193 121.555 121.223 0.232 0.000 2.017 42 L HA -0.235 4.113 4.340 0.013 0.000 0.208 42 L C 2.333 179.302 176.870 0.163 0.000 1.073 42 L CA 1.285 56.255 54.840 0.216 0.000 0.745 42 L CB -1.028 41.082 42.059 0.086 0.000 0.894 42 L HN -0.025 nan 8.230 nan 0.000 0.432 43 N N 0.131 118.857 118.700 0.042 0.000 2.120 43 N HA -0.181 4.567 4.740 0.013 0.000 0.188 43 N C 1.389 176.893 175.510 -0.011 0.000 1.024 43 N CA 1.402 54.440 53.050 -0.022 0.000 0.852 43 N CB -0.311 38.123 38.487 -0.090 0.000 1.003 43 N HN 0.293 nan 8.380 nan 0.000 0.424 44 D N 0.523 120.941 120.400 0.029 0.000 2.263 44 D HA -0.055 4.592 4.640 0.013 0.000 0.208 44 D C 0.771 177.068 176.300 -0.006 0.000 0.971 44 D CA 0.683 54.696 54.000 0.022 0.000 0.867 44 D CB -0.259 40.580 40.800 0.066 0.000 0.929 44 D HN 0.296 nan 8.370 nan 0.000 0.492 45 N N -0.449 118.253 118.700 0.003 0.000 2.268 45 N HA 0.118 4.866 4.740 0.013 0.000 0.204 45 N C 0.951 176.270 175.510 -0.318 0.000 1.124 45 N CA 0.483 53.486 53.050 -0.078 0.000 0.838 45 N CB 1.427 39.950 38.487 0.060 0.000 0.994 45 N HN 0.159 nan 8.380 nan 0.000 0.489 46 G N 0.769 109.417 108.800 -0.254 0.000 2.141 46 G HA2 -0.263 3.705 3.960 0.013 0.000 0.242 46 G HA3 -0.263 3.705 3.960 0.013 0.000 0.242 46 G C -0.644 174.021 174.900 -0.393 0.000 0.982 46 G CA -0.239 44.663 45.100 -0.331 0.000 0.662 46 G HN 0.323 nan 8.290 nan 0.000 0.527 47 Y N 1.321 121.602 120.300 -0.032 0.000 2.417 47 Y HA 0.529 5.086 4.550 0.012 0.000 0.336 47 Y C 1.188 177.052 175.900 -0.060 0.000 0.961 47 Y CA -1.244 56.837 58.100 -0.032 0.000 1.215 47 Y CB 0.762 39.202 38.460 -0.033 0.000 1.120 47 Y HN 0.074 nan 8.280 nan 0.000 0.499 48 R N 2.705 123.251 120.500 0.077 0.000 2.483 48 R HA 0.127 4.475 4.340 0.013 0.000 0.329 48 R C -0.493 175.776 176.300 -0.052 0.000 0.961 48 R CA 0.477 56.564 56.100 -0.021 0.000 1.041 48 R CB -0.118 30.227 30.300 0.076 0.000 0.930 48 R HN 0.544 nan 8.270 nan 0.000 0.413 49 T N 3.193 117.582 114.554 -0.275 0.000 2.876 49 T HA 0.519 4.876 4.350 0.013 0.000 0.289 49 T C -1.085 173.302 174.700 -0.520 0.000 1.014 49 T CA -0.621 61.331 62.100 -0.245 0.000 0.986 49 T CB 1.008 69.770 68.868 -0.175 0.000 1.021 49 T HN 0.313 nan 8.240 nan 0.000 0.458 50 Y N 0.007 120.232 120.300 -0.125 0.000 2.576 50 Y HA 0.629 5.186 4.550 0.013 0.000 0.346 50 Y C 0.380 176.181 175.900 -0.165 0.000 1.018 50 Y CA -1.070 56.953 58.100 -0.128 0.000 1.050 50 Y CB 2.032 40.422 38.460 -0.115 0.000 1.280 50 Y HN 0.462 nan 8.280 nan 0.000 0.474 51 T N 3.191 117.755 114.554 0.017 0.000 2.792 51 T HA 0.577 4.934 4.350 0.013 0.000 0.280 51 T C -0.530 174.163 174.700 -0.010 0.000 0.990 51 T CA -0.662 61.412 62.100 -0.043 0.000 0.960 51 T CB 0.503 69.348 68.868 -0.038 0.000 0.939 51 T HN 0.333 nan 8.240 nan 0.000 0.439 52 L N 2.231 123.445 121.223 -0.016 0.000 2.379 52 L HA 0.764 5.111 4.340 0.013 0.000 0.269 52 L C 0.286 177.190 176.870 0.057 0.000 1.084 52 L CA -0.885 53.934 54.840 -0.035 0.000 0.802 52 L CB 1.120 43.132 42.059 -0.078 0.000 1.175 52 L HN 0.732 nan 8.230 nan 0.000 0.448 53 A N 3.031 125.876 122.820 0.043 0.000 2.702 53 A HA 0.601 4.929 4.320 0.013 0.000 0.305 53 A C -0.577 177.106 177.584 0.164 0.000 1.213 53 A CA -0.495 51.635 52.037 0.156 0.000 0.745 53 A CB 0.763 19.787 19.000 0.041 0.000 1.161 53 A HN 0.459 nan 8.150 nan 0.000 0.445 54 V N -0.380 119.720 119.914 0.309 0.000 3.267 54 V HA 0.953 5.081 4.120 0.013 0.000 0.317 54 V C 0.797 177.043 176.094 0.252 0.000 1.131 54 V CA -0.446 61.967 62.300 0.188 0.000 1.031 54 V CB 0.856 32.726 31.823 0.080 0.000 1.159 54 V HN 1.363 nan 8.190 nan 0.000 0.454 55 G N 2.000 110.931 108.800 0.218 0.000 2.101 55 G HA2 0.173 4.141 3.960 0.013 0.000 0.262 55 G HA3 0.173 4.141 3.960 0.013 0.000 0.262 55 G C -0.915 174.134 174.900 0.248 0.000 1.041 55 G CA 0.257 45.490 45.100 0.221 0.000 1.002 55 G HN 0.843 nan 8.290 nan 0.000 0.403 56 P HA -0.056 nan 4.420 nan 0.000 0.221 56 P C 1.173 178.578 177.300 0.176 0.000 1.150 56 P CA 0.904 64.084 63.100 0.133 0.000 0.800 56 P CB 0.313 32.006 31.700 -0.011 0.000 0.787 57 L N -1.675 119.697 121.223 0.248 0.000 2.906 57 L HA 0.248 4.596 4.340 0.013 0.000 0.255 57 L C 0.783 177.863 176.870 0.350 0.000 1.166 57 L CA -0.094 54.958 54.840 0.353 0.000 0.977 57 L CB 0.224 42.468 42.059 0.308 0.000 1.313 57 L HN -0.199 nan 8.230 nan 0.000 0.549 58 S N 0.241 116.123 115.700 0.304 0.000 2.669 58 S HA 0.337 4.815 4.470 0.013 0.000 0.270 58 S C 0.557 175.317 174.600 0.266 0.000 1.225 58 S CA -0.602 57.761 58.200 0.272 0.000 0.991 58 S CB 1.477 64.824 63.200 0.244 0.000 0.987 58 S HN 0.356 nan 8.310 nan 0.000 0.552 59 S N 1.287 117.141 115.700 0.256 0.000 2.584 59 S HA 0.163 4.641 4.470 0.013 0.000 0.270 59 S C 0.890 175.659 174.600 0.282 0.000 1.346 59 S CA -0.592 57.769 58.200 0.268 0.000 1.018 59 S CB 0.177 63.546 63.200 0.282 0.000 0.899 59 S HN 0.642 nan 8.310 nan 0.000 0.542 60 N N 0.679 119.546 118.700 0.279 0.000 2.223 60 N HA -0.110 4.638 4.740 0.013 0.000 0.185 60 N C 1.387 177.075 175.510 0.298 0.000 1.016 60 N CA 1.135 54.333 53.050 0.246 0.000 0.863 60 N CB -0.358 38.253 38.487 0.207 0.000 0.983 60 N HN 0.868 nan 8.380 nan 0.000 0.429 61 W N 2.831 124.251 121.300 0.200 0.000 2.353 61 W HA -0.183 4.484 4.660 0.012 0.000 0.319 61 W C 1.020 177.629 176.519 0.151 0.000 1.207 61 W CA 1.406 58.861 57.345 0.183 0.000 1.291 61 W CB -0.446 29.088 29.460 0.123 0.000 1.159 61 W HN 0.032 nan 8.180 nan 0.000 0.478 62 D N -0.066 120.613 120.400 0.466 0.000 2.104 62 D HA -0.195 4.453 4.640 0.013 0.000 0.194 62 D C 2.248 178.765 176.300 0.363 0.000 0.994 62 D CA 1.911 56.167 54.000 0.426 0.000 0.830 62 D CB -0.581 40.316 40.800 0.163 0.000 0.959 62 D HN 0.201 nan 8.370 nan 0.000 0.452 63 R N 0.421 121.071 120.500 0.250 0.000 2.120 63 R HA -0.004 4.344 4.340 0.013 0.000 0.234 63 R C 2.228 178.588 176.300 0.100 0.000 1.123 63 R CA 1.210 57.413 56.100 0.172 0.000 0.975 63 R CB -0.213 30.172 30.300 0.142 0.000 0.866 63 R HN 0.128 nan 8.270 nan 0.000 0.446 64 A N 0.352 123.213 122.820 0.069 0.000 1.898 64 A HA -0.154 4.173 4.320 0.013 0.000 0.216 64 A C 2.305 179.865 177.584 -0.039 0.000 1.181 64 A CA 1.293 53.324 52.037 -0.010 0.000 0.620 64 A CB -0.730 18.227 19.000 -0.071 0.000 0.819 64 A HN 0.444 nan 8.150 nan 0.000 0.442 65 C N -0.468 118.792 119.300 -0.067 0.000 2.425 65 C HA -0.077 4.391 4.460 0.013 0.000 0.277 65 C C 2.630 177.624 174.990 0.006 0.000 1.280 65 C CA 1.155 60.123 59.018 -0.084 0.000 1.744 65 C CB -1.314 26.388 27.740 -0.063 0.000 1.989 65 C HN 0.687 nan 8.230 nan 0.000 0.491 66 E N 1.187 121.423 120.200 0.060 0.000 2.072 66 E HA -0.107 4.250 4.350 0.013 0.000 0.191 66 E C 2.398 178.979 176.600 -0.031 0.000 0.985 66 E CA 1.245 57.681 56.400 0.059 0.000 0.801 66 E CB -0.280 29.508 29.700 0.146 0.000 0.750 66 E HN 0.649 nan 8.360 nan 0.000 0.452 67 A N 0.974 123.784 122.820 -0.016 0.000 1.908 67 A HA -0.240 4.088 4.320 0.013 0.000 0.218 67 A C 2.080 179.637 177.584 -0.045 0.000 1.181 67 A CA 1.551 53.554 52.037 -0.057 0.000 0.627 67 A CB -0.865 18.127 19.000 -0.014 0.000 0.818 67 A HN 0.426 nan 8.150 nan 0.000 0.445 68 Y N 0.704 120.949 120.300 -0.091 0.000 2.128 68 Y HA -0.158 4.399 4.550 0.012 0.000 0.284 68 Y C 2.616 178.457 175.900 -0.099 0.000 1.154 68 Y CA 1.537 59.597 58.100 -0.067 0.000 1.149 68 Y CB -0.581 37.803 38.460 -0.128 0.000 0.976 68 Y HN 0.301 nan 8.280 nan 0.000 0.505 69 A N 0.042 122.781 122.820 -0.134 0.000 1.898 69 A HA -0.208 4.120 4.320 0.013 0.000 0.216 69 A C 2.134 179.588 177.584 -0.217 0.000 1.181 69 A CA 1.719 53.662 52.037 -0.156 0.000 0.620 69 A CB -0.742 18.316 19.000 0.097 0.000 0.819 69 A HN 0.667 nan 8.150 nan 0.000 0.442 70 Q N -0.666 118.913 119.800 -0.369 0.000 2.226 70 Q HA -0.077 4.270 4.340 0.013 0.000 0.204 70 Q C 1.969 177.745 176.000 -0.373 0.000 0.975 70 Q CA 1.200 56.663 55.803 -0.566 0.000 0.866 70 Q CB -0.230 28.099 28.738 -0.682 0.000 0.915 70 Q HN 0.695 nan 8.270 nan 0.000 0.440 71 L N -0.557 120.450 121.223 -0.361 0.000 2.071 71 L HA -0.086 4.262 4.340 0.013 0.000 0.201 71 L C 2.217 178.817 176.870 -0.450 0.000 1.076 71 L CA 0.822 55.422 54.840 -0.400 0.000 0.755 71 L CB -0.242 41.582 42.059 -0.392 0.000 0.915 71 L HN 0.172 nan 8.230 nan 0.000 0.445 72 V N -2.892 116.708 119.914 -0.523 0.000 3.608 72 V HA 0.467 4.595 4.120 0.013 0.000 0.269 72 V C 0.834 176.733 176.094 -0.326 0.000 1.245 72 V CA 0.152 62.167 62.300 -0.476 0.000 1.138 72 V CB -0.881 30.584 31.823 -0.596 0.000 0.841 72 V HN 0.475 nan 8.190 nan 0.000 0.451 73 G N -1.106 107.534 108.800 -0.267 0.000 2.712 73 G HA2 0.441 4.409 3.960 0.013 0.000 0.686 73 G HA3 0.441 4.409 3.960 0.013 0.000 0.686 73 G C 0.198 175.039 174.900 -0.099 0.000 1.321 73 G CA -0.393 44.630 45.100 -0.127 0.000 0.813 73 G HN 2.424 nan 8.290 nan 0.000 0.599 74 G N -1.145 107.642 108.800 -0.022 0.000 2.373 74 G HA2 0.515 4.482 3.960 0.013 0.000 0.634 74 G HA3 0.515 4.482 3.960 0.013 0.000 0.634 74 G C -0.269 174.644 174.900 0.022 0.000 1.267 74 G CA 0.416 45.508 45.100 -0.013 0.000 1.008 74 G HN 1.961 nan 8.290 nan 0.000 0.497 75 T N 0.714 115.281 114.554 0.022 0.000 2.806 75 T HA 0.511 4.868 4.350 0.013 0.000 0.290 75 T C 0.855 175.622 174.700 0.112 0.000 0.966 75 T CA -0.197 61.923 62.100 0.033 0.000 1.060 75 T CB 1.521 70.382 68.868 -0.013 0.000 0.927 75 T HN 0.967 nan 8.240 nan 0.000 0.485 76 V N 4.061 124.019 119.914 0.074 0.000 2.584 76 V HA 0.023 4.150 4.120 0.013 0.000 0.303 76 V C 0.553 176.608 176.094 -0.064 0.000 1.035 76 V CA 0.380 62.658 62.300 -0.037 0.000 1.172 76 V CB 0.259 31.977 31.823 -0.174 0.000 0.896 76 V HN 0.831 nan 8.190 nan 0.000 0.486 77 D N 3.956 124.291 120.400 -0.109 0.000 2.440 77 D HA 0.283 4.931 4.640 0.013 0.000 0.252 77 D C 0.091 176.357 176.300 -0.056 0.000 1.180 77 D CA -0.482 53.469 54.000 -0.081 0.000 0.894 77 D CB 0.966 41.828 40.800 0.104 0.000 1.111 77 D HN 0.441 nan 8.370 nan 0.000 0.544 78 Y N 2.102 122.497 120.300 0.159 0.000 2.561 78 Y HA 0.270 4.828 4.550 0.012 0.000 0.291 78 Y C 1.638 177.808 175.900 0.450 0.000 1.141 78 Y CA 0.709 59.009 58.100 0.332 0.000 1.303 78 Y CB 0.038 38.733 38.460 0.393 0.000 1.015 78 Y HN 0.598 nan 8.280 nan 0.000 0.547 79 G N -0.566 108.453 108.800 0.365 0.000 3.225 79 G HA2 0.107 4.075 3.960 0.013 0.000 0.686 79 G HA3 0.107 4.075 3.960 0.013 0.000 0.686 79 G C 0.606 175.459 174.900 -0.078 0.000 1.105 79 G CA -0.529 44.649 45.100 0.130 0.000 0.831 79 G HN 0.426 nan 8.290 nan 0.000 0.578 80 A N 1.660 124.377 122.820 -0.173 0.000 1.933 80 A HA 0.325 4.653 4.320 0.013 0.000 0.218 80 A C 2.831 179.987 177.584 -0.714 0.000 1.175 80 A CA 2.952 54.813 52.037 -0.293 0.000 0.628 80 A CB -0.578 18.384 19.000 -0.063 0.000 0.814 80 A HN 2.447 nan 8.150 nan 0.000 0.444 81 A N -0.929 121.351 122.820 -0.899 0.000 1.873 81 A HA -0.127 4.200 4.320 0.013 0.000 0.215 81 A C 2.022 179.209 177.584 -0.661 0.000 1.186 81 A CA 1.937 53.291 52.037 -1.137 0.000 0.616 81 A CB -0.924 17.647 19.000 -0.715 0.000 0.823 81 A HN 0.760 nan 8.150 nan 0.000 0.442 82 H N -0.151 118.584 119.070 -0.558 0.000 2.321 82 H HA 0.003 4.567 4.556 0.013 0.000 0.300 82 H C 2.188 177.243 175.328 -0.454 0.000 1.087 82 H CA 2.088 57.833 56.048 -0.506 0.000 1.319 82 H CB -0.192 29.260 29.762 -0.516 0.000 1.379 82 H HN 0.398 nan 8.280 nan 0.000 0.501 83 A N 0.887 123.508 122.820 -0.331 0.000 1.883 83 A HA -0.141 4.187 4.320 0.013 0.000 0.217 83 A C 2.612 179.895 177.584 -0.502 0.000 1.186 83 A CA 1.896 53.615 52.037 -0.530 0.000 0.624 83 A CB -1.445 17.370 19.000 -0.308 0.000 0.822 83 A HN 0.641 nan 8.150 nan 0.000 0.444 84 A N -0.468 122.091 122.820 -0.435 0.000 1.902 84 A HA -0.173 4.154 4.320 0.013 0.000 0.217 84 A C 2.169 179.529 177.584 -0.372 0.000 1.181 84 A CA 1.978 53.803 52.037 -0.353 0.000 0.623 84 A CB -0.471 18.319 19.000 -0.350 0.000 0.818 84 A HN 0.533 nan 8.150 nan 0.000 0.443 85 K N -1.166 118.938 120.400 -0.493 0.000 2.057 85 K HA -0.205 4.122 4.320 0.013 0.000 0.207 85 K C 1.490 177.703 176.600 -0.645 0.000 1.049 85 K CA 1.889 57.831 56.287 -0.574 0.000 0.931 85 K CB -0.211 31.849 32.500 -0.733 0.000 0.714 85 K HN 0.705 nan 8.250 nan 0.000 0.440 86 H N -1.867 116.910 119.070 -0.489 0.000 2.551 86 H HA 0.199 4.762 4.556 0.013 0.000 0.271 86 H C 0.615 175.840 175.328 -0.171 0.000 0.984 86 H CA 0.534 56.389 56.048 -0.321 0.000 1.164 86 H CB 1.058 30.608 29.762 -0.353 0.000 1.437 86 H HN 0.516 nan 8.280 nan 0.000 0.550 87 G N 1.202 109.891 108.800 -0.186 0.000 2.212 87 G HA2 -0.277 3.691 3.960 0.013 0.000 0.255 87 G HA3 -0.277 3.691 3.960 0.013 0.000 0.255 87 G C -0.282 174.559 174.900 -0.099 0.000 1.062 87 G CA 0.498 45.545 45.100 -0.088 0.000 0.815 87 G HN 0.743 nan 8.290 nan 0.000 0.497 88 H N -2.214 116.664 119.070 -0.319 0.000 2.908 88 H HA 0.881 5.445 4.556 0.013 0.000 0.350 88 H C 0.354 175.509 175.328 -0.290 0.000 1.217 88 H CA -0.494 55.251 56.048 -0.506 0.000 1.168 88 H CB 0.802 29.784 29.762 -1.300 0.000 1.891 88 H HN 0.888 nan 8.280 nan 0.000 0.566 89 A N 1.029 123.890 122.820 0.068 0.000 2.520 89 A HA 0.113 4.441 4.320 0.013 0.000 0.235 89 A C 1.617 179.348 177.584 0.246 0.000 1.065 89 A CA 0.281 52.397 52.037 0.132 0.000 0.764 89 A CB -0.095 18.991 19.000 0.143 0.000 1.002 89 A HN 0.921 nan 8.150 nan 0.000 0.502 90 R N 0.809 121.361 120.500 0.087 0.000 2.075 90 R HA 0.054 4.402 4.340 0.013 0.000 0.226 90 R C -0.534 175.702 176.300 -0.107 0.000 1.114 90 R CA 0.721 56.784 56.100 -0.061 0.000 0.972 90 R CB -0.053 30.018 30.300 -0.381 0.000 0.869 90 R HN 0.620 nan 8.270 nan 0.000 0.437 91 F N -0.637 119.423 119.950 0.184 0.000 2.399 91 F HA 0.511 5.045 4.527 0.013 0.000 0.328 91 F C 1.063 176.918 175.800 0.092 0.000 1.084 91 F CA -0.245 57.806 58.000 0.085 0.000 1.053 91 F CB 1.776 40.806 39.000 0.051 0.000 1.209 91 F HN 0.068 nan 8.300 nan 0.000 0.502 92 G N 1.211 110.126 108.800 0.193 0.000 3.302 92 G HA2 0.466 4.433 3.960 0.013 0.000 0.170 92 G HA3 0.466 4.433 3.960 0.013 0.000 0.170 92 G C -0.594 174.337 174.900 0.052 0.000 1.119 92 G CA -0.947 44.235 45.100 0.136 0.000 0.826 92 G HN 0.436 nan 8.290 nan 0.000 0.646 93 R N -0.320 120.172 120.500 -0.014 0.000 2.615 93 R HA 0.494 4.841 4.340 0.013 0.000 0.270 93 R C -0.650 175.455 176.300 -0.325 0.000 1.081 93 R CA 0.079 56.059 56.100 -0.201 0.000 1.154 93 R CB 0.603 30.708 30.300 -0.325 0.000 1.063 93 R HN 0.318 nan 8.270 nan 0.000 0.519 94 T N 2.056 116.357 114.554 -0.422 0.000 2.779 94 T HA 0.389 4.747 4.350 0.013 0.000 0.280 94 T C -1.088 173.320 174.700 -0.487 0.000 0.987 94 T CA -0.439 61.466 62.100 -0.325 0.000 0.966 94 T CB 0.400 69.160 68.868 -0.180 0.000 0.933 94 T HN 0.270 nan 8.240 nan 0.000 0.442 95 Y N 3.141 123.409 120.300 -0.054 0.000 2.468 95 Y HA 0.368 4.926 4.550 0.013 0.000 0.342 95 Y C -1.459 174.393 175.900 -0.081 0.000 1.021 95 Y CA -2.419 55.642 58.100 -0.065 0.000 1.079 95 Y CB 1.534 39.947 38.460 -0.079 0.000 1.226 95 Y HN 0.386 nan 8.280 nan 0.000 0.460 96 P HA 0.096 nan 4.420 nan 0.000 0.220 96 P C -0.023 177.257 177.300 -0.034 0.000 1.152 96 P CA 1.359 64.462 63.100 0.006 0.000 0.812 96 P CB 0.780 32.482 31.700 0.004 0.000 0.792 97 G N -0.287 108.488 108.800 -0.042 0.000 3.363 97 G HA2 -0.100 3.868 3.960 0.013 0.000 0.685 97 G HA3 -0.100 3.868 3.960 0.013 0.000 0.685 97 G C 0.039 174.830 174.900 -0.182 0.000 1.199 97 G CA -0.585 44.431 45.100 -0.141 0.000 0.946 97 G HN 0.142 nan 8.290 nan 0.000 0.558 98 L N 1.189 122.254 121.223 -0.263 0.000 2.162 98 L HA 0.324 4.672 4.340 0.013 0.000 0.205 98 L C 1.446 178.015 176.870 -0.502 0.000 1.086 98 L CA 0.978 55.606 54.840 -0.355 0.000 0.778 98 L CB -0.004 41.816 42.059 -0.398 0.000 0.928 98 L HN 0.481 nan 8.230 nan 0.000 0.446 99 L N 0.433 121.380 121.223 -0.460 0.000 2.669 99 L HA 0.216 4.563 4.340 0.013 0.000 0.273 99 L C -1.665 174.975 176.870 -0.383 0.000 1.441 99 L CA -0.770 53.799 54.840 -0.452 0.000 0.745 99 L CB 1.049 42.795 42.059 -0.522 0.000 1.044 99 L HN -0.155 nan 8.230 nan 0.000 0.523 100 P HA -0.228 nan 4.420 nan 0.000 0.222 100 P C 1.022 178.185 177.300 -0.228 0.000 1.142 100 P CA 1.236 64.183 63.100 -0.256 0.000 0.788 100 P CB 0.206 31.797 31.700 -0.182 0.000 0.767 101 E N 0.542 120.610 120.200 -0.219 0.000 2.265 101 E HA -0.137 4.221 4.350 0.013 0.000 0.196 101 E C 1.870 178.356 176.600 -0.190 0.000 0.996 101 E CA 0.643 56.943 56.400 -0.168 0.000 0.832 101 E CB -1.052 28.561 29.700 -0.145 0.000 0.756 101 E HN 0.288 nan 8.360 nan 0.000 0.491 102 L N 0.581 121.614 121.223 -0.317 0.000 2.362 102 L HA -0.047 4.301 4.340 0.013 0.000 0.219 102 L C 2.251 178.990 176.870 -0.217 0.000 1.134 102 L CA 0.910 55.511 54.840 -0.399 0.000 0.807 102 L CB -0.255 41.203 42.059 -1.003 0.000 0.927 102 L HN 0.070 nan 8.230 nan 0.000 0.447 103 K N 0.837 121.126 120.400 -0.184 0.000 2.418 103 K HA 0.012 4.340 4.320 0.013 0.000 0.195 103 K C 0.714 177.307 176.600 -0.012 0.000 1.035 103 K CA 0.447 56.689 56.287 -0.076 0.000 1.003 103 K CB 0.246 32.685 32.500 -0.102 0.000 0.793 103 K HN 0.353 nan 8.250 nan 0.000 0.494 104 R N -0.812 119.672 120.500 -0.027 0.000 2.772 104 R HA 0.252 4.600 4.340 0.013 0.000 0.358 104 R C 0.317 176.623 176.300 0.010 0.000 1.143 104 R CA 0.284 56.384 56.100 0.001 0.000 1.153 104 R CB 0.609 30.901 30.300 -0.014 0.000 1.329 104 R HN 0.153 nan 8.270 nan 0.000 0.615 105 G N -0.108 108.713 108.800 0.033 0.000 2.307 105 G HA2 -0.251 3.717 3.960 0.013 0.000 0.210 105 G HA3 -0.251 3.717 3.960 0.013 0.000 0.210 105 G C 0.489 175.404 174.900 0.026 0.000 1.005 105 G CA -0.408 44.715 45.100 0.039 0.000 0.634 105 G HN 0.698 nan 8.290 nan 0.000 0.496 106 G N 0.316 109.108 108.800 -0.013 0.000 2.614 106 G HA2 0.495 4.463 3.960 0.013 0.000 0.239 106 G HA3 0.495 4.463 3.960 0.013 0.000 0.239 106 G C 0.096 174.988 174.900 -0.013 0.000 1.240 106 G CA 0.073 45.151 45.100 -0.038 0.000 0.842 106 G HN 0.469 nan 8.290 nan 0.000 0.584 107 R N -1.042 119.437 120.500 -0.034 0.000 2.888 107 R HA 0.715 5.062 4.340 0.013 0.000 0.266 107 R C -1.366 174.871 176.300 -0.105 0.000 1.020 107 R CA -0.830 55.260 56.100 -0.016 0.000 0.963 107 R CB 2.133 32.415 30.300 -0.030 0.000 1.197 107 R HN 0.454 nan 8.270 nan 0.000 0.481 108 V N 1.217 121.072 119.914 -0.099 0.000 2.971 108 V HA 0.410 4.538 4.120 0.013 0.000 0.309 108 V C -1.257 174.720 176.094 -0.195 0.000 1.130 108 V CA -0.718 61.492 62.300 -0.151 0.000 0.964 108 V CB 2.355 34.136 31.823 -0.070 0.000 1.029 108 V HN 0.679 nan 8.190 nan 0.000 0.427 109 H N 5.702 124.778 119.070 0.009 0.000 2.489 109 H HA 0.557 5.121 4.556 0.013 0.000 0.322 109 H C -0.585 174.732 175.328 -0.019 0.000 1.091 109 H CA -0.193 55.847 56.048 -0.013 0.000 1.291 109 H CB 1.647 31.387 29.762 -0.036 0.000 1.436 109 H HN 0.505 nan 8.280 nan 0.000 0.480 110 I N 4.832 125.464 120.570 0.105 0.000 2.389 110 I HA 0.256 4.434 4.170 0.013 0.000 0.288 110 I C 0.066 176.224 176.117 0.068 0.000 0.999 110 I CA -0.431 60.905 61.300 0.060 0.000 1.129 110 I CB 1.513 39.551 38.000 0.064 0.000 1.288 110 I HN 0.312 nan 8.210 nan 0.000 0.444 111 I N 6.008 126.584 120.570 0.010 0.000 2.355 111 I HA 0.563 4.741 4.170 0.013 0.000 0.288 111 I C 0.129 176.326 176.117 0.135 0.000 0.999 111 I CA -0.256 61.071 61.300 0.045 0.000 1.163 111 I CB 1.524 39.470 38.000 -0.091 0.000 1.316 111 I HN 0.606 nan 8.210 nan 0.000 0.454 112 A N 6.241 129.258 122.820 0.329 0.000 2.356 112 A HA 0.588 4.916 4.320 0.013 0.000 0.323 112 A C -1.210 176.722 177.584 0.580 0.000 1.119 112 A CA -0.499 51.814 52.037 0.459 0.000 0.790 112 A CB 1.366 20.537 19.000 0.284 0.000 1.273 112 A HN 0.793 nan 8.150 nan 0.000 0.452 113 H N 1.423 120.748 119.070 0.425 0.000 2.495 113 H HA 0.513 5.076 4.556 0.013 0.000 0.348 113 H C 0.843 176.243 175.328 0.120 0.000 1.113 113 H CA 0.590 56.753 56.048 0.191 0.000 1.195 113 H CB 1.694 31.393 29.762 -0.105 0.000 1.521 113 H HN 1.064 nan 8.280 nan 0.000 0.509 114 S N 2.386 117.780 115.700 -0.511 0.000 4.108 114 S HA -0.406 4.071 4.470 0.013 0.000 0.550 114 S C 1.792 176.351 174.600 -0.068 0.000 1.916 114 S CA 2.028 60.052 58.200 -0.294 0.000 4.207 114 S CB -1.217 61.803 63.200 -0.301 0.000 0.522 114 S HN 0.930 nan 8.310 nan 0.000 0.534 115 Q N 0.848 120.668 119.800 0.033 0.000 2.217 115 Q HA -0.151 4.196 4.340 0.013 0.000 0.209 115 Q C 2.154 178.191 176.000 0.061 0.000 0.988 115 Q CA 1.941 57.782 55.803 0.064 0.000 0.878 115 Q CB -1.087 27.746 28.738 0.158 0.000 0.909 115 Q HN 0.806 nan 8.270 nan 0.000 0.424 116 G N -0.299 108.542 108.800 0.068 0.000 2.485 116 G HA2 -0.261 3.706 3.960 0.013 0.000 0.221 116 G HA3 -0.261 3.706 3.960 0.013 0.000 0.221 116 G C 1.211 176.178 174.900 0.112 0.000 1.115 116 G CA 0.793 45.934 45.100 0.068 0.000 0.751 116 G HN 0.535 nan 8.290 nan 0.000 0.567 117 G N 0.057 108.920 108.800 0.106 0.000 2.422 117 G HA2 -0.165 3.803 3.960 0.013 0.000 0.218 117 G HA3 -0.165 3.803 3.960 0.013 0.000 0.218 117 G C 1.777 176.789 174.900 0.186 0.000 1.146 117 G CA 0.993 46.190 45.100 0.161 0.000 0.769 117 G HN 0.524 nan 8.290 nan 0.000 0.547 118 Q N -0.268 119.583 119.800 0.086 0.000 2.083 118 Q HA -0.058 4.290 4.340 0.013 0.000 0.198 118 Q C 2.874 178.938 176.000 0.106 0.000 0.969 118 Q CA 1.575 57.438 55.803 0.101 0.000 0.838 118 Q CB -0.234 28.539 28.738 0.058 0.000 0.900 118 Q HN 0.421 nan 8.270 nan 0.000 0.436 119 T N 1.127 115.739 114.554 0.097 0.000 2.708 119 T HA -0.170 4.188 4.350 0.013 0.000 0.266 119 T C 1.966 176.715 174.700 0.081 0.000 1.037 119 T CA 1.274 63.424 62.100 0.083 0.000 1.146 119 T CB -0.341 68.560 68.868 0.056 0.000 0.865 119 T HN 0.384 nan 8.240 nan 0.000 0.435 120 A N 1.893 124.781 122.820 0.113 0.000 1.883 120 A HA -0.158 4.170 4.320 0.013 0.000 0.217 120 A C 2.398 180.070 177.584 0.147 0.000 1.186 120 A CA 1.656 53.769 52.037 0.126 0.000 0.624 120 A CB -0.572 18.530 19.000 0.171 0.000 0.822 120 A HN 0.420 nan 8.150 nan 0.000 0.444 121 R N -1.466 119.167 120.500 0.222 0.000 2.091 121 R HA -0.101 4.247 4.340 0.013 0.000 0.238 121 R C 2.351 178.695 176.300 0.072 0.000 1.136 121 R CA 1.747 57.993 56.100 0.243 0.000 0.959 121 R CB -0.371 30.107 30.300 0.297 0.000 0.856 121 R HN 0.670 nan 8.270 nan 0.000 0.437 122 M N 0.452 120.054 119.600 0.004 0.000 2.175 122 M HA -0.134 4.354 4.480 0.013 0.000 0.264 122 M C 2.011 178.280 176.300 -0.052 0.000 1.063 122 M CA 1.299 56.542 55.300 -0.095 0.000 1.119 122 M CB -0.011 32.559 32.600 -0.051 0.000 1.377 122 M HN 0.169 nan 8.290 nan 0.000 0.415 123 L N 0.083 121.290 121.223 -0.027 0.000 2.012 123 L HA -0.139 4.209 4.340 0.013 0.000 0.210 123 L C 2.064 178.874 176.870 -0.100 0.000 1.073 123 L CA 1.687 56.488 54.840 -0.064 0.000 0.748 123 L CB -0.839 41.209 42.059 -0.018 0.000 0.891 123 L HN 0.157 nan 8.230 nan 0.000 0.431 124 V N -1.075 118.808 119.914 -0.052 0.000 2.343 124 V HA -0.270 3.857 4.120 0.013 0.000 0.247 124 V C 2.767 178.840 176.094 -0.035 0.000 1.051 124 V CA 1.834 64.097 62.300 -0.062 0.000 1.036 124 V CB -0.776 31.062 31.823 0.025 0.000 0.654 124 V HN 0.649 nan 8.190 nan 0.000 0.451 125 S N -0.494 115.205 115.700 -0.003 0.000 2.368 125 S HA -0.138 4.340 4.470 0.013 0.000 0.225 125 S C 1.942 176.583 174.600 0.068 0.000 1.030 125 S CA 1.630 59.848 58.200 0.029 0.000 0.999 125 S CB -0.296 62.884 63.200 -0.033 0.000 0.844 125 S HN 0.500 nan 8.310 nan 0.000 0.459 126 L N 0.821 122.069 121.223 0.041 0.000 2.056 126 L HA -0.049 4.299 4.340 0.013 0.000 0.207 126 L C 2.493 179.320 176.870 -0.072 0.000 1.078 126 L CA 0.992 55.854 54.840 0.036 0.000 0.749 126 L CB -0.513 41.499 42.059 -0.079 0.000 0.901 126 L HN 0.335 nan 8.230 nan 0.000 0.433 127 L N -0.473 120.651 121.223 -0.165 0.000 2.012 127 L HA -0.249 4.099 4.340 0.013 0.000 0.210 127 L C 2.604 179.387 176.870 -0.146 0.000 1.073 127 L CA 1.279 55.987 54.840 -0.220 0.000 0.748 127 L CB -0.316 41.498 42.059 -0.408 0.000 0.891 127 L HN 0.238 nan 8.230 nan 0.000 0.431 128 E N 0.074 120.210 120.200 -0.107 0.000 2.046 128 E HA -0.132 4.226 4.350 0.013 0.000 0.190 128 E C 1.761 178.353 176.600 -0.013 0.000 0.982 128 E CA 1.206 57.569 56.400 -0.061 0.000 0.800 128 E CB 0.135 29.851 29.700 0.027 0.000 0.756 128 E HN 0.392 nan 8.360 nan 0.000 0.449 129 N N -0.794 117.932 118.700 0.043 0.000 2.294 129 N HA 0.135 4.883 4.740 0.013 0.000 0.186 129 N C 0.814 176.386 175.510 0.104 0.000 1.107 129 N CA 0.737 53.837 53.050 0.083 0.000 0.884 129 N CB 1.101 39.670 38.487 0.137 0.000 1.030 129 N HN 0.203 nan 8.380 nan 0.000 0.482 130 G N 1.167 110.032 108.800 0.107 0.000 2.569 130 G HA2 -0.257 3.710 3.960 0.013 0.000 0.259 130 G HA3 -0.257 3.710 3.960 0.013 0.000 0.259 130 G C -0.521 174.534 174.900 0.258 0.000 1.263 130 G CA 0.119 45.318 45.100 0.164 0.000 0.928 130 G HN 0.373 nan 8.290 nan 0.000 0.572 131 S N -0.905 114.963 115.700 0.280 0.000 2.779 131 S HA 0.500 4.977 4.470 0.013 0.000 0.293 131 S C 0.774 175.437 174.600 0.104 0.000 1.150 131 S CA 0.811 59.130 58.200 0.199 0.000 1.057 131 S CB 1.429 64.743 63.200 0.190 0.000 1.021 131 S HN 0.929 nan 8.310 nan 0.000 0.485 132 Q N 2.930 122.774 119.800 0.073 0.000 2.096 132 Q HA -0.190 4.158 4.340 0.013 0.000 0.204 132 Q C 1.647 177.661 176.000 0.024 0.000 0.982 132 Q CA 2.177 58.009 55.803 0.048 0.000 0.850 132 Q CB -0.162 28.598 28.738 0.036 0.000 0.901 132 Q HN 0.926 nan 8.270 nan 0.000 0.422 133 E N -0.333 119.857 120.200 -0.017 0.000 2.085 133 E HA -0.228 4.130 4.350 0.013 0.000 0.194 133 E C 1.739 178.324 176.600 -0.025 0.000 0.994 133 E CA 1.267 57.643 56.400 -0.041 0.000 0.801 133 E CB 0.111 29.736 29.700 -0.125 0.000 0.743 133 E HN 0.343 nan 8.360 nan 0.000 0.453 134 E N 0.460 120.611 120.200 -0.082 0.000 2.107 134 E HA -0.128 4.230 4.350 0.013 0.000 0.191 134 E C 2.197 178.827 176.600 0.049 0.000 0.982 134 E CA 0.702 57.028 56.400 -0.122 0.000 0.809 134 E CB -0.140 29.280 29.700 -0.466 0.000 0.756 134 E HN 0.316 nan 8.360 nan 0.000 0.459 135 R N 0.662 121.207 120.500 0.076 0.000 2.066 135 R HA -0.097 4.251 4.340 0.013 0.000 0.232 135 R C 2.170 178.528 176.300 0.097 0.000 1.131 135 R CA 0.982 57.145 56.100 0.104 0.000 0.955 135 R CB -0.075 30.281 30.300 0.093 0.000 0.851 135 R HN 0.077 nan 8.270 nan 0.000 0.432 136 E N 0.183 120.433 120.200 0.083 0.000 2.077 136 E HA -0.213 4.144 4.350 0.013 0.000 0.193 136 E C 1.756 178.419 176.600 0.106 0.000 0.989 136 E CA 1.192 57.634 56.400 0.070 0.000 0.800 136 E CB -0.463 29.268 29.700 0.051 0.000 0.746 136 E HN 0.381 nan 8.360 nan 0.000 0.452 137 Y N 1.332 121.653 120.300 0.035 0.000 2.145 137 Y HA -0.198 4.360 4.550 0.013 0.000 0.286 137 Y C 2.317 178.307 175.900 0.149 0.000 1.145 137 Y CA 1.714 59.878 58.100 0.107 0.000 1.148 137 Y CB -0.373 38.096 38.460 0.014 0.000 0.981 137 Y HN 0.029 nan 8.280 nan 0.000 0.507 138 A N 0.476 123.467 122.820 0.286 0.000 1.883 138 A HA -0.209 4.119 4.320 0.013 0.000 0.217 138 A C 2.207 179.852 177.584 0.101 0.000 1.186 138 A CA 2.089 54.251 52.037 0.207 0.000 0.624 138 A CB -0.519 18.592 19.000 0.185 0.000 0.822 138 A HN 0.510 nan 8.150 nan 0.000 0.444 139 K N -0.429 120.010 120.400 0.064 0.000 2.103 139 K HA 0.030 4.357 4.320 0.013 0.000 0.204 139 K C 2.269 178.838 176.600 -0.051 0.000 1.052 139 K CA 1.011 57.308 56.287 0.016 0.000 0.945 139 K CB -0.296 32.214 32.500 0.017 0.000 0.722 139 K HN 0.426 nan 8.250 nan 0.000 0.443 140 A N 1.093 123.848 122.820 -0.108 0.000 1.969 140 A HA -0.139 4.189 4.320 0.013 0.000 0.218 140 A C 1.188 178.496 177.584 -0.460 0.000 1.169 140 A CA 1.334 53.203 52.037 -0.280 0.000 0.635 140 A CB -0.442 18.347 19.000 -0.352 0.000 0.810 140 A HN 0.328 nan 8.150 nan 0.000 0.445 141 H N -2.028 116.896 119.070 -0.244 0.000 2.652 141 H HA 0.188 4.752 4.556 0.013 0.000 0.274 141 H C 0.324 175.596 175.328 -0.094 0.000 1.021 141 H CA 0.209 56.124 56.048 -0.222 0.000 1.187 141 H CB 0.147 29.672 29.762 -0.395 0.000 1.505 141 H HN 0.515 nan 8.280 nan 0.000 0.530 142 N N 0.822 119.531 118.700 0.015 0.000 2.696 142 N HA -0.163 4.585 4.740 0.013 0.000 0.256 142 N C -0.858 174.701 175.510 0.081 0.000 1.031 142 N CA 0.787 53.861 53.050 0.039 0.000 0.730 142 N CB -1.110 37.387 38.487 0.018 0.000 0.894 142 N HN 0.266 nan 8.380 nan 0.000 0.544 143 V N -1.927 118.055 119.914 0.115 0.000 3.046 143 V HA 0.862 4.990 4.120 0.013 0.000 0.316 143 V C 0.815 177.001 176.094 0.153 0.000 1.104 143 V CA -0.434 61.953 62.300 0.145 0.000 1.006 143 V CB 1.619 33.552 31.823 0.182 0.000 1.058 143 V HN 0.485 nan 8.190 nan 0.000 0.440 144 S N 2.057 117.859 115.700 0.170 0.000 2.584 144 S HA 0.557 5.034 4.470 0.013 0.000 0.270 144 S C -0.522 174.196 174.600 0.197 0.000 1.346 144 S CA -0.286 58.020 58.200 0.175 0.000 1.018 144 S CB 0.913 64.231 63.200 0.197 0.000 0.899 144 S HN 1.318 nan 8.310 nan 0.000 0.542 145 L N 1.664 123.001 121.223 0.190 0.000 2.385 145 L HA 0.577 4.925 4.340 0.013 0.000 0.273 145 L C 0.067 177.064 176.870 0.213 0.000 0.990 145 L CA -0.197 54.779 54.840 0.227 0.000 0.821 145 L CB 2.062 44.245 42.059 0.207 0.000 1.279 145 L HN 0.928 nan 8.230 nan 0.000 0.412 146 S N 5.030 120.881 115.700 0.252 0.000 2.549 146 S HA 0.296 4.774 4.470 0.013 0.000 0.283 146 S C -1.689 172.871 174.600 -0.067 0.000 1.320 146 S CA -0.673 57.559 58.200 0.054 0.000 1.058 146 S CB 0.899 64.011 63.200 -0.147 0.000 0.882 146 S HN 0.649 nan 8.310 nan 0.000 0.498 147 P HA -0.103 nan 4.420 nan 0.000 0.218 147 P C 1.429 178.581 177.300 -0.246 0.000 1.146 147 P CA 0.497 63.568 63.100 -0.048 0.000 0.813 147 P CB 0.046 31.749 31.700 0.005 0.000 0.778 148 L N -1.816 118.969 121.223 -0.729 0.000 2.187 148 L HA -0.097 4.250 4.340 0.013 0.000 0.213 148 L C 1.349 177.820 176.870 -0.664 0.000 1.100 148 L CA 1.859 56.075 54.840 -1.039 0.000 0.765 148 L CB -1.086 39.939 42.059 -1.725 0.000 0.904 148 L HN -0.116 nan 8.230 nan 0.000 0.437 149 F N -0.805 119.060 119.950 -0.142 0.000 2.727 149 F HA 0.188 4.723 4.527 0.013 0.000 0.302 149 F C 2.034 177.840 175.800 0.010 0.000 1.097 149 F CA -0.134 57.839 58.000 -0.045 0.000 1.330 149 F CB -0.543 38.460 39.000 0.005 0.000 1.084 149 F HN 0.179 nan 8.300 nan 0.000 0.578 150 E N 0.515 120.795 120.200 0.133 0.000 2.076 150 E HA 0.253 4.611 4.350 0.013 0.000 0.190 150 E C 1.358 177.981 176.600 0.039 0.000 0.979 150 E CA 0.678 57.141 56.400 0.105 0.000 0.807 150 E CB -0.173 29.596 29.700 0.115 0.000 0.761 150 E HN 0.299 nan 8.360 nan 0.000 0.454 151 G N -0.940 107.863 108.800 0.005 0.000 2.663 151 G HA2 0.053 4.021 3.960 0.013 0.000 0.686 151 G HA3 0.053 4.021 3.960 0.013 0.000 0.686 151 G C 0.530 175.255 174.900 -0.292 0.000 1.288 151 G CA -0.454 44.602 45.100 -0.073 0.000 0.836 151 G HN 0.700 nan 8.290 nan 0.000 0.584 152 G N -1.209 107.406 108.800 -0.308 0.000 2.159 152 G HA2 -0.091 3.877 3.960 0.013 0.000 0.256 152 G HA3 -0.091 3.877 3.960 0.013 0.000 0.256 152 G C 0.203 174.598 174.900 -0.841 0.000 0.977 152 G CA 1.442 46.283 45.100 -0.431 0.000 0.652 152 G HN 1.810 nan 8.290 nan 0.000 0.531 153 H N -0.293 118.412 119.070 -0.607 0.000 2.472 153 H HA 0.711 5.274 4.556 0.013 0.000 0.338 153 H C 0.319 175.125 175.328 -0.870 0.000 1.133 153 H CA -0.719 54.960 56.048 -0.615 0.000 1.216 153 H CB 0.999 30.578 29.762 -0.305 0.000 1.497 153 H HN 0.409 nan 8.280 nan 0.000 0.500 154 H N 4.222 123.304 119.070 0.020 0.000 2.790 154 H HA 0.006 4.569 4.556 0.012 0.000 0.232 154 H C 0.084 175.410 175.328 -0.002 0.000 1.313 154 H CA -0.107 55.910 56.048 -0.053 0.000 1.011 154 H CB -0.159 29.588 29.762 -0.025 0.000 2.105 154 H HN 0.641 nan 8.280 nan 0.000 0.580 155 F N -0.007 119.981 119.950 0.062 0.000 2.748 155 F HA 0.196 4.731 4.527 0.012 0.000 0.299 155 F C 0.131 175.912 175.800 -0.032 0.000 1.154 155 F CA -0.395 57.611 58.000 0.011 0.000 1.446 155 F CB -0.546 38.441 39.000 -0.022 0.000 1.112 155 F HN -0.202 nan 8.300 nan 0.000 0.584 156 V N 3.074 123.050 119.914 0.103 0.000 2.368 156 V HA 0.103 4.231 4.120 0.013 0.000 0.266 156 V C 0.887 176.972 176.094 -0.015 0.000 1.045 156 V CA -0.454 61.888 62.300 0.070 0.000 0.899 156 V CB 1.064 32.861 31.823 -0.043 0.000 1.006 156 V HN 0.385 nan 8.190 nan 0.000 0.470 157 L N 5.188 126.388 121.223 -0.038 0.000 2.162 157 L HA 0.219 4.567 4.340 0.013 0.000 0.205 157 L C 1.085 177.972 176.870 0.028 0.000 1.086 157 L CA 1.489 56.313 54.840 -0.027 0.000 0.778 157 L CB 0.196 42.186 42.059 -0.115 0.000 0.928 157 L HN 0.824 nan 8.230 nan 0.000 0.446 158 S N -2.123 113.588 115.700 0.018 0.000 2.556 158 S HA 0.699 5.177 4.470 0.013 0.000 0.271 158 S C -1.147 173.412 174.600 -0.069 0.000 1.135 158 S CA -0.737 57.464 58.200 0.001 0.000 0.858 158 S CB 1.750 65.067 63.200 0.196 0.000 1.114 158 S HN -0.159 nan 8.310 nan 0.000 0.468 159 V N 1.979 121.775 119.914 -0.197 0.000 2.525 159 V HA 0.611 4.739 4.120 0.013 0.000 0.299 159 V C -0.574 175.566 176.094 0.076 0.000 1.034 159 V CA -0.314 61.952 62.300 -0.058 0.000 0.863 159 V CB 1.801 33.575 31.823 -0.082 0.000 0.999 159 V HN 1.056 nan 8.190 nan 0.000 0.423 160 T N 3.354 118.018 114.554 0.183 0.000 2.792 160 T HA 0.573 4.931 4.350 0.013 0.000 0.280 160 T C 0.031 174.970 174.700 0.399 0.000 0.990 160 T CA -0.430 61.846 62.100 0.293 0.000 0.960 160 T CB 1.395 70.412 68.868 0.247 0.000 0.939 160 T HN 0.854 nan 8.240 nan 0.000 0.439 161 T N 1.259 116.126 114.554 0.521 0.000 2.823 161 T HA 0.777 5.134 4.350 0.013 0.000 0.279 161 T C -0.399 174.590 174.700 0.482 0.000 0.998 161 T CA -0.823 61.567 62.100 0.483 0.000 0.994 161 T CB 0.577 69.766 68.868 0.535 0.000 0.960 161 T HN 0.452 nan 8.240 nan 0.000 0.448 162 I N 2.470 123.272 120.570 0.386 0.000 2.410 162 I HA 0.541 4.718 4.170 0.013 0.000 0.286 162 I C 0.836 177.056 176.117 0.172 0.000 1.009 162 I CA -1.057 60.452 61.300 0.349 0.000 1.111 162 I CB 1.500 39.727 38.000 0.379 0.000 1.262 162 I HN 1.089 nan 8.210 nan 0.000 0.443 163 A N 3.541 126.449 122.820 0.146 0.000 2.832 163 A HA -0.169 4.159 4.320 0.013 0.000 0.280 163 A C 0.535 178.122 177.584 0.005 0.000 1.464 163 A CA 0.921 53.004 52.037 0.077 0.000 0.804 163 A CB -2.499 16.532 19.000 0.051 0.000 1.020 163 A HN 0.667 nan 8.150 nan 0.000 0.563 164 T N 2.444 116.962 114.554 -0.059 0.000 2.794 164 T HA 0.462 4.820 4.350 0.013 0.000 0.296 164 T C -1.938 172.574 174.700 -0.312 0.000 0.949 164 T CA -0.267 61.689 62.100 -0.240 0.000 1.101 164 T CB 1.056 69.646 68.868 -0.463 0.000 0.905 164 T HN 0.381 nan 8.240 nan 0.000 0.516 165 P HA 0.155 nan 4.420 nan 0.000 0.231 165 P C 0.691 177.900 177.300 -0.152 0.000 1.811 165 P CA -0.321 62.699 63.100 -0.134 0.000 1.051 165 P CB 0.042 31.706 31.700 -0.060 0.000 1.951 166 H N 0.671 119.683 119.070 -0.097 0.000 2.457 166 H HA -0.081 4.483 4.556 0.013 0.000 0.297 166 H C 0.527 175.805 175.328 -0.084 0.000 1.092 166 H CA 1.422 57.384 56.048 -0.144 0.000 1.309 166 H CB 0.043 29.622 29.762 -0.304 0.000 1.382 166 H HN 0.386 nan 8.280 nan 0.000 0.535 167 D N -0.519 119.931 120.400 0.082 0.000 2.440 167 D HA 0.250 4.898 4.640 0.013 0.000 0.216 167 D C 1.110 177.550 176.300 0.233 0.000 1.150 167 D CA 0.652 54.750 54.000 0.164 0.000 0.832 167 D CB 1.030 41.983 40.800 0.256 0.000 0.992 167 D HN 0.437 nan 8.370 nan 0.000 0.502 168 G N 0.405 109.282 108.800 0.129 0.000 2.757 168 G HA2 -0.120 3.848 3.960 0.013 0.000 0.638 168 G HA3 -0.120 3.848 3.960 0.013 0.000 0.638 168 G C -0.399 174.616 174.900 0.192 0.000 1.344 168 G CA -0.323 44.836 45.100 0.097 0.000 0.855 168 G HN 0.197 nan 8.290 nan 0.000 0.537 169 T N -1.713 112.910 114.554 0.114 0.000 2.886 169 T HA 0.650 5.008 4.350 0.013 0.000 0.292 169 T C 1.692 176.456 174.700 0.107 0.000 1.012 169 T CA 1.106 63.298 62.100 0.154 0.000 0.982 169 T CB 1.210 70.098 68.868 0.033 0.000 1.018 169 T HN 1.982 nan 8.240 nan 0.000 0.451 170 T N 3.273 117.936 114.554 0.183 0.000 3.098 170 T HA 0.015 4.372 4.350 0.013 0.000 0.266 170 T C 1.991 176.746 174.700 0.091 0.000 1.145 170 T CA 0.388 62.581 62.100 0.156 0.000 1.092 170 T CB -0.350 68.717 68.868 0.331 0.000 0.908 170 T HN 0.554 nan 8.240 nan 0.000 0.526 171 L N 0.826 122.071 121.223 0.036 0.000 2.127 171 L HA -0.081 4.267 4.340 0.013 0.000 0.211 171 L C 2.487 179.235 176.870 -0.203 0.000 1.089 171 L CA 1.211 55.994 54.840 -0.095 0.000 0.757 171 L CB -0.355 41.667 42.059 -0.060 0.000 0.899 171 L HN 0.221 nan 8.230 nan 0.000 0.434 172 V N 0.015 119.844 119.914 -0.141 0.000 2.515 172 V HA -0.269 3.858 4.120 0.013 0.000 0.250 172 V C 2.195 178.187 176.094 -0.170 0.000 1.058 172 V CA 1.692 63.901 62.300 -0.151 0.000 1.064 172 V CB -0.795 30.953 31.823 -0.125 0.000 0.675 172 V HN 0.538 nan 8.190 nan 0.000 0.461 173 N N -0.058 118.539 118.700 -0.172 0.000 2.166 173 N HA -0.191 4.557 4.740 0.013 0.000 0.186 173 N C 1.846 177.238 175.510 -0.196 0.000 1.019 173 N CA 1.883 54.845 53.050 -0.147 0.000 0.856 173 N CB -0.228 38.142 38.487 -0.194 0.000 0.993 173 N HN 0.516 nan 8.380 nan 0.000 0.426 174 M N 0.859 119.992 119.600 -0.778 0.000 2.132 174 M HA -0.101 4.386 4.480 0.013 0.000 0.263 174 M C 1.744 177.843 176.300 -0.336 0.000 1.065 174 M CA 1.210 55.867 55.300 -1.071 0.000 1.122 174 M CB 0.074 31.680 32.600 -1.656 0.000 1.365 174 M HN -0.163 nan 8.290 nan 0.000 0.411 175 V N 1.120 120.873 119.914 -0.268 0.000 2.407 175 V HA -0.285 3.842 4.120 0.013 0.000 0.248 175 V C 1.804 177.844 176.094 -0.090 0.000 1.055 175 V CA 2.019 64.229 62.300 -0.149 0.000 1.049 175 V CB -1.028 30.713 31.823 -0.138 0.000 0.662 175 V HN 0.501 nan 8.190 nan 0.000 0.455 176 D N -0.283 120.061 120.400 -0.093 0.000 2.144 176 D HA -0.147 4.501 4.640 0.013 0.000 0.199 176 D C 2.029 178.253 176.300 -0.126 0.000 0.984 176 D CA 1.359 55.284 54.000 -0.126 0.000 0.834 176 D CB -0.231 40.455 40.800 -0.190 0.000 0.955 176 D HN 0.461 nan 8.370 nan 0.000 0.465 177 F N 1.209 121.104 119.950 -0.090 0.000 2.146 177 F HA -0.104 4.431 4.527 0.013 0.000 0.298 177 F C 2.651 178.490 175.800 0.066 0.000 1.096 177 F CA 1.008 59.005 58.000 -0.005 0.000 1.275 177 F CB -0.778 38.229 39.000 0.012 0.000 1.008 177 F HN -0.134 nan 8.300 nan 0.000 0.480 178 T N -0.767 113.922 114.554 0.224 0.000 3.007 178 T HA -0.142 4.216 4.350 0.013 0.000 0.270 178 T C 1.237 176.054 174.700 0.195 0.000 1.107 178 T CA 1.162 63.401 62.100 0.232 0.000 1.118 178 T CB -0.339 68.590 68.868 0.102 0.000 0.889 178 T HN 0.154 nan 8.240 nan 0.000 0.506 179 D N 1.396 121.830 120.400 0.056 0.000 2.219 179 D HA -0.017 4.631 4.640 0.013 0.000 0.205 179 D C 2.196 178.465 176.300 -0.051 0.000 0.970 179 D CA 0.625 54.616 54.000 -0.014 0.000 0.851 179 D CB -0.192 40.567 40.800 -0.068 0.000 0.943 179 D HN 0.319 nan 8.370 nan 0.000 0.488 180 R N -0.871 119.550 120.500 -0.133 0.000 2.211 180 R HA -0.132 4.216 4.340 0.013 0.000 0.240 180 R C 0.921 176.810 176.300 -0.684 0.000 1.144 180 R CA 1.031 56.853 56.100 -0.464 0.000 0.992 180 R CB 0.042 29.934 30.300 -0.680 0.000 0.869 180 R HN 0.239 nan 8.270 nan 0.000 0.462 181 F N -2.118 117.874 119.950 0.069 0.000 2.056 181 F HA 0.168 4.702 4.527 0.013 0.000 0.210 181 F C 0.531 176.434 175.800 0.171 0.000 1.238 181 F CA -1.059 57.002 58.000 0.102 0.000 1.288 181 F CB -0.660 38.406 39.000 0.110 0.000 1.811 181 F HN -0.262 nan 8.300 nan 0.000 0.251 182 F N 3.313 123.427 119.950 0.274 0.000 2.518 182 F HA 0.053 4.587 4.527 0.012 0.000 0.375 182 F C 0.236 176.098 175.800 0.102 0.000 1.097 182 F CA -0.650 57.435 58.000 0.141 0.000 1.108 182 F CB -0.033 39.036 39.000 0.115 0.000 1.078 182 F HN 0.135 nan 8.300 nan 0.000 0.564 183 D N 7.301 127.779 120.400 0.129 0.000 2.422 183 D HA 0.009 4.656 4.640 0.013 0.000 0.227 183 D C 0.854 176.965 176.300 -0.315 0.000 1.190 183 D CA -0.274 53.668 54.000 -0.097 0.000 0.905 183 D CB 0.848 41.649 40.800 0.002 0.000 1.034 183 D HN 0.635 nan 8.370 nan 0.000 0.507 184 L N 4.316 125.182 121.223 -0.596 0.000 2.012 184 L HA -0.190 4.157 4.340 0.013 0.000 0.210 184 L C 2.222 178.992 176.870 -0.168 0.000 1.073 184 L CA 2.000 56.493 54.840 -0.578 0.000 0.748 184 L CB -0.699 41.095 42.059 -0.442 0.000 0.891 184 L HN 0.575 nan 8.230 nan 0.000 0.431 185 Q N -0.717 119.035 119.800 -0.081 0.000 2.061 185 Q HA -0.257 4.091 4.340 0.013 0.000 0.204 185 Q C 2.228 178.264 176.000 0.061 0.000 0.984 185 Q CA 2.010 57.819 55.803 0.010 0.000 0.846 185 Q CB -0.088 28.654 28.738 0.007 0.000 0.902 185 Q HN 0.504 nan 8.270 nan 0.000 0.421 186 K N -0.301 120.152 120.400 0.089 0.000 2.147 186 K HA -0.132 4.195 4.320 0.013 0.000 0.205 186 K C 2.015 178.742 176.600 0.211 0.000 1.049 186 K CA 0.967 57.382 56.287 0.213 0.000 0.936 186 K CB -0.112 32.462 32.500 0.124 0.000 0.722 186 K HN 0.268 nan 8.250 nan 0.000 0.446 187 A N 1.023 123.936 122.820 0.154 0.000 1.898 187 A HA -0.098 4.229 4.320 0.013 0.000 0.216 187 A C 2.354 180.034 177.584 0.160 0.000 1.181 187 A CA 1.207 53.368 52.037 0.207 0.000 0.620 187 A CB -0.539 18.683 19.000 0.369 0.000 0.819 187 A HN 0.057 nan 8.150 nan 0.000 0.442 188 V N 0.288 120.273 119.914 0.119 0.000 2.407 188 V HA -0.245 3.883 4.120 0.013 0.000 0.248 188 V C 2.535 178.625 176.094 -0.007 0.000 1.055 188 V CA 1.819 64.170 62.300 0.086 0.000 1.049 188 V CB -0.790 31.100 31.823 0.111 0.000 0.662 188 V HN 0.546 nan 8.190 nan 0.000 0.455 189 L N -0.520 120.713 121.223 0.016 0.000 2.056 189 L HA -0.177 4.171 4.340 0.013 0.000 0.207 189 L C 2.606 179.476 176.870 -0.000 0.000 1.078 189 L CA 1.680 56.464 54.840 -0.093 0.000 0.749 189 L CB -0.607 41.344 42.059 -0.179 0.000 0.901 189 L HN 0.286 nan 8.230 nan 0.000 0.433 190 K N 0.162 120.690 120.400 0.214 0.000 2.057 190 K HA -0.144 4.183 4.320 0.013 0.000 0.207 190 K C 2.237 178.889 176.600 0.086 0.000 1.049 190 K CA 1.380 57.801 56.287 0.224 0.000 0.931 190 K CB -0.279 32.337 32.500 0.193 0.000 0.714 190 K HN 0.274 nan 8.250 nan 0.000 0.440 191 A N 1.569 124.405 122.820 0.027 0.000 1.902 191 A HA -0.104 4.223 4.320 0.013 0.000 0.217 191 A C 2.384 179.865 177.584 -0.172 0.000 1.181 191 A CA 1.800 53.832 52.037 -0.009 0.000 0.623 191 A CB -0.671 18.350 19.000 0.033 0.000 0.818 191 A HN 0.331 nan 8.150 nan 0.000 0.443 192 A N -0.212 122.317 122.820 -0.486 0.000 1.930 192 A HA 0.202 4.530 4.320 0.013 0.000 0.217 192 A C 2.464 179.860 177.584 -0.313 0.000 1.175 192 A CA 1.900 53.364 52.037 -0.954 0.000 0.627 192 A CB -0.896 17.382 19.000 -1.204 0.000 0.815 192 A HN 0.998 nan 8.150 nan 0.000 0.443 193 A N -0.421 122.328 122.820 -0.118 0.000 1.877 193 A HA -0.009 4.318 4.320 0.013 0.000 0.216 193 A C 2.234 179.907 177.584 0.148 0.000 1.186 193 A CA 1.823 53.899 52.037 0.066 0.000 0.620 193 A CB -0.966 18.119 19.000 0.142 0.000 0.822 193 A HN 0.375 nan 8.150 nan 0.000 0.443 194 V N -0.053 119.937 119.914 0.128 0.000 2.261 194 V HA -0.264 3.863 4.120 0.013 0.000 0.246 194 V C 3.083 179.262 176.094 0.141 0.000 1.047 194 V CA 2.037 64.433 62.300 0.159 0.000 1.015 194 V CB -1.368 30.535 31.823 0.134 0.000 0.642 194 V HN 0.618 nan 8.190 nan 0.000 0.446 195 A N 0.887 123.781 122.820 0.123 0.000 1.940 195 A HA -0.249 4.078 4.320 0.013 0.000 0.219 195 A C 2.509 180.203 177.584 0.182 0.000 1.176 195 A CA 2.408 54.556 52.037 0.185 0.000 0.631 195 A CB -0.886 18.307 19.000 0.320 0.000 0.814 195 A HN 0.739 nan 8.150 nan 0.000 0.446 196 S N -0.053 115.740 115.700 0.155 0.000 2.465 196 S HA -0.176 4.302 4.470 0.013 0.000 0.241 196 S C 1.241 175.911 174.600 0.117 0.000 1.000 196 S CA 1.602 59.890 58.200 0.148 0.000 0.964 196 S CB -0.703 62.580 63.200 0.138 0.000 0.763 196 S HN 0.720 nan 8.310 nan 0.000 0.512 197 N N 0.130 118.899 118.700 0.115 0.000 2.368 197 N HA 0.217 4.965 4.740 0.013 0.000 0.178 197 N C -0.623 174.937 175.510 0.083 0.000 1.076 197 N CA 0.083 53.180 53.050 0.079 0.000 0.889 197 N CB 0.503 39.035 38.487 0.075 0.000 1.040 197 N HN 0.177 nan 8.380 nan 0.000 0.463 198 V N 2.794 122.773 119.914 0.109 0.000 2.488 198 V HA 0.096 4.224 4.120 0.013 0.000 0.277 198 V C -1.239 174.931 176.094 0.126 0.000 1.046 198 V CA -1.218 61.151 62.300 0.115 0.000 0.986 198 V CB 1.222 33.121 31.823 0.126 0.000 0.989 198 V HN 0.019 nan 8.190 nan 0.000 0.475 199 P HA -0.228 nan 4.420 nan 0.000 0.209 199 P C 0.908 178.262 177.300 0.090 0.000 1.080 199 P CA 1.987 65.167 63.100 0.134 0.000 0.971 199 P CB -0.051 31.820 31.700 0.285 0.000 0.768 200 Y N -1.548 118.779 120.300 0.044 0.000 2.511 200 Y HA -0.041 4.517 4.550 0.012 0.000 0.279 200 Y C 2.427 178.360 175.900 0.054 0.000 1.157 200 Y CA 1.151 59.276 58.100 0.043 0.000 1.300 200 Y CB -1.782 36.697 38.460 0.031 0.000 1.052 200 Y HN 0.096 nan 8.280 nan 0.000 0.529 201 T N -1.918 112.761 114.554 0.208 0.000 2.620 201 T HA -0.340 4.018 4.350 0.013 0.000 0.267 201 T C 2.205 176.993 174.700 0.147 0.000 1.044 201 T CA 2.043 64.247 62.100 0.173 0.000 1.161 201 T CB -1.125 67.861 68.868 0.195 0.000 0.862 201 T HN 0.445 nan 8.240 nan 0.000 0.438 202 S N 1.525 117.302 115.700 0.129 0.000 2.440 202 S HA -0.256 4.222 4.470 0.013 0.000 0.240 202 S C 2.132 176.761 174.600 0.049 0.000 1.014 202 S CA 1.484 59.736 58.200 0.088 0.000 0.980 202 S CB -0.751 62.493 63.200 0.073 0.000 0.775 202 S HN 0.621 nan 8.310 nan 0.000 0.499 203 Q N 1.139 120.978 119.800 0.066 0.000 2.230 203 Q HA 0.060 4.407 4.340 0.013 0.000 0.202 203 Q C 1.843 177.875 176.000 0.054 0.000 0.963 203 Q CA 1.518 57.357 55.803 0.060 0.000 0.866 203 Q CB -0.315 28.483 28.738 0.099 0.000 0.931 203 Q HN 0.515 nan 8.270 nan 0.000 0.452 204 V N -1.234 118.717 119.914 0.063 0.000 2.492 204 V HA 0.074 4.202 4.120 0.013 0.000 0.241 204 V C -0.013 176.104 176.094 0.038 0.000 1.041 204 V CA 0.828 63.152 62.300 0.040 0.000 1.057 204 V CB -0.020 31.828 31.823 0.042 0.000 0.711 204 V HN 0.317 nan 8.190 nan 0.000 0.468 205 Y N 0.744 120.982 120.300 -0.104 0.000 2.301 205 Y HA 0.475 5.033 4.550 0.012 0.000 0.325 205 Y C -1.254 174.526 175.900 -0.200 0.000 1.103 205 Y CA -1.370 56.606 58.100 -0.207 0.000 1.182 205 Y CB 1.217 39.469 38.460 -0.346 0.000 1.139 205 Y HN 0.121 nan 8.280 nan 0.000 0.443 206 D N 4.790 124.952 120.400 -0.397 0.000 2.359 206 D HA 0.138 4.786 4.640 0.013 0.000 0.230 206 D C 0.358 176.511 176.300 -0.245 0.000 1.118 206 D CA -0.036 53.860 54.000 -0.174 0.000 0.844 206 D CB 0.497 41.245 40.800 -0.086 0.000 1.059 206 D HN 0.507 nan 8.370 nan 0.000 0.493 207 F N 2.724 122.710 119.950 0.060 0.000 2.365 207 F HA -0.005 4.530 4.527 0.013 0.000 0.300 207 F C 1.425 177.283 175.800 0.095 0.000 1.090 207 F CA 0.562 58.637 58.000 0.125 0.000 1.408 207 F CB -0.251 38.858 39.000 0.182 0.000 1.060 207 F HN 0.387 nan 8.300 nan 0.000 0.534 208 K N 0.532 121.080 120.400 0.246 0.000 3.451 208 K HA -0.218 4.109 4.320 0.013 0.000 0.273 208 K C -0.143 176.601 176.600 0.240 0.000 0.944 208 K CA 0.158 56.567 56.287 0.205 0.000 0.734 208 K CB -1.970 30.628 32.500 0.163 0.000 1.437 208 K HN 0.354 nan 8.250 nan 0.000 0.454 209 L N 0.108 121.485 121.223 0.256 0.000 3.202 209 L HA 0.077 4.424 4.340 0.013 0.000 0.278 209 L C 0.948 177.955 176.870 0.228 0.000 1.268 209 L CA -0.477 54.539 54.840 0.292 0.000 1.034 209 L CB 0.397 42.631 42.059 0.291 0.000 1.407 209 L HN 0.145 nan 8.230 nan 0.000 0.581 210 D N 1.099 121.595 120.400 0.160 0.000 2.170 210 D HA -0.272 4.375 4.640 0.013 0.000 0.193 210 D C 2.212 178.545 176.300 0.054 0.000 1.004 210 D CA 1.551 55.622 54.000 0.119 0.000 0.860 210 D CB 0.010 40.881 40.800 0.118 0.000 0.931 210 D HN 0.459 nan 8.370 nan 0.000 0.448 211 Q N -0.223 119.528 119.800 -0.082 0.000 2.297 211 Q HA -0.191 4.156 4.340 0.013 0.000 0.208 211 Q C 1.465 177.224 176.000 -0.402 0.000 0.981 211 Q CA 1.130 56.745 55.803 -0.314 0.000 0.876 211 Q CB -0.952 27.287 28.738 -0.832 0.000 0.921 211 Q HN 0.534 nan 8.270 nan 0.000 0.446 212 W N 0.867 122.140 121.300 -0.044 0.000 3.197 212 W HA 0.391 5.059 4.660 0.013 0.000 0.274 212 W C 0.993 177.505 176.519 -0.012 0.000 1.297 212 W CA 0.107 57.421 57.345 -0.051 0.000 1.662 212 W CB 0.246 29.623 29.460 -0.139 0.000 1.106 212 W HN 0.317 nan 8.180 nan 0.000 0.663 213 G N 1.748 110.658 108.800 0.183 0.000 2.338 213 G HA2 -0.320 3.648 3.960 0.013 0.000 0.296 213 G HA3 -0.320 3.648 3.960 0.013 0.000 0.296 213 G C 0.577 175.596 174.900 0.199 0.000 1.040 213 G CA 0.349 45.549 45.100 0.168 0.000 1.004 213 G HN 0.376 nan 8.290 nan 0.000 0.509 214 L N -0.950 120.387 121.223 0.189 0.000 2.291 214 L HA 0.066 4.414 4.340 0.013 0.000 0.214 214 L C 2.164 179.224 176.870 0.317 0.000 1.120 214 L CA 1.270 56.222 54.840 0.186 0.000 0.799 214 L CB -0.292 41.821 42.059 0.091 0.000 0.925 214 L HN 0.672 nan 8.230 nan 0.000 0.446 215 R N 0.794 121.440 120.500 0.244 0.000 2.457 215 R HA 0.329 4.677 4.340 0.013 0.000 0.284 215 R C 0.119 176.453 176.300 0.057 0.000 1.024 215 R CA -0.754 55.449 56.100 0.172 0.000 1.025 215 R CB 0.917 31.271 30.300 0.090 0.000 1.063 215 R HN -0.056 nan 8.270 nan 0.000 0.493 216 R N 2.564 122.812 120.500 -0.420 0.000 2.484 216 R HA -0.039 4.309 4.340 0.013 0.000 0.293 216 R C -0.163 176.036 176.300 -0.169 0.000 1.023 216 R CA 0.052 55.767 56.100 -0.642 0.000 1.037 216 R CB 0.649 30.383 30.300 -0.945 0.000 0.951 216 R HN 0.783 nan 8.270 nan 0.000 0.418 217 Q N 4.836 124.616 119.800 -0.032 0.000 2.417 217 Q HA 0.150 4.497 4.340 0.013 0.000 0.241 217 Q C -1.969 174.021 176.000 -0.016 0.000 1.008 217 Q CA -1.748 54.059 55.803 0.006 0.000 0.901 217 Q CB 0.244 29.011 28.738 0.048 0.000 1.259 217 Q HN 0.413 nan 8.270 nan 0.000 0.489 218 P HA -0.287 nan 4.420 nan 0.000 0.217 218 P C 0.899 178.193 177.300 -0.011 0.000 0.937 218 P CA 2.385 65.479 63.100 -0.009 0.000 1.028 218 P CB -0.254 31.444 31.700 -0.003 0.000 0.735 219 G N -1.335 107.457 108.800 -0.014 0.000 3.371 219 G HA2 0.014 3.982 3.960 0.013 0.000 0.248 219 G HA3 0.014 3.982 3.960 0.013 0.000 0.248 219 G C 0.036 174.923 174.900 -0.022 0.000 1.161 219 G CA -0.158 44.933 45.100 -0.014 0.000 0.796 219 G HN 0.310 nan 8.290 nan 0.000 0.539 220 E N 1.681 121.869 120.200 -0.020 0.000 2.290 220 E HA 0.305 4.662 4.350 0.013 0.000 0.277 220 E C 0.557 177.199 176.600 0.071 0.000 1.035 220 E CA -0.389 56.008 56.400 -0.006 0.000 0.873 220 E CB 0.556 30.281 29.700 0.043 0.000 1.029 220 E HN 0.255 nan 8.360 nan 0.000 0.419 221 S N 3.774 119.542 115.700 0.113 0.000 2.603 221 S HA 0.049 4.526 4.470 0.013 0.000 0.268 221 S C 0.797 175.572 174.600 0.293 0.000 1.317 221 S CA -0.758 57.552 58.200 0.182 0.000 1.012 221 S CB 0.809 64.108 63.200 0.165 0.000 0.926 221 S HN 0.658 nan 8.310 nan 0.000 0.539 222 F N 1.657 121.715 119.950 0.180 0.000 2.126 222 F HA -0.128 4.407 4.527 0.012 0.000 0.299 222 F C 1.954 177.935 175.800 0.303 0.000 1.096 222 F CA 2.200 60.359 58.000 0.265 0.000 1.255 222 F CB -0.685 38.418 39.000 0.172 0.000 0.997 222 F HN 0.854 nan 8.300 nan 0.000 0.479 223 D N -1.093 119.415 120.400 0.181 0.000 2.104 223 D HA -0.276 4.372 4.640 0.013 0.000 0.194 223 D C 2.440 178.799 176.300 0.099 0.000 0.994 223 D CA 1.841 55.892 54.000 0.084 0.000 0.830 223 D CB -0.544 40.339 40.800 0.137 0.000 0.959 223 D HN 0.447 nan 8.370 nan 0.000 0.452 224 H N -1.119 118.001 119.070 0.084 0.000 2.357 224 H HA -0.178 4.386 4.556 0.013 0.000 0.301 224 H C 1.928 177.317 175.328 0.101 0.000 1.082 224 H CA 1.607 57.707 56.048 0.086 0.000 1.342 224 H CB -0.528 29.292 29.762 0.097 0.000 1.389 224 H HN 0.288 nan 8.280 nan 0.000 0.511 225 Y N 0.724 121.109 120.300 0.140 0.000 2.128 225 Y HA -0.271 4.286 4.550 0.012 0.000 0.284 225 Y C 2.462 178.329 175.900 -0.054 0.000 1.154 225 Y CA 1.964 60.106 58.100 0.070 0.000 1.149 225 Y CB -1.236 37.271 38.460 0.077 0.000 0.976 225 Y HN 0.164 nan 8.280 nan 0.000 0.505 226 F N 1.143 120.805 119.950 -0.480 0.000 2.134 226 F HA -0.176 4.358 4.527 0.012 0.000 0.299 226 F C 2.232 177.826 175.800 -0.343 0.000 1.097 226 F CA 2.112 59.769 58.000 -0.572 0.000 1.264 226 F CB -0.297 38.308 39.000 -0.658 0.000 1.001 226 F HN 0.050 nan 8.300 nan 0.000 0.479 227 E N 0.183 120.276 120.200 -0.178 0.000 2.072 227 E HA -0.222 4.136 4.350 0.013 0.000 0.191 227 E C 2.347 178.791 176.600 -0.259 0.000 0.985 227 E CA 1.028 57.300 56.400 -0.212 0.000 0.801 227 E CB -0.517 29.092 29.700 -0.152 0.000 0.750 227 E HN 0.446 nan 8.360 nan 0.000 0.452 228 R N 0.363 120.712 120.500 -0.252 0.000 2.073 228 R HA -0.129 4.219 4.340 0.013 0.000 0.234 228 R C 2.330 178.554 176.300 -0.126 0.000 1.134 228 R CA 0.916 56.921 56.100 -0.158 0.000 0.952 228 R CB -0.202 30.070 30.300 -0.046 0.000 0.850 228 R HN 0.038 nan 8.270 nan 0.000 0.433 229 L N 1.455 122.542 121.223 -0.226 0.000 2.042 229 L HA -0.160 4.187 4.340 0.013 0.000 0.210 229 L C 2.170 179.044 176.870 0.008 0.000 1.076 229 L CA 1.817 56.579 54.840 -0.131 0.000 0.749 229 L CB -0.406 41.470 42.059 -0.306 0.000 0.893 229 L HN 0.136 nan 8.230 nan 0.000 0.432 230 K N -0.745 119.488 120.400 -0.279 0.000 2.147 230 K HA -0.133 4.194 4.320 0.013 0.000 0.205 230 K C 1.979 178.531 176.600 -0.080 0.000 1.049 230 K CA 1.154 57.267 56.287 -0.292 0.000 0.936 230 K CB -0.159 32.088 32.500 -0.422 0.000 0.722 230 K HN 0.313 nan 8.250 nan 0.000 0.446 231 R N 0.666 121.139 120.500 -0.046 0.000 2.310 231 R HA 0.067 4.414 4.340 0.013 0.000 0.202 231 R C 0.754 177.096 176.300 0.070 0.000 0.933 231 R CA -0.124 55.977 56.100 0.001 0.000 1.054 231 R CB 0.310 30.591 30.300 -0.032 0.000 0.985 231 R HN -0.042 nan 8.270 nan 0.000 0.489 232 S N 1.968 117.746 115.700 0.131 0.000 2.549 232 S HA 0.070 4.547 4.470 0.013 0.000 0.286 232 S C -1.381 173.266 174.600 0.079 0.000 1.314 232 S CA -1.313 56.939 58.200 0.088 0.000 1.062 232 S CB 0.838 64.023 63.200 -0.025 0.000 0.865 232 S HN 0.084 nan 8.310 nan 0.000 0.498 233 P HA 0.045 nan 4.420 nan 0.000 0.249 233 P C 1.360 178.586 177.300 -0.123 0.000 1.229 233 P CA 0.087 63.214 63.100 0.045 0.000 0.788 233 P CB 0.071 31.839 31.700 0.113 0.000 1.072 234 V N -0.655 119.003 119.914 -0.427 0.000 2.490 234 V HA -0.161 3.966 4.120 0.013 0.000 0.250 234 V C 1.835 177.477 176.094 -0.754 0.000 1.061 234 V CA 1.662 63.334 62.300 -1.046 0.000 1.064 234 V CB -1.160 29.764 31.823 -1.498 0.000 0.670 234 V HN 0.041 nan 8.190 nan 0.000 0.461 235 W N 0.778 121.907 121.300 -0.285 0.000 2.363 235 W HA -0.130 4.537 4.660 0.012 0.000 0.296 235 W C 2.299 178.715 176.519 -0.172 0.000 1.212 235 W CA 1.546 58.764 57.345 -0.212 0.000 1.260 235 W CB -0.816 28.546 29.460 -0.164 0.000 1.131 235 W HN 0.444 nan 8.180 nan 0.000 0.530 236 T N -3.983 110.596 114.554 0.041 0.000 3.174 236 T HA 0.260 4.618 4.350 0.013 0.000 0.269 236 T C 0.356 175.021 174.700 -0.058 0.000 1.017 236 T CA -0.283 61.814 62.100 -0.005 0.000 0.899 236 T CB 0.023 68.895 68.868 0.008 0.000 1.077 236 T HN -0.098 nan 8.240 nan 0.000 0.552 237 S N 1.751 117.382 115.700 -0.115 0.000 2.580 237 S HA 0.335 4.812 4.470 0.013 0.000 0.274 237 S C 1.477 176.022 174.600 -0.092 0.000 1.329 237 S CA 0.003 58.152 58.200 -0.085 0.000 1.036 237 S CB 0.841 63.966 63.200 -0.124 0.000 0.919 237 S HN 0.581 nan 8.310 nan 0.000 0.515 238 T N 0.307 114.796 114.554 -0.109 0.000 3.086 238 T HA 0.150 4.507 4.350 0.013 0.000 0.250 238 T C 0.347 174.981 174.700 -0.110 0.000 1.074 238 T CA -0.002 61.938 62.100 -0.267 0.000 0.988 238 T CB -0.214 68.229 68.868 -0.708 0.000 0.988 238 T HN 0.547 nan 8.240 nan 0.000 0.530 239 D N 3.252 123.615 120.400 -0.061 0.000 2.713 239 D HA 0.232 4.880 4.640 0.013 0.000 0.229 239 D C 0.118 176.487 176.300 0.116 0.000 1.136 239 D CA -0.011 53.939 54.000 -0.083 0.000 1.010 239 D CB -0.421 40.160 40.800 -0.365 0.000 1.084 239 D HN 0.579 nan 8.370 nan 0.000 0.495 240 T N -3.232 111.408 114.554 0.142 0.000 2.864 240 T HA 0.616 4.974 4.350 0.013 0.000 0.299 240 T C 1.126 175.943 174.700 0.195 0.000 1.166 240 T CA -0.371 61.823 62.100 0.157 0.000 1.007 240 T CB 1.270 70.188 68.868 0.083 0.000 1.219 240 T HN -0.112 nan 8.240 nan 0.000 0.506 241 A N 1.026 123.969 122.820 0.205 0.000 1.898 241 A HA -0.002 4.326 4.320 0.013 0.000 0.216 241 A C 2.336 179.926 177.584 0.010 0.000 1.181 241 A CA 1.473 53.608 52.037 0.164 0.000 0.620 241 A CB -0.849 18.335 19.000 0.307 0.000 0.819 241 A HN 0.837 nan 8.150 nan 0.000 0.442 242 R N -1.285 119.206 120.500 -0.015 0.000 2.103 242 R HA -0.226 4.121 4.340 0.013 0.000 0.242 242 R C 1.925 178.212 176.300 -0.021 0.000 1.142 242 R CA 2.363 58.406 56.100 -0.096 0.000 0.960 242 R CB -0.798 29.484 30.300 -0.031 0.000 0.858 242 R HN 0.621 nan 8.270 nan 0.000 0.439 243 Y N 1.623 121.907 120.300 -0.026 0.000 2.184 243 Y HA -0.138 4.420 4.550 0.013 0.000 0.290 243 Y C 1.734 177.645 175.900 0.019 0.000 1.129 243 Y CA 1.956 60.055 58.100 -0.002 0.000 1.144 243 Y CB -0.300 38.174 38.460 0.022 0.000 0.995 243 Y HN 0.096 nan 8.280 nan 0.000 0.513 244 D N 0.017 120.415 120.400 -0.003 0.000 2.218 244 D HA -0.128 4.519 4.640 0.013 0.000 0.204 244 D C 2.005 178.243 176.300 -0.102 0.000 0.976 244 D CA 1.231 55.208 54.000 -0.038 0.000 0.853 244 D CB -0.191 40.678 40.800 0.116 0.000 0.939 244 D HN 0.407 nan 8.370 nan 0.000 0.481 245 L N 0.376 121.528 121.223 -0.118 0.000 2.341 245 L HA 0.037 4.385 4.340 0.013 0.000 0.214 245 L C 1.321 178.111 176.870 -0.133 0.000 1.115 245 L CA -0.034 54.730 54.840 -0.128 0.000 0.820 245 L CB -0.213 41.729 42.059 -0.195 0.000 0.944 245 L HN -0.045 nan 8.230 nan 0.000 0.452 246 S N -0.445 115.145 115.700 -0.183 0.000 2.606 246 S HA 0.089 4.566 4.470 0.013 0.000 0.257 246 S C 1.473 175.988 174.600 -0.143 0.000 1.327 246 S CA -0.683 57.419 58.200 -0.165 0.000 0.984 246 S CB 0.905 63.988 63.200 -0.196 0.000 0.941 246 S HN -0.018 nan 8.310 nan 0.000 0.576 247 I N 1.918 122.424 120.570 -0.106 0.000 2.142 247 I HA -0.039 4.138 4.170 0.013 0.000 0.240 247 I C -0.279 175.782 176.117 -0.094 0.000 1.078 247 I CA 0.808 62.056 61.300 -0.086 0.000 1.343 247 I CB -2.892 35.033 38.000 -0.124 0.000 1.046 247 I HN 0.606 nan 8.210 nan 0.000 0.405 248 P HA -0.064 nan 4.420 nan 0.000 0.217 248 P C 1.701 178.893 177.300 -0.180 0.000 1.151 248 P CA 1.614 64.659 63.100 -0.092 0.000 0.828 248 P CB -0.159 31.518 31.700 -0.038 0.000 0.788 249 G N 0.594 109.115 108.800 -0.464 0.000 2.408 249 G HA2 -0.161 3.807 3.960 0.013 0.000 0.217 249 G HA3 -0.161 3.807 3.960 0.013 0.000 0.217 249 G C 1.807 176.559 174.900 -0.246 0.000 1.150 249 G CA 0.895 45.549 45.100 -0.742 0.000 0.776 249 G HN 0.352 nan 8.290 nan 0.000 0.542 250 A N 0.517 123.244 122.820 -0.156 0.000 1.969 250 A HA 0.040 4.367 4.320 0.013 0.000 0.218 250 A C 2.109 179.697 177.584 0.005 0.000 1.169 250 A CA 1.890 53.902 52.037 -0.043 0.000 0.635 250 A CB -0.334 18.658 19.000 -0.014 0.000 0.810 250 A HN 0.465 nan 8.150 nan 0.000 0.445 251 E N -0.020 120.184 120.200 0.007 0.000 2.072 251 E HA -0.171 4.187 4.350 0.013 0.000 0.190 251 E C 1.909 178.558 176.600 0.082 0.000 0.982 251 E CA 1.126 57.550 56.400 0.041 0.000 0.803 251 E CB -0.094 29.628 29.700 0.037 0.000 0.755 251 E HN 0.577 nan 8.360 nan 0.000 0.453 252 K N 0.481 120.944 120.400 0.105 0.000 2.103 252 K HA -0.160 4.167 4.320 0.013 0.000 0.207 252 K C 2.305 179.086 176.600 0.301 0.000 1.048 252 K CA 1.099 57.510 56.287 0.205 0.000 0.930 252 K CB -0.165 32.484 32.500 0.247 0.000 0.716 252 K HN 0.224 nan 8.250 nan 0.000 0.444 253 L N 1.219 122.566 121.223 0.207 0.000 2.056 253 L HA -0.175 4.173 4.340 0.013 0.000 0.207 253 L C 1.518 178.337 176.870 -0.085 0.000 1.078 253 L CA 1.366 56.273 54.840 0.113 0.000 0.749 253 L CB -0.181 41.917 42.059 0.065 0.000 0.901 253 L HN 0.171 nan 8.230 nan 0.000 0.433 254 N N 0.013 118.710 118.700 -0.006 0.000 2.309 254 N HA -0.191 4.557 4.740 0.013 0.000 0.182 254 N C 1.707 177.230 175.510 0.021 0.000 1.018 254 N CA 1.047 54.080 53.050 -0.028 0.000 0.876 254 N CB -0.191 38.292 38.487 -0.007 0.000 0.972 254 N HN 0.549 nan 8.380 nan 0.000 0.434 255 Q N -0.751 119.119 119.800 0.116 0.000 2.226 255 Q HA -0.101 4.247 4.340 0.013 0.000 0.204 255 Q C 1.471 177.626 176.000 0.258 0.000 0.975 255 Q CA 1.042 56.951 55.803 0.177 0.000 0.866 255 Q CB -0.072 28.794 28.738 0.212 0.000 0.915 255 Q HN 0.704 nan 8.270 nan 0.000 0.440 256 W N -1.492 119.863 121.300 0.092 0.000 2.865 256 W HA 0.337 5.005 4.660 0.013 0.000 0.300 256 W C -0.215 176.370 176.519 0.111 0.000 1.096 256 W CA -0.129 57.276 57.345 0.101 0.000 1.524 256 W CB 0.323 29.855 29.460 0.121 0.000 0.991 256 W HN -0.304 nan 8.180 nan 0.000 0.571 257 V N 4.494 124.119 119.914 -0.481 0.000 2.322 257 V HA 0.192 4.320 4.120 0.013 0.000 0.258 257 V C -0.137 175.864 176.094 -0.155 0.000 1.074 257 V CA 0.261 62.275 62.300 -0.477 0.000 0.909 257 V CB 0.131 31.566 31.823 -0.648 0.000 1.090 257 V HN 0.032 nan 8.190 nan 0.000 0.486 258 Q N 2.530 122.298 119.800 -0.053 0.000 2.297 258 Q HA 0.762 5.109 4.340 0.013 0.000 0.268 258 Q C 0.027 176.009 176.000 -0.030 0.000 1.045 258 Q CA -0.867 54.927 55.803 -0.015 0.000 0.861 258 Q CB 2.179 30.930 28.738 0.021 0.000 1.344 258 Q HN 0.756 nan 8.270 nan 0.000 0.452 259 A N 1.406 124.161 122.820 -0.108 0.000 2.491 259 A HA 0.197 4.524 4.320 0.013 0.000 0.261 259 A C 0.108 177.670 177.584 -0.037 0.000 1.101 259 A CA 0.043 51.888 52.037 -0.319 0.000 0.772 259 A CB 0.208 18.868 19.000 -0.567 0.000 1.043 259 A HN 0.512 nan 8.150 nan 0.000 0.501 260 S N 3.789 119.589 115.700 0.166 0.000 2.548 260 S HA 0.379 4.856 4.470 0.013 0.000 0.277 260 S C -1.024 173.632 174.600 0.092 0.000 1.315 260 S CA -1.171 57.105 58.200 0.127 0.000 1.050 260 S CB 0.655 63.930 63.200 0.125 0.000 0.918 260 S HN 0.592 nan 8.310 nan 0.000 0.497 261 P HA -0.003 nan 4.420 nan 0.000 0.230 261 P C 0.215 177.454 177.300 -0.101 0.000 1.158 261 P CA 0.684 63.762 63.100 -0.038 0.000 0.769 261 P CB 0.045 31.724 31.700 -0.037 0.000 0.807 262 N N -0.557 118.088 118.700 -0.091 0.000 2.280 262 N HA 0.051 4.799 4.740 0.013 0.000 0.192 262 N C 0.126 175.518 175.510 -0.198 0.000 1.109 262 N CA 0.558 53.518 53.050 -0.150 0.000 0.855 262 N CB 0.365 38.777 38.487 -0.124 0.000 0.974 262 N HN 0.121 nan 8.380 nan 0.000 0.482 263 T N 0.327 114.756 114.554 -0.208 0.000 2.876 263 T HA 0.375 4.732 4.350 0.013 0.000 0.289 263 T C -0.624 173.805 174.700 -0.451 0.000 1.014 263 T CA -0.441 61.460 62.100 -0.332 0.000 0.986 263 T CB 1.370 69.989 68.868 -0.414 0.000 1.021 263 T HN -0.076 nan 8.240 nan 0.000 0.458 264 Y N 1.470 121.563 120.300 -0.346 0.000 2.299 264 Y HA 0.448 5.006 4.550 0.013 0.000 0.326 264 Y C -0.347 175.225 175.900 -0.548 0.000 1.164 264 Y CA -0.357 57.579 58.100 -0.274 0.000 1.234 264 Y CB 0.703 39.082 38.460 -0.136 0.000 1.219 264 Y HN 0.557 nan 8.280 nan 0.000 0.497 265 Y N 3.028 123.213 120.300 -0.191 0.000 2.361 265 Y HA 0.543 5.100 4.550 0.012 0.000 0.337 265 Y C -1.139 174.625 175.900 -0.228 0.000 0.965 265 Y CA -0.942 56.870 58.100 -0.479 0.000 1.091 265 Y CB 1.218 38.843 38.460 -1.393 0.000 1.182 265 Y HN 0.348 nan 8.280 nan 0.000 0.450 266 L N 3.195 124.464 121.223 0.076 0.000 2.365 266 L HA 0.743 5.090 4.340 0.013 0.000 0.273 266 L C -0.373 176.679 176.870 0.303 0.000 1.000 266 L CA -0.439 54.471 54.840 0.118 0.000 0.819 266 L CB 2.259 44.340 42.059 0.037 0.000 1.284 266 L HN 0.648 nan 8.230 nan 0.000 0.418 267 S N 1.258 117.071 115.700 0.189 0.000 2.536 267 S HA 0.830 5.307 4.470 0.013 0.000 0.287 267 S C -1.076 173.504 174.600 -0.033 0.000 1.101 267 S CA -0.623 57.748 58.200 0.285 0.000 0.950 267 S CB 1.196 64.617 63.200 0.367 0.000 1.056 267 S HN 0.212 nan 8.310 nan 0.000 0.481 268 F N 1.242 121.330 119.950 0.231 0.000 2.507 268 F HA 0.625 5.159 4.527 0.012 0.000 0.325 268 F C 0.552 176.458 175.800 0.177 0.000 1.116 268 F CA -0.395 57.730 58.000 0.209 0.000 0.930 268 F CB 2.502 41.619 39.000 0.196 0.000 1.146 268 F HN 0.634 nan 8.300 nan 0.000 0.447 269 S N 0.743 116.644 115.700 0.335 0.000 2.638 269 S HA 0.812 5.289 4.470 0.013 0.000 0.298 269 S C -0.333 174.405 174.600 0.231 0.000 1.111 269 S CA -0.775 57.554 58.200 0.216 0.000 1.027 269 S CB 1.817 65.094 63.200 0.129 0.000 1.064 269 S HN 0.662 nan 8.310 nan 0.000 0.525 270 T N -0.412 114.224 114.554 0.138 0.000 2.903 270 T HA 0.813 5.170 4.350 0.013 0.000 0.299 270 T C -1.472 173.269 174.700 0.068 0.000 1.093 270 T CA -0.984 61.180 62.100 0.107 0.000 1.002 270 T CB 1.796 70.702 68.868 0.064 0.000 1.127 270 T HN 0.631 nan 8.240 nan 0.000 0.488 271 E N 0.283 120.519 120.200 0.062 0.000 2.363 271 E HA 0.676 5.033 4.350 0.013 0.000 0.281 271 E C -0.844 175.793 176.600 0.063 0.000 0.953 271 E CA -1.001 55.429 56.400 0.050 0.000 0.778 271 E CB 1.749 31.476 29.700 0.045 0.000 1.220 271 E HN 0.557 nan 8.360 nan 0.000 0.431 272 R N 0.890 121.435 120.500 0.075 0.000 2.583 272 R HA 0.358 4.706 4.340 0.013 0.000 0.329 272 R C -1.174 175.200 176.300 0.123 0.000 1.166 272 R CA 0.467 56.620 56.100 0.089 0.000 1.264 272 R CB 0.402 30.745 30.300 0.072 0.000 1.324 272 R HN 0.870 nan 8.270 nan 0.000 0.684 273 T N -2.598 112.051 114.554 0.157 0.000 2.804 273 T HA 0.614 4.972 4.350 0.013 0.000 0.290 273 T C -0.875 173.990 174.700 0.275 0.000 1.099 273 T CA -0.845 61.374 62.100 0.198 0.000 1.011 273 T CB 1.580 70.573 68.868 0.208 0.000 1.291 273 T HN 0.369 nan 8.240 nan 0.000 0.523 274 H N -1.280 117.907 119.070 0.195 0.000 2.865 274 H HA 0.694 5.260 4.556 0.016 0.000 0.362 274 H C -0.696 174.569 175.328 -0.104 0.000 1.114 274 H CA -1.029 55.062 56.048 0.073 0.000 1.208 274 H CB 1.309 31.108 29.762 0.062 0.000 1.727 274 H HN 0.822 nan 8.280 nan 0.000 0.534 275 R N 2.248 122.558 120.500 -0.317 0.000 2.340 275 R HA 0.423 4.771 4.340 0.013 0.000 0.300 275 R C -0.043 176.182 176.300 -0.125 0.000 1.069 275 R CA -0.344 55.370 56.100 -0.644 0.000 0.984 275 R CB 0.488 30.315 30.300 -0.788 0.000 1.003 275 R HN 0.969 nan 8.270 nan 0.000 0.459 276 G N 2.477 111.258 108.800 -0.032 0.000 2.358 276 G HA2 0.291 4.258 3.960 0.013 0.000 0.273 276 G HA3 0.291 4.258 3.960 0.013 0.000 0.273 276 G C 0.857 175.776 174.900 0.033 0.000 1.215 276 G CA -0.021 45.169 45.100 0.150 0.000 0.910 276 G HN 0.871 nan 8.290 nan 0.000 0.467 277 A N 3.034 125.870 122.820 0.026 0.000 1.978 277 A HA -0.066 4.261 4.320 0.013 0.000 0.220 277 A C 2.248 179.838 177.584 0.010 0.000 1.170 277 A CA 1.130 53.170 52.037 0.006 0.000 0.636 277 A CB -0.193 18.809 19.000 0.003 0.000 0.810 277 A HN 0.615 nan 8.150 nan 0.000 0.448 278 L N -0.972 120.265 121.223 0.023 0.000 2.084 278 L HA -0.080 4.268 4.340 0.013 0.000 0.202 278 L C 3.000 179.883 176.870 0.022 0.000 1.074 278 L CA 1.780 56.633 54.840 0.021 0.000 0.757 278 L CB -0.288 41.785 42.059 0.024 0.000 0.918 278 L HN 0.618 nan 8.230 nan 0.000 0.444 279 T N -4.591 109.986 114.554 0.037 0.000 3.035 279 T HA 0.171 4.529 4.350 0.013 0.000 0.259 279 T C 1.509 176.210 174.700 0.003 0.000 1.078 279 T CA 0.661 62.774 62.100 0.022 0.000 1.132 279 T CB 0.546 69.435 68.868 0.035 0.000 0.900 279 T HN 0.457 nan 8.240 nan 0.000 0.480 280 G N 1.631 110.427 108.800 -0.008 0.000 2.217 280 G HA2 -0.247 3.720 3.960 0.013 0.000 0.246 280 G HA3 -0.247 3.720 3.960 0.013 0.000 0.246 280 G C 0.037 174.913 174.900 -0.039 0.000 0.990 280 G CA -0.094 44.992 45.100 -0.023 0.000 0.627 280 G HN 0.634 nan 8.290 nan 0.000 0.522 281 N N 0.132 118.790 118.700 -0.069 0.000 2.381 281 N HA 0.426 5.173 4.740 0.013 0.000 0.241 281 N C -0.284 175.042 175.510 -0.306 0.000 1.279 281 N CA 0.376 53.337 53.050 -0.149 0.000 0.896 281 N CB 0.160 38.463 38.487 -0.306 0.000 1.118 281 N HN 0.371 nan 8.380 nan 0.000 0.438 282 Y N 0.237 120.283 120.300 -0.424 0.000 2.387 282 Y HA 0.371 4.928 4.550 0.012 0.000 0.336 282 Y C -0.461 175.065 175.900 -0.625 0.000 1.067 282 Y CA -0.676 57.195 58.100 -0.380 0.000 1.114 282 Y CB 1.068 39.417 38.460 -0.185 0.000 1.208 282 Y HN 0.376 nan 8.280 nan 0.000 0.458 283 Y N 3.019 123.147 120.300 -0.287 0.000 2.485 283 Y HA 0.401 4.959 4.550 0.013 0.000 0.345 283 Y C -2.368 173.403 175.900 -0.215 0.000 0.998 283 Y CA -3.093 54.829 58.100 -0.296 0.000 1.059 283 Y CB 1.415 39.617 38.460 -0.430 0.000 1.234 283 Y HN 0.361 nan 8.280 nan 0.000 0.461 284 P HA 0.046 nan 4.420 nan 0.000 0.271 284 P C -0.773 176.651 177.300 0.207 0.000 1.216 284 P CA -0.028 63.148 63.100 0.127 0.000 0.771 284 P CB 1.135 32.896 31.700 0.103 0.000 0.864 285 E N 1.106 121.434 120.200 0.214 0.000 2.369 285 E HA 0.208 4.566 4.350 0.013 0.000 0.255 285 E C -0.030 176.656 176.600 0.144 0.000 1.172 285 E CA -0.897 55.639 56.400 0.227 0.000 0.932 285 E CB 0.295 30.100 29.700 0.176 0.000 1.040 285 E HN 0.327 nan 8.360 nan 0.000 0.454 286 L N 0.830 122.119 121.223 0.109 0.000 2.410 286 L HA 0.275 4.622 4.340 0.013 0.000 0.273 286 L C 0.819 177.734 176.870 0.075 0.000 1.144 286 L CA 1.601 56.488 54.840 0.079 0.000 0.863 286 L CB 0.141 42.233 42.059 0.054 0.000 1.140 286 L HN 0.767 nan 8.230 nan 0.000 0.463 287 G N 3.758 112.602 108.800 0.074 0.000 2.909 287 G HA2 -0.228 3.740 3.960 0.013 0.000 0.198 287 G HA3 -0.228 3.740 3.960 0.013 0.000 0.198 287 G C 0.437 175.383 174.900 0.077 0.000 1.124 287 G CA -0.002 45.142 45.100 0.072 0.000 0.796 287 G HN 0.751 nan 8.290 nan 0.000 0.489 288 M N 2.828 122.477 119.600 0.082 0.000 2.219 288 M HA 0.197 4.684 4.480 0.013 0.000 0.340 288 M C 0.961 177.316 176.300 0.092 0.000 1.135 288 M CA 0.658 56.010 55.300 0.086 0.000 0.976 288 M CB 0.074 32.727 32.600 0.088 0.000 1.713 288 M HN 0.657 nan 8.290 nan 0.000 0.457 289 N N 4.397 123.161 118.700 0.107 0.000 2.412 289 N HA 0.140 4.888 4.740 0.013 0.000 0.254 289 N C 0.647 176.236 175.510 0.131 0.000 1.232 289 N CA 0.365 53.490 53.050 0.125 0.000 0.880 289 N CB 0.676 39.257 38.487 0.156 0.000 1.076 289 N HN 0.715 nan 8.380 nan 0.000 0.458 290 A N 2.843 125.738 122.820 0.124 0.000 1.903 290 A HA -0.251 4.076 4.320 0.013 0.000 0.219 290 A C 1.827 179.487 177.584 0.126 0.000 1.191 290 A CA 1.651 53.754 52.037 0.111 0.000 0.638 290 A CB -1.248 17.815 19.000 0.104 0.000 0.823 290 A HN 0.820 nan 8.150 nan 0.000 0.451 291 F N 1.320 121.302 119.950 0.053 0.000 2.065 291 F HA -0.215 4.319 4.527 0.011 0.000 0.298 291 F C 2.632 178.469 175.800 0.062 0.000 1.112 291 F CA 2.140 60.174 58.000 0.057 0.000 1.212 291 F CB -0.616 38.422 39.000 0.063 0.000 0.975 291 F HN 0.206 nan 8.300 nan 0.000 0.476 292 S N 0.490 116.211 115.700 0.034 0.000 2.356 292 S HA -0.182 4.295 4.470 0.013 0.000 0.223 292 S C 2.319 176.869 174.600 -0.082 0.000 1.032 292 S CA 1.157 59.323 58.200 -0.056 0.000 1.005 292 S CB -1.030 62.234 63.200 0.107 0.000 0.867 292 S HN 0.575 nan 8.310 nan 0.000 0.449 293 A N 0.822 123.638 122.820 -0.007 0.000 1.908 293 A HA -0.085 4.243 4.320 0.013 0.000 0.218 293 A C 2.299 179.873 177.584 -0.016 0.000 1.181 293 A CA 1.817 53.862 52.037 0.012 0.000 0.627 293 A CB -0.705 18.324 19.000 0.048 0.000 0.818 293 A HN 0.377 nan 8.150 nan 0.000 0.445 294 V N -1.290 118.589 119.914 -0.058 0.000 2.500 294 V HA -0.083 4.044 4.120 0.013 0.000 0.243 294 V C 2.389 178.412 176.094 -0.118 0.000 1.039 294 V CA 1.569 63.832 62.300 -0.061 0.000 1.053 294 V CB -0.079 31.720 31.823 -0.040 0.000 0.695 294 V HN 0.331 nan 8.190 nan 0.000 0.463 295 V N -1.269 118.485 119.914 -0.266 0.000 2.599 295 V HA -0.099 4.029 4.120 0.013 0.000 0.245 295 V C 2.140 178.082 176.094 -0.253 0.000 1.046 295 V CA 1.739 63.847 62.300 -0.320 0.000 1.065 295 V CB 0.031 31.477 31.823 -0.628 0.000 0.703 295 V HN 0.608 nan 8.190 nan 0.000 0.464 296 C N -0.175 118.969 119.300 -0.260 0.000 2.406 296 C HA 0.411 4.878 4.460 0.013 0.000 0.343 296 C C 3.028 178.012 174.990 -0.010 0.000 1.397 296 C CA 0.123 59.068 59.018 -0.121 0.000 2.069 296 C CB -0.660 27.009 27.740 -0.118 0.000 2.374 296 C HN 0.510 nan 8.230 nan 0.000 0.545 297 A N 2.544 125.352 122.820 -0.019 0.000 1.903 297 A HA -0.171 4.156 4.320 0.013 0.000 0.219 297 A C 0.025 177.616 177.584 0.012 0.000 1.191 297 A CA 2.414 54.457 52.037 0.010 0.000 0.638 297 A CB -1.983 17.027 19.000 0.017 0.000 0.823 297 A HN 0.462 nan 8.150 nan 0.000 0.451 298 P HA -0.182 nan 4.420 nan 0.000 0.215 298 P C 1.488 178.793 177.300 0.009 0.000 1.157 298 P CA 1.355 64.454 63.100 -0.001 0.000 0.874 298 P CB -0.154 31.563 31.700 0.029 0.000 0.790 299 F N -0.296 119.612 119.950 -0.071 0.000 2.146 299 F HA -0.102 4.432 4.527 0.012 0.000 0.298 299 F C 2.014 177.807 175.800 -0.011 0.000 1.096 299 F CA 1.279 59.242 58.000 -0.062 0.000 1.275 299 F CB -0.860 38.078 39.000 -0.105 0.000 1.008 299 F HN -0.271 nan 8.300 nan 0.000 0.480 300 L N -0.186 121.169 121.223 0.221 0.000 2.042 300 L HA -0.167 4.181 4.340 0.013 0.000 0.210 300 L C 2.535 179.421 176.870 0.026 0.000 1.076 300 L CA 1.492 56.423 54.840 0.153 0.000 0.749 300 L CB -1.331 40.794 42.059 0.109 0.000 0.893 300 L HN 0.321 nan 8.230 nan 0.000 0.432 301 G N -1.802 106.978 108.800 -0.033 0.000 2.920 301 G HA2 -0.057 3.911 3.960 0.013 0.000 0.208 301 G HA3 -0.057 3.911 3.960 0.013 0.000 0.208 301 G C 1.354 176.187 174.900 -0.112 0.000 1.159 301 G CA 0.765 45.827 45.100 -0.064 0.000 0.784 301 G HN 0.493 nan 8.290 nan 0.000 0.535 302 S N -1.821 113.780 115.700 -0.164 0.000 2.628 302 S HA 0.232 4.710 4.470 0.013 0.000 0.246 302 S C 0.322 174.774 174.600 -0.248 0.000 1.062 302 S CA -0.570 57.511 58.200 -0.198 0.000 1.028 302 S CB -0.088 62.984 63.200 -0.212 0.000 0.985 302 S HN 0.146 nan 8.310 nan 0.000 0.551 303 Y N 4.007 124.005 120.300 -0.503 0.000 2.465 303 Y HA 0.543 5.100 4.550 0.012 0.000 0.331 303 Y C 0.229 175.952 175.900 -0.295 0.000 1.102 303 Y CA -0.369 57.373 58.100 -0.597 0.000 1.358 303 Y CB 0.360 38.181 38.460 -1.064 0.000 1.213 303 Y HN 0.179 nan 8.280 nan 0.000 0.525 304 R N 4.131 124.047 120.500 -0.975 0.000 2.795 304 R HA 0.381 4.729 4.340 0.013 0.000 0.275 304 R C -1.254 174.523 176.300 -0.872 0.000 0.981 304 R CA -1.151 54.512 56.100 -0.728 0.000 0.917 304 R CB 1.597 31.681 30.300 -0.361 0.000 1.202 304 R HN 0.604 nan 8.270 nan 0.000 0.469 305 N N 1.423 119.788 118.700 -0.558 0.000 2.785 305 N HA 0.007 4.754 4.740 0.013 0.000 0.224 305 N C -0.255 175.119 175.510 -0.227 0.000 1.448 305 N CA 0.045 52.881 53.050 -0.357 0.000 0.748 305 N CB 1.039 39.353 38.487 -0.288 0.000 1.385 305 N HN 0.629 nan 8.380 nan 0.000 0.538 306 E N 1.324 121.420 120.200 -0.173 0.000 2.114 306 E HA -0.096 4.261 4.350 0.013 0.000 0.199 306 E C 1.742 178.293 176.600 -0.083 0.000 1.008 306 E CA 1.936 58.270 56.400 -0.110 0.000 0.810 306 E CB 0.101 29.754 29.700 -0.079 0.000 0.739 306 E HN 0.632 nan 8.360 nan 0.000 0.456 307 A N -0.085 122.690 122.820 -0.074 0.000 1.940 307 A HA -0.146 4.182 4.320 0.013 0.000 0.219 307 A C 2.020 179.571 177.584 -0.053 0.000 1.176 307 A CA 1.307 53.314 52.037 -0.050 0.000 0.631 307 A CB -0.467 18.511 19.000 -0.037 0.000 0.814 307 A HN 0.302 nan 8.150 nan 0.000 0.446 308 L N -1.633 119.542 121.223 -0.080 0.000 2.591 308 L HA 0.226 4.573 4.340 0.013 0.000 0.228 308 L C 1.638 178.441 176.870 -0.112 0.000 1.133 308 L CA 0.509 55.296 54.840 -0.088 0.000 0.880 308 L CB -0.113 41.886 42.059 -0.100 0.000 1.033 308 L HN 0.600 nan 8.230 nan 0.000 0.450 309 G N 0.374 109.110 108.800 -0.106 0.000 2.175 309 G HA2 -0.223 3.744 3.960 0.013 0.000 0.244 309 G HA3 -0.223 3.744 3.960 0.013 0.000 0.244 309 G C 0.230 175.043 174.900 -0.146 0.000 0.982 309 G CA -0.493 44.565 45.100 -0.072 0.000 0.641 309 G HN 0.134 nan 8.290 nan 0.000 0.527 310 I N 3.391 123.761 120.570 -0.333 0.000 2.278 310 I HA 0.267 4.444 4.170 0.013 0.000 0.300 310 I C 0.622 176.598 176.117 -0.236 0.000 1.174 310 I CA -0.728 60.224 61.300 -0.580 0.000 1.347 310 I CB -0.689 36.913 38.000 -0.664 0.000 1.473 310 I HN 0.411 nan 8.210 nan 0.000 0.595 311 D N 3.593 124.002 120.400 0.015 0.000 2.567 311 D HA 0.104 4.751 4.640 0.013 0.000 0.275 311 D C 0.475 176.837 176.300 0.105 0.000 1.195 311 D CA -0.460 53.567 54.000 0.045 0.000 1.087 311 D CB 0.619 41.461 40.800 0.070 0.000 1.165 311 D HN 0.120 nan 8.370 nan 0.000 0.609 312 D N -1.173 119.269 120.400 0.070 0.000 2.265 312 D HA -0.088 4.559 4.640 0.013 0.000 0.208 312 D C 1.799 178.147 176.300 0.080 0.000 0.977 312 D CA 0.906 54.954 54.000 0.080 0.000 0.871 312 D CB 0.024 40.871 40.800 0.080 0.000 0.925 312 D HN 0.269 nan 8.370 nan 0.000 0.485 313 R N -1.075 119.479 120.500 0.090 0.000 2.316 313 R HA -0.050 4.297 4.340 0.013 0.000 0.202 313 R C 0.953 177.188 176.300 -0.108 0.000 1.029 313 R CA 0.482 56.577 56.100 -0.008 0.000 1.018 313 R CB -0.060 30.233 30.300 -0.012 0.000 0.888 313 R HN 0.334 nan 8.270 nan 0.000 0.471 314 W N -0.060 121.168 121.300 -0.119 0.000 3.211 314 W HA 0.209 4.876 4.660 0.013 0.000 0.292 314 W C 1.341 177.750 176.519 -0.183 0.000 1.268 314 W CA -0.093 57.179 57.345 -0.122 0.000 1.702 314 W CB 0.209 29.628 29.460 -0.068 0.000 1.092 314 W HN -0.038 nan 8.180 nan 0.000 0.643 315 L N -0.197 120.973 121.223 -0.088 0.000 2.156 315 L HA -0.027 4.320 4.340 0.013 0.000 0.208 315 L C 1.315 177.817 176.870 -0.612 0.000 1.095 315 L CA 0.845 55.547 54.840 -0.231 0.000 0.770 315 L CB -0.709 41.316 42.059 -0.057 0.000 0.914 315 L HN -0.110 nan 8.230 nan 0.000 0.439 316 E N 1.816 121.390 120.200 -1.043 0.000 2.384 316 E HA 0.054 4.411 4.350 0.013 0.000 0.266 316 E C -0.531 175.863 176.600 -0.345 0.000 1.012 316 E CA 0.028 55.874 56.400 -0.924 0.000 0.901 316 E CB 0.483 29.773 29.700 -0.684 0.000 0.967 316 E HN 0.447 nan 8.360 nan 0.000 0.435 317 N N 1.260 119.859 118.700 -0.168 0.000 3.020 317 N HA 0.145 4.893 4.740 0.013 0.000 0.248 317 N C -1.241 174.265 175.510 -0.006 0.000 1.480 317 N CA -0.610 52.397 53.050 -0.071 0.000 0.874 317 N CB 0.884 39.346 38.487 -0.043 0.000 1.433 317 N HN 0.320 nan 8.380 nan 0.000 0.530 318 D N -1.995 118.414 120.400 0.014 0.000 2.462 318 D HA 0.271 4.919 4.640 0.013 0.000 0.221 318 D C 1.022 177.363 176.300 0.069 0.000 1.173 318 D CA 0.223 54.257 54.000 0.058 0.000 0.831 318 D CB -0.261 40.601 40.800 0.103 0.000 1.001 318 D HN 1.065 nan 8.370 nan 0.000 0.499 319 G N 0.251 109.071 108.800 0.033 0.000 2.254 319 G HA2 -0.247 3.721 3.960 0.013 0.000 0.225 319 G HA3 -0.247 3.721 3.960 0.013 0.000 0.225 319 G C 0.701 175.599 174.900 -0.003 0.000 1.003 319 G CA 0.330 45.453 45.100 0.038 0.000 0.622 319 G HN 0.319 nan 8.290 nan 0.000 0.507 320 I N -0.468 120.038 120.570 -0.106 0.000 4.578 320 I HA 0.333 4.510 4.170 0.013 0.000 0.312 320 I C 0.598 176.569 176.117 -0.244 0.000 1.224 320 I CA 0.593 61.753 61.300 -0.233 0.000 1.318 320 I CB 0.605 38.242 38.000 -0.605 0.000 1.388 320 I HN 0.044 nan 8.210 nan 0.000 0.461 321 V N 2.159 121.921 119.914 -0.254 0.000 2.735 321 V HA 0.350 4.477 4.120 0.013 0.000 0.310 321 V C -0.676 175.390 176.094 -0.047 0.000 1.061 321 V CA -0.880 61.347 62.300 -0.121 0.000 0.913 321 V CB 2.087 33.838 31.823 -0.121 0.000 1.005 321 V HN 0.244 nan 8.190 nan 0.000 0.428 322 N N 1.926 120.624 118.700 -0.003 0.000 2.475 322 N HA 0.176 4.924 4.740 0.013 0.000 0.267 322 N C 1.145 176.545 175.510 -0.184 0.000 1.169 322 N CA 0.041 53.056 53.050 -0.058 0.000 0.947 322 N CB 0.840 39.367 38.487 0.067 0.000 1.061 322 N HN 0.712 nan 8.380 nan 0.000 0.466 323 T N 0.460 114.904 114.554 -0.183 0.000 2.699 323 T HA -0.180 4.178 4.350 0.013 0.000 0.268 323 T C 1.822 176.374 174.700 -0.247 0.000 1.036 323 T CA 0.883 62.885 62.100 -0.164 0.000 1.147 323 T CB -0.151 68.638 68.868 -0.132 0.000 0.862 323 T HN 0.377 nan 8.240 nan 0.000 0.446 324 V N 1.205 120.873 119.914 -0.410 0.000 2.688 324 V HA -0.124 4.004 4.120 0.013 0.000 0.256 324 V C 2.454 178.229 176.094 -0.532 0.000 1.084 324 V CA 2.002 64.003 62.300 -0.498 0.000 1.103 324 V CB -0.464 30.923 31.823 -0.726 0.000 0.688 324 V HN 0.534 nan 8.190 nan 0.000 0.480 325 S N -1.194 114.161 115.700 -0.576 0.000 2.527 325 S HA 0.027 4.504 4.470 0.013 0.000 0.222 325 S C 1.677 176.181 174.600 -0.159 0.000 0.985 325 S CA 0.862 58.829 58.200 -0.389 0.000 0.921 325 S CB -0.203 62.811 63.200 -0.309 0.000 0.772 325 S HN 0.674 nan 8.310 nan 0.000 0.529 326 M N 1.811 121.336 119.600 -0.124 0.000 2.435 326 M HA 0.068 4.555 4.480 0.013 0.000 0.265 326 M C 1.660 178.003 176.300 0.071 0.000 1.104 326 M CA 0.622 55.920 55.300 -0.002 0.000 1.140 326 M CB -0.429 32.180 32.600 0.014 0.000 1.372 326 M HN 0.338 nan 8.290 nan 0.000 0.456 327 N N 1.227 119.909 118.700 -0.029 0.000 2.453 327 N HA 0.053 4.800 4.740 0.013 0.000 0.183 327 N C 0.574 175.964 175.510 -0.200 0.000 1.041 327 N CA 1.240 54.266 53.050 -0.039 0.000 0.900 327 N CB -0.124 38.335 38.487 -0.047 0.000 0.961 327 N HN 0.339 nan 8.380 nan 0.000 0.443 328 G N -1.356 107.184 108.800 -0.433 0.000 2.347 328 G HA2 0.199 4.167 3.960 0.013 0.000 0.303 328 G HA3 0.199 4.167 3.960 0.013 0.000 0.303 328 G C -3.503 170.868 174.900 -0.882 0.000 1.481 328 G CA -0.916 43.446 45.100 -1.231 0.000 0.914 328 G HN 0.040 nan 8.290 nan 0.000 0.638 329 P HA 0.268 nan 4.420 nan 0.000 0.271 329 P C -0.346 176.790 177.300 -0.275 0.000 1.216 329 P CA 0.152 62.987 63.100 -0.441 0.000 0.771 329 P CB 1.894 33.367 31.700 -0.378 0.000 0.864 330 K N 1.746 122.068 120.400 -0.130 0.000 2.665 330 K HA 0.140 4.468 4.320 0.013 0.000 0.197 330 K C 0.630 177.227 176.600 -0.005 0.000 1.463 330 K CA -0.174 56.072 56.287 -0.068 0.000 1.107 330 K CB 0.365 32.830 32.500 -0.058 0.000 1.584 330 K HN 0.305 nan 8.250 nan 0.000 0.558 331 R N 1.422 121.941 120.500 0.032 0.000 2.343 331 R HA 0.116 4.463 4.340 0.013 0.000 0.326 331 R C 0.463 176.786 176.300 0.037 0.000 1.055 331 R CA 0.820 56.954 56.100 0.057 0.000 0.961 331 R CB 0.213 30.570 30.300 0.096 0.000 0.978 331 R HN 0.533 nan 8.270 nan 0.000 0.443 332 G N 1.816 110.638 108.800 0.037 0.000 2.160 332 G HA2 -0.304 3.663 3.960 0.013 0.000 0.251 332 G HA3 -0.304 3.663 3.960 0.013 0.000 0.251 332 G C 0.022 174.942 174.900 0.033 0.000 1.008 332 G CA 0.631 45.756 45.100 0.042 0.000 0.724 332 G HN 0.589 nan 8.290 nan 0.000 0.514 333 S N -0.959 114.748 115.700 0.012 0.000 2.532 333 S HA 0.745 5.222 4.470 0.013 0.000 0.301 333 S C 1.102 175.703 174.600 0.002 0.000 1.083 333 S CA 0.634 58.833 58.200 -0.003 0.000 1.025 333 S CB 1.707 64.879 63.200 -0.048 0.000 1.056 333 S HN 1.229 nan 8.310 nan 0.000 0.494 334 S N 1.817 117.523 115.700 0.010 0.000 2.578 334 S HA 0.288 4.765 4.470 0.013 0.000 0.231 334 S C -0.258 174.352 174.600 0.016 0.000 0.994 334 S CA -0.486 57.723 58.200 0.015 0.000 0.956 334 S CB -0.263 62.952 63.200 0.024 0.000 0.870 334 S HN 0.663 nan 8.310 nan 0.000 0.494 335 D N 2.891 123.299 120.400 0.013 0.000 2.423 335 D HA 0.258 4.905 4.640 0.013 0.000 0.238 335 D C 0.235 176.573 176.300 0.063 0.000 1.142 335 D CA 0.385 54.416 54.000 0.052 0.000 0.884 335 D CB 0.518 41.382 40.800 0.106 0.000 1.199 335 D HN 0.272 nan 8.370 nan 0.000 0.438 336 R N 1.370 121.929 120.500 0.097 0.000 2.474 336 R HA 0.608 4.956 4.340 0.013 0.000 0.295 336 R C -0.372 176.020 176.300 0.153 0.000 0.980 336 R CA -0.698 55.452 56.100 0.085 0.000 0.934 336 R CB 1.345 31.677 30.300 0.053 0.000 1.101 336 R HN 0.363 nan 8.270 nan 0.000 0.469 337 I N 3.418 124.052 120.570 0.106 0.000 2.418 337 I HA 0.313 4.491 4.170 0.013 0.000 0.287 337 I C -0.388 175.784 176.117 0.090 0.000 1.008 337 I CA -1.067 60.312 61.300 0.131 0.000 1.104 337 I CB 1.929 39.960 38.000 0.051 0.000 1.264 337 I HN 0.321 nan 8.210 nan 0.000 0.438 338 V N 3.994 123.973 119.914 0.108 0.000 2.735 338 V HA 0.680 4.807 4.120 0.013 0.000 0.310 338 V C -2.833 173.314 176.094 0.090 0.000 1.061 338 V CA -2.656 59.691 62.300 0.079 0.000 0.913 338 V CB 1.650 33.514 31.823 0.069 0.000 1.005 338 V HN 0.422 nan 8.190 nan 0.000 0.428 339 P HA 0.146 nan 4.420 nan 0.000 0.268 339 P C -0.930 176.435 177.300 0.108 0.000 1.204 339 P CA 0.125 63.273 63.100 0.080 0.000 0.768 339 P CB 0.018 31.745 31.700 0.046 0.000 0.842 340 Y N 3.868 124.170 120.300 0.003 0.000 2.729 340 Y HA -0.007 4.551 4.550 0.012 0.000 0.331 340 Y C 0.709 176.611 175.900 0.003 0.000 1.208 340 Y CA 0.001 58.099 58.100 -0.002 0.000 1.521 340 Y CB -0.064 38.383 38.460 -0.021 0.000 1.233 340 Y HN 0.404 nan 8.280 nan 0.000 0.539 341 D N 2.944 123.070 120.400 -0.458 0.000 2.593 341 D HA 0.266 4.914 4.640 0.013 0.000 0.241 341 D C 1.347 177.288 176.300 -0.599 0.000 1.257 341 D CA 0.171 53.916 54.000 -0.426 0.000 0.828 341 D CB 0.014 40.703 40.800 -0.183 0.000 1.049 341 D HN 0.837 nan 8.370 nan 0.000 0.490 342 G N -0.470 107.548 108.800 -1.303 0.000 2.217 342 G HA2 -0.231 3.736 3.960 0.013 0.000 0.246 342 G HA3 -0.231 3.736 3.960 0.013 0.000 0.246 342 G C 0.342 175.082 174.900 -0.268 0.000 0.990 342 G CA 0.286 44.940 45.100 -0.743 0.000 0.627 342 G HN 0.768 nan 8.290 nan 0.000 0.522 343 T N 1.012 115.450 114.554 -0.193 0.000 2.890 343 T HA 0.614 4.972 4.350 0.013 0.000 0.295 343 T C 0.124 174.898 174.700 0.124 0.000 0.993 343 T CA -0.620 61.492 62.100 0.021 0.000 0.979 343 T CB 0.552 69.419 68.868 -0.002 0.000 0.967 343 T HN 0.498 nan 8.240 nan 0.000 0.441 344 L N 5.096 126.430 121.223 0.185 0.000 2.410 344 L HA 0.448 4.795 4.340 0.013 0.000 0.273 344 L C 0.499 177.523 176.870 0.257 0.000 1.152 344 L CA -0.172 54.782 54.840 0.190 0.000 0.855 344 L CB 0.523 42.600 42.059 0.031 0.000 1.129 344 L HN 0.534 nan 8.230 nan 0.000 0.463 345 K N 3.347 123.910 120.400 0.271 0.000 2.267 345 K HA 0.524 4.852 4.320 0.013 0.000 0.246 345 K C -0.873 175.825 176.600 0.163 0.000 0.954 345 K CA -1.024 55.397 56.287 0.224 0.000 0.824 345 K CB 2.080 34.646 32.500 0.110 0.000 1.167 345 K HN 0.354 nan 8.250 nan 0.000 0.431 346 K N 0.083 120.423 120.400 -0.101 0.000 2.098 346 K HA 0.235 4.563 4.320 0.013 0.000 0.257 346 K C 0.769 177.295 176.600 -0.123 0.000 0.999 346 K CA 0.295 56.380 56.287 -0.336 0.000 0.924 346 K CB 0.982 33.155 32.500 -0.546 0.000 1.028 346 K HN 0.863 nan 8.250 nan 0.000 0.466 347 G N -0.316 108.443 108.800 -0.068 0.000 2.175 347 G HA2 -0.258 3.709 3.960 0.013 0.000 0.265 347 G HA3 -0.258 3.709 3.960 0.013 0.000 0.265 347 G C -0.040 174.818 174.900 -0.069 0.000 0.979 347 G CA 0.700 45.788 45.100 -0.020 0.000 0.663 347 G HN 0.558 nan 8.290 nan 0.000 0.533 348 V N -5.260 114.614 119.914 -0.068 0.000 3.159 348 V HA 0.871 4.998 4.120 0.013 0.000 0.308 348 V C -0.459 175.531 176.094 -0.173 0.000 1.190 348 V CA -2.373 59.875 62.300 -0.087 0.000 1.037 348 V CB 1.293 33.127 31.823 0.019 0.000 1.060 348 V HN 0.360 nan 8.190 nan 0.000 0.437 349 W N 1.668 122.958 121.300 -0.016 0.000 2.335 349 W HA 0.510 5.177 4.660 0.012 0.000 0.306 349 W C 0.471 177.016 176.519 0.043 0.000 1.216 349 W CA -0.168 57.185 57.345 0.014 0.000 1.237 349 W CB 0.624 30.031 29.460 -0.088 0.000 1.243 349 W HN 0.535 nan 8.180 nan 0.000 0.493 350 N N 3.614 122.430 118.700 0.193 0.000 2.521 350 N HA -0.044 4.703 4.740 0.013 0.000 0.236 350 N C -0.667 174.905 175.510 0.103 0.000 1.067 350 N CA -0.130 53.008 53.050 0.147 0.000 0.939 350 N CB 0.722 39.278 38.487 0.115 0.000 1.201 350 N HN 0.407 nan 8.380 nan 0.000 0.511 351 D N 3.421 123.890 120.400 0.115 0.000 2.346 351 D HA -0.010 4.638 4.640 0.013 0.000 0.267 351 D C 1.020 177.315 176.300 -0.008 0.000 1.320 351 D CA -0.124 53.910 54.000 0.057 0.000 0.951 351 D CB 0.647 41.490 40.800 0.072 0.000 1.079 351 D HN 0.273 nan 8.370 nan 0.000 0.509 352 M N 2.267 121.735 119.600 -0.221 0.000 2.659 352 M HA 0.206 4.693 4.480 0.013 0.000 0.243 352 M C 1.179 177.457 176.300 -0.038 0.000 1.111 352 M CA 0.228 55.318 55.300 -0.350 0.000 1.070 352 M CB -1.143 30.775 32.600 -1.136 0.000 1.525 352 M HN 0.541 nan 8.290 nan 0.000 0.517 353 G N -0.066 108.769 108.800 0.059 0.000 2.479 353 G HA2 -0.092 3.875 3.960 0.013 0.000 0.686 353 G HA3 -0.092 3.875 3.960 0.013 0.000 0.686 353 G C -0.965 174.097 174.900 0.269 0.000 1.295 353 G CA -1.032 44.158 45.100 0.151 0.000 0.922 353 G HN 0.122 nan 8.290 nan 0.000 0.582 354 T N 0.876 115.524 114.554 0.158 0.000 2.797 354 T HA 0.667 5.024 4.350 0.013 0.000 0.279 354 T C -1.069 173.714 174.700 0.138 0.000 0.991 354 T CA -0.070 62.153 62.100 0.206 0.000 0.979 354 T CB 1.096 70.016 68.868 0.088 0.000 0.943 354 T HN 0.474 nan 8.240 nan 0.000 0.444 355 Y N 1.621 121.985 120.300 0.107 0.000 2.468 355 Y HA 0.358 4.914 4.550 0.011 0.000 0.342 355 Y C 0.938 176.837 175.900 -0.000 0.000 1.021 355 Y CA -1.470 56.672 58.100 0.071 0.000 1.079 355 Y CB 1.174 39.667 38.460 0.054 0.000 1.226 355 Y HN 0.589 nan 8.280 nan 0.000 0.460 356 N N 2.329 121.097 118.700 0.113 0.000 3.050 356 N HA 0.323 5.070 4.740 0.013 0.000 0.289 356 N C -1.581 173.927 175.510 -0.003 0.000 1.209 356 N CA 0.090 53.177 53.050 0.060 0.000 1.154 356 N CB 0.094 38.619 38.487 0.064 0.000 1.444 356 N HN 0.424 nan 8.380 nan 0.000 0.529 357 V N 1.964 121.834 119.914 -0.073 0.000 2.969 357 V HA 0.226 4.354 4.120 0.013 0.000 0.304 357 V C -1.144 174.878 176.094 -0.121 0.000 1.192 357 V CA -0.864 61.308 62.300 -0.212 0.000 0.962 357 V CB 2.182 33.612 31.823 -0.654 0.000 1.045 357 V HN 0.604 nan 8.190 nan 0.000 0.428 358 D N 2.986 123.345 120.400 -0.068 0.000 2.433 358 D HA 0.192 4.840 4.640 0.013 0.000 0.255 358 D C 1.038 177.368 176.300 0.049 0.000 1.226 358 D CA 0.424 54.439 54.000 0.025 0.000 1.015 358 D CB 0.416 41.258 40.800 0.071 0.000 1.091 358 D HN 0.649 nan 8.370 nan 0.000 0.527 359 H N -0.992 118.095 119.070 0.029 0.000 2.353 359 H HA -0.070 4.493 4.556 0.012 0.000 0.298 359 H C 1.553 176.928 175.328 0.079 0.000 1.103 359 H CA 2.040 58.144 56.048 0.093 0.000 1.293 359 H CB -0.038 29.794 29.762 0.117 0.000 1.372 359 H HN 0.354 nan 8.280 nan 0.000 0.501 360 L N -0.697 120.578 121.223 0.086 0.000 2.298 360 L HA 0.021 4.368 4.340 0.013 0.000 0.209 360 L C 2.143 178.949 176.870 -0.106 0.000 1.084 360 L CA 0.660 55.474 54.840 -0.043 0.000 0.816 360 L CB -0.216 41.879 42.059 0.061 0.000 0.967 360 L HN 0.303 nan 8.230 nan 0.000 0.460 361 E N 0.078 120.240 120.200 -0.065 0.000 2.110 361 E HA -0.202 4.155 4.350 0.013 0.000 0.193 361 E C 2.169 178.687 176.600 -0.136 0.000 0.988 361 E CA 1.011 57.373 56.400 -0.063 0.000 0.804 361 E CB -0.130 29.523 29.700 -0.078 0.000 0.745 361 E HN 0.196 nan 8.360 nan 0.000 0.458 362 V N 2.067 121.804 119.914 -0.295 0.000 2.867 362 V HA -0.140 3.987 4.120 0.013 0.000 0.260 362 V C 1.704 177.755 176.094 -0.073 0.000 1.099 362 V CA 1.416 63.496 62.300 -0.366 0.000 1.122 362 V CB -0.354 31.222 31.823 -0.412 0.000 0.708 362 V HN 0.336 nan 8.190 nan 0.000 0.490 363 I N -3.626 116.801 120.570 -0.238 0.000 4.081 363 I HA 0.570 4.747 4.170 0.013 0.000 0.333 363 I C 1.384 177.364 176.117 -0.228 0.000 1.413 363 I CA 0.517 61.613 61.300 -0.340 0.000 1.110 363 I CB 0.188 37.587 38.000 -1.001 0.000 1.082 363 I HN 0.189 nan 8.210 nan 0.000 0.402 364 G N 1.728 110.496 108.800 -0.052 0.000 2.179 364 G HA2 -0.284 3.684 3.960 0.013 0.000 0.260 364 G HA3 -0.284 3.684 3.960 0.013 0.000 0.260 364 G C 0.730 175.623 174.900 -0.013 0.000 0.977 364 G CA 0.490 45.602 45.100 0.019 0.000 0.641 364 G HN 0.270 nan 8.290 nan 0.000 0.533 365 V N 0.066 119.927 119.914 -0.089 0.000 2.626 365 V HA 0.104 4.232 4.120 0.013 0.000 0.252 365 V C 1.133 177.328 176.094 0.168 0.000 1.067 365 V CA 2.128 64.470 62.300 0.069 0.000 1.081 365 V CB -0.050 31.774 31.823 0.003 0.000 0.686 365 V HN 0.560 nan 8.190 nan 0.000 0.468 366 D N -0.458 119.998 120.400 0.093 0.000 2.498 366 D HA 0.371 5.018 4.640 0.013 0.000 0.247 366 D C -2.661 173.706 176.300 0.111 0.000 1.070 366 D CA -2.120 51.944 54.000 0.107 0.000 0.842 366 D CB 2.379 43.232 40.800 0.089 0.000 1.361 366 D HN 0.041 nan 8.370 nan 0.000 0.484 367 P HA 0.200 nan 4.420 nan 0.000 0.274 367 P C -0.818 176.555 177.300 0.121 0.000 1.231 367 P CA -0.342 62.833 63.100 0.124 0.000 0.790 367 P CB 0.651 32.417 31.700 0.110 0.000 0.951 368 N N 2.447 121.235 118.700 0.146 0.000 3.354 368 N HA 0.128 4.875 4.740 0.013 0.000 0.196 368 N C -2.339 173.275 175.510 0.172 0.000 1.486 368 N CA -1.176 51.965 53.050 0.152 0.000 0.768 368 N CB 0.237 38.822 38.487 0.163 0.000 1.625 368 N HN -0.019 nan 8.380 nan 0.000 0.636 369 P HA -0.100 nan 4.420 nan 0.000 0.217 369 P C 1.080 178.441 177.300 0.101 0.000 1.148 369 P CA 1.285 64.442 63.100 0.096 0.000 0.834 369 P CB 0.407 32.151 31.700 0.073 0.000 0.783 370 S N -1.798 113.977 115.700 0.125 0.000 2.447 370 S HA -0.078 4.400 4.470 0.013 0.000 0.233 370 S C 0.620 175.339 174.600 0.199 0.000 1.006 370 S CA 0.337 58.617 58.200 0.133 0.000 0.957 370 S CB -0.675 62.601 63.200 0.126 0.000 0.773 370 S HN 0.112 nan 8.310 nan 0.000 0.507 371 F N 3.524 123.505 119.950 0.052 0.000 2.390 371 F HA 0.314 4.845 4.527 0.008 0.000 0.361 371 F C -0.011 175.823 175.800 0.056 0.000 1.124 371 F CA -2.093 55.939 58.000 0.054 0.000 1.149 371 F CB 0.413 39.432 39.000 0.032 0.000 1.160 371 F HN -0.154 nan 8.300 nan 0.000 0.501 372 D N 7.084 127.259 120.400 -0.375 0.000 2.545 372 D HA -0.031 4.617 4.640 0.013 0.000 0.227 372 D C 1.635 177.486 176.300 -0.749 0.000 1.150 372 D CA 0.288 54.048 54.000 -0.399 0.000 1.046 372 D CB -0.216 40.470 40.800 -0.191 0.000 1.098 372 D HN 0.807 nan 8.370 nan 0.000 0.502 373 I N 2.536 122.580 120.570 -0.876 0.000 2.208 373 I HA -0.291 3.886 4.170 0.013 0.000 0.245 373 I C 2.259 178.352 176.117 -0.039 0.000 1.097 373 I CA 0.887 61.827 61.300 -0.600 0.000 1.363 373 I CB 0.187 38.212 38.000 0.042 0.000 1.051 373 I HN 0.212 nan 8.210 nan 0.000 0.413 374 R N 0.722 121.085 120.500 -0.228 0.000 2.080 374 R HA -0.202 4.146 4.340 0.013 0.000 0.236 374 R C 2.286 178.511 176.300 -0.125 0.000 1.137 374 R CA 1.848 57.718 56.100 -0.383 0.000 0.943 374 R CB -0.858 29.020 30.300 -0.703 0.000 0.846 374 R HN 0.522 nan 8.270 nan 0.000 0.431 375 A N 0.245 122.973 122.820 -0.155 0.000 1.933 375 A HA -0.185 4.142 4.320 0.013 0.000 0.218 375 A C 2.029 179.577 177.584 -0.059 0.000 1.175 375 A CA 1.151 53.133 52.037 -0.092 0.000 0.628 375 A CB -0.670 18.278 19.000 -0.086 0.000 0.814 375 A HN 0.394 nan 8.150 nan 0.000 0.444 376 F N -0.724 119.082 119.950 -0.239 0.000 2.102 376 F HA -0.201 4.334 4.527 0.013 0.000 0.298 376 F C 2.059 177.620 175.800 -0.397 0.000 1.105 376 F CA 1.895 59.701 58.000 -0.322 0.000 1.239 376 F CB -0.298 38.449 39.000 -0.423 0.000 0.991 376 F HN 0.294 nan 8.300 nan 0.000 0.474 377 Y N 0.041 120.385 120.300 0.073 0.000 2.337 377 Y HA -0.074 4.483 4.550 0.012 0.000 0.293 377 Y C 2.265 178.080 175.900 -0.140 0.000 1.123 377 Y CA 1.162 59.247 58.100 -0.025 0.000 1.201 377 Y CB -0.563 38.003 38.460 0.177 0.000 1.011 377 Y HN 0.052 nan 8.280 nan 0.000 0.545 378 L N -0.541 120.706 121.223 0.039 0.000 2.093 378 L HA -0.175 4.172 4.340 0.013 0.000 0.208 378 L C 2.734 179.527 176.870 -0.129 0.000 1.085 378 L CA 1.056 55.886 54.840 -0.016 0.000 0.755 378 L CB -0.389 41.690 42.059 0.034 0.000 0.904 378 L HN 0.109 nan 8.230 nan 0.000 0.435 379 R N 0.620 121.021 120.500 -0.165 0.000 2.092 379 R HA -0.175 4.172 4.340 0.013 0.000 0.231 379 R C 2.226 178.364 176.300 -0.271 0.000 1.119 379 R CA 1.422 57.410 56.100 -0.186 0.000 0.970 379 R CB -0.471 29.722 30.300 -0.178 0.000 0.864 379 R HN 0.245 nan 8.270 nan 0.000 0.440 380 L N 0.957 121.940 121.223 -0.400 0.000 2.027 380 L HA -0.009 4.338 4.340 0.013 0.000 0.206 380 L C 2.351 179.003 176.870 -0.362 0.000 1.074 380 L CA 2.218 56.819 54.840 -0.399 0.000 0.745 380 L CB -1.002 40.731 42.059 -0.544 0.000 0.898 380 L HN 0.174 nan 8.230 nan 0.000 0.433 381 A N -0.638 121.920 122.820 -0.437 0.000 1.917 381 A HA -0.313 4.015 4.320 0.013 0.000 0.219 381 A C 2.339 179.511 177.584 -0.686 0.000 1.182 381 A CA 2.019 53.619 52.037 -0.728 0.000 0.633 381 A CB -0.850 17.426 19.000 -1.208 0.000 0.819 381 A HN 0.665 nan 8.150 nan 0.000 0.448 382 E N -0.470 119.481 120.200 -0.415 0.000 2.077 382 E HA -0.270 4.087 4.350 0.013 0.000 0.193 382 E C 2.172 178.682 176.600 -0.150 0.000 0.989 382 E CA 1.467 57.784 56.400 -0.138 0.000 0.800 382 E CB -0.189 29.491 29.700 -0.035 0.000 0.746 382 E HN 0.777 nan 8.360 nan 0.000 0.452 383 Q N 0.124 119.805 119.800 -0.198 0.000 2.084 383 Q HA -0.134 4.214 4.340 0.013 0.000 0.202 383 Q C 2.467 178.314 176.000 -0.254 0.000 0.978 383 Q CA 1.347 57.037 55.803 -0.188 0.000 0.844 383 Q CB -0.035 28.585 28.738 -0.196 0.000 0.898 383 Q HN 0.382 nan 8.270 nan 0.000 0.426 384 L N -0.038 120.970 121.223 -0.357 0.000 2.083 384 L HA -0.160 4.187 4.340 0.013 0.000 0.209 384 L C 2.421 179.002 176.870 -0.483 0.000 1.083 384 L CA 0.955 55.461 54.840 -0.556 0.000 0.752 384 L CB -0.593 40.976 42.059 -0.816 0.000 0.899 384 L HN 0.202 nan 8.230 nan 0.000 0.433 385 A N -0.116 122.533 122.820 -0.285 0.000 2.067 385 A HA -0.145 4.183 4.320 0.013 0.000 0.219 385 A C 2.430 180.002 177.584 -0.021 0.000 1.158 385 A CA 1.532 53.542 52.037 -0.045 0.000 0.661 385 A CB -0.441 18.637 19.000 0.130 0.000 0.801 385 A HN 0.511 nan 8.150 nan 0.000 0.452 386 S N -0.683 114.970 115.700 -0.080 0.000 2.562 386 S HA 0.234 4.712 4.470 0.013 0.000 0.221 386 S C 0.570 175.114 174.600 -0.093 0.000 0.975 386 S CA -0.359 57.805 58.200 -0.059 0.000 0.918 386 S CB -0.624 62.541 63.200 -0.058 0.000 0.772 386 S HN 0.374 nan 8.310 nan 0.000 0.531 387 L N 2.308 123.435 121.223 -0.161 0.000 2.490 387 L HA 0.315 4.662 4.340 0.013 0.000 0.274 387 L C 0.648 177.478 176.870 -0.067 0.000 1.201 387 L CA -0.399 54.278 54.840 -0.273 0.000 0.869 387 L CB 0.276 42.067 42.059 -0.447 0.000 1.123 387 L HN 0.182 nan 8.230 nan 0.000 0.484 388 R N 5.002 125.504 120.500 0.003 0.000 2.234 388 R HA 0.350 4.697 4.340 0.013 0.000 0.324 388 R C -2.339 174.087 176.300 0.210 0.000 1.054 388 R CA -1.400 54.767 56.100 0.113 0.000 0.912 388 R CB 0.647 31.019 30.300 0.120 0.000 1.030 388 R HN 0.229 nan 8.270 nan 0.000 0.455 389 P HA 0.000 nan 4.420 nan 0.000 0.216 389 P CA 0.000 63.173 63.100 0.121 0.000 0.800 389 P CB 0.000 31.740 31.700 0.066 0.000 0.726