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 3a2w_1_G DATA FIRST_RESID 2 DATA SEQUENCE PGSIPLIGER FPEMEVTTDH GVIKLPDHYV SQGKWFVLFS HPADFTPVST DATA SEQUENCE TEFVSFARRY EDFQRLGVDL IGLSVDSVFS HIKWKEWIER HIGVRIPFPI DATA SEQUENCE IADPQGTVAR RLGLLHAESA THTVRGVFIV DARGVIRTML YYPMELGRLV DATA SEQUENCE DEILRIVKAL KLGDSLKRAV PADWPNNEII GEGLIVPPPT TEDQARARME DATA SEQUENCE SGQYRcLDWW FcWDTPASRD DVEEARRYLR RAAEKPAKLL YEE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.232 177.300 -0.114 0.000 1.155 2 P CA 0.000 63.041 63.100 -0.098 0.000 0.800 2 P CB 0.000 31.648 31.700 -0.087 0.000 0.726 3 G N -0.832 107.884 108.800 -0.140 0.000 2.788 3 G HA2 0.579 4.540 3.960 0.002 0.000 0.293 3 G HA3 0.579 4.540 3.960 0.002 0.000 0.293 3 G C -1.687 173.157 174.900 -0.094 0.000 1.392 3 G CA -0.232 44.791 45.100 -0.128 0.000 0.810 3 G HN 0.509 nan 8.290 nan 0.000 0.508 4 S N -0.044 115.622 115.700 -0.057 0.000 2.561 4 S HA 0.651 5.123 4.470 0.002 0.000 0.303 4 S C -0.402 174.211 174.600 0.021 0.000 1.110 4 S CA -0.763 57.423 58.200 -0.022 0.000 1.034 4 S CB 0.646 63.837 63.200 -0.016 0.000 1.010 4 S HN 1.068 nan 8.310 nan 0.000 0.482 5 I N 2.574 123.176 120.570 0.053 0.000 2.892 5 I HA 0.779 4.951 4.170 0.002 0.000 0.306 5 I C -2.770 173.431 176.117 0.141 0.000 1.078 5 I CA -2.626 58.767 61.300 0.155 0.000 1.032 5 I CB 0.881 39.039 38.000 0.263 0.000 1.229 5 I HN 0.401 nan 8.210 nan 0.000 0.435 6 P HA 0.407 nan 4.420 nan 0.000 0.274 6 P C -0.928 176.467 177.300 0.159 0.000 1.256 6 P CA -0.361 62.811 63.100 0.119 0.000 0.795 6 P CB 1.275 33.019 31.700 0.074 0.000 1.038 7 L N 0.260 121.545 121.223 0.104 0.000 2.322 7 L HA 0.471 4.813 4.340 0.002 0.000 0.269 7 L C 0.800 177.720 176.870 0.082 0.000 1.012 7 L CA -1.409 53.486 54.840 0.091 0.000 0.815 7 L CB 1.207 43.299 42.059 0.055 0.000 1.295 7 L HN 0.254 nan 8.230 nan 0.000 0.438 8 I N 1.685 122.294 120.570 0.065 0.000 2.683 8 I HA 0.038 4.209 4.170 0.002 0.000 0.286 8 I C 1.237 177.371 176.117 0.029 0.000 1.175 8 I CA 1.345 62.671 61.300 0.043 0.000 1.429 8 I CB 0.401 38.417 38.000 0.026 0.000 1.371 8 I HN 0.989 nan 8.210 nan 0.000 0.569 9 G N 4.386 113.197 108.800 0.018 0.000 2.254 9 G HA2 -0.205 3.756 3.960 0.002 0.000 0.225 9 G HA3 -0.205 3.756 3.960 0.002 0.000 0.225 9 G C 0.196 175.103 174.900 0.012 0.000 1.003 9 G CA -0.410 44.694 45.100 0.007 0.000 0.622 9 G HN 0.591 nan 8.290 nan 0.000 0.507 10 E N 0.487 120.704 120.200 0.028 0.000 2.345 10 E HA 0.502 4.853 4.350 0.002 0.000 0.259 10 E C 0.644 177.267 176.600 0.039 0.000 1.117 10 E CA -0.727 55.690 56.400 0.028 0.000 0.913 10 E CB 0.698 30.416 29.700 0.030 0.000 1.057 10 E HN 0.256 nan 8.360 nan 0.000 0.432 11 R N 1.524 122.046 120.500 0.037 0.000 2.441 11 R HA 0.090 4.431 4.340 0.002 0.000 0.284 11 R C -0.574 175.786 176.300 0.101 0.000 1.070 11 R CA -0.390 55.750 56.100 0.066 0.000 1.047 11 R CB 0.364 30.697 30.300 0.054 0.000 1.016 11 R HN 0.414 nan 8.270 nan 0.000 0.477 12 F N 6.591 126.555 119.950 0.023 0.000 2.602 12 F HA 0.078 4.606 4.527 0.002 0.000 0.385 12 F C -1.512 174.309 175.800 0.035 0.000 1.063 12 F CA -1.541 56.482 58.000 0.039 0.000 1.233 12 F CB 0.398 39.462 39.000 0.106 0.000 1.067 12 F HN 0.431 nan 8.300 nan 0.000 0.564 13 P HA -0.139 nan 4.420 nan 0.000 0.258 13 P C -0.645 176.535 177.300 -0.201 0.000 1.172 13 P CA 0.257 63.147 63.100 -0.350 0.000 0.762 13 P CB 0.346 31.782 31.700 -0.441 0.000 0.764 14 E N 4.396 124.574 120.200 -0.037 0.000 2.415 14 E HA 0.226 4.577 4.350 0.002 0.000 0.263 14 E C 0.011 176.621 176.600 0.016 0.000 0.995 14 E CA 0.033 56.458 56.400 0.042 0.000 0.915 14 E CB 0.095 29.817 29.700 0.036 0.000 0.951 14 E HN 0.436 nan 8.360 nan 0.000 0.449 15 M N 1.476 121.112 119.600 0.060 0.000 2.605 15 M HA 0.406 4.887 4.480 0.002 0.000 0.281 15 M C -1.372 174.953 176.300 0.041 0.000 1.166 15 M CA -0.974 54.347 55.300 0.034 0.000 0.875 15 M CB 1.700 34.310 32.600 0.017 0.000 1.732 15 M HN 0.219 nan 8.290 nan 0.000 0.504 16 E N 1.172 121.381 120.200 0.015 0.000 2.175 16 E HA 0.734 5.085 4.350 0.002 0.000 0.278 16 E C -1.776 174.821 176.600 -0.004 0.000 0.969 16 E CA -0.761 55.639 56.400 -0.000 0.000 0.796 16 E CB 2.161 31.857 29.700 -0.008 0.000 1.104 16 E HN 0.545 nan 8.360 nan 0.000 0.395 17 V N 2.884 122.787 119.914 -0.018 0.000 2.823 17 V HA 0.342 4.464 4.120 0.002 0.000 0.312 17 V C -0.471 175.604 176.094 -0.033 0.000 1.072 17 V CA -0.751 61.538 62.300 -0.017 0.000 0.937 17 V CB 2.522 34.341 31.823 -0.007 0.000 1.013 17 V HN 0.737 nan 8.190 nan 0.000 0.430 18 T N 3.275 117.816 114.554 -0.022 0.000 2.733 18 T HA 0.529 4.880 4.350 0.002 0.000 0.294 18 T C 0.126 174.818 174.700 -0.014 0.000 0.956 18 T CA -0.205 61.879 62.100 -0.026 0.000 0.987 18 T CB 0.751 69.602 68.868 -0.028 0.000 0.920 18 T HN 0.975 nan 8.240 nan 0.000 0.470 19 T N -0.803 113.740 114.554 -0.019 0.000 2.910 19 T HA 0.409 4.760 4.350 0.002 0.000 0.287 19 T C 0.558 175.272 174.700 0.025 0.000 1.050 19 T CA -0.898 61.203 62.100 0.002 0.000 1.011 19 T CB 1.484 70.325 68.868 -0.045 0.000 1.195 19 T HN 0.394 nan 8.240 nan 0.000 0.540 20 D N -1.378 119.059 120.400 0.062 0.000 2.336 20 D HA -0.008 4.633 4.640 0.002 0.000 0.229 20 D C 0.893 177.318 176.300 0.207 0.000 1.061 20 D CA 0.469 54.527 54.000 0.097 0.000 0.875 20 D CB -0.595 40.287 40.800 0.136 0.000 0.904 20 D HN 0.836 nan 8.370 nan 0.000 0.525 21 H N -0.993 118.061 119.070 -0.027 0.000 2.755 21 H HA 0.427 4.985 4.556 0.002 0.000 0.273 21 H C 0.820 176.117 175.328 -0.051 0.000 1.055 21 H CA -0.155 55.874 56.048 -0.033 0.000 1.191 21 H CB 1.173 30.921 29.762 -0.022 0.000 1.536 21 H HN 0.294 nan 8.280 nan 0.000 0.529 22 G N 0.653 109.487 108.800 0.056 0.000 2.353 22 G HA2 -0.153 3.809 3.960 0.002 0.000 0.615 22 G HA3 -0.153 3.809 3.960 0.002 0.000 0.615 22 G C -1.143 173.731 174.900 -0.044 0.000 1.280 22 G CA -0.666 44.429 45.100 -0.007 0.000 1.000 22 G HN 0.052 nan 8.290 nan 0.000 0.516 23 V N 0.981 120.860 119.914 -0.058 0.000 2.732 23 V HA 0.703 4.825 4.120 0.002 0.000 0.297 23 V C 0.989 177.004 176.094 -0.132 0.000 1.060 23 V CA 0.590 62.845 62.300 -0.075 0.000 1.038 23 V CB 0.889 32.682 31.823 -0.051 0.000 1.003 23 V HN 1.179 nan 8.190 nan 0.000 0.481 24 I N 0.572 121.047 120.570 -0.158 0.000 2.918 24 I HA 0.634 4.805 4.170 0.002 0.000 0.301 24 I C -0.979 175.053 176.117 -0.142 0.000 1.312 24 I CA -1.131 60.017 61.300 -0.252 0.000 1.007 24 I CB 2.300 39.980 38.000 -0.533 0.000 1.281 24 I HN 0.457 nan 8.210 nan 0.000 0.440 25 K N 4.010 124.349 120.400 -0.101 0.000 2.159 25 K HA 0.738 5.059 4.320 0.002 0.000 0.266 25 K C -1.547 175.053 176.600 -0.000 0.000 0.975 25 K CA -0.619 55.654 56.287 -0.023 0.000 0.865 25 K CB 1.568 34.069 32.500 0.002 0.000 1.087 25 K HN 0.652 nan 8.250 nan 0.000 0.446 26 L N 5.924 127.184 121.223 0.062 0.000 2.334 26 L HA 0.460 4.801 4.340 0.002 0.000 0.276 26 L C -1.679 175.343 176.870 0.255 0.000 1.014 26 L CA -1.906 53.004 54.840 0.116 0.000 0.815 26 L CB 2.108 44.270 42.059 0.170 0.000 1.268 26 L HN 0.635 nan 8.230 nan 0.000 0.428 27 P HA 0.013 nan 4.420 nan 0.000 0.257 27 P C 0.274 177.672 177.300 0.164 0.000 1.241 27 P CA 0.210 63.464 63.100 0.257 0.000 0.816 27 P CB 0.459 32.423 31.700 0.440 0.000 1.150 28 D N 0.658 121.127 120.400 0.115 0.000 2.191 28 D HA -0.261 4.381 4.640 0.002 0.000 0.190 28 D C 1.767 178.067 176.300 -0.001 0.000 1.007 28 D CA 1.678 55.714 54.000 0.060 0.000 0.865 28 D CB -1.023 39.805 40.800 0.047 0.000 0.929 28 D HN 0.357 nan 8.370 nan 0.000 0.447 29 H N -0.280 118.689 119.070 -0.167 0.000 2.390 29 H HA -0.192 4.366 4.556 0.002 0.000 0.298 29 H C 1.669 176.724 175.328 -0.454 0.000 1.106 29 H CA 1.792 57.624 56.048 -0.359 0.000 1.297 29 H CB -0.277 29.144 29.762 -0.569 0.000 1.375 29 H HN 0.281 nan 8.280 nan 0.000 0.509 30 Y N -1.726 118.488 120.300 -0.143 0.000 2.436 30 Y HA 0.021 4.572 4.550 0.002 0.000 0.288 30 Y C 2.636 178.531 175.900 -0.009 0.000 1.112 30 Y CA 0.604 58.642 58.100 -0.103 0.000 1.220 30 Y CB -0.016 38.445 38.460 0.002 0.000 1.073 30 Y HN 0.022 nan 8.280 nan 0.000 0.552 31 V N -0.619 119.387 119.914 0.153 0.000 2.255 31 V HA -0.318 3.803 4.120 0.002 0.000 0.247 31 V C 2.190 178.310 176.094 0.044 0.000 1.051 31 V CA 2.295 64.658 62.300 0.105 0.000 1.018 31 V CB -0.983 30.894 31.823 0.089 0.000 0.641 31 V HN 0.341 nan 8.190 nan 0.000 0.445 32 S N -0.511 115.183 115.700 -0.009 0.000 2.420 32 S HA -0.278 4.194 4.470 0.002 0.000 0.237 32 S C 1.763 176.340 174.600 -0.038 0.000 1.023 32 S CA 1.537 59.717 58.200 -0.033 0.000 0.991 32 S CB -0.340 62.819 63.200 -0.068 0.000 0.792 32 S HN 0.737 nan 8.310 nan 0.000 0.488 33 Q N -0.315 119.454 119.800 -0.051 0.000 2.319 33 Q HA 0.300 4.642 4.340 0.002 0.000 0.202 33 Q C 1.192 177.219 176.000 0.046 0.000 0.896 33 Q CA 0.245 56.033 55.803 -0.025 0.000 0.942 33 Q CB 0.425 29.123 28.738 -0.066 0.000 1.083 33 Q HN 0.546 nan 8.270 nan 0.000 0.510 34 G N 1.891 110.734 108.800 0.073 0.000 2.179 34 G HA2 -0.304 3.658 3.960 0.002 0.000 0.257 34 G HA3 -0.304 3.658 3.960 0.002 0.000 0.257 34 G C -0.203 174.807 174.900 0.184 0.000 1.010 34 G CA 0.322 45.489 45.100 0.113 0.000 0.736 34 G HN 0.195 nan 8.290 nan 0.000 0.513 35 K N -1.094 119.437 120.400 0.218 0.000 2.164 35 K HA 0.504 4.825 4.320 0.002 0.000 0.258 35 K C -0.254 176.583 176.600 0.395 0.000 0.951 35 K CA -0.952 55.519 56.287 0.306 0.000 0.844 35 K CB 1.192 33.862 32.500 0.283 0.000 1.099 35 K HN 0.103 nan 8.250 nan 0.000 0.435 36 W N 2.780 124.133 121.300 0.088 0.000 2.215 36 W HA 0.304 4.965 4.660 0.002 0.000 0.342 36 W C -0.036 176.488 176.519 0.008 0.000 1.237 36 W CA -0.069 57.288 57.345 0.020 0.000 1.283 36 W CB 0.318 29.762 29.460 -0.026 0.000 1.131 36 W HN 0.418 nan 8.180 nan 0.000 0.606 37 F N -0.086 119.831 119.950 -0.056 0.000 2.608 37 F HA 0.731 5.259 4.527 0.002 0.000 0.309 37 F C -1.673 173.960 175.800 -0.279 0.000 1.103 37 F CA -1.678 56.112 58.000 -0.350 0.000 0.954 37 F CB 0.552 38.977 39.000 -0.959 0.000 1.267 37 F HN -0.051 nan 8.300 nan 0.000 0.444 38 V N 4.888 124.694 119.914 -0.179 0.000 2.347 38 V HA 0.415 4.536 4.120 0.002 0.000 0.280 38 V C -0.472 175.563 176.094 -0.099 0.000 1.021 38 V CA -0.652 61.530 62.300 -0.198 0.000 0.847 38 V CB 1.393 33.058 31.823 -0.263 0.000 0.990 38 V HN 0.901 nan 8.190 nan 0.000 0.444 39 L N 7.441 128.654 121.223 -0.015 0.000 2.296 39 L HA 0.771 5.112 4.340 0.002 0.000 0.286 39 L C -0.970 175.976 176.870 0.127 0.000 1.023 39 L CA -0.417 54.435 54.840 0.020 0.000 0.812 39 L CB 0.974 43.069 42.059 0.059 0.000 1.223 39 L HN 0.704 nan 8.230 nan 0.000 0.421 40 F N 2.488 122.357 119.950 -0.135 0.000 2.588 40 F HA 0.813 5.341 4.527 0.002 0.000 0.310 40 F C -0.606 175.212 175.800 0.030 0.000 1.082 40 F CA -0.655 57.303 58.000 -0.072 0.000 0.929 40 F CB 1.438 40.299 39.000 -0.231 0.000 1.254 40 F HN 0.419 nan 8.300 nan 0.000 0.455 41 S N 1.325 117.123 115.700 0.164 0.000 2.689 41 S HA 0.794 5.265 4.470 0.002 0.000 0.306 41 S C -1.330 173.489 174.600 0.365 0.000 1.104 41 S CA -0.542 57.756 58.200 0.163 0.000 0.973 41 S CB 1.744 65.035 63.200 0.151 0.000 1.121 41 S HN 1.199 nan 8.310 nan 0.000 0.523 42 H N -1.442 117.764 119.070 0.226 0.000 2.996 42 H HA 0.461 5.019 4.556 0.002 0.000 0.368 42 H C -2.938 172.498 175.328 0.179 0.000 1.185 42 H CA -1.796 54.412 56.048 0.267 0.000 1.160 42 H CB 0.796 30.824 29.762 0.444 0.000 1.820 42 H HN 0.408 nan 8.280 nan 0.000 0.547 43 P HA -0.099 nan 4.420 nan 0.000 0.215 43 P C 0.265 177.486 177.300 -0.132 0.000 1.163 43 P CA 2.256 65.349 63.100 -0.011 0.000 0.894 43 P CB 0.384 32.078 31.700 -0.009 0.000 0.791 44 A N -1.555 121.147 122.820 -0.196 0.000 2.601 44 A HA 0.475 4.796 4.320 0.002 0.000 0.291 44 A C -1.385 176.012 177.584 -0.312 0.000 1.075 44 A CA -0.709 51.186 52.037 -0.236 0.000 0.671 44 A CB 0.514 19.339 19.000 -0.292 0.000 1.277 44 A HN -0.123 nan 8.150 nan 0.000 0.417 45 D N -0.342 119.780 120.400 -0.463 0.000 2.344 45 D HA 0.525 5.167 4.640 0.002 0.000 0.244 45 D C 0.034 175.734 176.300 -1.001 0.000 1.134 45 D CA 0.474 53.701 54.000 -1.288 0.000 0.930 45 D CB 0.010 40.304 40.800 -0.843 0.000 1.175 45 D HN 0.545 nan 8.370 nan 0.000 0.437 46 F N -1.252 117.710 119.950 -1.645 0.000 3.071 46 F HA -0.240 4.289 4.527 0.002 0.000 0.295 46 F C 0.301 175.820 175.800 -0.469 0.000 0.919 46 F CA 0.449 57.979 58.000 -0.784 0.000 1.050 46 F CB -1.929 36.766 39.000 -0.509 0.000 1.040 46 F HN 0.237 nan 8.300 nan 0.000 0.692 47 T N -2.566 111.819 114.554 -0.282 0.000 2.886 47 T HA 0.501 4.852 4.350 0.002 0.000 0.292 47 T C -1.206 173.504 174.700 0.017 0.000 1.012 47 T CA -1.629 60.406 62.100 -0.107 0.000 0.982 47 T CB 2.968 71.774 68.868 -0.103 0.000 1.018 47 T HN -0.163 nan 8.240 nan 0.000 0.451 48 P HA -0.197 nan 4.420 nan 0.000 0.213 48 P C 1.661 179.040 177.300 0.132 0.000 1.176 48 P CA 1.109 64.255 63.100 0.076 0.000 0.919 48 P CB -0.190 31.536 31.700 0.043 0.000 0.791 49 V N 0.529 120.517 119.914 0.123 0.000 2.287 49 V HA -0.217 3.904 4.120 0.002 0.000 0.248 49 V C 2.862 179.096 176.094 0.234 0.000 1.053 49 V CA 2.508 64.898 62.300 0.151 0.000 1.027 49 V CB -1.680 30.222 31.823 0.132 0.000 0.646 49 V HN 0.173 nan 8.190 nan 0.000 0.447 50 S N -0.053 115.820 115.700 0.289 0.000 2.374 50 S HA -0.243 4.228 4.470 0.002 0.000 0.227 50 S C 2.074 177.028 174.600 0.589 0.000 1.037 50 S CA 2.116 60.593 58.200 0.461 0.000 1.024 50 S CB -0.541 62.912 63.200 0.421 0.000 0.861 50 S HN 0.716 nan 8.310 nan 0.000 0.456 51 T N 1.934 116.784 114.554 0.494 0.000 2.788 51 T HA -0.117 4.235 4.350 0.002 0.000 0.268 51 T C 2.349 177.221 174.700 0.287 0.000 1.044 51 T CA 1.739 64.073 62.100 0.389 0.000 1.139 51 T CB -0.753 68.317 68.868 0.338 0.000 0.867 51 T HN 0.789 nan 8.240 nan 0.000 0.454 52 T N 0.914 115.614 114.554 0.243 0.000 2.821 52 T HA -0.027 4.325 4.350 0.002 0.000 0.267 52 T C 1.756 176.548 174.700 0.153 0.000 1.046 52 T CA 1.016 63.218 62.100 0.169 0.000 1.139 52 T CB -0.336 68.602 68.868 0.117 0.000 0.871 52 T HN 0.447 nan 8.240 nan 0.000 0.454 53 E N 0.307 120.626 120.200 0.198 0.000 2.110 53 E HA -0.009 4.343 4.350 0.002 0.000 0.193 53 E C 1.750 178.470 176.600 0.200 0.000 0.988 53 E CA 0.978 57.442 56.400 0.108 0.000 0.804 53 E CB -0.302 29.492 29.700 0.157 0.000 0.745 53 E HN 0.514 nan 8.360 nan 0.000 0.458 54 F N 0.246 120.334 119.950 0.229 0.000 2.186 54 F HA -0.157 4.372 4.527 0.002 0.000 0.299 54 F C 2.243 178.161 175.800 0.197 0.000 1.090 54 F CA 0.703 58.871 58.000 0.281 0.000 1.307 54 F CB -0.302 38.677 39.000 -0.034 0.000 1.019 54 F HN -0.130 nan 8.300 nan 0.000 0.489 55 V N -1.524 118.545 119.914 0.258 0.000 2.515 55 V HA -0.250 3.872 4.120 0.002 0.000 0.250 55 V C 2.453 178.620 176.094 0.122 0.000 1.058 55 V CA 1.914 64.307 62.300 0.154 0.000 1.064 55 V CB -0.699 31.194 31.823 0.117 0.000 0.675 55 V HN 0.369 nan 8.190 nan 0.000 0.461 56 S N -0.667 115.070 115.700 0.061 0.000 2.371 56 S HA -0.115 4.356 4.470 0.002 0.000 0.224 56 S C 1.878 176.445 174.600 -0.056 0.000 1.029 56 S CA 1.351 59.515 58.200 -0.059 0.000 0.978 56 S CB -0.361 62.717 63.200 -0.205 0.000 0.833 56 S HN 0.521 nan 8.310 nan 0.000 0.466 57 F N 1.854 121.791 119.950 -0.022 0.000 2.102 57 F HA -0.028 4.500 4.527 0.002 0.000 0.298 57 F C 2.673 178.606 175.800 0.221 0.000 1.105 57 F CA 1.009 58.995 58.000 -0.022 0.000 1.239 57 F CB -0.586 38.216 39.000 -0.330 0.000 0.991 57 F HN 0.284 nan 8.300 nan 0.000 0.474 58 A N 0.158 123.271 122.820 0.489 0.000 1.940 58 A HA -0.199 4.122 4.320 0.002 0.000 0.219 58 A C 2.235 179.986 177.584 0.278 0.000 1.176 58 A CA 1.445 53.706 52.037 0.374 0.000 0.631 58 A CB -0.484 18.631 19.000 0.192 0.000 0.814 58 A HN 0.190 nan 8.150 nan 0.000 0.446 59 R N -0.422 120.195 120.500 0.195 0.000 2.148 59 R HA -0.009 4.332 4.340 0.002 0.000 0.227 59 R C 1.304 177.693 176.300 0.147 0.000 1.103 59 R CA 1.141 57.322 56.100 0.134 0.000 0.983 59 R CB -0.380 29.963 30.300 0.071 0.000 0.874 59 R HN 0.562 nan 8.270 nan 0.000 0.451 60 R N -0.493 120.120 120.500 0.187 0.000 2.427 60 R HA 0.081 4.422 4.340 0.002 0.000 0.262 60 R C 1.103 177.602 176.300 0.331 0.000 0.943 60 R CA -0.250 55.938 56.100 0.148 0.000 1.081 60 R CB -0.014 30.295 30.300 0.015 0.000 1.166 60 R HN 0.114 nan 8.270 nan 0.000 0.534 61 Y N 2.013 122.479 120.300 0.275 0.000 2.097 61 Y HA -0.279 4.272 4.550 0.002 0.000 0.282 61 Y C 2.120 178.164 175.900 0.239 0.000 1.152 61 Y CA 1.901 60.189 58.100 0.313 0.000 1.136 61 Y CB 0.093 38.715 38.460 0.269 0.000 0.975 61 Y HN -0.034 nan 8.280 nan 0.000 0.498 62 E N 0.342 120.648 120.200 0.176 0.000 2.160 62 E HA -0.188 4.163 4.350 0.002 0.000 0.195 62 E C 1.776 178.366 176.600 -0.016 0.000 0.991 62 E CA 1.648 58.074 56.400 0.043 0.000 0.810 62 E CB -0.344 29.413 29.700 0.096 0.000 0.742 62 E HN 0.509 nan 8.360 nan 0.000 0.466 63 D N -0.976 119.411 120.400 -0.022 0.000 2.097 63 D HA -0.132 4.509 4.640 0.002 0.000 0.197 63 D C 1.731 177.925 176.300 -0.175 0.000 0.984 63 D CA 0.861 54.796 54.000 -0.108 0.000 0.826 63 D CB -0.345 40.321 40.800 -0.224 0.000 0.973 63 D HN 0.242 nan 8.370 nan 0.000 0.460 64 F N 1.188 121.058 119.950 -0.134 0.000 2.134 64 F HA -0.148 4.381 4.527 0.002 0.000 0.299 64 F C 2.659 178.348 175.800 -0.185 0.000 1.097 64 F CA 0.743 58.645 58.000 -0.163 0.000 1.264 64 F CB -0.137 38.767 39.000 -0.160 0.000 1.001 64 F HN -0.134 nan 8.300 nan 0.000 0.479 65 Q N 0.205 119.953 119.800 -0.088 0.000 2.096 65 Q HA -0.233 4.109 4.340 0.002 0.000 0.204 65 Q C 2.309 178.274 176.000 -0.058 0.000 0.982 65 Q CA 1.418 57.133 55.803 -0.146 0.000 0.850 65 Q CB -0.625 27.953 28.738 -0.267 0.000 0.901 65 Q HN 0.416 nan 8.270 nan 0.000 0.422 66 R N 0.336 120.808 120.500 -0.048 0.000 2.115 66 R HA -0.024 4.318 4.340 0.002 0.000 0.230 66 R C 2.144 178.422 176.300 -0.036 0.000 1.111 66 R CA 0.570 56.652 56.100 -0.030 0.000 0.976 66 R CB -0.045 30.242 30.300 -0.021 0.000 0.870 66 R HN 0.215 nan 8.270 nan 0.000 0.445 67 L N -0.402 120.792 121.223 -0.050 0.000 2.552 67 L HA 0.121 4.463 4.340 0.002 0.000 0.227 67 L C 0.969 177.780 176.870 -0.098 0.000 1.146 67 L CA 0.626 55.412 54.840 -0.090 0.000 0.858 67 L CB 0.063 42.051 42.059 -0.118 0.000 0.969 67 L HN 0.525 nan 8.230 nan 0.000 0.451 68 G N 0.725 109.505 108.800 -0.034 0.000 2.212 68 G HA2 -0.211 3.751 3.960 0.002 0.000 0.255 68 G HA3 -0.211 3.751 3.960 0.002 0.000 0.255 68 G C -0.221 174.718 174.900 0.066 0.000 1.062 68 G CA 0.016 45.125 45.100 0.014 0.000 0.815 68 G HN 0.112 nan 8.290 nan 0.000 0.497 69 V N 0.267 120.221 119.914 0.067 0.000 2.540 69 V HA 0.558 4.679 4.120 0.002 0.000 0.302 69 V C -0.174 175.954 176.094 0.056 0.000 1.035 69 V CA -1.177 61.195 62.300 0.120 0.000 0.873 69 V CB 1.948 33.875 31.823 0.174 0.000 0.992 69 V HN 0.270 nan 8.190 nan 0.000 0.428 70 D N 3.024 123.447 120.400 0.038 0.000 2.332 70 D HA 0.665 5.306 4.640 0.002 0.000 0.252 70 D C -0.636 175.556 176.300 -0.180 0.000 1.050 70 D CA -0.198 53.802 54.000 -0.001 0.000 0.970 70 D CB 2.273 43.151 40.800 0.130 0.000 1.141 70 D HN 0.301 nan 8.370 nan 0.000 0.485 71 L N 1.469 122.595 121.223 -0.163 0.000 2.354 71 L HA 0.638 4.980 4.340 0.002 0.000 0.269 71 L C -0.351 176.358 176.870 -0.269 0.000 1.005 71 L CA -0.826 53.764 54.840 -0.417 0.000 0.819 71 L CB 2.413 43.969 42.059 -0.838 0.000 1.311 71 L HN 0.217 nan 8.230 nan 0.000 0.423 72 I N 0.783 121.150 120.570 -0.337 0.000 2.649 72 I HA 0.546 4.718 4.170 0.002 0.000 0.289 72 I C -0.287 175.534 176.117 -0.494 0.000 1.222 72 I CA -0.136 61.023 61.300 -0.235 0.000 1.046 72 I CB 1.930 39.829 38.000 -0.168 0.000 1.272 72 I HN 0.653 nan 8.210 nan 0.000 0.425 73 G N 6.474 114.984 108.800 -0.484 0.000 2.531 73 G HA2 0.742 4.704 3.960 0.002 0.000 0.313 73 G HA3 0.742 4.704 3.960 0.002 0.000 0.313 73 G C -1.574 173.136 174.900 -0.316 0.000 1.238 73 G CA -0.681 43.933 45.100 -0.810 0.000 0.994 73 G HN 0.670 nan 8.290 nan 0.000 0.493 74 L N -0.233 120.895 121.223 -0.160 0.000 2.592 74 L HA 0.616 4.958 4.340 0.002 0.000 0.258 74 L C -0.576 176.293 176.870 -0.001 0.000 0.926 74 L CA -0.507 54.320 54.840 -0.022 0.000 0.885 74 L CB 1.972 44.011 42.059 -0.033 0.000 1.380 74 L HN 1.022 nan 8.230 nan 0.000 0.415 75 S N 1.601 117.300 115.700 -0.001 0.000 2.636 75 S HA 0.370 4.841 4.470 0.002 0.000 0.268 75 S C 0.053 174.665 174.600 0.021 0.000 1.159 75 S CA -0.084 58.041 58.200 -0.126 0.000 0.815 75 S CB 1.360 64.304 63.200 -0.427 0.000 1.130 75 S HN 1.045 nan 8.310 nan 0.000 0.471 76 V N -1.317 118.602 119.914 0.008 0.000 3.646 76 V HA 0.313 4.435 4.120 0.002 0.000 0.277 76 V C 0.148 176.243 176.094 0.002 0.000 1.274 76 V CA 0.169 62.475 62.300 0.011 0.000 1.164 76 V CB -1.369 30.441 31.823 -0.021 0.000 0.926 76 V HN 0.716 nan 8.190 nan 0.000 0.442 77 D N 2.056 122.460 120.400 0.006 0.000 2.354 77 D HA 0.299 4.941 4.640 0.002 0.000 0.247 77 D C 0.582 176.726 176.300 -0.260 0.000 1.138 77 D CA 0.639 54.589 54.000 -0.083 0.000 0.958 77 D CB 1.710 42.469 40.800 -0.069 0.000 1.144 77 D HN 0.559 nan 8.370 nan 0.000 0.458 78 S N -0.956 114.607 115.700 -0.228 0.000 2.624 78 S HA 0.091 4.563 4.470 0.002 0.000 0.263 78 S C 1.506 175.799 174.600 -0.512 0.000 1.287 78 S CA -0.640 57.417 58.200 -0.237 0.000 0.990 78 S CB 1.175 64.391 63.200 0.027 0.000 0.950 78 S HN 0.360 nan 8.310 nan 0.000 0.561 79 V N -1.351 118.276 119.914 -0.479 0.000 2.626 79 V HA -0.042 4.079 4.120 0.002 0.000 0.252 79 V C 1.815 177.674 176.094 -0.393 0.000 1.067 79 V CA 1.318 63.351 62.300 -0.445 0.000 1.081 79 V CB -1.658 29.887 31.823 -0.464 0.000 0.686 79 V HN 0.807 nan 8.190 nan 0.000 0.468 80 F N 1.454 121.388 119.950 -0.027 0.000 2.186 80 F HA -0.045 4.483 4.527 0.002 0.000 0.299 80 F C 2.765 178.610 175.800 0.075 0.000 1.090 80 F CA 1.663 59.682 58.000 0.033 0.000 1.307 80 F CB -0.676 38.338 39.000 0.024 0.000 1.019 80 F HN 0.077 nan 8.300 nan 0.000 0.489 81 S N -1.194 114.604 115.700 0.164 0.000 2.387 81 S HA -0.159 4.313 4.470 0.002 0.000 0.226 81 S C 1.761 176.516 174.600 0.259 0.000 1.026 81 S CA 0.868 59.202 58.200 0.223 0.000 0.972 81 S CB -0.418 62.865 63.200 0.139 0.000 0.814 81 S HN 0.354 nan 8.310 nan 0.000 0.477 82 H N 1.582 120.737 119.070 0.141 0.000 2.319 82 H HA -0.007 4.550 4.556 0.002 0.000 0.299 82 H C 2.126 177.520 175.328 0.110 0.000 1.092 82 H CA 1.057 57.190 56.048 0.142 0.000 1.302 82 H CB -0.588 29.221 29.762 0.077 0.000 1.373 82 H HN 0.284 nan 8.280 nan 0.000 0.497 83 I N 0.943 121.647 120.570 0.223 0.000 2.179 83 I HA -0.201 3.970 4.170 0.002 0.000 0.242 83 I C 2.160 178.386 176.117 0.180 0.000 1.088 83 I CA 1.040 62.433 61.300 0.154 0.000 1.357 83 I CB -0.827 37.254 38.000 0.135 0.000 1.051 83 I HN 0.116 nan 8.210 nan 0.000 0.409 84 K N -0.443 120.114 120.400 0.262 0.000 2.097 84 K HA -0.225 4.097 4.320 0.002 0.000 0.206 84 K C 1.968 178.795 176.600 0.378 0.000 1.049 84 K CA 1.062 57.558 56.287 0.349 0.000 0.933 84 K CB -0.643 32.128 32.500 0.452 0.000 0.717 84 K HN 0.436 nan 8.250 nan 0.000 0.442 85 W N 2.536 123.787 121.300 -0.081 0.000 2.418 85 W HA -0.067 4.595 4.660 0.002 0.000 0.292 85 W C 1.691 178.102 176.519 -0.180 0.000 1.213 85 W CA 1.066 58.094 57.345 -0.528 0.000 1.283 85 W CB -0.086 28.881 29.460 -0.823 0.000 1.119 85 W HN -0.030 nan 8.180 nan 0.000 0.542 86 K N -0.006 120.309 120.400 -0.142 0.000 2.097 86 K HA -0.158 4.163 4.320 0.002 0.000 0.205 86 K C 1.889 178.440 176.600 -0.082 0.000 1.050 86 K CA 1.748 57.881 56.287 -0.258 0.000 0.938 86 K CB -0.273 32.114 32.500 -0.188 0.000 0.718 86 K HN 0.199 nan 8.250 nan 0.000 0.442 87 E N -0.280 119.949 120.200 0.048 0.000 2.110 87 E HA -0.226 4.126 4.350 0.002 0.000 0.193 87 E C 1.722 178.405 176.600 0.139 0.000 0.988 87 E CA 1.070 57.518 56.400 0.080 0.000 0.804 87 E CB -0.128 29.650 29.700 0.129 0.000 0.745 87 E HN 0.419 nan 8.360 nan 0.000 0.458 88 W N 1.467 122.829 121.300 0.103 0.000 2.363 88 W HA -0.128 4.533 4.660 0.002 0.000 0.296 88 W C 1.813 178.447 176.519 0.191 0.000 1.212 88 W CA 1.220 58.728 57.345 0.272 0.000 1.260 88 W CB -0.016 29.671 29.460 0.379 0.000 1.131 88 W HN -0.072 nan 8.180 nan 0.000 0.530 89 I N 0.168 120.935 120.570 0.328 0.000 2.286 89 I HA -0.249 3.922 4.170 0.002 0.000 0.245 89 I C 2.392 178.464 176.117 -0.076 0.000 1.104 89 I CA 1.812 63.199 61.300 0.145 0.000 1.397 89 I CB -0.762 37.197 38.000 -0.067 0.000 1.072 89 I HN 0.039 nan 8.210 nan 0.000 0.417 90 E N 1.218 121.358 120.200 -0.099 0.000 2.153 90 E HA -0.251 4.100 4.350 0.002 0.000 0.194 90 E C 2.405 178.898 176.600 -0.177 0.000 0.988 90 E CA 0.978 57.306 56.400 -0.120 0.000 0.811 90 E CB 0.088 29.727 29.700 -0.102 0.000 0.746 90 E HN 0.276 nan 8.360 nan 0.000 0.466 91 R N -0.757 119.584 120.500 -0.264 0.000 2.080 91 R HA -0.052 4.289 4.340 0.002 0.000 0.222 91 R C 1.718 177.646 176.300 -0.621 0.000 1.107 91 R CA 1.037 56.879 56.100 -0.431 0.000 0.980 91 R CB 0.026 30.012 30.300 -0.524 0.000 0.879 91 R HN 0.360 nan 8.270 nan 0.000 0.439 92 H N -1.075 117.659 119.070 -0.560 0.000 2.563 92 H HA 0.102 4.660 4.556 0.002 0.000 0.264 92 H C 0.972 176.080 175.328 -0.367 0.000 0.957 92 H CA 0.609 56.277 56.048 -0.633 0.000 1.173 92 H CB 0.896 29.818 29.762 -1.400 0.000 1.420 92 H HN 0.162 nan 8.280 nan 0.000 0.551 93 I N -1.298 119.168 120.570 -0.174 0.000 4.433 93 I HA 0.156 4.328 4.170 0.002 0.000 0.322 93 I C 1.715 177.803 176.117 -0.049 0.000 1.284 93 I CA 0.877 62.154 61.300 -0.039 0.000 1.269 93 I CB 0.794 38.823 38.000 0.049 0.000 1.219 93 I HN 0.298 nan 8.210 nan 0.000 0.436 94 G N 0.841 109.586 108.800 -0.091 0.000 2.157 94 G HA2 -0.184 3.777 3.960 0.002 0.000 0.248 94 G HA3 -0.184 3.777 3.960 0.002 0.000 0.248 94 G C 0.197 175.067 174.900 -0.051 0.000 0.979 94 G CA 0.214 45.269 45.100 -0.075 0.000 0.650 94 G HN 0.174 nan 8.290 nan 0.000 0.529 95 V N 1.041 120.929 119.914 -0.044 0.000 2.459 95 V HA 0.629 4.751 4.120 0.002 0.000 0.295 95 V C 0.646 176.701 176.094 -0.066 0.000 1.029 95 V CA -0.717 61.564 62.300 -0.032 0.000 0.874 95 V CB 1.687 33.510 31.823 0.001 0.000 0.985 95 V HN 0.496 nan 8.190 nan 0.000 0.438 96 R N 4.335 124.792 120.500 -0.073 0.000 2.229 96 R HA 0.499 4.840 4.340 0.002 0.000 0.328 96 R C -1.033 175.171 176.300 -0.161 0.000 1.009 96 R CA -0.728 55.305 56.100 -0.112 0.000 0.864 96 R CB 0.866 31.110 30.300 -0.094 0.000 1.085 96 R HN 0.534 nan 8.270 nan 0.000 0.453 97 I N 8.204 128.628 120.570 -0.243 0.000 2.436 97 I HA 0.168 4.340 4.170 0.002 0.000 0.289 97 I C -1.646 174.201 176.117 -0.451 0.000 1.083 97 I CA -2.554 58.490 61.300 -0.426 0.000 1.372 97 I CB 1.502 39.180 38.000 -0.537 0.000 1.408 97 I HN 0.671 nan 8.210 nan 0.000 0.516 98 P HA 0.064 nan 4.420 nan 0.000 0.234 98 P C -0.224 176.968 177.300 -0.180 0.000 1.175 98 P CA 0.301 63.183 63.100 -0.363 0.000 0.801 98 P CB 0.130 31.457 31.700 -0.621 0.000 0.891 99 F N -0.139 119.715 119.950 -0.161 0.000 2.370 99 F HA 0.684 5.212 4.527 0.002 0.000 0.319 99 F C -2.491 173.084 175.800 -0.376 0.000 1.129 99 F CA -3.479 54.449 58.000 -0.120 0.000 1.109 99 F CB -0.829 38.141 39.000 -0.051 0.000 1.262 99 F HN -0.282 nan 8.300 nan 0.000 0.534 100 P HA 0.388 nan 4.420 nan 0.000 0.279 100 P C -0.907 176.286 177.300 -0.177 0.000 1.252 100 P CA -0.167 62.529 63.100 -0.674 0.000 0.811 100 P CB 1.969 33.296 31.700 -0.621 0.000 1.035 101 I N 1.837 122.300 120.570 -0.178 0.000 2.466 101 I HA 0.356 4.527 4.170 0.002 0.000 0.289 101 I C 0.572 176.650 176.117 -0.066 0.000 1.026 101 I CA -1.094 60.120 61.300 -0.144 0.000 1.078 101 I CB 1.766 39.543 38.000 -0.371 0.000 1.249 101 I HN 0.149 nan 8.210 nan 0.000 0.429 102 I N 5.015 125.567 120.570 -0.030 0.000 2.588 102 I HA 0.241 4.412 4.170 0.002 0.000 0.283 102 I C 0.685 176.918 176.117 0.193 0.000 1.119 102 I CA 0.008 61.335 61.300 0.044 0.000 1.419 102 I CB 1.065 39.070 38.000 0.008 0.000 1.394 102 I HN 0.630 nan 8.210 nan 0.000 0.562 103 A N 4.732 127.657 122.820 0.174 0.000 2.253 103 A HA 0.333 4.654 4.320 0.002 0.000 0.316 103 A C -0.351 177.262 177.584 0.050 0.000 1.327 103 A CA -0.336 51.784 52.037 0.138 0.000 0.917 103 A CB 0.240 19.223 19.000 -0.028 0.000 1.162 103 A HN 0.697 nan 8.150 nan 0.000 0.535 104 D N 3.525 123.953 120.400 0.048 0.000 2.795 104 D HA 0.366 5.007 4.640 0.002 0.000 0.335 104 D C -2.695 173.606 176.300 0.001 0.000 1.262 104 D CA -1.714 52.298 54.000 0.019 0.000 0.885 104 D CB 0.575 41.390 40.800 0.025 0.000 1.047 104 D HN 0.217 nan 8.370 nan 0.000 0.500 105 P HA 0.120 nan 4.420 nan 0.000 0.272 105 P C 0.140 177.430 177.300 -0.016 0.000 1.223 105 P CA 0.110 63.200 63.100 -0.017 0.000 0.784 105 P CB 0.817 32.509 31.700 -0.013 0.000 0.923 106 Q N 0.864 120.649 119.800 -0.025 0.000 2.404 106 Q HA -0.185 4.156 4.340 0.002 0.000 0.151 106 Q C 1.097 177.083 176.000 -0.022 0.000 0.589 106 Q CA 1.688 57.477 55.803 -0.023 0.000 1.298 106 Q CB -2.671 26.059 28.738 -0.015 0.000 1.175 106 Q HN 0.950 nan 8.270 nan 0.000 1.025 107 G N -0.180 108.609 108.800 -0.018 0.000 2.198 107 G HA2 -0.378 3.583 3.960 0.002 0.000 0.260 107 G HA3 -0.378 3.583 3.960 0.002 0.000 0.260 107 G C 0.777 175.676 174.900 -0.002 0.000 1.025 107 G CA 1.498 46.593 45.100 -0.009 0.000 0.769 107 G HN 0.400 nan 8.290 nan 0.000 0.507 108 T N -0.133 114.418 114.554 -0.005 0.000 2.622 108 T HA -0.163 4.189 4.350 0.002 0.000 0.266 108 T C 2.608 177.302 174.700 -0.009 0.000 1.047 108 T CA 1.929 64.025 62.100 -0.008 0.000 1.159 108 T CB -0.204 68.658 68.868 -0.009 0.000 0.863 108 T HN 0.350 nan 8.240 nan 0.000 0.422 109 V N 1.751 121.663 119.914 -0.004 0.000 2.358 109 V HA -0.135 3.986 4.120 0.002 0.000 0.246 109 V C 2.911 179.005 176.094 0.000 0.000 1.047 109 V CA 1.523 63.818 62.300 -0.009 0.000 1.035 109 V CB -1.340 30.488 31.823 0.009 0.000 0.658 109 V HN 0.540 nan 8.190 nan 0.000 0.452 110 A N 0.147 122.983 122.820 0.027 0.000 1.917 110 A HA -0.292 4.029 4.320 0.002 0.000 0.219 110 A C 2.396 180.020 177.584 0.068 0.000 1.182 110 A CA 2.246 54.322 52.037 0.064 0.000 0.633 110 A CB -0.538 18.501 19.000 0.065 0.000 0.819 110 A HN 0.527 nan 8.150 nan 0.000 0.448 111 R N -1.494 119.026 120.500 0.033 0.000 2.075 111 R HA -0.042 4.299 4.340 0.002 0.000 0.232 111 R C 2.441 178.749 176.300 0.012 0.000 1.126 111 R CA 1.078 57.193 56.100 0.025 0.000 0.963 111 R CB -0.285 30.018 30.300 0.005 0.000 0.858 111 R HN 0.297 nan 8.270 nan 0.000 0.435 112 R N 0.845 121.333 120.500 -0.020 0.000 2.127 112 R HA -0.069 4.272 4.340 0.002 0.000 0.238 112 R C 1.744 178.003 176.300 -0.067 0.000 1.134 112 R CA 1.201 57.263 56.100 -0.063 0.000 0.975 112 R CB -0.181 30.051 30.300 -0.113 0.000 0.865 112 R HN 0.283 nan 8.270 nan 0.000 0.447 113 L N -0.685 120.521 121.223 -0.028 0.000 2.667 113 L HA 0.255 4.596 4.340 0.002 0.000 0.232 113 L C 0.899 177.969 176.870 0.332 0.000 1.138 113 L CA 0.213 55.078 54.840 0.041 0.000 0.921 113 L CB 0.214 42.174 42.059 -0.166 0.000 1.180 113 L HN 0.217 nan 8.230 nan 0.000 0.487 114 G N 1.104 110.032 108.800 0.214 0.000 2.305 114 G HA2 -0.293 3.669 3.960 0.002 0.000 0.287 114 G HA3 -0.293 3.669 3.960 0.002 0.000 0.287 114 G C 0.706 175.830 174.900 0.373 0.000 1.036 114 G CA 0.405 45.634 45.100 0.215 0.000 0.887 114 G HN 0.414 nan 8.290 nan 0.000 0.505 115 L N -1.245 120.206 121.223 0.381 0.000 2.492 115 L HA 0.283 4.625 4.340 0.002 0.000 0.223 115 L C 1.436 178.525 176.870 0.366 0.000 1.132 115 L CA 0.230 55.327 54.840 0.429 0.000 0.850 115 L CB 0.063 42.316 42.059 0.324 0.000 0.966 115 L HN 0.257 nan 8.230 nan 0.000 0.454 116 L N 0.274 121.677 121.223 0.301 0.000 2.255 116 L HA 0.281 4.622 4.340 0.002 0.000 0.289 116 L C 0.204 177.248 176.870 0.289 0.000 1.046 116 L CA -0.152 54.828 54.840 0.233 0.000 0.816 116 L CB 0.492 42.618 42.059 0.113 0.000 1.197 116 L HN 0.163 nan 8.230 nan 0.000 0.427 117 H N 1.213 120.312 119.070 0.048 0.000 2.994 117 H HA 0.331 4.888 4.556 0.002 0.000 0.276 117 H C 0.815 176.155 175.328 0.019 0.000 1.575 117 H CA -0.536 55.524 56.048 0.020 0.000 1.583 117 H CB 1.519 31.293 29.762 0.020 0.000 1.735 117 H HN 0.644 nan 8.280 nan 0.000 0.901 118 A N 0.282 123.189 122.820 0.144 0.000 2.015 118 A HA -0.135 4.187 4.320 0.002 0.000 0.219 118 A C 1.902 179.534 177.584 0.080 0.000 1.163 118 A CA 1.290 53.371 52.037 0.074 0.000 0.646 118 A CB -0.516 18.510 19.000 0.043 0.000 0.806 118 A HN 0.734 nan 8.150 nan 0.000 0.448 119 E N -0.051 120.212 120.200 0.105 0.000 2.007 119 E HA -0.117 4.234 4.350 0.002 0.000 0.203 119 E C 0.882 177.530 176.600 0.079 0.000 1.020 119 E CA 1.300 57.749 56.400 0.083 0.000 0.845 119 E CB -0.165 29.586 29.700 0.084 0.000 0.779 119 E HN 0.436 nan 8.360 nan 0.000 0.466 120 S N -1.751 114.007 115.700 0.097 0.000 2.503 120 S HA 0.498 4.969 4.470 0.002 0.000 0.301 120 S C -0.050 174.596 174.600 0.076 0.000 1.087 120 S CA -0.219 58.039 58.200 0.096 0.000 1.042 120 S CB 1.828 65.115 63.200 0.145 0.000 1.043 120 S HN 0.238 nan 8.310 nan 0.000 0.489 121 A N 2.794 125.640 122.820 0.042 0.000 2.267 121 A HA 0.193 4.515 4.320 0.002 0.000 0.213 121 A C 1.734 179.301 177.584 -0.028 0.000 1.192 121 A CA 0.977 53.023 52.037 0.016 0.000 0.851 121 A CB -0.511 18.492 19.000 0.006 0.000 0.881 121 A HN 0.968 nan 8.150 nan 0.000 0.494 122 T N -3.866 110.646 114.554 -0.070 0.000 3.018 122 T HA 0.216 4.567 4.350 0.002 0.000 0.246 122 T C 0.612 175.061 174.700 -0.418 0.000 1.026 122 T CA 0.114 62.067 62.100 -0.246 0.000 1.081 122 T CB -0.158 68.514 68.868 -0.326 0.000 0.970 122 T HN 0.389 nan 8.240 nan 0.000 0.475 123 H N 0.798 119.878 119.070 0.017 0.000 2.569 123 H HA 0.520 5.078 4.556 0.002 0.000 0.357 123 H C -0.482 174.866 175.328 0.033 0.000 1.153 123 H CA -0.551 55.503 56.048 0.010 0.000 1.193 123 H CB 1.873 31.634 29.762 -0.001 0.000 1.602 123 H HN 0.086 nan 8.280 nan 0.000 0.523 124 T N 1.694 116.338 114.554 0.150 0.000 2.913 124 T HA 0.263 4.614 4.350 0.002 0.000 0.297 124 T C 0.749 175.528 174.700 0.131 0.000 1.029 124 T CA -0.647 61.530 62.100 0.130 0.000 1.104 124 T CB 0.289 69.221 68.868 0.107 0.000 0.964 124 T HN 0.428 nan 8.240 nan 0.000 0.532 125 V N 3.516 123.498 119.914 0.113 0.000 3.596 125 V HA 0.556 4.677 4.120 0.002 0.000 0.288 125 V C 0.423 176.612 176.094 0.158 0.000 1.021 125 V CA -0.790 61.559 62.300 0.080 0.000 1.020 125 V CB 0.314 32.075 31.823 -0.103 0.000 1.243 125 V HN 0.819 nan 8.190 nan 0.000 0.433 126 R N 1.293 121.904 120.500 0.184 0.000 3.266 126 R HA 0.450 4.792 4.340 0.002 0.000 0.224 126 R C 0.433 176.857 176.300 0.207 0.000 1.525 126 R CA 0.270 56.510 56.100 0.233 0.000 1.364 126 R CB 0.136 30.580 30.300 0.240 0.000 1.276 126 R HN 1.002 nan 8.270 nan 0.000 0.660 127 G N 0.489 109.405 108.800 0.194 0.000 2.476 127 G HA2 0.433 4.394 3.960 0.002 0.000 0.286 127 G HA3 0.433 4.394 3.960 0.002 0.000 0.286 127 G C -0.649 174.289 174.900 0.064 0.000 1.177 127 G CA -0.298 44.832 45.100 0.049 0.000 0.870 127 G HN 0.225 nan 8.290 nan 0.000 0.528 128 V N 1.125 120.932 119.914 -0.177 0.000 2.567 128 V HA 0.390 4.511 4.120 0.002 0.000 0.298 128 V C -1.316 174.623 176.094 -0.259 0.000 1.047 128 V CA -0.607 61.656 62.300 -0.061 0.000 0.880 128 V CB 1.310 33.093 31.823 -0.067 0.000 1.009 128 V HN 0.591 nan 8.190 nan 0.000 0.429 129 F N 4.783 124.693 119.950 -0.066 0.000 2.449 129 F HA 0.627 5.155 4.527 0.002 0.000 0.342 129 F C 0.182 175.870 175.800 -0.186 0.000 1.127 129 F CA -0.647 57.303 58.000 -0.084 0.000 0.975 129 F CB 1.672 40.685 39.000 0.021 0.000 1.146 129 F HN 0.260 nan 8.300 nan 0.000 0.444 130 I N 4.821 125.363 120.570 -0.047 0.000 2.312 130 I HA 0.399 4.570 4.170 0.002 0.000 0.290 130 I C -0.902 175.072 176.117 -0.240 0.000 1.008 130 I CA -0.757 60.479 61.300 -0.107 0.000 1.226 130 I CB 1.150 39.163 38.000 0.021 0.000 1.371 130 I HN 0.183 nan 8.210 nan 0.000 0.468 131 V N 5.404 124.991 119.914 -0.546 0.000 2.448 131 V HA 0.229 4.351 4.120 0.002 0.000 0.295 131 V C -0.231 175.382 176.094 -0.802 0.000 1.025 131 V CA -0.821 61.043 62.300 -0.727 0.000 0.859 131 V CB 1.760 32.817 31.823 -1.277 0.000 0.988 131 V HN 0.775 nan 8.190 nan 0.000 0.431 132 D N 4.341 124.106 120.400 -1.059 0.000 2.433 132 D HA 0.374 5.015 4.640 0.002 0.000 0.255 132 D C 1.306 177.052 176.300 -0.925 0.000 1.226 132 D CA 0.050 52.906 54.000 -1.906 0.000 1.015 132 D CB 1.029 40.675 40.800 -1.923 0.000 1.091 132 D HN 0.481 nan 8.370 nan 0.000 0.527 133 A N -0.331 122.029 122.820 -0.766 0.000 2.024 133 A HA -0.170 4.152 4.320 0.002 0.000 0.220 133 A C 1.947 179.479 177.584 -0.087 0.000 1.164 133 A CA 1.188 53.138 52.037 -0.146 0.000 0.643 133 A CB -0.626 18.425 19.000 0.086 0.000 0.806 133 A HN 0.461 nan 8.150 nan 0.000 0.451 134 R N -1.000 119.409 120.500 -0.152 0.000 2.319 134 R HA 0.253 4.594 4.340 0.002 0.000 0.204 134 R C 1.249 177.520 176.300 -0.048 0.000 0.954 134 R CA 0.704 56.762 56.100 -0.071 0.000 1.066 134 R CB -0.407 29.848 30.300 -0.074 0.000 0.991 134 R HN 0.674 nan 8.270 nan 0.000 0.486 135 G N -0.072 108.688 108.800 -0.067 0.000 2.160 135 G HA2 -0.254 3.707 3.960 0.002 0.000 0.251 135 G HA3 -0.254 3.707 3.960 0.002 0.000 0.251 135 G C -0.091 174.807 174.900 -0.004 0.000 1.008 135 G CA 0.213 45.331 45.100 0.029 0.000 0.724 135 G HN 0.171 nan 8.290 nan 0.000 0.514 136 V N 1.491 121.329 119.914 -0.128 0.000 2.427 136 V HA 0.457 4.579 4.120 0.002 0.000 0.286 136 V C 1.182 177.190 176.094 -0.144 0.000 1.034 136 V CA -0.900 61.340 62.300 -0.100 0.000 0.893 136 V CB 1.696 33.450 31.823 -0.115 0.000 0.982 136 V HN 0.312 nan 8.190 nan 0.000 0.452 137 I N 5.953 126.511 120.570 -0.020 0.000 2.587 137 I HA 0.158 4.329 4.170 0.002 0.000 0.284 137 I C 1.200 177.292 176.117 -0.042 0.000 1.134 137 I CA -0.005 61.303 61.300 0.013 0.000 1.410 137 I CB 0.491 38.589 38.000 0.164 0.000 1.392 137 I HN 0.654 nan 8.210 nan 0.000 0.545 138 R N 3.400 123.852 120.500 -0.081 0.000 2.250 138 R HA 0.276 4.618 4.340 0.002 0.000 0.194 138 R C 0.007 176.301 176.300 -0.009 0.000 0.927 138 R CA 0.449 56.518 56.100 -0.052 0.000 1.052 138 R CB 0.455 30.713 30.300 -0.069 0.000 1.055 138 R HN 0.543 nan 8.270 nan 0.000 0.537 139 T N 0.740 115.282 114.554 -0.020 0.000 2.942 139 T HA 0.549 4.901 4.350 0.002 0.000 0.327 139 T C -0.990 173.634 174.700 -0.127 0.000 1.360 139 T CA -0.527 61.550 62.100 -0.037 0.000 1.055 139 T CB 2.509 71.372 68.868 -0.008 0.000 1.261 139 T HN -0.129 nan 8.240 nan 0.000 0.485 140 M N 2.995 122.485 119.600 -0.183 0.000 2.267 140 M HA 0.576 5.057 4.480 0.002 0.000 0.289 140 M C -1.474 174.621 176.300 -0.342 0.000 1.043 140 M CA -0.570 54.463 55.300 -0.446 0.000 0.928 140 M CB 1.996 34.310 32.600 -0.477 0.000 1.613 140 M HN 0.277 nan 8.290 nan 0.000 0.450 141 L N 2.769 123.721 121.223 -0.450 0.000 2.362 141 L HA 0.607 4.948 4.340 0.002 0.000 0.271 141 L C -1.564 175.112 176.870 -0.324 0.000 1.002 141 L CA -0.820 53.917 54.840 -0.171 0.000 0.818 141 L CB 1.776 43.870 42.059 0.058 0.000 1.298 141 L HN 0.628 nan 8.230 nan 0.000 0.420 142 Y N 1.404 121.772 120.300 0.113 0.000 2.488 142 Y HA 0.421 4.972 4.550 0.002 0.000 0.330 142 Y C -0.694 175.269 175.900 0.105 0.000 1.013 142 Y CA -0.564 57.595 58.100 0.099 0.000 1.304 142 Y CB 1.053 39.548 38.460 0.058 0.000 1.098 142 Y HN 0.311 nan 8.280 nan 0.000 0.498 143 Y N 4.708 125.060 120.300 0.088 0.000 2.335 143 Y HA 0.433 4.984 4.550 0.002 0.000 0.323 143 Y C -1.988 173.943 175.900 0.052 0.000 1.224 143 Y CA -2.610 55.529 58.100 0.066 0.000 1.241 143 Y CB 0.949 39.443 38.460 0.057 0.000 1.235 143 Y HN 0.328 nan 8.280 nan 0.000 0.492 144 P HA 0.093 nan 4.420 nan 0.000 0.279 144 P C 0.290 177.667 177.300 0.129 0.000 1.276 144 P CA -0.316 62.843 63.100 0.098 0.000 0.801 144 P CB 0.976 32.709 31.700 0.056 0.000 1.127 145 M N 0.410 120.067 119.600 0.096 0.000 2.108 145 M HA -0.142 4.339 4.480 0.002 0.000 0.261 145 M C 1.693 178.052 176.300 0.097 0.000 1.066 145 M CA 1.994 57.353 55.300 0.098 0.000 1.107 145 M CB -1.622 31.020 32.600 0.070 0.000 1.356 145 M HN 0.480 nan 8.290 nan 0.000 0.406 146 E N 0.382 120.631 120.200 0.081 0.000 2.502 146 E HA 0.026 4.378 4.350 0.002 0.000 0.194 146 E C 0.429 177.082 176.600 0.087 0.000 1.062 146 E CA 0.210 56.653 56.400 0.072 0.000 0.867 146 E CB -0.109 29.622 29.700 0.052 0.000 0.888 146 E HN 0.425 nan 8.360 nan 0.000 0.510 147 L N 1.509 122.805 121.223 0.122 0.000 2.342 147 L HA 0.510 4.851 4.340 0.002 0.000 0.276 147 L C 0.055 177.047 176.870 0.203 0.000 0.997 147 L CA -0.685 54.246 54.840 0.152 0.000 0.838 147 L CB 1.569 43.723 42.059 0.158 0.000 1.224 147 L HN 0.047 nan 8.230 nan 0.000 0.416 148 G N 3.979 112.862 108.800 0.138 0.000 2.569 148 G HA2 0.335 4.296 3.960 0.002 0.000 0.249 148 G HA3 0.335 4.296 3.960 0.002 0.000 0.249 148 G C -0.157 174.762 174.900 0.031 0.000 1.216 148 G CA -0.451 44.699 45.100 0.084 0.000 0.845 148 G HN 0.656 nan 8.290 nan 0.000 0.568 149 R N -0.497 119.895 120.500 -0.180 0.000 2.577 149 R HA 0.348 4.689 4.340 0.002 0.000 0.269 149 R C -0.099 176.032 176.300 -0.280 0.000 1.084 149 R CA -0.677 55.144 56.100 -0.466 0.000 1.163 149 R CB 1.015 30.885 30.300 -0.717 0.000 1.100 149 R HN 0.337 nan 8.270 nan 0.000 0.547 150 L N 3.145 124.220 121.223 -0.247 0.000 2.297 150 L HA 0.145 4.487 4.340 0.002 0.000 0.277 150 L C 0.694 177.408 176.870 -0.261 0.000 1.040 150 L CA -0.327 54.411 54.840 -0.170 0.000 0.867 150 L CB 1.219 43.247 42.059 -0.052 0.000 1.244 150 L HN 0.597 nan 8.230 nan 0.000 0.433 151 V N 3.242 122.930 119.914 -0.377 0.000 2.469 151 V HA -0.243 3.878 4.120 0.002 0.000 0.251 151 V C 1.843 177.748 176.094 -0.314 0.000 1.064 151 V CA 1.684 63.697 62.300 -0.478 0.000 1.066 151 V CB -0.496 30.909 31.823 -0.697 0.000 0.667 151 V HN 0.740 nan 8.190 nan 0.000 0.461 152 D N -0.059 120.189 120.400 -0.254 0.000 2.178 152 D HA -0.180 4.461 4.640 0.002 0.000 0.201 152 D C 2.200 178.382 176.300 -0.196 0.000 0.980 152 D CA 1.447 55.301 54.000 -0.242 0.000 0.842 152 D CB 0.011 40.733 40.800 -0.130 0.000 0.948 152 D HN 0.552 nan 8.370 nan 0.000 0.472 153 E N 1.005 121.131 120.200 -0.124 0.000 2.208 153 E HA -0.075 4.276 4.350 0.002 0.000 0.193 153 E C 2.062 178.622 176.600 -0.066 0.000 0.988 153 E CA 0.481 56.846 56.400 -0.058 0.000 0.828 153 E CB -0.315 29.378 29.700 -0.012 0.000 0.763 153 E HN 0.302 nan 8.360 nan 0.000 0.478 154 I N 0.006 120.517 120.570 -0.098 0.000 2.315 154 I HA -0.213 3.958 4.170 0.002 0.000 0.248 154 I C 2.162 178.243 176.117 -0.060 0.000 1.117 154 I CA 0.682 61.968 61.300 -0.023 0.000 1.404 154 I CB -0.160 37.875 38.000 0.058 0.000 1.071 154 I HN 0.163 nan 8.210 nan 0.000 0.419 155 L N 0.216 121.250 121.223 -0.315 0.000 2.056 155 L HA -0.174 4.167 4.340 0.002 0.000 0.207 155 L C 2.789 179.433 176.870 -0.377 0.000 1.078 155 L CA 1.137 55.573 54.840 -0.673 0.000 0.749 155 L CB -0.474 40.700 42.059 -1.474 0.000 0.901 155 L HN 0.187 nan 8.230 nan 0.000 0.433 156 R N 0.658 121.060 120.500 -0.164 0.000 2.083 156 R HA -0.196 4.145 4.340 0.002 0.000 0.237 156 R C 2.324 178.682 176.300 0.096 0.000 1.137 156 R CA 1.694 57.877 56.100 0.138 0.000 0.951 156 R CB -0.313 30.077 30.300 0.150 0.000 0.851 156 R HN 0.263 nan 8.270 nan 0.000 0.434 157 I N 0.339 120.932 120.570 0.038 0.000 2.091 157 I HA -0.343 3.828 4.170 0.002 0.000 0.239 157 I C 2.344 178.477 176.117 0.026 0.000 1.061 157 I CA 1.584 62.911 61.300 0.044 0.000 1.317 157 I CB -0.334 37.694 38.000 0.045 0.000 1.031 157 I HN 0.088 nan 8.210 nan 0.000 0.401 158 V N 0.771 120.684 119.914 -0.003 0.000 2.287 158 V HA -0.312 3.810 4.120 0.002 0.000 0.248 158 V C 2.489 178.461 176.094 -0.203 0.000 1.053 158 V CA 2.150 64.391 62.300 -0.099 0.000 1.027 158 V CB -0.746 31.022 31.823 -0.091 0.000 0.646 158 V HN 0.369 nan 8.190 nan 0.000 0.447 159 K N 1.139 121.494 120.400 -0.075 0.000 2.009 159 K HA -0.148 4.173 4.320 0.002 0.000 0.210 159 K C 2.114 178.669 176.600 -0.076 0.000 1.049 159 K CA 1.983 58.260 56.287 -0.018 0.000 0.929 159 K CB -0.915 31.728 32.500 0.237 0.000 0.714 159 K HN 0.371 nan 8.250 nan 0.000 0.440 160 A N 0.396 123.191 122.820 -0.043 0.000 1.883 160 A HA -0.140 4.181 4.320 0.002 0.000 0.217 160 A C 2.115 179.581 177.584 -0.197 0.000 1.186 160 A CA 1.659 53.564 52.037 -0.219 0.000 0.624 160 A CB -0.780 18.145 19.000 -0.126 0.000 0.822 160 A HN 0.321 nan 8.150 nan 0.000 0.444 161 L N -0.218 120.951 121.223 -0.091 0.000 2.042 161 L HA -0.166 4.175 4.340 0.002 0.000 0.210 161 L C 2.379 179.244 176.870 -0.007 0.000 1.076 161 L CA 2.074 56.919 54.840 0.009 0.000 0.749 161 L CB -0.610 41.553 42.059 0.174 0.000 0.893 161 L HN 0.379 nan 8.230 nan 0.000 0.432 162 K N -1.130 119.157 120.400 -0.189 0.000 2.025 162 K HA -0.115 4.207 4.320 0.002 0.000 0.207 162 K C 2.091 178.626 176.600 -0.109 0.000 1.049 162 K CA 1.076 57.245 56.287 -0.197 0.000 0.933 162 K CB -0.248 32.017 32.500 -0.391 0.000 0.714 162 K HN 0.234 nan 8.250 nan 0.000 0.438 163 L N 0.230 121.360 121.223 -0.155 0.000 2.012 163 L HA -0.177 4.164 4.340 0.002 0.000 0.210 163 L C 2.559 179.344 176.870 -0.141 0.000 1.073 163 L CA 1.548 56.294 54.840 -0.157 0.000 0.748 163 L CB -0.959 40.946 42.059 -0.257 0.000 0.891 163 L HN 0.397 nan 8.230 nan 0.000 0.431 164 G N -0.422 108.279 108.800 -0.165 0.000 2.469 164 G HA2 -0.291 3.671 3.960 0.002 0.000 0.219 164 G HA3 -0.291 3.671 3.960 0.002 0.000 0.219 164 G C 1.148 176.018 174.900 -0.050 0.000 1.150 164 G CA 1.058 46.083 45.100 -0.125 0.000 0.763 164 G HN 0.313 nan 8.290 nan 0.000 0.561 165 D N 0.663 121.061 120.400 -0.004 0.000 2.084 165 D HA -0.127 4.514 4.640 0.002 0.000 0.194 165 D C 3.025 179.338 176.300 0.023 0.000 0.990 165 D CA 1.790 55.814 54.000 0.040 0.000 0.826 165 D CB -0.515 40.356 40.800 0.119 0.000 0.971 165 D HN 0.461 nan 8.370 nan 0.000 0.453 166 S N -0.260 115.445 115.700 0.009 0.000 2.428 166 S HA -0.080 4.392 4.470 0.002 0.000 0.230 166 S C 1.622 176.221 174.600 -0.001 0.000 1.014 166 S CA 0.499 58.703 58.200 0.007 0.000 0.957 166 S CB -0.057 63.142 63.200 -0.002 0.000 0.784 166 S HN 0.053 nan 8.310 nan 0.000 0.499 167 L N 0.215 121.426 121.223 -0.020 0.000 2.640 167 L HA 0.462 4.804 4.340 0.002 0.000 0.230 167 L C 0.131 176.991 176.870 -0.017 0.000 1.123 167 L CA 0.279 55.108 54.840 -0.018 0.000 0.900 167 L CB -0.940 41.096 42.059 -0.038 0.000 1.146 167 L HN 0.079 nan 8.230 nan 0.000 0.484 168 K N 0.781 121.171 120.400 -0.016 0.000 3.257 168 K HA -0.197 4.125 4.320 0.002 0.000 0.270 168 K C -0.346 176.232 176.600 -0.037 0.000 0.984 168 K CA 0.547 56.825 56.287 -0.014 0.000 0.739 168 K CB -1.047 31.456 32.500 0.004 0.000 1.351 168 K HN 0.119 nan 8.250 nan 0.000 0.463 169 R N -0.865 119.598 120.500 -0.061 0.000 2.774 169 R HA 0.772 5.113 4.340 0.002 0.000 0.272 169 R C -0.543 175.691 176.300 -0.110 0.000 1.000 169 R CA -0.492 55.556 56.100 -0.088 0.000 0.906 169 R CB 1.899 32.140 30.300 -0.098 0.000 1.227 169 R HN 0.169 nan 8.270 nan 0.000 0.468 170 A N 1.163 123.913 122.820 -0.116 0.000 2.295 170 A HA 0.619 4.940 4.320 0.002 0.000 0.318 170 A C -0.420 177.061 177.584 -0.172 0.000 1.134 170 A CA -0.568 51.394 52.037 -0.124 0.000 0.827 170 A CB 1.066 20.003 19.000 -0.106 0.000 1.136 170 A HN 0.305 nan 8.150 nan 0.000 0.493 171 V N 4.265 124.069 119.914 -0.184 0.000 2.370 171 V HA 0.375 4.496 4.120 0.002 0.000 0.279 171 V C -1.661 174.372 176.094 -0.102 0.000 1.029 171 V CA -1.081 61.078 62.300 -0.235 0.000 0.870 171 V CB 0.966 32.606 31.823 -0.305 0.000 0.984 171 V HN 0.950 nan 8.190 nan 0.000 0.451 172 P HA 0.303 nan 4.420 nan 0.000 0.274 172 P C -0.295 177.048 177.300 0.071 0.000 1.260 172 P CA -0.312 62.788 63.100 0.000 0.000 0.793 172 P CB 0.845 32.549 31.700 0.007 0.000 1.048 173 A N 0.791 123.640 122.820 0.048 0.000 2.498 173 A HA 0.107 4.429 4.320 0.002 0.000 0.239 173 A C 0.774 178.405 177.584 0.079 0.000 1.068 173 A CA 0.336 52.408 52.037 0.057 0.000 0.766 173 A CB -0.815 18.205 19.000 0.034 0.000 1.003 173 A HN 0.742 nan 8.150 nan 0.000 0.497 174 D N -1.015 119.433 120.400 0.080 0.000 3.077 174 D HA -0.191 4.451 4.640 0.002 0.000 0.217 174 D C -0.166 176.174 176.300 0.066 0.000 1.162 174 D CA 1.554 55.588 54.000 0.057 0.000 0.943 174 D CB -1.812 38.995 40.800 0.013 0.000 1.122 174 D HN 0.774 nan 8.370 nan 0.000 0.413 175 W N 2.996 124.278 121.300 -0.030 0.000 2.231 175 W HA 0.120 4.781 4.660 0.003 0.000 0.341 175 W C -1.399 175.104 176.519 -0.026 0.000 1.298 175 W CA -0.612 56.713 57.345 -0.033 0.000 1.266 175 W CB 0.473 29.913 29.460 -0.033 0.000 1.172 175 W HN -0.111 nan 8.180 nan 0.000 0.568 176 P HA 0.017 nan 4.420 nan 0.000 0.253 176 P C -0.529 176.361 177.300 -0.683 0.000 1.459 176 P CA 0.575 62.665 63.100 -1.684 0.000 0.908 176 P CB 0.215 30.748 31.700 -1.944 0.000 1.470 177 N N 0.887 119.370 118.700 -0.361 0.000 2.610 177 N HA 0.052 4.793 4.740 0.002 0.000 0.309 177 N C 0.003 175.443 175.510 -0.117 0.000 1.536 177 N CA -0.183 52.741 53.050 -0.210 0.000 0.954 177 N CB -0.091 38.297 38.487 -0.165 0.000 1.310 177 N HN 0.218 nan 8.380 nan 0.000 0.502 178 N N 1.180 119.826 118.700 -0.091 0.000 2.492 178 N HA -0.021 4.721 4.740 0.002 0.000 0.262 178 N C 0.471 175.945 175.510 -0.060 0.000 1.202 178 N CA 0.258 53.284 53.050 -0.040 0.000 0.926 178 N CB 1.185 39.673 38.487 0.002 0.000 1.078 178 N HN 0.085 nan 8.380 nan 0.000 0.454 179 E N 2.981 123.152 120.200 -0.047 0.000 2.409 179 E HA -0.033 4.319 4.350 0.002 0.000 0.198 179 E C 1.064 177.623 176.600 -0.069 0.000 1.024 179 E CA 0.956 57.325 56.400 -0.051 0.000 0.861 179 E CB 0.194 29.873 29.700 -0.035 0.000 0.788 179 E HN 0.658 nan 8.360 nan 0.000 0.521 180 I N -0.162 120.353 120.570 -0.092 0.000 3.039 180 I HA 0.066 4.237 4.170 0.002 0.000 0.270 180 I C 1.780 177.745 176.117 -0.253 0.000 1.150 180 I CA 0.513 61.722 61.300 -0.152 0.000 1.448 180 I CB 0.204 38.116 38.000 -0.148 0.000 1.197 180 I HN 0.078 nan 8.210 nan 0.000 0.450 181 I N -2.113 118.284 120.570 -0.289 0.000 4.050 181 I HA 0.556 4.727 4.170 0.002 0.000 0.327 181 I C 1.182 177.212 176.117 -0.145 0.000 1.473 181 I CA 0.001 61.065 61.300 -0.394 0.000 1.124 181 I CB 0.233 37.662 38.000 -0.952 0.000 1.129 181 I HN 0.235 nan 8.210 nan 0.000 0.428 182 G N 3.949 112.690 108.800 -0.098 0.000 2.686 182 G HA2 -0.407 3.555 3.960 0.002 0.000 0.329 182 G HA3 -0.407 3.555 3.960 0.002 0.000 0.329 182 G C 0.667 175.515 174.900 -0.087 0.000 1.187 182 G CA 1.025 46.078 45.100 -0.078 0.000 0.965 182 G HN 0.778 nan 8.290 nan 0.000 0.549 183 E N 1.449 121.619 120.200 -0.051 0.000 2.476 183 E HA 0.454 4.805 4.350 0.002 0.000 0.196 183 E C 1.172 177.981 176.600 0.348 0.000 1.029 183 E CA 0.189 56.569 56.400 -0.034 0.000 0.896 183 E CB 0.268 29.894 29.700 -0.124 0.000 1.012 183 E HN 0.816 nan 8.360 nan 0.000 0.475 184 G N 1.449 110.396 108.800 0.246 0.000 2.527 184 G HA2 0.396 4.358 3.960 0.002 0.000 0.248 184 G HA3 0.396 4.358 3.960 0.002 0.000 0.248 184 G C -0.379 174.678 174.900 0.262 0.000 1.231 184 G CA -0.480 44.800 45.100 0.300 0.000 0.838 184 G HN 0.096 nan 8.290 nan 0.000 0.570 185 L N 0.715 122.065 121.223 0.211 0.000 2.334 185 L HA 0.491 4.832 4.340 0.002 0.000 0.272 185 L C 0.112 177.025 176.870 0.072 0.000 1.020 185 L CA -0.881 53.980 54.840 0.035 0.000 0.812 185 L CB 1.980 43.996 42.059 -0.072 0.000 1.264 185 L HN 0.321 nan 8.230 nan 0.000 0.439 186 I N 1.552 122.102 120.570 -0.034 0.000 2.396 186 I HA 0.202 4.374 4.170 0.002 0.000 0.292 186 I C -0.225 175.836 176.117 -0.094 0.000 0.999 186 I CA -0.695 60.576 61.300 -0.048 0.000 1.310 186 I CB 1.829 39.728 38.000 -0.168 0.000 1.404 186 I HN 0.192 nan 8.210 nan 0.000 0.496 187 V N 7.867 127.704 119.914 -0.130 0.000 2.488 187 V HA 0.166 4.287 4.120 0.002 0.000 0.277 187 V C -2.072 173.955 176.094 -0.112 0.000 1.046 187 V CA -1.610 60.567 62.300 -0.206 0.000 0.986 187 V CB 0.571 32.109 31.823 -0.476 0.000 0.989 187 V HN 0.604 nan 8.190 nan 0.000 0.475 188 P HA 0.081 nan 4.420 nan 0.000 0.261 188 P C -2.210 175.111 177.300 0.035 0.000 1.183 188 P CA -0.553 62.537 63.100 -0.016 0.000 0.761 188 P CB -0.221 31.477 31.700 -0.004 0.000 0.785 189 P HA 0.120 nan 4.420 nan 0.000 0.268 189 P C -2.517 174.926 177.300 0.237 0.000 1.208 189 P CA -1.042 62.171 63.100 0.188 0.000 0.777 189 P CB -0.468 31.359 31.700 0.212 0.000 0.875 190 P HA 0.107 nan 4.420 nan 0.000 0.272 190 P C 0.720 178.188 177.300 0.281 0.000 1.223 190 P CA 0.158 63.427 63.100 0.283 0.000 0.784 190 P CB 0.164 32.049 31.700 0.308 0.000 0.923 191 T N -3.627 111.017 114.554 0.149 0.000 3.091 191 T HA 0.242 4.593 4.350 0.002 0.000 0.277 191 T C 0.293 175.020 174.700 0.045 0.000 0.996 191 T CA -0.073 62.097 62.100 0.116 0.000 0.897 191 T CB -0.545 68.375 68.868 0.086 0.000 1.109 191 T HN 0.531 nan 8.240 nan 0.000 0.534 192 T N -1.837 112.717 114.554 -0.000 0.000 2.896 192 T HA 0.496 4.848 4.350 0.002 0.000 0.297 192 T C 0.527 175.150 174.700 -0.129 0.000 1.108 192 T CA -0.781 61.289 62.100 -0.048 0.000 1.004 192 T CB 2.317 71.171 68.868 -0.024 0.000 1.159 192 T HN -0.036 nan 8.240 nan 0.000 0.499 193 E N 0.548 120.660 120.200 -0.147 0.000 2.085 193 E HA -0.175 4.176 4.350 0.002 0.000 0.194 193 E C 1.195 177.701 176.600 -0.157 0.000 0.994 193 E CA 1.437 57.714 56.400 -0.205 0.000 0.801 193 E CB -0.040 29.570 29.700 -0.149 0.000 0.743 193 E HN 0.639 nan 8.360 nan 0.000 0.453 194 D N 0.591 120.937 120.400 -0.090 0.000 2.178 194 D HA -0.139 4.502 4.640 0.002 0.000 0.201 194 D C 1.962 178.237 176.300 -0.041 0.000 0.980 194 D CA 0.986 54.952 54.000 -0.057 0.000 0.842 194 D CB -0.009 40.772 40.800 -0.032 0.000 0.948 194 D HN 0.291 nan 8.370 nan 0.000 0.472 195 Q N 0.282 120.060 119.800 -0.036 0.000 2.049 195 Q HA 0.005 4.347 4.340 0.002 0.000 0.198 195 Q C 2.292 178.302 176.000 0.016 0.000 0.971 195 Q CA 1.034 56.844 55.803 0.010 0.000 0.833 195 Q CB -0.056 28.707 28.738 0.041 0.000 0.896 195 Q HN 0.161 nan 8.270 nan 0.000 0.434 196 A N 1.495 124.268 122.820 -0.079 0.000 1.940 196 A HA -0.248 4.074 4.320 0.002 0.000 0.219 196 A C 2.036 179.592 177.584 -0.046 0.000 1.176 196 A CA 1.675 53.644 52.037 -0.113 0.000 0.631 196 A CB -0.494 18.045 19.000 -0.768 0.000 0.814 196 A HN 0.239 nan 8.150 nan 0.000 0.446 197 R N -0.566 119.883 120.500 -0.085 0.000 2.057 197 R HA -0.009 4.333 4.340 0.002 0.000 0.229 197 R C 2.379 178.685 176.300 0.010 0.000 1.136 197 R CA 1.367 57.444 56.100 -0.037 0.000 0.952 197 R CB -0.469 29.800 30.300 -0.052 0.000 0.848 197 R HN 0.389 nan 8.270 nan 0.000 0.430 198 A N 1.283 124.110 122.820 0.012 0.000 1.908 198 A HA -0.242 4.079 4.320 0.002 0.000 0.218 198 A C 2.173 179.788 177.584 0.051 0.000 1.181 198 A CA 1.848 53.900 52.037 0.025 0.000 0.627 198 A CB -0.606 18.409 19.000 0.025 0.000 0.818 198 A HN 0.365 nan 8.150 nan 0.000 0.445 199 R N -1.405 119.150 120.500 0.092 0.000 2.120 199 R HA -0.087 4.255 4.340 0.002 0.000 0.234 199 R C 1.869 178.244 176.300 0.125 0.000 1.123 199 R CA 2.113 58.300 56.100 0.144 0.000 0.975 199 R CB -0.502 29.929 30.300 0.218 0.000 0.866 199 R HN 0.417 nan 8.270 nan 0.000 0.446 200 M N 0.401 120.069 119.600 0.113 0.000 2.193 200 M HA 0.062 4.543 4.480 0.002 0.000 0.265 200 M C 1.196 177.523 176.300 0.045 0.000 1.071 200 M CA 1.616 56.973 55.300 0.095 0.000 1.140 200 M CB 0.014 32.681 32.600 0.112 0.000 1.369 200 M HN 0.153 nan 8.290 nan 0.000 0.423 201 E N -0.944 119.274 120.200 0.029 0.000 2.512 201 E HA -0.051 4.300 4.350 0.002 0.000 0.195 201 E C 1.545 178.140 176.600 -0.008 0.000 1.083 201 E CA 0.682 57.086 56.400 0.008 0.000 0.873 201 E CB -0.066 29.637 29.700 0.004 0.000 0.897 201 E HN 0.567 nan 8.360 nan 0.000 0.514 202 S N -1.392 114.300 115.700 -0.013 0.000 2.483 202 S HA 0.106 4.578 4.470 0.002 0.000 0.221 202 S C 1.857 176.409 174.600 -0.080 0.000 1.030 202 S CA 0.353 58.523 58.200 -0.050 0.000 0.925 202 S CB 0.254 63.416 63.200 -0.064 0.000 0.795 202 S HN 0.272 nan 8.310 nan 0.000 0.511 203 G N 2.421 111.182 108.800 -0.065 0.000 2.212 203 G HA2 -0.417 3.545 3.960 0.002 0.000 0.267 203 G HA3 -0.417 3.545 3.960 0.002 0.000 0.267 203 G C 0.827 175.639 174.900 -0.147 0.000 1.002 203 G CA 0.909 45.959 45.100 -0.082 0.000 0.729 203 G HN 0.848 nan 8.290 nan 0.000 0.517 204 Q N -1.594 118.060 119.800 -0.243 0.000 2.311 204 Q HA 0.208 4.549 4.340 0.002 0.000 0.203 204 Q C 0.704 176.377 176.000 -0.546 0.000 0.954 204 Q CA 0.680 56.222 55.803 -0.434 0.000 0.885 204 Q CB 0.095 28.460 28.738 -0.622 0.000 0.963 204 Q HN 0.634 nan 8.270 nan 0.000 0.471 205 Y N 0.242 120.478 120.300 -0.106 0.000 2.570 205 Y HA 0.487 5.038 4.550 0.002 0.000 0.345 205 Y C -0.238 175.492 175.900 -0.283 0.000 1.014 205 Y CA -1.661 56.329 58.100 -0.183 0.000 1.063 205 Y CB 1.441 39.820 38.460 -0.135 0.000 1.272 205 Y HN -0.203 nan 8.280 nan 0.000 0.477 206 R N 1.265 121.558 120.500 -0.344 0.000 2.347 206 R HA 0.467 4.808 4.340 0.002 0.000 0.304 206 R C -1.375 174.559 176.300 -0.609 0.000 1.072 206 R CA -0.109 55.626 56.100 -0.608 0.000 0.980 206 R CB 0.120 29.784 30.300 -1.060 0.000 0.986 206 R HN 0.545 nan 8.270 nan 0.000 0.448 207 c N 3.275 121.708 118.600 -0.278 0.000 2.626 207 c HA 0.298 4.870 4.570 0.002 0.000 0.310 207 c C 0.948 175.003 174.090 -0.059 0.000 1.191 207 c CA -0.751 55.534 56.329 -0.074 0.000 1.517 207 c CB 1.506 44.008 42.510 -0.013 0.000 2.102 207 c HN 0.749 nan 8.230 nan 0.000 0.479 208 L N 1.352 122.524 121.223 -0.085 0.000 2.298 208 L HA 0.309 4.651 4.340 0.002 0.000 0.209 208 L C 0.693 177.365 176.870 -0.330 0.000 1.084 208 L CA 1.913 56.593 54.840 -0.267 0.000 0.816 208 L CB -0.374 41.316 42.059 -0.616 0.000 0.967 208 L HN 0.754 nan 8.230 nan 0.000 0.460 209 D N -3.051 117.084 120.400 -0.442 0.000 2.665 209 D HA 0.042 4.684 4.640 0.002 0.000 0.287 209 D C 0.385 176.441 176.300 -0.406 0.000 1.266 209 D CA -0.469 53.224 54.000 -0.512 0.000 0.830 209 D CB 0.490 40.708 40.800 -0.969 0.000 1.356 209 D HN 0.016 nan 8.370 nan 0.000 0.437 210 W N 1.158 122.396 121.300 -0.103 0.000 2.387 210 W HA -0.055 4.607 4.660 0.002 0.000 0.272 210 W C 0.986 177.572 176.519 0.111 0.000 1.224 210 W CA 0.470 57.841 57.345 0.044 0.000 1.210 210 W CB -0.752 28.787 29.460 0.132 0.000 1.125 210 W HN 0.503 nan 8.180 nan 0.000 0.572 211 W N -1.712 119.316 121.300 -0.453 0.000 3.220 211 W HA 0.371 5.032 4.660 0.002 0.000 0.328 211 W C -0.525 175.937 176.519 -0.095 0.000 1.205 211 W CA -0.952 56.169 57.345 -0.373 0.000 1.773 211 W CB -1.429 27.456 29.460 -0.959 0.000 1.086 211 W HN -0.159 nan 8.180 nan 0.000 0.622 212 F N 2.552 122.143 119.950 -0.598 0.000 2.564 212 F HA 0.487 5.015 4.527 0.003 0.000 0.361 212 F C -0.790 174.952 175.800 -0.098 0.000 1.161 212 F CA -0.299 57.468 58.000 -0.389 0.000 1.198 212 F CB 0.222 38.721 39.000 -0.835 0.000 1.424 212 F HN -0.298 nan 8.300 nan 0.000 0.517 213 c N 2.822 121.573 118.600 0.252 0.000 2.667 213 c HA 0.785 5.356 4.570 0.002 0.000 0.323 213 c C -0.923 173.334 174.090 0.278 0.000 1.214 213 c CA -0.691 55.776 56.329 0.230 0.000 1.721 213 c CB 0.978 43.525 42.510 0.063 0.000 2.275 213 c HN 0.969 nan 8.230 nan 0.000 0.491 214 W N 1.661 122.961 121.300 0.000 0.000 2.937 214 W HA 0.699 5.361 4.660 0.002 0.000 0.360 214 W C -1.675 174.871 176.519 0.044 0.000 1.215 214 W CA -0.555 56.766 57.345 -0.039 0.000 1.183 214 W CB 0.319 29.805 29.460 0.043 0.000 1.458 214 W HN 0.687 nan 8.180 nan 0.000 0.574 215 D N -0.861 119.664 120.400 0.209 0.000 3.057 215 D HA 0.553 5.194 4.640 0.002 0.000 0.328 215 D C -0.736 175.749 176.300 0.309 0.000 1.317 215 D CA -0.082 54.006 54.000 0.147 0.000 0.973 215 D CB 0.985 41.870 40.800 0.143 0.000 1.424 215 D HN 0.607 nan 8.370 nan 0.000 0.569 216 T N -2.655 112.021 114.554 0.203 0.000 3.504 216 T HA 0.427 4.778 4.350 0.002 0.000 0.286 216 T C -1.977 172.806 174.700 0.138 0.000 1.530 216 T CA -0.855 61.363 62.100 0.198 0.000 1.652 216 T CB 0.807 69.784 68.868 0.180 0.000 0.895 216 T HN 0.311 nan 8.240 nan 0.000 0.674 217 P HA 0.281 nan 4.420 nan 0.000 0.236 217 P C 0.551 177.898 177.300 0.078 0.000 1.177 217 P CA -0.070 63.080 63.100 0.084 0.000 0.773 217 P CB 0.039 31.778 31.700 0.064 0.000 0.878 218 A N 1.340 124.227 122.820 0.112 0.000 2.409 218 A HA 0.409 4.730 4.320 0.002 0.000 0.267 218 A C 0.891 178.540 177.584 0.109 0.000 1.127 218 A CA -0.226 51.886 52.037 0.125 0.000 0.795 218 A CB -0.095 19.053 19.000 0.246 0.000 1.061 218 A HN 0.333 nan 8.150 nan 0.000 0.502 219 S N 2.740 118.483 115.700 0.072 0.000 2.580 219 S HA 0.127 4.599 4.470 0.002 0.000 0.266 219 S C 1.086 175.710 174.600 0.040 0.000 1.354 219 S CA -0.026 58.202 58.200 0.046 0.000 1.008 219 S CB 0.455 63.671 63.200 0.026 0.000 0.898 219 S HN 0.669 nan 8.310 nan 0.000 0.555 220 R N 1.274 121.784 120.500 0.017 0.000 2.081 220 R HA -0.009 4.332 4.340 0.002 0.000 0.235 220 R C 1.785 178.070 176.300 -0.024 0.000 1.131 220 R CA 1.958 58.054 56.100 -0.006 0.000 0.960 220 R CB -1.150 29.142 30.300 -0.013 0.000 0.856 220 R HN 0.746 nan 8.270 nan 0.000 0.436 221 D N 0.515 120.903 120.400 -0.020 0.000 2.106 221 D HA -0.155 4.487 4.640 0.002 0.000 0.191 221 D C 1.381 177.655 176.300 -0.044 0.000 0.997 221 D CA 1.501 55.479 54.000 -0.036 0.000 0.834 221 D CB -0.342 40.442 40.800 -0.026 0.000 0.956 221 D HN 0.184 nan 8.370 nan 0.000 0.448 222 D N -0.021 120.375 120.400 -0.007 0.000 2.092 222 D HA -0.117 4.524 4.640 0.002 0.000 0.193 222 D C 2.348 178.664 176.300 0.027 0.000 0.994 222 D CA 0.702 54.716 54.000 0.024 0.000 0.828 222 D CB -0.476 40.374 40.800 0.083 0.000 0.963 222 D HN 0.067 nan 8.370 nan 0.000 0.450 223 V N 1.610 121.546 119.914 0.036 0.000 2.282 223 V HA -0.262 3.859 4.120 0.002 0.000 0.249 223 V C 2.373 178.345 176.094 -0.203 0.000 1.057 223 V CA 1.840 64.085 62.300 -0.090 0.000 1.032 223 V CB -0.544 31.225 31.823 -0.090 0.000 0.645 223 V HN 0.221 nan 8.190 nan 0.000 0.447 224 E N -0.357 119.751 120.200 -0.154 0.000 2.085 224 E HA -0.300 4.052 4.350 0.002 0.000 0.194 224 E C 2.275 178.724 176.600 -0.252 0.000 0.994 224 E CA 1.519 57.812 56.400 -0.178 0.000 0.801 224 E CB -0.160 29.466 29.700 -0.125 0.000 0.743 224 E HN 0.723 nan 8.360 nan 0.000 0.453 225 E N 0.600 120.633 120.200 -0.278 0.000 2.077 225 E HA -0.200 4.151 4.350 0.002 0.000 0.193 225 E C 2.055 178.136 176.600 -0.865 0.000 0.989 225 E CA 0.962 57.080 56.400 -0.471 0.000 0.800 225 E CB -0.048 29.428 29.700 -0.374 0.000 0.746 225 E HN 0.222 nan 8.360 nan 0.000 0.452 226 A N 1.468 123.931 122.820 -0.595 0.000 1.902 226 A HA -0.172 4.149 4.320 0.002 0.000 0.217 226 A C 2.174 179.529 177.584 -0.382 0.000 1.181 226 A CA 1.328 53.071 52.037 -0.489 0.000 0.623 226 A CB -0.447 18.441 19.000 -0.186 0.000 0.818 226 A HN 0.165 nan 8.150 nan 0.000 0.443 227 R N -0.920 119.369 120.500 -0.352 0.000 2.096 227 R HA -0.108 4.233 4.340 0.002 0.000 0.235 227 R C 2.433 178.618 176.300 -0.192 0.000 1.127 227 R CA 1.307 57.257 56.100 -0.250 0.000 0.968 227 R CB -0.409 29.752 30.300 -0.232 0.000 0.861 227 R HN 0.592 nan 8.270 nan 0.000 0.440 228 R N 0.449 120.798 120.500 -0.252 0.000 2.083 228 R HA -0.180 4.162 4.340 0.002 0.000 0.237 228 R C 2.070 178.340 176.300 -0.051 0.000 1.137 228 R CA 1.702 57.700 56.100 -0.171 0.000 0.951 228 R CB -0.356 29.810 30.300 -0.223 0.000 0.851 228 R HN 0.329 nan 8.270 nan 0.000 0.434 229 Y N 0.606 120.843 120.300 -0.105 0.000 2.081 229 Y HA -0.316 4.235 4.550 0.002 0.000 0.280 229 Y C 2.435 178.277 175.900 -0.098 0.000 1.163 229 Y CA 1.007 59.039 58.100 -0.114 0.000 1.135 229 Y CB -0.297 38.090 38.460 -0.122 0.000 0.970 229 Y HN 0.095 nan 8.280 nan 0.000 0.498 230 L N -0.341 120.932 121.223 0.084 0.000 2.046 230 L HA -0.224 4.118 4.340 0.002 0.000 0.208 230 L C 2.618 179.480 176.870 -0.014 0.000 1.077 230 L CA 1.188 56.035 54.840 0.013 0.000 0.747 230 L CB -0.588 41.458 42.059 -0.022 0.000 0.896 230 L HN 0.216 nan 8.230 nan 0.000 0.432 231 R N -0.054 120.428 120.500 -0.030 0.000 2.091 231 R HA -0.204 4.138 4.340 0.002 0.000 0.238 231 R C 2.465 178.752 176.300 -0.021 0.000 1.136 231 R CA 1.582 57.661 56.100 -0.035 0.000 0.959 231 R CB -0.260 30.011 30.300 -0.049 0.000 0.856 231 R HN 0.286 nan 8.270 nan 0.000 0.437 232 R N 0.263 120.758 120.500 -0.010 0.000 2.092 232 R HA -0.092 4.249 4.340 0.002 0.000 0.231 232 R C 2.034 178.324 176.300 -0.017 0.000 1.119 232 R CA 1.468 57.562 56.100 -0.009 0.000 0.970 232 R CB -0.172 30.128 30.300 0.000 0.000 0.864 232 R HN 0.200 nan 8.270 nan 0.000 0.440 233 A N 0.416 123.224 122.820 -0.018 0.000 1.969 233 A HA -0.010 4.311 4.320 0.002 0.000 0.218 233 A C 2.209 179.782 177.584 -0.020 0.000 1.169 233 A CA 1.452 53.473 52.037 -0.027 0.000 0.635 233 A CB -0.476 18.507 19.000 -0.029 0.000 0.810 233 A HN 0.517 nan 8.150 nan 0.000 0.445 234 A N -0.712 122.097 122.820 -0.017 0.000 2.072 234 A HA 0.130 4.452 4.320 0.002 0.000 0.216 234 A C 1.038 178.614 177.584 -0.014 0.000 1.156 234 A CA 0.448 52.475 52.037 -0.016 0.000 0.701 234 A CB -0.185 18.803 19.000 -0.020 0.000 0.816 234 A HN 0.581 nan 8.150 nan 0.000 0.458 235 E N 0.701 120.893 120.200 -0.014 0.000 2.338 235 E HA 0.238 4.589 4.350 0.002 0.000 0.272 235 E C -0.196 176.401 176.600 -0.006 0.000 1.029 235 E CA -0.445 55.949 56.400 -0.011 0.000 0.872 235 E CB 0.469 30.162 29.700 -0.012 0.000 1.015 235 E HN 0.296 nan 8.360 nan 0.000 0.417 236 K N 5.870 126.269 120.400 -0.003 0.000 2.297 236 K HA 0.213 4.535 4.320 0.002 0.000 0.286 236 K C -2.053 174.550 176.600 0.005 0.000 1.053 236 K CA -1.610 54.678 56.287 0.002 0.000 0.940 236 K CB 0.590 33.092 32.500 0.004 0.000 1.019 236 K HN 0.322 nan 8.250 nan 0.000 0.475 237 P HA -0.064 nan 4.420 nan 0.000 0.262 237 P C -0.192 177.118 177.300 0.016 0.000 1.182 237 P CA 0.058 63.166 63.100 0.014 0.000 0.761 237 P CB 1.335 33.047 31.700 0.021 0.000 0.795 238 A N 4.624 127.451 122.820 0.013 0.000 1.898 238 A HA -0.076 4.245 4.320 0.002 0.000 0.216 238 A C 0.997 178.591 177.584 0.016 0.000 1.181 238 A CA 1.311 53.355 52.037 0.012 0.000 0.620 238 A CB -0.259 18.745 19.000 0.007 0.000 0.819 238 A HN 0.597 nan 8.150 nan 0.000 0.442 239 K N -0.977 119.435 120.400 0.020 0.000 2.435 239 K HA 0.682 5.003 4.320 0.002 0.000 0.251 239 K C -1.581 175.042 176.600 0.038 0.000 0.954 239 K CA -0.486 55.816 56.287 0.025 0.000 0.820 239 K CB 2.090 34.600 32.500 0.016 0.000 1.292 239 K HN 0.182 nan 8.250 nan 0.000 0.436 240 L N 4.159 125.414 121.223 0.054 0.000 2.296 240 L HA 0.328 4.669 4.340 0.002 0.000 0.286 240 L C 1.225 178.149 176.870 0.090 0.000 1.023 240 L CA -0.549 54.342 54.840 0.084 0.000 0.812 240 L CB 1.270 43.404 42.059 0.124 0.000 1.223 240 L HN 0.612 nan 8.230 nan 0.000 0.421 241 L N 2.396 123.675 121.223 0.095 0.000 2.351 241 L HA -0.269 4.073 4.340 0.002 0.000 0.220 241 L C 2.038 178.981 176.870 0.122 0.000 1.127 241 L CA 1.337 56.229 54.840 0.086 0.000 0.786 241 L CB -0.476 41.636 42.059 0.087 0.000 0.914 241 L HN 0.692 nan 8.230 nan 0.000 0.443 242 Y N 1.452 121.777 120.300 0.042 0.000 2.133 242 Y HA -0.235 4.316 4.550 0.002 0.000 0.287 242 Y C 2.338 178.260 175.900 0.036 0.000 1.134 242 Y CA 1.590 59.720 58.100 0.049 0.000 1.133 242 Y CB -0.283 38.211 38.460 0.056 0.000 0.987 242 Y HN 0.196 nan 8.280 nan 0.000 0.502 243 E N 0.350 120.426 120.200 -0.207 0.000 2.333 243 E HA -0.120 4.232 4.350 0.002 0.000 0.198 243 E C 0.471 176.948 176.600 -0.206 0.000 1.007 243 E CA 0.640 56.860 56.400 -0.300 0.000 0.845 243 E CB -0.041 29.602 29.700 -0.095 0.000 0.766 243 E HN 0.522 nan 8.360 nan 0.000 0.507 244 E N 0.000 120.124 120.200 -0.126 0.000 2.725 244 E HA 0.000 4.351 4.350 0.002 0.000 0.291 244 E CA 0.000 56.348 56.400 -0.087 0.000 0.976 244 E CB 0.000 29.674 29.700 -0.043 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440