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 3a2v_1_C DATA FIRST_RESID 2 DATA SEQUENCE PGSIPLIGER FPEMEVTTDH GVIKLPDHYV SQGKWFVLFS HPADFTPVCT DATA SEQUENCE TEFVSFARRY EDFQRLGVDL IGLSVDSVFS HIKWKEWIER HIGVRIPFPI DATA SEQUENCE IADPQGTVAR RLGLLHAESA THTVRGVFIV DARGVIRTML YYPMELGRLV DATA SEQUENCE DEILRIVKAL KLGDSLKRAV PADWPNNEII GEGLIVPPPT TEDQARARME DATA SEQUENCE SGQYRSLDWW 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 0.000 177.229 177.300 -0.118 0.000 1.155 2 P CA 0.000 63.037 63.100 -0.105 0.000 0.800 2 P CB 0.000 31.652 31.700 -0.080 0.000 0.726 3 G N -0.819 107.892 108.800 -0.148 0.000 2.698 3 G HA2 0.566 4.523 3.960 -0.006 0.000 0.293 3 G HA3 0.566 4.523 3.960 -0.006 0.000 0.293 3 G C -1.340 173.492 174.900 -0.113 0.000 1.437 3 G CA -0.442 44.577 45.100 -0.135 0.000 0.852 3 G HN 0.400 nan 8.290 nan 0.000 0.499 4 S N -0.579 115.081 115.700 -0.067 0.000 2.565 4 S HA 0.664 5.130 4.470 -0.006 0.000 0.274 4 S C 0.243 174.838 174.600 -0.008 0.000 1.309 4 S CA -0.344 57.834 58.200 -0.036 0.000 1.043 4 S CB 0.329 63.516 63.200 -0.021 0.000 0.939 4 S HN 0.735 nan 8.310 nan 0.000 0.504 5 I N 0.558 121.142 120.570 0.024 0.000 2.969 5 I HA 0.699 4.865 4.170 -0.006 0.000 0.307 5 I C -2.855 173.331 176.117 0.114 0.000 1.149 5 I CA -2.929 58.439 61.300 0.114 0.000 1.008 5 I CB 1.404 39.493 38.000 0.149 0.000 1.232 5 I HN 0.330 nan 8.210 nan 0.000 0.435 6 P HA 0.407 nan 4.420 nan 0.000 0.273 6 P C -1.149 176.246 177.300 0.158 0.000 1.250 6 P CA -0.240 62.928 63.100 0.114 0.000 0.793 6 P CB 0.510 32.262 31.700 0.087 0.000 1.011 7 L N 0.323 121.611 121.223 0.108 0.000 2.341 7 L HA 0.473 4.809 4.340 -0.006 0.000 0.267 7 L C 0.375 177.301 176.870 0.094 0.000 1.009 7 L CA -1.246 53.653 54.840 0.098 0.000 0.819 7 L CB 1.343 43.437 42.059 0.059 0.000 1.323 7 L HN 0.258 nan 8.230 nan 0.000 0.425 8 I N 1.997 122.618 120.570 0.085 0.000 2.826 8 I HA -0.038 4.129 4.170 -0.006 0.000 0.295 8 I C 1.355 177.497 176.117 0.041 0.000 1.213 8 I CA 1.465 62.803 61.300 0.063 0.000 1.436 8 I CB 0.238 38.267 38.000 0.048 0.000 1.348 8 I HN 1.004 nan 8.210 nan 0.000 0.570 9 G N 4.116 112.934 108.800 0.029 0.000 2.225 9 G HA2 -0.226 3.730 3.960 -0.006 0.000 0.254 9 G HA3 -0.226 3.730 3.960 -0.006 0.000 0.254 9 G C 0.162 175.072 174.900 0.017 0.000 0.988 9 G CA -0.295 44.814 45.100 0.014 0.000 0.625 9 G HN 0.650 nan 8.290 nan 0.000 0.527 10 E N 0.324 120.543 120.200 0.031 0.000 2.349 10 E HA 0.430 4.776 4.350 -0.006 0.000 0.265 10 E C 0.609 177.232 176.600 0.038 0.000 1.064 10 E CA -0.770 55.647 56.400 0.029 0.000 0.886 10 E CB 0.923 30.640 29.700 0.029 0.000 1.036 10 E HN 0.318 nan 8.360 nan 0.000 0.413 11 R N 2.055 122.577 120.500 0.037 0.000 2.442 11 R HA 0.048 4.384 4.340 -0.006 0.000 0.291 11 R C -0.478 175.881 176.300 0.097 0.000 1.069 11 R CA -0.312 55.828 56.100 0.067 0.000 1.022 11 R CB 0.266 30.601 30.300 0.058 0.000 0.976 11 R HN 0.422 nan 8.270 nan 0.000 0.443 12 F N 6.895 126.852 119.950 0.011 0.000 2.623 12 F HA 0.058 4.581 4.527 -0.006 0.000 0.383 12 F C -1.665 174.149 175.800 0.024 0.000 1.077 12 F CA -1.166 56.845 58.000 0.018 0.000 1.268 12 F CB 0.414 39.462 39.000 0.079 0.000 1.053 12 F HN 0.519 nan 8.300 nan 0.000 0.571 13 P HA -0.091 nan 4.420 nan 0.000 0.261 13 P C -0.821 176.449 177.300 -0.049 0.000 1.183 13 P CA 0.356 63.281 63.100 -0.292 0.000 0.761 13 P CB 0.304 31.730 31.700 -0.457 0.000 0.785 14 E N 3.633 123.851 120.200 0.031 0.000 2.366 14 E HA 0.226 4.572 4.350 -0.006 0.000 0.266 14 E C -0.037 176.597 176.600 0.055 0.000 1.015 14 E CA 0.223 56.673 56.400 0.084 0.000 0.906 14 E CB 0.134 29.868 29.700 0.057 0.000 0.979 14 E HN 0.402 nan 8.360 nan 0.000 0.443 15 M N 1.554 121.207 119.600 0.089 0.000 2.490 15 M HA 0.422 4.898 4.480 -0.006 0.000 0.286 15 M C -1.242 175.089 176.300 0.052 0.000 1.185 15 M CA -0.997 54.339 55.300 0.059 0.000 0.912 15 M CB 1.877 34.512 32.600 0.058 0.000 1.744 15 M HN 0.040 nan 8.290 nan 0.000 0.494 16 E N 2.513 122.728 120.200 0.024 0.000 2.227 16 E HA 0.578 4.925 4.350 -0.006 0.000 0.282 16 E C -0.846 175.757 176.600 0.004 0.000 1.015 16 E CA -0.390 56.014 56.400 0.006 0.000 0.823 16 E CB 2.544 32.244 29.700 -0.000 0.000 1.081 16 E HN 0.650 nan 8.360 nan 0.000 0.396 17 V N 0.122 120.028 119.914 -0.013 0.000 2.735 17 V HA 0.529 4.645 4.120 -0.006 0.000 0.310 17 V C -0.057 176.018 176.094 -0.031 0.000 1.061 17 V CA -0.845 61.447 62.300 -0.012 0.000 0.913 17 V CB 1.945 33.768 31.823 -0.000 0.000 1.005 17 V HN 0.455 nan 8.190 nan 0.000 0.428 18 T N 3.947 118.488 114.554 -0.022 0.000 2.728 18 T HA 0.588 4.935 4.350 -0.006 0.000 0.296 18 T C 0.380 175.068 174.700 -0.020 0.000 0.940 18 T CA 0.373 62.454 62.100 -0.031 0.000 1.013 18 T CB 0.658 69.504 68.868 -0.037 0.000 0.912 18 T HN 1.246 nan 8.240 nan 0.000 0.484 19 T N -0.608 113.932 114.554 -0.023 0.000 2.938 19 T HA 0.383 4.729 4.350 -0.006 0.000 0.285 19 T C 0.724 175.439 174.700 0.026 0.000 1.028 19 T CA -0.888 61.214 62.100 0.003 0.000 1.005 19 T CB 1.370 70.210 68.868 -0.047 0.000 1.157 19 T HN 0.424 nan 8.240 nan 0.000 0.550 20 D N -1.374 119.068 120.400 0.071 0.000 2.352 20 D HA -0.027 4.609 4.640 -0.006 0.000 0.232 20 D C 0.967 177.397 176.300 0.216 0.000 1.055 20 D CA 0.554 54.613 54.000 0.099 0.000 0.891 20 D CB -0.630 40.254 40.800 0.140 0.000 0.897 20 D HN 0.837 nan 8.370 nan 0.000 0.529 21 H N -0.871 118.185 119.070 -0.024 0.000 2.705 21 H HA 0.420 4.972 4.556 -0.006 0.000 0.269 21 H C 0.883 176.186 175.328 -0.042 0.000 0.998 21 H CA -0.125 55.906 56.048 -0.028 0.000 1.193 21 H CB 1.069 30.819 29.762 -0.020 0.000 1.485 21 H HN 0.300 nan 8.280 nan 0.000 0.521 22 G N 0.610 109.448 108.800 0.063 0.000 2.353 22 G HA2 -0.155 3.801 3.960 -0.006 0.000 0.615 22 G HA3 -0.155 3.801 3.960 -0.006 0.000 0.615 22 G C -1.166 173.714 174.900 -0.034 0.000 1.280 22 G CA -0.720 44.381 45.100 0.002 0.000 1.000 22 G HN 0.047 nan 8.290 nan 0.000 0.516 23 V N 1.023 120.911 119.914 -0.043 0.000 2.583 23 V HA 0.619 4.736 4.120 -0.006 0.000 0.287 23 V C 1.016 177.050 176.094 -0.100 0.000 1.051 23 V CA 0.590 62.854 62.300 -0.059 0.000 1.010 23 V CB 0.646 32.448 31.823 -0.036 0.000 0.988 23 V HN 1.078 nan 8.190 nan 0.000 0.478 24 I N 1.238 121.725 120.570 -0.138 0.000 2.969 24 I HA 0.665 4.831 4.170 -0.006 0.000 0.307 24 I C -0.762 175.280 176.117 -0.126 0.000 1.149 24 I CA -1.180 59.994 61.300 -0.209 0.000 1.008 24 I CB 2.279 39.961 38.000 -0.530 0.000 1.232 24 I HN 0.450 nan 8.210 nan 0.000 0.435 25 K N 4.227 124.576 120.400 -0.086 0.000 2.213 25 K HA 0.651 4.968 4.320 -0.006 0.000 0.270 25 K C -1.480 175.103 176.600 -0.028 0.000 1.002 25 K CA -0.582 55.688 56.287 -0.028 0.000 0.868 25 K CB 1.250 33.751 32.500 0.001 0.000 1.093 25 K HN 0.664 nan 8.250 nan 0.000 0.454 26 L N 6.299 127.536 121.223 0.022 0.000 2.331 26 L HA 0.426 4.762 4.340 -0.006 0.000 0.275 26 L C -1.537 175.459 176.870 0.209 0.000 1.022 26 L CA -2.117 52.754 54.840 0.052 0.000 0.812 26 L CB 1.827 43.929 42.059 0.072 0.000 1.257 26 L HN 0.620 nan 8.230 nan 0.000 0.435 27 P HA 0.009 nan 4.420 nan 0.000 0.249 27 P C 0.203 177.584 177.300 0.135 0.000 1.229 27 P CA 0.249 63.476 63.100 0.212 0.000 0.788 27 P CB 0.303 32.246 31.700 0.404 0.000 1.072 28 D N -0.114 120.337 120.400 0.085 0.000 2.149 28 D HA -0.231 4.405 4.640 -0.006 0.000 0.194 28 D C 1.853 178.137 176.300 -0.026 0.000 1.001 28 D CA 1.419 55.443 54.000 0.040 0.000 0.849 28 D CB -1.321 39.496 40.800 0.028 0.000 0.939 28 D HN 0.341 nan 8.370 nan 0.000 0.449 29 H N -1.147 117.790 119.070 -0.220 0.000 2.390 29 H HA -0.188 4.364 4.556 -0.006 0.000 0.298 29 H C 1.409 176.438 175.328 -0.497 0.000 1.106 29 H CA 1.745 57.541 56.048 -0.420 0.000 1.297 29 H CB -0.128 29.234 29.762 -0.666 0.000 1.375 29 H HN 0.313 nan 8.280 nan 0.000 0.509 30 Y N -1.976 118.285 120.300 -0.065 0.000 2.389 30 Y HA 0.015 4.561 4.550 -0.006 0.000 0.292 30 Y C 2.619 178.536 175.900 0.028 0.000 1.117 30 Y CA 0.526 58.610 58.100 -0.026 0.000 1.195 30 Y CB -0.037 38.446 38.460 0.038 0.000 1.076 30 Y HN 0.007 nan 8.280 nan 0.000 0.548 31 V N -0.376 119.644 119.914 0.176 0.000 2.282 31 V HA -0.338 3.779 4.120 -0.006 0.000 0.249 31 V C 2.146 178.271 176.094 0.050 0.000 1.057 31 V CA 2.389 64.755 62.300 0.111 0.000 1.032 31 V CB -0.862 31.017 31.823 0.094 0.000 0.645 31 V HN 0.368 nan 8.190 nan 0.000 0.447 32 S N -0.623 115.075 115.700 -0.003 0.000 2.419 32 S HA -0.235 4.231 4.470 -0.006 0.000 0.233 32 S C 1.756 176.337 174.600 -0.032 0.000 1.016 32 S CA 1.311 59.491 58.200 -0.033 0.000 0.974 32 S CB -0.288 62.864 63.200 -0.081 0.000 0.786 32 S HN 0.740 nan 8.310 nan 0.000 0.492 33 Q N -0.090 119.692 119.800 -0.030 0.000 2.360 33 Q HA 0.285 4.621 4.340 -0.006 0.000 0.202 33 Q C 1.206 177.244 176.000 0.065 0.000 0.915 33 Q CA 0.259 56.062 55.803 -0.001 0.000 0.943 33 Q CB 0.307 29.034 28.738 -0.018 0.000 1.064 33 Q HN 0.545 nan 8.270 nan 0.000 0.511 34 G N 1.920 110.772 108.800 0.087 0.000 2.198 34 G HA2 -0.244 3.713 3.960 -0.006 0.000 0.260 34 G HA3 -0.244 3.713 3.960 -0.006 0.000 0.260 34 G C -0.188 174.830 174.900 0.197 0.000 1.025 34 G CA 0.169 45.342 45.100 0.122 0.000 0.769 34 G HN 0.032 nan 8.290 nan 0.000 0.507 35 K N -0.867 119.675 120.400 0.237 0.000 2.110 35 K HA 0.476 4.792 4.320 -0.006 0.000 0.263 35 K C 0.202 177.046 176.600 0.407 0.000 0.975 35 K CA -0.846 55.636 56.287 0.326 0.000 0.895 35 K CB 1.029 33.729 32.500 0.332 0.000 1.060 35 K HN 0.169 nan 8.250 nan 0.000 0.448 36 W N 2.452 123.815 121.300 0.105 0.000 2.129 36 W HA 0.304 4.960 4.660 -0.006 0.000 0.349 36 W C 0.474 177.030 176.519 0.061 0.000 1.279 36 W CA -0.165 57.212 57.345 0.053 0.000 1.306 36 W CB 0.093 29.555 29.460 0.002 0.000 1.140 36 W HN 0.492 nan 8.180 nan 0.000 0.613 37 F N -1.180 118.759 119.950 -0.019 0.000 2.613 37 F HA 0.759 5.283 4.527 -0.006 0.000 0.310 37 F C -1.395 174.307 175.800 -0.163 0.000 1.085 37 F CA -1.715 56.115 58.000 -0.283 0.000 0.945 37 F CB 0.710 39.194 39.000 -0.859 0.000 1.298 37 F HN -0.072 nan 8.300 nan 0.000 0.455 38 V N 3.879 123.750 119.914 -0.071 0.000 2.328 38 V HA 0.359 4.476 4.120 -0.006 0.000 0.278 38 V C -0.408 175.698 176.094 0.021 0.000 1.021 38 V CA -0.604 61.648 62.300 -0.080 0.000 0.838 38 V CB 1.281 33.019 31.823 -0.142 0.000 0.999 38 V HN 0.841 nan 8.190 nan 0.000 0.447 39 L N 7.424 128.723 121.223 0.126 0.000 2.276 39 L HA 0.713 5.049 4.340 -0.006 0.000 0.286 39 L C -0.648 176.385 176.870 0.272 0.000 1.061 39 L CA -0.229 54.715 54.840 0.173 0.000 0.807 39 L CB 0.628 42.814 42.059 0.211 0.000 1.177 39 L HN 0.690 nan 8.230 nan 0.000 0.429 40 F N 2.616 122.543 119.950 -0.039 0.000 2.603 40 F HA 0.857 5.381 4.527 -0.005 0.000 0.317 40 F C -0.572 175.281 175.800 0.089 0.000 1.066 40 F CA -0.679 57.316 58.000 -0.008 0.000 0.941 40 F CB 1.464 40.345 39.000 -0.198 0.000 1.291 40 F HN 0.427 nan 8.300 nan 0.000 0.472 41 S N 0.603 116.408 115.700 0.177 0.000 2.638 41 S HA 0.748 5.215 4.470 -0.006 0.000 0.302 41 S C -1.406 173.377 174.600 0.305 0.000 1.096 41 S CA -0.563 57.717 58.200 0.133 0.000 0.953 41 S CB 1.717 65.013 63.200 0.161 0.000 1.107 41 S HN 1.214 nan 8.310 nan 0.000 0.503 42 H N -1.208 117.965 119.070 0.170 0.000 2.996 42 H HA 0.468 5.020 4.556 -0.006 0.000 0.368 42 H C -3.017 172.384 175.328 0.121 0.000 1.185 42 H CA -1.863 54.318 56.048 0.221 0.000 1.160 42 H CB 1.059 31.059 29.762 0.397 0.000 1.820 42 H HN 0.377 nan 8.280 nan 0.000 0.547 43 P HA 0.009 nan 4.420 nan 0.000 0.216 43 P C 0.125 177.268 177.300 -0.261 0.000 1.153 43 P CA 1.683 64.754 63.100 -0.049 0.000 0.848 43 P CB 0.377 32.074 31.700 -0.006 0.000 0.787 44 A N -0.678 122.001 122.820 -0.235 0.000 2.512 44 A HA 0.380 4.696 4.320 -0.006 0.000 0.294 44 A C -1.186 176.167 177.584 -0.384 0.000 1.054 44 A CA -0.664 51.162 52.037 -0.351 0.000 0.756 44 A CB 0.604 19.284 19.000 -0.534 0.000 1.293 44 A HN -0.175 nan 8.150 nan 0.000 0.395 45 D N 0.670 120.723 120.400 -0.579 0.000 2.443 45 D HA 0.298 4.934 4.640 -0.006 0.000 0.234 45 D C 0.486 176.177 176.300 -1.016 0.000 1.172 45 D CA 1.024 54.158 54.000 -1.443 0.000 0.878 45 D CB -0.220 40.051 40.800 -0.882 0.000 1.204 45 D HN 0.590 nan 8.370 nan 0.000 0.453 46 F N -1.820 117.223 119.950 -1.512 0.000 3.091 46 F HA -0.267 4.256 4.527 -0.006 0.000 0.288 46 F C 0.684 176.234 175.800 -0.416 0.000 0.907 46 F CA 0.820 58.411 58.000 -0.681 0.000 1.028 46 F CB -1.910 36.803 39.000 -0.477 0.000 1.022 46 F HN 0.315 nan 8.300 nan 0.000 0.665 47 T N -3.127 111.279 114.554 -0.247 0.000 2.907 47 T HA 0.583 4.929 4.350 -0.006 0.000 0.292 47 T C -1.509 173.208 174.700 0.029 0.000 1.043 47 T CA -1.522 60.524 62.100 -0.089 0.000 1.003 47 T CB 3.023 71.830 68.868 -0.102 0.000 1.084 47 T HN -0.205 nan 8.240 nan 0.000 0.483 48 P HA 0.006 nan 4.420 nan 0.000 0.217 48 P C 1.688 179.074 177.300 0.144 0.000 1.154 48 P CA 0.480 63.639 63.100 0.097 0.000 0.841 48 P CB -0.093 31.648 31.700 0.069 0.000 0.788 49 V N 0.610 120.602 119.914 0.130 0.000 2.343 49 V HA -0.243 3.874 4.120 -0.006 0.000 0.247 49 V C 2.935 179.164 176.094 0.225 0.000 1.051 49 V CA 2.029 64.419 62.300 0.150 0.000 1.036 49 V CB -1.620 30.281 31.823 0.129 0.000 0.654 49 V HN 0.154 nan 8.190 nan 0.000 0.451 50 C N -0.122 119.342 119.300 0.274 0.000 2.398 50 C HA -0.214 4.243 4.460 -0.006 0.000 0.276 50 C C 2.980 178.312 174.990 0.570 0.000 1.222 50 C CA 1.844 61.121 59.018 0.432 0.000 1.746 50 C CB -1.459 26.499 27.740 0.363 0.000 2.039 50 C HN 0.627 nan 8.230 nan 0.000 0.470 51 T N 0.966 115.825 114.554 0.508 0.000 2.746 51 T HA -0.188 4.158 4.350 -0.006 0.000 0.267 51 T C 1.927 176.784 174.700 0.261 0.000 1.039 51 T CA 2.325 64.656 62.100 0.384 0.000 1.142 51 T CB -0.680 68.389 68.868 0.334 0.000 0.866 51 T HN 0.851 nan 8.240 nan 0.000 0.444 52 T N 0.915 115.608 114.554 0.231 0.000 2.833 52 T HA -0.098 4.249 4.350 -0.006 0.000 0.269 52 T C 1.739 176.530 174.700 0.151 0.000 1.054 52 T CA 1.271 63.470 62.100 0.164 0.000 1.135 52 T CB -0.347 68.593 68.868 0.121 0.000 0.869 52 T HN 0.481 nan 8.240 nan 0.000 0.466 53 E N 0.112 120.439 120.200 0.212 0.000 2.072 53 E HA 0.050 4.396 4.350 -0.006 0.000 0.190 53 E C 1.835 178.582 176.600 0.245 0.000 0.982 53 E CA 0.824 57.319 56.400 0.159 0.000 0.803 53 E CB -0.266 29.563 29.700 0.215 0.000 0.755 53 E HN 0.505 nan 8.360 nan 0.000 0.453 54 F N 0.716 120.804 119.950 0.229 0.000 2.126 54 F HA -0.222 4.301 4.527 -0.005 0.000 0.299 54 F C 2.328 178.223 175.800 0.157 0.000 1.096 54 F CA 0.887 59.016 58.000 0.215 0.000 1.255 54 F CB -0.498 38.402 39.000 -0.166 0.000 0.997 54 F HN -0.120 nan 8.300 nan 0.000 0.479 55 V N -1.369 118.675 119.914 0.218 0.000 2.407 55 V HA -0.295 3.822 4.120 -0.006 0.000 0.248 55 V C 2.484 178.642 176.094 0.106 0.000 1.055 55 V CA 2.033 64.409 62.300 0.127 0.000 1.049 55 V CB -0.822 31.058 31.823 0.094 0.000 0.662 55 V HN 0.402 nan 8.190 nan 0.000 0.455 56 S N -0.738 114.996 115.700 0.056 0.000 2.355 56 S HA -0.137 4.330 4.470 -0.006 0.000 0.222 56 S C 1.886 176.436 174.600 -0.083 0.000 1.031 56 S CA 1.444 59.605 58.200 -0.064 0.000 0.993 56 S CB -0.397 62.686 63.200 -0.195 0.000 0.859 56 S HN 0.516 nan 8.310 nan 0.000 0.453 57 F N 1.822 121.731 119.950 -0.069 0.000 2.134 57 F HA -0.039 4.484 4.527 -0.006 0.000 0.299 57 F C 2.638 178.525 175.800 0.146 0.000 1.097 57 F CA 1.047 58.987 58.000 -0.100 0.000 1.264 57 F CB -0.521 38.238 39.000 -0.402 0.000 1.001 57 F HN 0.299 nan 8.300 nan 0.000 0.479 58 A N -0.084 122.998 122.820 0.436 0.000 1.933 58 A HA -0.228 4.089 4.320 -0.006 0.000 0.218 58 A C 2.085 179.822 177.584 0.254 0.000 1.175 58 A CA 1.753 54.001 52.037 0.351 0.000 0.628 58 A CB -0.739 18.373 19.000 0.186 0.000 0.814 58 A HN 0.316 nan 8.150 nan 0.000 0.444 59 R N -0.206 120.395 120.500 0.168 0.000 2.105 59 R HA -0.073 4.263 4.340 -0.006 0.000 0.239 59 R C 1.762 178.144 176.300 0.136 0.000 1.135 59 R CA 1.774 57.944 56.100 0.116 0.000 0.967 59 R CB -0.229 30.104 30.300 0.054 0.000 0.861 59 R HN 0.463 nan 8.270 nan 0.000 0.442 60 R N -1.117 119.481 120.500 0.164 0.000 2.359 60 R HA 0.024 4.361 4.340 -0.006 0.000 0.231 60 R C 1.031 177.528 176.300 0.329 0.000 0.913 60 R CA 0.035 56.224 56.100 0.147 0.000 1.075 60 R CB -0.008 30.328 30.300 0.060 0.000 1.087 60 R HN 0.258 nan 8.270 nan 0.000 0.515 61 Y N 2.020 122.463 120.300 0.239 0.000 2.128 61 Y HA -0.274 4.273 4.550 -0.006 0.000 0.284 61 Y C 2.266 178.297 175.900 0.218 0.000 1.154 61 Y CA 1.958 60.218 58.100 0.266 0.000 1.149 61 Y CB 0.016 38.621 38.460 0.243 0.000 0.976 61 Y HN 0.106 nan 8.280 nan 0.000 0.505 62 E N -0.303 119.981 120.200 0.139 0.000 2.085 62 E HA -0.249 4.097 4.350 -0.006 0.000 0.194 62 E C 1.572 178.158 176.600 -0.024 0.000 0.994 62 E CA 1.659 58.070 56.400 0.018 0.000 0.801 62 E CB -0.185 29.566 29.700 0.084 0.000 0.743 62 E HN 0.508 nan 8.360 nan 0.000 0.453 63 D N -0.253 120.136 120.400 -0.018 0.000 2.117 63 D HA -0.148 4.488 4.640 -0.006 0.000 0.197 63 D C 1.706 177.891 176.300 -0.193 0.000 0.987 63 D CA 0.969 54.905 54.000 -0.107 0.000 0.829 63 D CB -0.422 40.256 40.800 -0.203 0.000 0.961 63 D HN 0.261 nan 8.370 nan 0.000 0.460 64 F N 1.040 120.899 119.950 -0.152 0.000 2.163 64 F HA -0.102 4.421 4.527 -0.005 0.000 0.297 64 F C 2.633 178.322 175.800 -0.185 0.000 1.094 64 F CA 0.675 58.571 58.000 -0.172 0.000 1.290 64 F CB -0.036 38.866 39.000 -0.164 0.000 1.017 64 F HN -0.144 nan 8.300 nan 0.000 0.483 65 Q N 0.383 120.136 119.800 -0.078 0.000 2.096 65 Q HA -0.193 4.144 4.340 -0.006 0.000 0.204 65 Q C 2.301 178.266 176.000 -0.058 0.000 0.982 65 Q CA 1.420 57.141 55.803 -0.136 0.000 0.850 65 Q CB -0.536 28.042 28.738 -0.266 0.000 0.901 65 Q HN 0.441 nan 8.270 nan 0.000 0.422 66 R N 0.184 120.652 120.500 -0.053 0.000 2.127 66 R HA -0.062 4.275 4.340 -0.006 0.000 0.238 66 R C 2.216 178.491 176.300 -0.041 0.000 1.134 66 R CA 0.807 56.886 56.100 -0.035 0.000 0.975 66 R CB -0.216 30.067 30.300 -0.028 0.000 0.865 66 R HN 0.231 nan 8.270 nan 0.000 0.447 67 L N -0.426 120.761 121.223 -0.061 0.000 2.554 67 L HA 0.131 4.468 4.340 -0.006 0.000 0.226 67 L C 0.914 177.729 176.870 -0.092 0.000 1.137 67 L CA 0.346 55.127 54.840 -0.098 0.000 0.863 67 L CB 0.072 42.039 42.059 -0.152 0.000 0.985 67 L HN 0.424 nan 8.230 nan 0.000 0.451 68 G N 0.883 109.668 108.800 -0.025 0.000 2.225 68 G HA2 -0.221 3.736 3.960 -0.006 0.000 0.264 68 G HA3 -0.221 3.736 3.960 -0.006 0.000 0.264 68 G C -0.211 174.739 174.900 0.084 0.000 1.060 68 G CA 0.057 45.176 45.100 0.032 0.000 0.833 68 G HN 0.122 nan 8.290 nan 0.000 0.498 69 V N 0.551 120.515 119.914 0.083 0.000 2.444 69 V HA 0.465 4.582 4.120 -0.006 0.000 0.294 69 V C -0.174 175.974 176.094 0.091 0.000 1.022 69 V CA -1.177 61.212 62.300 0.148 0.000 0.850 69 V CB 1.825 33.781 31.823 0.222 0.000 0.992 69 V HN 0.279 nan 8.190 nan 0.000 0.426 70 D N 3.445 123.881 120.400 0.059 0.000 2.312 70 D HA 0.615 5.251 4.640 -0.006 0.000 0.248 70 D C -0.430 175.762 176.300 -0.182 0.000 1.086 70 D CA -0.093 53.901 54.000 -0.011 0.000 0.948 70 D CB 2.040 42.877 40.800 0.061 0.000 1.162 70 D HN 0.304 nan 8.370 nan 0.000 0.446 71 L N 1.510 122.614 121.223 -0.197 0.000 2.346 71 L HA 0.613 4.949 4.340 -0.006 0.000 0.274 71 L C -0.304 176.431 176.870 -0.225 0.000 1.007 71 L CA -0.808 53.780 54.840 -0.419 0.000 0.818 71 L CB 2.200 43.700 42.059 -0.932 0.000 1.284 71 L HN 0.202 nan 8.230 nan 0.000 0.424 72 I N 1.014 121.456 120.570 -0.214 0.000 2.610 72 I HA 0.573 4.740 4.170 -0.006 0.000 0.289 72 I C -0.026 175.901 176.117 -0.317 0.000 1.163 72 I CA -0.154 61.070 61.300 -0.127 0.000 1.044 72 I CB 1.834 39.770 38.000 -0.107 0.000 1.251 72 I HN 0.636 nan 8.210 nan 0.000 0.424 73 G N 5.961 114.555 108.800 -0.344 0.000 2.557 73 G HA2 0.648 4.604 3.960 -0.006 0.000 0.292 73 G HA3 0.648 4.604 3.960 -0.006 0.000 0.292 73 G C -1.540 173.204 174.900 -0.259 0.000 1.237 73 G CA -0.453 44.234 45.100 -0.688 0.000 0.978 73 G HN 0.590 nan 8.290 nan 0.000 0.498 74 L N 0.111 121.244 121.223 -0.150 0.000 2.641 74 L HA 0.637 4.973 4.340 -0.006 0.000 0.261 74 L C -0.275 176.554 176.870 -0.068 0.000 0.926 74 L CA -0.363 54.458 54.840 -0.032 0.000 0.917 74 L CB 1.599 43.655 42.059 -0.005 0.000 1.361 74 L HN 1.017 nan 8.230 nan 0.000 0.417 75 S N 2.247 117.915 115.700 -0.054 0.000 2.671 75 S HA 0.581 5.047 4.470 -0.006 0.000 0.277 75 S C 0.529 175.126 174.600 -0.004 0.000 1.165 75 S CA -0.114 57.975 58.200 -0.185 0.000 0.822 75 S CB 1.230 64.082 63.200 -0.581 0.000 1.150 75 S HN 1.613 nan 8.310 nan 0.000 0.479 76 V N -1.309 118.603 119.914 -0.003 0.000 3.592 76 V HA 0.246 4.362 4.120 -0.006 0.000 0.272 76 V C 0.010 176.108 176.094 0.007 0.000 1.228 76 V CA 0.291 62.606 62.300 0.025 0.000 1.173 76 V CB -1.499 30.351 31.823 0.046 0.000 0.873 76 V HN 0.700 nan 8.190 nan 0.000 0.476 77 D N 1.963 122.358 120.400 -0.008 0.000 2.354 77 D HA 0.313 4.949 4.640 -0.006 0.000 0.247 77 D C 0.631 176.769 176.300 -0.270 0.000 1.138 77 D CA 0.660 54.611 54.000 -0.081 0.000 0.958 77 D CB 1.726 42.500 40.800 -0.043 0.000 1.144 77 D HN 0.567 nan 8.370 nan 0.000 0.458 78 S N -0.936 114.624 115.700 -0.232 0.000 2.614 78 S HA 0.095 4.561 4.470 -0.006 0.000 0.265 78 S C 1.542 175.812 174.600 -0.549 0.000 1.303 78 S CA -0.537 57.510 58.200 -0.254 0.000 1.000 78 S CB 1.178 64.409 63.200 0.051 0.000 0.935 78 S HN 0.360 nan 8.310 nan 0.000 0.551 79 V N -0.803 118.783 119.914 -0.546 0.000 2.490 79 V HA -0.082 4.034 4.120 -0.006 0.000 0.250 79 V C 1.823 177.657 176.094 -0.434 0.000 1.061 79 V CA 1.484 63.471 62.300 -0.521 0.000 1.064 79 V CB -1.685 29.831 31.823 -0.512 0.000 0.670 79 V HN 0.812 nan 8.190 nan 0.000 0.461 80 F N 1.577 121.506 119.950 -0.035 0.000 2.113 80 F HA -0.080 4.444 4.527 -0.004 0.000 0.297 80 F C 3.061 178.908 175.800 0.079 0.000 1.103 80 F CA 1.835 59.852 58.000 0.028 0.000 1.248 80 F CB -1.140 37.869 39.000 0.016 0.000 0.999 80 F HN 0.219 nan 8.300 nan 0.000 0.475 81 S N -0.489 115.330 115.700 0.198 0.000 2.359 81 S HA -0.241 4.226 4.470 -0.006 0.000 0.224 81 S C 2.102 176.879 174.600 0.294 0.000 1.035 81 S CA 1.669 60.008 58.200 0.231 0.000 1.018 81 S CB -0.495 62.774 63.200 0.116 0.000 0.876 81 S HN 0.367 nan 8.310 nan 0.000 0.448 82 H N 1.348 120.488 119.070 0.117 0.000 2.319 82 H HA -0.047 4.506 4.556 -0.005 0.000 0.297 82 H C 2.157 177.553 175.328 0.113 0.000 1.097 82 H CA 1.811 57.928 56.048 0.115 0.000 1.285 82 H CB -0.883 28.904 29.762 0.041 0.000 1.368 82 H HN 0.462 nan 8.280 nan 0.000 0.495 83 I N 0.343 121.048 120.570 0.225 0.000 2.252 83 I HA -0.204 3.963 4.170 -0.006 0.000 0.245 83 I C 2.260 178.499 176.117 0.204 0.000 1.102 83 I CA 0.933 62.332 61.300 0.165 0.000 1.385 83 I CB -0.110 37.966 38.000 0.128 0.000 1.064 83 I HN 0.061 nan 8.210 nan 0.000 0.414 84 K N -0.028 120.547 120.400 0.293 0.000 2.097 84 K HA -0.224 4.092 4.320 -0.006 0.000 0.206 84 K C 1.784 178.662 176.600 0.462 0.000 1.049 84 K CA 1.296 57.820 56.287 0.395 0.000 0.933 84 K CB -0.638 32.147 32.500 0.475 0.000 0.717 84 K HN 0.402 nan 8.250 nan 0.000 0.442 85 W N 2.626 123.929 121.300 0.006 0.000 2.379 85 W HA -0.114 4.543 4.660 -0.005 0.000 0.307 85 W C 1.764 178.170 176.519 -0.188 0.000 1.200 85 W CA 1.266 58.298 57.345 -0.522 0.000 1.297 85 W CB -0.233 28.780 29.460 -0.744 0.000 1.140 85 W HN 0.004 nan 8.180 nan 0.000 0.507 86 K N -0.028 120.312 120.400 -0.099 0.000 2.063 86 K HA -0.214 4.103 4.320 -0.006 0.000 0.208 86 K C 1.892 178.460 176.600 -0.054 0.000 1.048 86 K CA 1.981 58.147 56.287 -0.203 0.000 0.928 86 K CB -0.391 32.013 32.500 -0.160 0.000 0.713 86 K HN 0.241 nan 8.250 nan 0.000 0.442 87 E N -0.173 120.071 120.200 0.074 0.000 2.058 87 E HA -0.240 4.106 4.350 -0.006 0.000 0.194 87 E C 1.779 178.478 176.600 0.165 0.000 0.997 87 E CA 1.369 57.836 56.400 0.112 0.000 0.801 87 E CB -0.195 29.608 29.700 0.172 0.000 0.746 87 E HN 0.412 nan 8.360 nan 0.000 0.450 88 W N 1.488 122.861 121.300 0.123 0.000 2.335 88 W HA -0.182 4.474 4.660 -0.006 0.000 0.311 88 W C 1.921 178.517 176.519 0.128 0.000 1.213 88 W CA 1.521 59.007 57.345 0.235 0.000 1.274 88 W CB -0.164 29.488 29.460 0.321 0.000 1.148 88 W HN -0.054 nan 8.180 nan 0.000 0.498 89 I N 0.270 120.976 120.570 0.228 0.000 2.226 89 I HA -0.300 3.867 4.170 -0.006 0.000 0.245 89 I C 2.409 178.453 176.117 -0.122 0.000 1.100 89 I CA 2.007 63.325 61.300 0.029 0.000 1.374 89 I CB -0.813 37.078 38.000 -0.181 0.000 1.057 89 I HN 0.094 nan 8.210 nan 0.000 0.413 90 E N 1.313 121.446 120.200 -0.112 0.000 2.058 90 E HA -0.293 4.053 4.350 -0.006 0.000 0.194 90 E C 2.369 178.869 176.600 -0.167 0.000 0.997 90 E CA 1.437 57.765 56.400 -0.120 0.000 0.801 90 E CB -0.019 29.627 29.700 -0.091 0.000 0.746 90 E HN 0.283 nan 8.360 nan 0.000 0.450 91 R N -0.905 119.471 120.500 -0.206 0.000 2.073 91 R HA -0.098 4.239 4.340 -0.006 0.000 0.229 91 R C 2.198 178.179 176.300 -0.532 0.000 1.120 91 R CA 1.616 57.517 56.100 -0.332 0.000 0.967 91 R CB -0.083 30.018 30.300 -0.332 0.000 0.862 91 R HN 0.365 nan 8.270 nan 0.000 0.436 92 H N -0.841 117.873 119.070 -0.594 0.000 2.520 92 H HA 0.078 4.630 4.556 -0.006 0.000 0.279 92 H C 1.538 176.604 175.328 -0.437 0.000 0.990 92 H CA 0.874 56.514 56.048 -0.680 0.000 1.288 92 H CB 0.714 29.642 29.762 -1.390 0.000 1.446 92 H HN 0.211 nan 8.280 nan 0.000 0.538 93 I N -1.001 119.420 120.570 -0.249 0.000 3.939 93 I HA 0.160 4.326 4.170 -0.006 0.000 0.313 93 I C 1.534 177.595 176.117 -0.094 0.000 1.274 93 I CA 0.895 62.132 61.300 -0.105 0.000 1.301 93 I CB -0.250 37.737 38.000 -0.021 0.000 1.105 93 I HN 0.268 nan 8.210 nan 0.000 0.427 94 G N 2.013 110.738 108.800 -0.125 0.000 2.137 94 G HA2 -0.191 3.765 3.960 -0.006 0.000 0.237 94 G HA3 -0.191 3.765 3.960 -0.006 0.000 0.237 94 G C 0.079 174.938 174.900 -0.068 0.000 1.002 94 G CA 0.180 45.221 45.100 -0.098 0.000 0.702 94 G HN 0.183 nan 8.290 nan 0.000 0.515 95 V N 0.674 120.547 119.914 -0.069 0.000 2.448 95 V HA 0.581 4.697 4.120 -0.006 0.000 0.295 95 V C 0.657 176.702 176.094 -0.083 0.000 1.025 95 V CA -0.983 61.285 62.300 -0.053 0.000 0.859 95 V CB 1.793 33.600 31.823 -0.026 0.000 0.988 95 V HN 0.399 nan 8.190 nan 0.000 0.431 96 R N 4.721 125.174 120.500 -0.079 0.000 2.265 96 R HA 0.451 4.787 4.340 -0.006 0.000 0.319 96 R C -0.874 175.333 176.300 -0.154 0.000 1.006 96 R CA -0.729 55.304 56.100 -0.111 0.000 0.880 96 R CB 0.802 31.050 30.300 -0.088 0.000 1.077 96 R HN 0.525 nan 8.270 nan 0.000 0.454 97 I N 8.416 128.848 120.570 -0.229 0.000 2.363 97 I HA 0.147 4.313 4.170 -0.006 0.000 0.292 97 I C -1.403 174.467 176.117 -0.412 0.000 1.075 97 I CA -2.548 58.525 61.300 -0.378 0.000 1.333 97 I CB 1.077 38.778 38.000 -0.498 0.000 1.415 97 I HN 0.546 nan 8.210 nan 0.000 0.502 98 P HA 0.026 nan 4.420 nan 0.000 0.239 98 P C 0.082 177.300 177.300 -0.136 0.000 1.188 98 P CA 0.473 63.379 63.100 -0.324 0.000 0.794 98 P CB 0.189 31.510 31.700 -0.631 0.000 0.937 99 F N 0.474 120.334 119.950 -0.149 0.000 2.403 99 F HA 0.787 5.311 4.527 -0.006 0.000 0.326 99 F C -2.598 173.010 175.800 -0.321 0.000 1.081 99 F CA -3.738 54.202 58.000 -0.100 0.000 1.041 99 F CB -0.601 38.385 39.000 -0.024 0.000 1.234 99 F HN -0.318 nan 8.300 nan 0.000 0.503 100 P HA 0.334 nan 4.420 nan 0.000 0.274 100 P C -0.823 176.374 177.300 -0.172 0.000 1.231 100 P CA -0.067 62.647 63.100 -0.644 0.000 0.790 100 P CB 1.624 33.016 31.700 -0.513 0.000 0.951 101 I N 2.031 122.496 120.570 -0.174 0.000 2.436 101 I HA 0.354 4.521 4.170 -0.006 0.000 0.289 101 I C 0.580 176.688 176.117 -0.014 0.000 1.010 101 I CA -1.147 60.074 61.300 -0.132 0.000 1.098 101 I CB 1.584 39.336 38.000 -0.413 0.000 1.266 101 I HN 0.145 nan 8.210 nan 0.000 0.434 102 I N 5.001 125.579 120.570 0.014 0.000 2.588 102 I HA 0.231 4.397 4.170 -0.006 0.000 0.283 102 I C 0.722 176.987 176.117 0.246 0.000 1.119 102 I CA 0.147 61.495 61.300 0.081 0.000 1.419 102 I CB 0.834 38.855 38.000 0.034 0.000 1.394 102 I HN 0.643 nan 8.210 nan 0.000 0.562 103 A N 4.544 127.462 122.820 0.162 0.000 2.249 103 A HA 0.381 4.697 4.320 -0.006 0.000 0.314 103 A C -0.262 177.327 177.584 0.008 0.000 1.290 103 A CA -0.305 51.758 52.037 0.044 0.000 0.893 103 A CB 0.321 19.217 19.000 -0.172 0.000 1.165 103 A HN 0.735 nan 8.150 nan 0.000 0.530 104 D N 3.074 123.484 120.400 0.016 0.000 2.963 104 D HA 0.273 4.910 4.640 -0.006 0.000 0.361 104 D C -2.629 173.672 176.300 0.001 0.000 1.317 104 D CA -1.506 52.502 54.000 0.013 0.000 0.832 104 D CB 0.774 41.593 40.800 0.031 0.000 1.135 104 D HN 0.282 nan 8.370 nan 0.000 0.476 105 P HA 0.186 nan 4.420 nan 0.000 0.276 105 P C 0.146 177.443 177.300 -0.006 0.000 1.243 105 P CA 0.250 63.344 63.100 -0.010 0.000 0.768 105 P CB 1.787 33.480 31.700 -0.011 0.000 0.856 106 Q N 3.545 123.340 119.800 -0.009 0.000 3.080 106 Q HA -0.097 4.239 4.340 -0.006 0.000 0.168 106 Q C 0.994 176.991 176.000 -0.005 0.000 0.595 106 Q CA 1.953 57.750 55.803 -0.009 0.000 1.204 106 Q CB -2.314 26.421 28.738 -0.005 0.000 0.830 106 Q HN 0.781 nan 8.270 nan 0.000 1.144 107 G N -0.479 108.322 108.800 0.001 0.000 2.203 107 G HA2 -0.380 3.577 3.960 -0.006 0.000 0.263 107 G HA3 -0.380 3.577 3.960 -0.006 0.000 0.263 107 G C 0.659 175.568 174.900 0.016 0.000 1.012 107 G CA 1.294 46.401 45.100 0.012 0.000 0.749 107 G HN 0.527 nan 8.290 nan 0.000 0.512 108 T N -0.210 114.350 114.554 0.010 0.000 2.708 108 T HA -0.123 4.223 4.350 -0.006 0.000 0.266 108 T C 2.589 177.295 174.700 0.009 0.000 1.037 108 T CA 1.754 63.857 62.100 0.006 0.000 1.146 108 T CB -0.164 68.705 68.868 0.003 0.000 0.865 108 T HN 0.310 nan 8.240 nan 0.000 0.435 109 V N 1.761 121.685 119.914 0.016 0.000 2.307 109 V HA -0.129 3.987 4.120 -0.006 0.000 0.245 109 V C 2.932 179.044 176.094 0.029 0.000 1.045 109 V CA 1.550 63.861 62.300 0.018 0.000 1.024 109 V CB -1.318 30.525 31.823 0.033 0.000 0.651 109 V HN 0.529 nan 8.190 nan 0.000 0.449 110 A N 0.101 122.953 122.820 0.053 0.000 1.917 110 A HA -0.317 3.999 4.320 -0.006 0.000 0.219 110 A C 2.394 180.033 177.584 0.093 0.000 1.182 110 A CA 2.420 54.512 52.037 0.092 0.000 0.633 110 A CB -0.612 18.442 19.000 0.090 0.000 0.819 110 A HN 0.492 nan 8.150 nan 0.000 0.448 111 R N -0.976 119.557 120.500 0.054 0.000 2.081 111 R HA -0.081 4.255 4.340 -0.006 0.000 0.235 111 R C 2.393 178.710 176.300 0.028 0.000 1.131 111 R CA 1.155 57.279 56.100 0.041 0.000 0.960 111 R CB -0.174 30.138 30.300 0.019 0.000 0.856 111 R HN 0.377 nan 8.270 nan 0.000 0.436 112 R N 0.205 120.706 120.500 0.001 0.000 2.120 112 R HA -0.089 4.247 4.340 -0.006 0.000 0.234 112 R C 1.908 178.179 176.300 -0.049 0.000 1.123 112 R CA 1.068 57.143 56.100 -0.041 0.000 0.975 112 R CB -0.189 30.064 30.300 -0.079 0.000 0.866 112 R HN 0.342 nan 8.270 nan 0.000 0.446 113 L N -0.558 120.665 121.223 -0.000 0.000 2.607 113 L HA 0.198 4.535 4.340 -0.006 0.000 0.228 113 L C 0.850 177.928 176.870 0.346 0.000 1.123 113 L CA 0.299 55.181 54.840 0.071 0.000 0.890 113 L CB 0.066 42.110 42.059 -0.025 0.000 1.103 113 L HN 0.300 nan 8.230 nan 0.000 0.468 114 G N 1.103 110.036 108.800 0.221 0.000 2.246 114 G HA2 -0.280 3.677 3.960 -0.006 0.000 0.273 114 G HA3 -0.280 3.677 3.960 -0.006 0.000 0.273 114 G C 0.520 175.638 174.900 0.363 0.000 1.055 114 G CA 0.184 45.410 45.100 0.211 0.000 0.851 114 G HN 0.370 nan 8.290 nan 0.000 0.500 115 L N -1.085 120.357 121.223 0.366 0.000 2.607 115 L HA 0.362 4.698 4.340 -0.006 0.000 0.228 115 L C 1.120 178.191 176.870 0.336 0.000 1.123 115 L CA 0.053 55.135 54.840 0.403 0.000 0.890 115 L CB 0.223 42.485 42.059 0.337 0.000 1.103 115 L HN 0.238 nan 8.230 nan 0.000 0.468 116 L N 0.174 121.580 121.223 0.306 0.000 2.264 116 L HA 0.329 4.665 4.340 -0.006 0.000 0.287 116 L C 0.218 177.250 176.870 0.270 0.000 1.039 116 L CA -0.184 54.794 54.840 0.230 0.000 0.829 116 L CB 0.477 42.604 42.059 0.114 0.000 1.211 116 L HN 0.152 nan 8.230 nan 0.000 0.427 117 H N 1.047 120.138 119.070 0.035 0.000 2.889 117 H HA 0.371 4.923 4.556 -0.006 0.000 0.279 117 H C 0.759 176.092 175.328 0.009 0.000 1.553 117 H CA -0.476 55.576 56.048 0.008 0.000 1.593 117 H CB 1.593 31.359 29.762 0.007 0.000 1.718 117 H HN 0.622 nan 8.280 nan 0.000 0.901 118 A N 0.141 123.032 122.820 0.120 0.000 2.016 118 A HA -0.119 4.197 4.320 -0.006 0.000 0.217 118 A C 2.056 179.679 177.584 0.065 0.000 1.162 118 A CA 1.367 53.438 52.037 0.057 0.000 0.662 118 A CB -0.512 18.504 19.000 0.026 0.000 0.812 118 A HN 0.836 nan 8.150 nan 0.000 0.450 119 E N -0.063 120.191 120.200 0.090 0.000 2.097 119 E HA -0.144 4.203 4.350 -0.006 0.000 0.196 119 E C 0.643 177.285 176.600 0.070 0.000 1.000 119 E CA 1.334 57.779 56.400 0.076 0.000 0.804 119 E CB -0.045 29.706 29.700 0.085 0.000 0.740 119 E HN 0.451 nan 8.360 nan 0.000 0.454 120 S N -2.585 113.162 115.700 0.079 0.000 2.540 120 S HA 0.584 5.050 4.470 -0.006 0.000 0.275 120 S C -0.041 174.585 174.600 0.043 0.000 1.123 120 S CA -0.228 58.011 58.200 0.064 0.000 0.907 120 S CB 1.692 64.950 63.200 0.096 0.000 1.081 120 S HN 0.255 nan 8.310 nan 0.000 0.476 121 A N 2.863 125.687 122.820 0.007 0.000 2.072 121 A HA 0.165 4.481 4.320 -0.006 0.000 0.216 121 A C 1.890 179.443 177.584 -0.052 0.000 1.156 121 A CA 1.575 53.604 52.037 -0.013 0.000 0.701 121 A CB -0.641 18.346 19.000 -0.021 0.000 0.816 121 A HN 0.804 nan 8.150 nan 0.000 0.458 122 T N -1.672 112.813 114.554 -0.116 0.000 3.018 122 T HA 0.178 4.525 4.350 -0.006 0.000 0.246 122 T C 0.385 174.853 174.700 -0.386 0.000 1.026 122 T CA 0.060 61.988 62.100 -0.286 0.000 1.081 122 T CB -0.113 68.493 68.868 -0.437 0.000 0.970 122 T HN 0.495 nan 8.240 nan 0.000 0.475 123 H N 1.699 120.777 119.070 0.013 0.000 2.621 123 H HA 0.421 4.974 4.556 -0.006 0.000 0.360 123 H C 0.177 175.523 175.328 0.029 0.000 1.163 123 H CA -0.351 55.700 56.048 0.005 0.000 1.194 123 H CB 1.460 31.219 29.762 -0.006 0.000 1.649 123 H HN 0.323 nan 8.280 nan 0.000 0.532 124 T N -1.053 113.593 114.554 0.154 0.000 2.860 124 T HA 0.330 4.677 4.350 -0.006 0.000 0.299 124 T C 1.107 175.878 174.700 0.119 0.000 1.045 124 T CA -0.747 61.430 62.100 0.128 0.000 1.071 124 T CB 0.485 69.422 68.868 0.116 0.000 0.985 124 T HN 0.412 nan 8.240 nan 0.000 0.537 125 V N 0.364 120.330 119.914 0.086 0.000 3.697 125 V HA 0.400 4.516 4.120 -0.006 0.000 0.285 125 V C 0.627 176.800 176.094 0.132 0.000 1.041 125 V CA -1.098 61.234 62.300 0.054 0.000 1.045 125 V CB -0.234 31.507 31.823 -0.137 0.000 1.227 125 V HN 0.891 nan 8.190 nan 0.000 0.448 126 R N 1.135 121.731 120.500 0.160 0.000 3.171 126 R HA 0.460 4.797 4.340 -0.006 0.000 0.241 126 R C 0.365 176.767 176.300 0.171 0.000 1.421 126 R CA 0.218 56.443 56.100 0.209 0.000 1.444 126 R CB 0.316 30.748 30.300 0.221 0.000 1.247 126 R HN 0.994 nan 8.270 nan 0.000 0.636 127 G N 0.543 109.426 108.800 0.139 0.000 2.476 127 G HA2 0.448 4.404 3.960 -0.006 0.000 0.286 127 G HA3 0.448 4.404 3.960 -0.006 0.000 0.286 127 G C -0.615 174.263 174.900 -0.036 0.000 1.177 127 G CA -0.286 44.772 45.100 -0.071 0.000 0.870 127 G HN 0.207 nan 8.290 nan 0.000 0.528 128 V N 0.914 120.640 119.914 -0.314 0.000 2.612 128 V HA 0.438 4.555 4.120 -0.006 0.000 0.301 128 V C -1.311 174.579 176.094 -0.340 0.000 1.059 128 V CA -0.639 61.588 62.300 -0.122 0.000 0.886 128 V CB 1.439 33.226 31.823 -0.060 0.000 1.007 128 V HN 0.596 nan 8.190 nan 0.000 0.426 129 F N 4.590 124.538 119.950 -0.002 0.000 2.449 129 F HA 0.644 5.167 4.527 -0.006 0.000 0.342 129 F C 0.080 175.827 175.800 -0.090 0.000 1.127 129 F CA -0.637 57.358 58.000 -0.008 0.000 0.975 129 F CB 1.651 40.724 39.000 0.121 0.000 1.146 129 F HN 0.255 nan 8.300 nan 0.000 0.444 130 I N 4.447 125.053 120.570 0.059 0.000 2.315 130 I HA 0.441 4.607 4.170 -0.006 0.000 0.291 130 I C -0.828 175.221 176.117 -0.114 0.000 1.006 130 I CA -0.667 60.636 61.300 0.005 0.000 1.265 130 I CB 1.140 39.202 38.000 0.102 0.000 1.387 130 I HN 0.216 nan 8.210 nan 0.000 0.475 131 V N 5.421 125.109 119.914 -0.377 0.000 2.531 131 V HA 0.277 4.394 4.120 -0.006 0.000 0.301 131 V C -0.320 175.370 176.094 -0.674 0.000 1.034 131 V CA -0.827 61.101 62.300 -0.620 0.000 0.865 131 V CB 1.813 32.880 31.823 -1.260 0.000 0.995 131 V HN 0.783 nan 8.190 nan 0.000 0.424 132 D N 4.354 124.218 120.400 -0.894 0.000 2.447 132 D HA 0.389 5.025 4.640 -0.006 0.000 0.265 132 D C 1.059 176.812 176.300 -0.912 0.000 1.250 132 D CA -0.070 52.908 54.000 -1.702 0.000 1.046 132 D CB 1.367 41.085 40.800 -1.803 0.000 1.095 132 D HN 0.502 nan 8.370 nan 0.000 0.555 133 A N -0.648 121.655 122.820 -0.861 0.000 2.235 133 A HA -0.012 4.304 4.320 -0.006 0.000 0.208 133 A C 1.790 179.307 177.584 -0.111 0.000 1.172 133 A CA 0.313 52.223 52.037 -0.213 0.000 0.786 133 A CB -0.508 18.516 19.000 0.040 0.000 0.804 133 A HN 0.505 nan 8.150 nan 0.000 0.479 134 R N -1.282 119.107 120.500 -0.184 0.000 2.317 134 R HA 0.232 4.568 4.340 -0.006 0.000 0.208 134 R C 1.192 177.461 176.300 -0.052 0.000 0.914 134 R CA 0.515 56.563 56.100 -0.088 0.000 1.060 134 R CB 0.116 30.362 30.300 -0.090 0.000 1.015 134 R HN 0.588 nan 8.270 nan 0.000 0.498 135 G N 0.902 109.660 108.800 -0.069 0.000 2.141 135 G HA2 -0.239 3.717 3.960 -0.006 0.000 0.242 135 G HA3 -0.239 3.717 3.960 -0.006 0.000 0.242 135 G C 0.065 174.964 174.900 -0.002 0.000 0.982 135 G CA -0.073 45.043 45.100 0.027 0.000 0.662 135 G HN 0.132 nan 8.290 nan 0.000 0.527 136 V N 1.820 121.667 119.914 -0.113 0.000 2.439 136 V HA 0.484 4.601 4.120 -0.006 0.000 0.282 136 V C 1.164 177.194 176.094 -0.106 0.000 1.039 136 V CA -0.760 61.493 62.300 -0.079 0.000 0.913 136 V CB 1.583 33.346 31.823 -0.101 0.000 0.983 136 V HN 0.315 nan 8.190 nan 0.000 0.460 137 I N 6.170 126.744 120.570 0.007 0.000 2.598 137 I HA 0.173 4.340 4.170 -0.006 0.000 0.284 137 I C 1.228 177.350 176.117 0.008 0.000 1.140 137 I CA 0.070 61.400 61.300 0.051 0.000 1.420 137 I CB 0.466 38.578 38.000 0.187 0.000 1.387 137 I HN 0.628 nan 8.210 nan 0.000 0.553 138 R N 3.205 123.701 120.500 -0.007 0.000 2.287 138 R HA 0.305 4.641 4.340 -0.006 0.000 0.197 138 R C -0.105 176.220 176.300 0.042 0.000 0.900 138 R CA 0.348 56.453 56.100 0.008 0.000 1.052 138 R CB 0.601 30.908 30.300 0.012 0.000 1.117 138 R HN 0.551 nan 8.270 nan 0.000 0.568 139 T N 0.841 115.420 114.554 0.042 0.000 2.942 139 T HA 0.538 4.884 4.350 -0.006 0.000 0.327 139 T C -1.020 173.658 174.700 -0.037 0.000 1.360 139 T CA -0.502 61.611 62.100 0.021 0.000 1.055 139 T CB 2.465 71.356 68.868 0.037 0.000 1.261 139 T HN -0.126 nan 8.240 nan 0.000 0.485 140 M N 3.178 122.721 119.600 -0.095 0.000 2.326 140 M HA 0.587 5.064 4.480 -0.006 0.000 0.292 140 M C -1.566 174.553 176.300 -0.302 0.000 1.081 140 M CA -0.692 54.413 55.300 -0.324 0.000 0.919 140 M CB 2.134 34.545 32.600 -0.315 0.000 1.634 140 M HN 0.310 nan 8.290 nan 0.000 0.451 141 L N 2.720 123.666 121.223 -0.463 0.000 2.386 141 L HA 0.584 4.920 4.340 -0.006 0.000 0.271 141 L C -1.628 174.982 176.870 -0.433 0.000 0.993 141 L CA -0.796 53.915 54.840 -0.215 0.000 0.819 141 L CB 1.717 43.821 42.059 0.076 0.000 1.294 141 L HN 0.604 nan 8.230 nan 0.000 0.414 142 Y N 1.711 122.043 120.300 0.053 0.000 2.555 142 Y HA 0.462 5.008 4.550 -0.006 0.000 0.326 142 Y C -0.602 175.327 175.900 0.049 0.000 0.984 142 Y CA -0.593 57.528 58.100 0.036 0.000 1.298 142 Y CB 0.940 39.394 38.460 -0.009 0.000 1.094 142 Y HN 0.322 nan 8.280 nan 0.000 0.500 143 Y N 4.601 124.937 120.300 0.061 0.000 2.403 143 Y HA 0.490 5.036 4.550 -0.006 0.000 0.323 143 Y C -2.087 173.844 175.900 0.051 0.000 1.226 143 Y CA -2.580 55.553 58.100 0.055 0.000 1.235 143 Y CB 1.010 39.498 38.460 0.047 0.000 1.248 143 Y HN 0.328 nan 8.280 nan 0.000 0.489 144 P HA 0.168 nan 4.420 nan 0.000 0.284 144 P C -0.031 177.351 177.300 0.137 0.000 1.287 144 P CA -0.640 62.531 63.100 0.119 0.000 0.824 144 P CB 1.130 32.878 31.700 0.080 0.000 1.180 145 M N -0.104 119.561 119.600 0.108 0.000 2.202 145 M HA -0.138 4.339 4.480 -0.006 0.000 0.262 145 M C 1.335 177.698 176.300 0.104 0.000 1.063 145 M CA 1.955 57.320 55.300 0.108 0.000 1.097 145 M CB -1.509 31.144 32.600 0.088 0.000 1.382 145 M HN 0.283 nan 8.290 nan 0.000 0.413 146 E N 1.022 121.278 120.200 0.094 0.000 2.489 146 E HA 0.103 4.449 4.350 -0.006 0.000 0.193 146 E C -0.285 176.371 176.600 0.095 0.000 1.057 146 E CA 0.152 56.602 56.400 0.082 0.000 0.866 146 E CB 0.016 29.754 29.700 0.064 0.000 0.916 146 E HN 0.543 nan 8.360 nan 0.000 0.500 147 L N 0.985 122.285 121.223 0.129 0.000 2.457 147 L HA 0.541 4.878 4.340 -0.006 0.000 0.266 147 L C -0.161 176.817 176.870 0.180 0.000 0.979 147 L CA -0.447 54.485 54.840 0.155 0.000 0.857 147 L CB 1.764 43.932 42.059 0.182 0.000 1.213 147 L HN 0.027 nan 8.230 nan 0.000 0.418 148 G N 3.704 112.572 108.800 0.114 0.000 2.544 148 G HA2 0.299 4.255 3.960 -0.006 0.000 0.242 148 G HA3 0.299 4.255 3.960 -0.006 0.000 0.242 148 G C -0.032 174.839 174.900 -0.048 0.000 1.247 148 G CA -0.494 44.635 45.100 0.048 0.000 0.840 148 G HN 0.713 nan 8.290 nan 0.000 0.578 149 R N -0.557 119.791 120.500 -0.254 0.000 2.707 149 R HA 0.251 4.588 4.340 -0.006 0.000 0.270 149 R C -0.283 175.827 176.300 -0.317 0.000 1.083 149 R CA -0.647 55.117 56.100 -0.560 0.000 1.182 149 R CB 0.573 30.461 30.300 -0.688 0.000 1.084 149 R HN 0.330 nan 8.270 nan 0.000 0.528 150 L N 2.615 123.668 121.223 -0.284 0.000 2.287 150 L HA 0.138 4.474 4.340 -0.006 0.000 0.280 150 L C 0.465 177.175 176.870 -0.267 0.000 1.055 150 L CA 0.123 54.851 54.840 -0.186 0.000 0.863 150 L CB 1.403 43.423 42.059 -0.065 0.000 1.245 150 L HN 0.528 nan 8.230 nan 0.000 0.432 151 V N 3.063 122.756 119.914 -0.368 0.000 2.515 151 V HA -0.171 3.946 4.120 -0.006 0.000 0.250 151 V C 1.627 177.509 176.094 -0.353 0.000 1.058 151 V CA 1.594 63.589 62.300 -0.508 0.000 1.064 151 V CB -0.638 30.699 31.823 -0.811 0.000 0.675 151 V HN 0.732 nan 8.190 nan 0.000 0.461 152 D N 0.089 120.326 120.400 -0.272 0.000 2.218 152 D HA -0.188 4.448 4.640 -0.006 0.000 0.204 152 D C 2.166 178.354 176.300 -0.187 0.000 0.976 152 D CA 1.371 55.224 54.000 -0.245 0.000 0.853 152 D CB 0.023 40.750 40.800 -0.122 0.000 0.939 152 D HN 0.533 nan 8.370 nan 0.000 0.481 153 E N 0.957 121.083 120.200 -0.125 0.000 2.150 153 E HA -0.086 4.260 4.350 -0.006 0.000 0.193 153 E C 2.084 178.642 176.600 -0.070 0.000 0.985 153 E CA 0.513 56.879 56.400 -0.058 0.000 0.814 153 E CB -0.281 29.412 29.700 -0.011 0.000 0.752 153 E HN 0.298 nan 8.360 nan 0.000 0.466 154 I N 0.020 120.523 120.570 -0.111 0.000 2.252 154 I HA -0.245 3.921 4.170 -0.006 0.000 0.245 154 I C 2.260 178.319 176.117 -0.096 0.000 1.102 154 I CA 0.796 62.073 61.300 -0.038 0.000 1.385 154 I CB -0.245 37.774 38.000 0.032 0.000 1.064 154 I HN 0.153 nan 8.210 nan 0.000 0.414 155 L N 0.246 121.251 121.223 -0.364 0.000 2.017 155 L HA -0.228 4.108 4.340 -0.006 0.000 0.208 155 L C 2.826 179.444 176.870 -0.420 0.000 1.073 155 L CA 1.359 55.722 54.840 -0.795 0.000 0.745 155 L CB -0.556 40.565 42.059 -1.564 0.000 0.894 155 L HN 0.207 nan 8.230 nan 0.000 0.432 156 R N 0.498 120.907 120.500 -0.152 0.000 2.083 156 R HA -0.201 4.136 4.340 -0.006 0.000 0.237 156 R C 2.315 178.675 176.300 0.099 0.000 1.137 156 R CA 1.709 57.904 56.100 0.158 0.000 0.951 156 R CB -0.338 30.060 30.300 0.163 0.000 0.851 156 R HN 0.298 nan 8.270 nan 0.000 0.434 157 I N 0.109 120.698 120.570 0.033 0.000 2.118 157 I HA -0.324 3.842 4.170 -0.006 0.000 0.241 157 I C 2.349 178.472 176.117 0.010 0.000 1.070 157 I CA 1.403 62.726 61.300 0.038 0.000 1.327 157 I CB -0.263 37.763 38.000 0.044 0.000 1.034 157 I HN 0.045 nan 8.210 nan 0.000 0.405 158 V N 0.717 120.611 119.914 -0.033 0.000 2.295 158 V HA -0.305 3.811 4.120 -0.006 0.000 0.246 158 V C 2.498 178.441 176.094 -0.251 0.000 1.049 158 V CA 2.045 64.258 62.300 -0.145 0.000 1.024 158 V CB -0.696 31.050 31.823 -0.128 0.000 0.648 158 V HN 0.360 nan 8.190 nan 0.000 0.447 159 K N 1.275 121.606 120.400 -0.116 0.000 2.020 159 K HA -0.182 4.134 4.320 -0.006 0.000 0.212 159 K C 2.053 178.606 176.600 -0.078 0.000 1.050 159 K CA 2.161 58.425 56.287 -0.038 0.000 0.929 159 K CB -0.935 31.698 32.500 0.222 0.000 0.714 159 K HN 0.393 nan 8.250 nan 0.000 0.443 160 A N 0.257 123.054 122.820 -0.038 0.000 1.969 160 A HA -0.051 4.265 4.320 -0.006 0.000 0.218 160 A C 2.288 179.763 177.584 -0.183 0.000 1.169 160 A CA 1.462 53.386 52.037 -0.189 0.000 0.635 160 A CB -0.561 18.376 19.000 -0.104 0.000 0.810 160 A HN 0.332 nan 8.150 nan 0.000 0.445 161 L N -0.959 120.209 121.223 -0.091 0.000 2.056 161 L HA -0.155 4.181 4.340 -0.006 0.000 0.207 161 L C 2.570 179.443 176.870 0.005 0.000 1.078 161 L CA 1.479 56.329 54.840 0.017 0.000 0.749 161 L CB -0.341 41.836 42.059 0.198 0.000 0.901 161 L HN 0.337 nan 8.230 nan 0.000 0.433 162 K N 0.012 120.297 120.400 -0.192 0.000 2.057 162 K HA -0.141 4.176 4.320 -0.006 0.000 0.207 162 K C 2.099 178.644 176.600 -0.093 0.000 1.049 162 K CA 1.145 57.319 56.287 -0.188 0.000 0.931 162 K CB -0.124 32.133 32.500 -0.405 0.000 0.714 162 K HN 0.211 nan 8.250 nan 0.000 0.440 163 L N -0.053 121.085 121.223 -0.142 0.000 2.027 163 L HA -0.129 4.207 4.340 -0.006 0.000 0.206 163 L C 2.539 179.326 176.870 -0.139 0.000 1.074 163 L CA 1.392 56.144 54.840 -0.147 0.000 0.745 163 L CB -0.821 41.094 42.059 -0.241 0.000 0.898 163 L HN 0.365 nan 8.230 nan 0.000 0.433 164 G N -0.328 108.375 108.800 -0.162 0.000 2.446 164 G HA2 -0.294 3.662 3.960 -0.006 0.000 0.217 164 G HA3 -0.294 3.662 3.960 -0.006 0.000 0.217 164 G C 1.119 175.996 174.900 -0.038 0.000 1.168 164 G CA 1.082 46.112 45.100 -0.117 0.000 0.771 164 G HN 0.295 nan 8.290 nan 0.000 0.551 165 D N 0.471 120.879 120.400 0.014 0.000 2.097 165 D HA -0.109 4.527 4.640 -0.006 0.000 0.195 165 D C 3.010 179.335 176.300 0.042 0.000 0.989 165 D CA 1.663 55.699 54.000 0.061 0.000 0.827 165 D CB -0.362 40.530 40.800 0.153 0.000 0.966 165 D HN 0.457 nan 8.370 nan 0.000 0.456 166 S N -0.402 115.313 115.700 0.026 0.000 2.436 166 S HA -0.008 4.458 4.470 -0.006 0.000 0.228 166 S C 1.856 176.463 174.600 0.012 0.000 1.014 166 S CA 0.422 58.636 58.200 0.022 0.000 0.950 166 S CB -0.267 62.941 63.200 0.013 0.000 0.784 166 S HN 0.226 nan 8.310 nan 0.000 0.504 167 L N 0.133 121.352 121.223 -0.006 0.000 2.640 167 L HA 0.359 4.695 4.340 -0.006 0.000 0.230 167 L C -0.018 176.853 176.870 0.002 0.000 1.123 167 L CA -0.262 54.577 54.840 -0.003 0.000 0.900 167 L CB -0.373 41.675 42.059 -0.019 0.000 1.146 167 L HN 0.165 nan 8.230 nan 0.000 0.484 168 K N 1.470 121.870 120.400 0.000 0.000 3.451 168 K HA -0.164 4.153 4.320 -0.006 0.000 0.273 168 K C -0.469 176.120 176.600 -0.017 0.000 0.944 168 K CA 0.462 56.749 56.287 0.001 0.000 0.734 168 K CB -0.937 31.574 32.500 0.018 0.000 1.437 168 K HN 0.188 nan 8.250 nan 0.000 0.454 169 R N -0.422 120.053 120.500 -0.043 0.000 2.740 169 R HA 0.687 5.023 4.340 -0.006 0.000 0.273 169 R C -0.576 175.669 176.300 -0.092 0.000 0.998 169 R CA -0.498 55.562 56.100 -0.067 0.000 0.900 169 R CB 1.935 32.190 30.300 -0.076 0.000 1.223 169 R HN 0.245 nan 8.270 nan 0.000 0.466 170 A N 1.144 123.906 122.820 -0.097 0.000 2.269 170 A HA 0.705 5.021 4.320 -0.006 0.000 0.319 170 A C -0.602 176.887 177.584 -0.157 0.000 1.110 170 A CA -0.539 51.432 52.037 -0.111 0.000 0.847 170 A CB 1.141 20.086 19.000 -0.092 0.000 1.161 170 A HN 0.295 nan 8.150 nan 0.000 0.497 171 V N 3.009 122.823 119.914 -0.167 0.000 2.409 171 V HA 0.429 4.545 4.120 -0.006 0.000 0.291 171 V C -2.025 174.015 176.094 -0.090 0.000 1.020 171 V CA -1.157 61.004 62.300 -0.232 0.000 0.848 171 V CB 1.349 32.985 31.823 -0.312 0.000 0.990 171 V HN 0.931 nan 8.190 nan 0.000 0.430 172 P HA 0.333 nan 4.420 nan 0.000 0.274 172 P C -0.234 177.114 177.300 0.080 0.000 1.246 172 P CA -0.260 62.853 63.100 0.022 0.000 0.795 172 P CB 0.895 32.623 31.700 0.047 0.000 1.006 173 A N 1.587 124.435 122.820 0.046 0.000 2.587 173 A HA -0.010 4.306 4.320 -0.006 0.000 0.235 173 A C 0.849 178.482 177.584 0.081 0.000 1.044 173 A CA 0.807 52.877 52.037 0.055 0.000 0.754 173 A CB -0.916 18.103 19.000 0.032 0.000 0.968 173 A HN 0.756 nan 8.150 nan 0.000 0.509 174 D N -0.974 119.476 120.400 0.084 0.000 3.079 174 D HA -0.187 4.450 4.640 -0.006 0.000 0.214 174 D C -0.151 176.193 176.300 0.072 0.000 1.145 174 D CA 1.581 55.616 54.000 0.059 0.000 0.958 174 D CB -1.867 38.941 40.800 0.014 0.000 1.117 174 D HN 0.813 nan 8.370 nan 0.000 0.416 175 W N 3.136 124.417 121.300 -0.032 0.000 2.231 175 W HA 0.143 4.799 4.660 -0.006 0.000 0.341 175 W C -1.451 175.049 176.519 -0.032 0.000 1.298 175 W CA -0.562 56.762 57.345 -0.035 0.000 1.266 175 W CB 0.524 29.965 29.460 -0.031 0.000 1.172 175 W HN -0.105 nan 8.180 nan 0.000 0.568 176 P HA 0.050 nan 4.420 nan 0.000 0.253 176 P C -0.515 176.379 177.300 -0.676 0.000 1.459 176 P CA 0.473 62.582 63.100 -1.651 0.000 0.908 176 P CB 0.265 30.888 31.700 -1.795 0.000 1.470 177 N N 0.680 119.164 118.700 -0.359 0.000 2.535 177 N HA 0.051 4.788 4.740 -0.006 0.000 0.294 177 N C 0.031 175.470 175.510 -0.118 0.000 1.408 177 N CA -0.172 52.753 53.050 -0.208 0.000 0.927 177 N CB -0.159 38.229 38.487 -0.164 0.000 1.276 177 N HN 0.228 nan 8.380 nan 0.000 0.505 178 N N 1.355 119.999 118.700 -0.094 0.000 2.492 178 N HA -0.064 4.673 4.740 -0.006 0.000 0.262 178 N C 0.917 176.382 175.510 -0.075 0.000 1.202 178 N CA 0.318 53.341 53.050 -0.046 0.000 0.926 178 N CB 1.291 39.777 38.487 -0.003 0.000 1.078 178 N HN 0.280 nan 8.380 nan 0.000 0.454 179 E N 3.586 123.752 120.200 -0.057 0.000 2.204 179 E HA -0.117 4.230 4.350 -0.006 0.000 0.194 179 E C 1.363 177.911 176.600 -0.085 0.000 0.989 179 E CA 0.837 57.200 56.400 -0.061 0.000 0.824 179 E CB 0.234 29.910 29.700 -0.040 0.000 0.756 179 E HN 0.709 nan 8.360 nan 0.000 0.477 180 I N 0.671 121.179 120.570 -0.105 0.000 2.429 180 I HA -0.084 4.083 4.170 -0.006 0.000 0.247 180 I C 2.326 178.261 176.117 -0.303 0.000 1.099 180 I CA 0.751 61.952 61.300 -0.166 0.000 1.422 180 I CB 0.072 37.992 38.000 -0.133 0.000 1.112 180 I HN 0.196 nan 8.210 nan 0.000 0.430 181 I N -2.501 117.839 120.570 -0.383 0.000 4.240 181 I HA 0.528 4.694 4.170 -0.006 0.000 0.331 181 I C 1.163 177.043 176.117 -0.394 0.000 1.381 181 I CA 0.147 60.996 61.300 -0.752 0.000 1.136 181 I CB 0.405 37.568 38.000 -1.396 0.000 1.137 181 I HN 0.255 nan 8.210 nan 0.000 0.411 182 G N 3.875 112.558 108.800 -0.195 0.000 2.574 182 G HA2 -0.403 3.553 3.960 -0.006 0.000 0.301 182 G HA3 -0.403 3.553 3.960 -0.006 0.000 0.301 182 G C 0.682 175.522 174.900 -0.100 0.000 1.166 182 G CA 0.792 45.819 45.100 -0.121 0.000 0.971 182 G HN 0.773 nan 8.290 nan 0.000 0.542 183 E N 1.861 122.032 120.200 -0.048 0.000 2.465 183 E HA 0.403 4.749 4.350 -0.006 0.000 0.191 183 E C 1.261 178.124 176.600 0.440 0.000 1.053 183 E CA 0.379 56.790 56.400 0.018 0.000 0.869 183 E CB -0.149 29.508 29.700 -0.072 0.000 0.977 183 E HN 0.969 nan 8.360 nan 0.000 0.483 184 G N 1.507 110.494 108.800 0.311 0.000 2.559 184 G HA2 0.292 4.248 3.960 -0.006 0.000 0.235 184 G HA3 0.292 4.248 3.960 -0.006 0.000 0.235 184 G C -0.410 174.705 174.900 0.358 0.000 1.266 184 G CA -0.238 45.118 45.100 0.427 0.000 0.847 184 G HN 0.169 nan 8.290 nan 0.000 0.583 185 L N 0.729 122.141 121.223 0.315 0.000 2.354 185 L HA 0.498 4.835 4.340 -0.006 0.000 0.269 185 L C -0.054 176.901 176.870 0.141 0.000 1.005 185 L CA -0.906 53.995 54.840 0.101 0.000 0.819 185 L CB 2.260 44.298 42.059 -0.036 0.000 1.311 185 L HN 0.334 nan 8.230 nan 0.000 0.423 186 I N 1.864 122.446 120.570 0.021 0.000 2.353 186 I HA 0.220 4.386 4.170 -0.006 0.000 0.293 186 I C -0.200 175.877 176.117 -0.066 0.000 0.992 186 I CA -0.792 60.508 61.300 0.001 0.000 1.268 186 I CB 1.915 39.851 38.000 -0.107 0.000 1.387 186 I HN 0.203 nan 8.210 nan 0.000 0.478 187 V N 8.346 128.186 119.914 -0.123 0.000 2.470 187 V HA 0.119 4.235 4.120 -0.006 0.000 0.276 187 V C -2.013 174.014 176.094 -0.111 0.000 1.040 187 V CA -1.485 60.691 62.300 -0.207 0.000 1.008 187 V CB 0.091 31.600 31.823 -0.523 0.000 0.990 187 V HN 0.599 nan 8.190 nan 0.000 0.477 188 P HA 0.064 nan 4.420 nan 0.000 0.261 188 P C -2.260 175.055 177.300 0.026 0.000 1.173 188 P CA -0.521 62.567 63.100 -0.020 0.000 0.760 188 P CB -0.253 31.445 31.700 -0.003 0.000 0.783 189 P HA 0.160 nan 4.420 nan 0.000 0.269 189 P C -2.524 174.903 177.300 0.213 0.000 1.215 189 P CA -1.280 61.918 63.100 0.162 0.000 0.780 189 P CB -0.604 31.202 31.700 0.177 0.000 0.898 190 P HA 0.078 nan 4.420 nan 0.000 0.269 190 P C 0.729 178.193 177.300 0.273 0.000 1.209 190 P CA 0.256 63.520 63.100 0.274 0.000 0.776 190 P CB 0.077 31.967 31.700 0.317 0.000 0.876 191 T N -3.371 111.272 114.554 0.148 0.000 3.040 191 T HA 0.213 4.560 4.350 -0.006 0.000 0.266 191 T C 0.403 175.133 174.700 0.049 0.000 1.005 191 T CA -0.089 62.080 62.100 0.115 0.000 0.906 191 T CB -0.500 68.419 68.868 0.084 0.000 1.082 191 T HN 0.526 nan 8.240 nan 0.000 0.531 192 T N -1.903 112.655 114.554 0.007 0.000 2.906 192 T HA 0.512 4.859 4.350 -0.006 0.000 0.295 192 T C 0.688 175.307 174.700 -0.136 0.000 1.075 192 T CA -0.718 61.354 62.100 -0.047 0.000 1.005 192 T CB 2.612 71.464 68.868 -0.027 0.000 1.136 192 T HN 0.007 nan 8.240 nan 0.000 0.498 193 E N 0.247 120.354 120.200 -0.155 0.000 2.077 193 E HA -0.186 4.160 4.350 -0.006 0.000 0.193 193 E C 0.956 177.445 176.600 -0.185 0.000 0.989 193 E CA 1.511 57.774 56.400 -0.228 0.000 0.800 193 E CB -0.024 29.580 29.700 -0.160 0.000 0.746 193 E HN 0.685 nan 8.360 nan 0.000 0.452 194 D N 0.267 120.603 120.400 -0.106 0.000 2.117 194 D HA -0.149 4.488 4.640 -0.006 0.000 0.198 194 D C 1.982 178.249 176.300 -0.055 0.000 0.982 194 D CA 0.943 54.901 54.000 -0.070 0.000 0.828 194 D CB -0.199 40.576 40.800 -0.040 0.000 0.967 194 D HN 0.256 nan 8.370 nan 0.000 0.464 195 Q N 0.125 119.900 119.800 -0.042 0.000 2.084 195 Q HA -0.093 4.243 4.340 -0.006 0.000 0.202 195 Q C 2.180 178.183 176.000 0.005 0.000 0.978 195 Q CA 1.431 57.234 55.803 0.001 0.000 0.844 195 Q CB -0.118 28.637 28.738 0.028 0.000 0.898 195 Q HN 0.228 nan 8.270 nan 0.000 0.426 196 A N 0.882 123.649 122.820 -0.089 0.000 1.902 196 A HA -0.211 4.106 4.320 -0.006 0.000 0.217 196 A C 2.047 179.574 177.584 -0.096 0.000 1.181 196 A CA 1.591 53.540 52.037 -0.146 0.000 0.623 196 A CB -0.374 18.175 19.000 -0.751 0.000 0.818 196 A HN 0.108 nan 8.150 nan 0.000 0.443 197 R N -0.126 120.295 120.500 -0.132 0.000 2.075 197 R HA 0.029 4.366 4.340 -0.006 0.000 0.232 197 R C 2.260 178.558 176.300 -0.003 0.000 1.126 197 R CA 1.639 57.699 56.100 -0.066 0.000 0.963 197 R CB -0.784 29.471 30.300 -0.075 0.000 0.858 197 R HN 0.432 nan 8.270 nan 0.000 0.435 198 A N 0.399 123.221 122.820 0.002 0.000 1.865 198 A HA -0.220 4.097 4.320 -0.006 0.000 0.217 198 A C 2.210 179.827 177.584 0.054 0.000 1.191 198 A CA 1.809 53.860 52.037 0.023 0.000 0.623 198 A CB -0.638 18.375 19.000 0.022 0.000 0.826 198 A HN 0.378 nan 8.150 nan 0.000 0.444 199 R N -1.144 119.413 120.500 0.095 0.000 2.105 199 R HA -0.097 4.239 4.340 -0.006 0.000 0.239 199 R C 2.237 178.624 176.300 0.145 0.000 1.135 199 R CA 1.744 57.937 56.100 0.154 0.000 0.967 199 R CB -0.294 30.144 30.300 0.231 0.000 0.861 199 R HN 0.568 nan 8.270 nan 0.000 0.442 200 M N -0.033 119.648 119.600 0.136 0.000 2.117 200 M HA -0.177 4.299 4.480 -0.006 0.000 0.262 200 M C 1.603 177.944 176.300 0.067 0.000 1.065 200 M CA 1.822 57.195 55.300 0.121 0.000 1.114 200 M CB -0.050 32.625 32.600 0.125 0.000 1.361 200 M HN 0.226 nan 8.290 nan 0.000 0.408 201 E N -0.550 119.677 120.200 0.045 0.000 2.371 201 E HA -0.086 4.260 4.350 -0.006 0.000 0.194 201 E C 1.915 178.517 176.600 0.003 0.000 1.012 201 E CA 1.054 57.466 56.400 0.020 0.000 0.860 201 E CB 0.067 29.774 29.700 0.012 0.000 0.811 201 E HN 0.493 nan 8.360 nan 0.000 0.502 202 S N -0.103 115.599 115.700 0.003 0.000 2.423 202 S HA -0.054 4.412 4.470 -0.006 0.000 0.231 202 S C 1.918 176.481 174.600 -0.062 0.000 1.014 202 S CA 0.718 58.900 58.200 -0.031 0.000 0.965 202 S CB -0.365 62.812 63.200 -0.037 0.000 0.785 202 S HN 0.350 nan 8.310 nan 0.000 0.495 203 G N 1.159 109.931 108.800 -0.047 0.000 2.200 203 G HA2 -0.420 3.537 3.960 -0.006 0.000 0.267 203 G HA3 -0.420 3.537 3.960 -0.006 0.000 0.267 203 G C 0.619 175.435 174.900 -0.141 0.000 0.993 203 G CA 0.785 45.845 45.100 -0.068 0.000 0.701 203 G HN 0.644 nan 8.290 nan 0.000 0.524 204 Q N -1.420 118.235 119.800 -0.241 0.000 2.167 204 Q HA 0.058 4.394 4.340 -0.006 0.000 0.202 204 Q C 0.355 175.997 176.000 -0.596 0.000 0.970 204 Q CA 0.967 56.464 55.803 -0.509 0.000 0.855 204 Q CB 0.041 28.285 28.738 -0.823 0.000 0.911 204 Q HN 0.720 nan 8.270 nan 0.000 0.438 205 Y N -0.915 119.338 120.300 -0.079 0.000 2.576 205 Y HA 0.431 4.978 4.550 -0.006 0.000 0.346 205 Y C -0.351 175.423 175.900 -0.211 0.000 1.018 205 Y CA -1.458 56.557 58.100 -0.142 0.000 1.050 205 Y CB 1.209 39.618 38.460 -0.085 0.000 1.280 205 Y HN -0.210 nan 8.280 nan 0.000 0.474 206 R N 1.014 121.374 120.500 -0.233 0.000 2.679 206 R HA 0.410 4.747 4.340 -0.006 0.000 0.268 206 R C -0.517 175.655 176.300 -0.214 0.000 1.044 206 R CA 0.158 56.013 56.100 -0.409 0.000 1.105 206 R CB 0.697 30.369 30.300 -1.046 0.000 0.989 206 R HN 0.588 nan 8.270 nan 0.000 0.447 207 S N 1.585 117.251 115.700 -0.057 0.000 2.535 207 S HA 0.331 4.798 4.470 -0.006 0.000 0.272 207 S C -0.060 174.500 174.600 -0.067 0.000 1.149 207 S CA -0.761 57.448 58.200 0.016 0.000 0.888 207 S CB 1.102 64.317 63.200 0.024 0.000 1.110 207 S HN 0.569 nan 8.310 nan 0.000 0.463 208 L N 1.950 123.046 121.223 -0.211 0.000 2.575 208 L HA 0.523 4.859 4.340 -0.006 0.000 0.228 208 L C 0.204 176.869 176.870 -0.341 0.000 1.075 208 L CA 0.220 54.852 54.840 -0.346 0.000 0.867 208 L CB 0.342 41.996 42.059 -0.674 0.000 1.097 208 L HN 0.595 nan 8.230 nan 0.000 0.485 209 D N -2.185 117.965 120.400 -0.416 0.000 2.725 209 D HA 0.016 4.652 4.640 -0.006 0.000 0.292 209 D C 0.002 176.085 176.300 -0.361 0.000 1.288 209 D CA -0.551 53.187 54.000 -0.436 0.000 0.784 209 D CB 0.430 40.760 40.800 -0.785 0.000 1.308 209 D HN 0.032 nan 8.370 nan 0.000 0.429 210 W N 1.176 122.426 121.300 -0.082 0.000 2.364 210 W HA -0.078 4.578 4.660 -0.006 0.000 0.281 210 W C 1.175 177.749 176.519 0.091 0.000 1.219 210 W CA 0.809 58.181 57.345 0.046 0.000 1.220 210 W CB -0.937 28.602 29.460 0.131 0.000 1.127 210 W HN 0.538 nan 8.180 nan 0.000 0.556 211 W N -1.630 119.369 121.300 -0.502 0.000 3.211 211 W HA 0.326 4.983 4.660 -0.006 0.000 0.292 211 W C -0.235 176.202 176.519 -0.138 0.000 1.268 211 W CA -0.771 56.309 57.345 -0.441 0.000 1.702 211 W CB -1.501 27.365 29.460 -0.991 0.000 1.092 211 W HN -0.160 nan 8.180 nan 0.000 0.643 212 F N 2.468 122.015 119.950 -0.672 0.000 2.453 212 F HA 0.461 4.984 4.527 -0.006 0.000 0.358 212 F C -0.730 174.955 175.800 -0.191 0.000 1.129 212 F CA -0.388 57.320 58.000 -0.487 0.000 1.200 212 F CB 0.207 38.654 39.000 -0.921 0.000 1.431 212 F HN -0.323 nan 8.300 nan 0.000 0.503 213 C N 4.405 123.842 119.300 0.228 0.000 2.493 213 C HA 0.634 5.091 4.460 -0.006 0.000 0.326 213 C C -0.844 174.287 174.990 0.235 0.000 1.200 213 C CA -0.598 58.533 59.018 0.189 0.000 1.739 213 C CB 1.043 28.780 27.740 -0.006 0.000 2.300 213 C HN 0.883 nan 8.230 nan 0.000 0.500 214 W N 2.386 123.697 121.300 0.019 0.000 3.137 214 W HA 0.659 5.316 4.660 -0.006 0.000 0.324 214 W C -1.688 174.879 176.519 0.080 0.000 1.253 214 W CA -0.790 56.568 57.345 0.022 0.000 1.183 214 W CB 0.887 30.426 29.460 0.131 0.000 1.424 214 W HN 0.728 nan 8.180 nan 0.000 0.566 215 D N -0.302 120.215 120.400 0.196 0.000 2.867 215 D HA 0.502 5.139 4.640 -0.006 0.000 0.308 215 D C -0.559 175.896 176.300 0.258 0.000 1.202 215 D CA -0.389 53.634 54.000 0.038 0.000 1.035 215 D CB 1.127 41.981 40.800 0.091 0.000 1.427 215 D HN 0.290 nan 8.370 nan 0.000 0.570 216 T N -2.687 111.964 114.554 0.162 0.000 3.466 216 T HA 0.424 4.770 4.350 -0.006 0.000 0.297 216 T C -1.980 172.807 174.700 0.145 0.000 1.640 216 T CA -0.899 61.330 62.100 0.215 0.000 1.631 216 T CB 0.738 69.732 68.868 0.209 0.000 0.928 216 T HN 0.261 nan 8.240 nan 0.000 0.688 217 P HA 0.283 nan 4.420 nan 0.000 0.235 217 P C 0.667 178.022 177.300 0.091 0.000 1.177 217 P CA -0.032 63.123 63.100 0.092 0.000 0.785 217 P CB -0.030 31.715 31.700 0.075 0.000 0.885 218 A N 1.319 124.218 122.820 0.131 0.000 2.477 218 A HA 0.363 4.679 4.320 -0.006 0.000 0.246 218 A C 0.852 178.505 177.584 0.114 0.000 1.078 218 A CA -0.071 52.051 52.037 0.142 0.000 0.770 218 A CB -0.217 18.953 19.000 0.284 0.000 1.011 218 A HN 0.339 nan 8.150 nan 0.000 0.494 219 S N 2.168 117.916 115.700 0.080 0.000 2.579 219 S HA 0.118 4.584 4.470 -0.006 0.000 0.275 219 S C 1.243 175.869 174.600 0.044 0.000 1.345 219 S CA 0.309 58.540 58.200 0.051 0.000 1.031 219 S CB 0.616 63.834 63.200 0.031 0.000 0.892 219 S HN 0.858 nan 8.310 nan 0.000 0.529 220 R N 1.096 121.608 120.500 0.021 0.000 2.096 220 R HA -0.181 4.155 4.340 -0.006 0.000 0.240 220 R C 1.128 177.415 176.300 -0.021 0.000 1.139 220 R CA 2.368 58.466 56.100 -0.003 0.000 0.952 220 R CB -0.664 29.629 30.300 -0.010 0.000 0.854 220 R HN 0.800 nan 8.270 nan 0.000 0.436 221 D N 0.369 120.759 120.400 -0.016 0.000 2.104 221 D HA -0.152 4.484 4.640 -0.006 0.000 0.194 221 D C 1.500 177.777 176.300 -0.039 0.000 0.994 221 D CA 1.366 55.347 54.000 -0.032 0.000 0.830 221 D CB -0.411 40.375 40.800 -0.023 0.000 0.959 221 D HN 0.287 nan 8.370 nan 0.000 0.452 222 D N -0.231 120.168 120.400 -0.001 0.000 2.144 222 D HA -0.078 4.558 4.640 -0.006 0.000 0.200 222 D C 2.266 178.591 176.300 0.042 0.000 0.978 222 D CA 0.336 54.352 54.000 0.028 0.000 0.833 222 D CB -0.122 40.722 40.800 0.074 0.000 0.961 222 D HN 0.061 nan 8.370 nan 0.000 0.470 223 V N 1.337 121.269 119.914 0.029 0.000 2.307 223 V HA -0.160 3.956 4.120 -0.006 0.000 0.245 223 V C 2.393 178.356 176.094 -0.218 0.000 1.045 223 V CA 1.367 63.607 62.300 -0.100 0.000 1.024 223 V CB -0.285 31.483 31.823 -0.092 0.000 0.651 223 V HN 0.100 nan 8.190 nan 0.000 0.449 224 E N -0.071 120.032 120.200 -0.162 0.000 2.110 224 E HA -0.236 4.110 4.350 -0.006 0.000 0.193 224 E C 2.190 178.636 176.600 -0.256 0.000 0.988 224 E CA 1.270 57.558 56.400 -0.186 0.000 0.804 224 E CB -0.146 29.478 29.700 -0.127 0.000 0.745 224 E HN 0.731 nan 8.360 nan 0.000 0.458 225 E N 0.367 120.406 120.200 -0.268 0.000 2.058 225 E HA -0.190 4.156 4.350 -0.006 0.000 0.194 225 E C 1.972 178.060 176.600 -0.853 0.000 0.997 225 E CA 1.184 57.329 56.400 -0.424 0.000 0.801 225 E CB -0.022 29.503 29.700 -0.291 0.000 0.746 225 E HN 0.183 nan 8.360 nan 0.000 0.450 226 A N 1.291 123.729 122.820 -0.636 0.000 1.877 226 A HA -0.181 4.136 4.320 -0.006 0.000 0.216 226 A C 2.151 179.446 177.584 -0.481 0.000 1.186 226 A CA 1.442 53.108 52.037 -0.618 0.000 0.620 226 A CB -0.490 18.393 19.000 -0.194 0.000 0.822 226 A HN 0.180 nan 8.150 nan 0.000 0.443 227 R N -0.963 119.297 120.500 -0.400 0.000 2.105 227 R HA -0.151 4.186 4.340 -0.006 0.000 0.239 227 R C 2.461 178.625 176.300 -0.227 0.000 1.135 227 R CA 1.472 57.400 56.100 -0.286 0.000 0.967 227 R CB -0.369 29.779 30.300 -0.254 0.000 0.861 227 R HN 0.593 nan 8.270 nan 0.000 0.442 228 R N 0.482 120.812 120.500 -0.284 0.000 2.096 228 R HA -0.198 4.138 4.340 -0.006 0.000 0.240 228 R C 2.057 178.309 176.300 -0.079 0.000 1.139 228 R CA 1.851 57.834 56.100 -0.195 0.000 0.952 228 R CB -0.400 29.757 30.300 -0.239 0.000 0.854 228 R HN 0.346 nan 8.270 nan 0.000 0.436 229 Y N 0.345 120.577 120.300 -0.113 0.000 2.114 229 Y HA -0.300 4.247 4.550 -0.006 0.000 0.282 229 Y C 2.349 178.186 175.900 -0.105 0.000 1.165 229 Y CA 0.930 58.956 58.100 -0.123 0.000 1.148 229 Y CB -0.234 38.143 38.460 -0.138 0.000 0.972 229 Y HN 0.107 nan 8.280 nan 0.000 0.504 230 L N -0.423 120.830 121.223 0.050 0.000 2.109 230 L HA -0.145 4.191 4.340 -0.006 0.000 0.207 230 L C 2.527 179.382 176.870 -0.026 0.000 1.086 230 L CA 0.951 55.790 54.840 -0.002 0.000 0.760 230 L CB -0.491 41.546 42.059 -0.037 0.000 0.910 230 L HN 0.166 nan 8.230 nan 0.000 0.437 231 R N -0.041 120.432 120.500 -0.044 0.000 2.091 231 R HA -0.197 4.139 4.340 -0.006 0.000 0.238 231 R C 2.407 178.691 176.300 -0.028 0.000 1.136 231 R CA 1.458 57.532 56.100 -0.043 0.000 0.959 231 R CB -0.352 29.914 30.300 -0.058 0.000 0.856 231 R HN 0.299 nan 8.270 nan 0.000 0.437 232 R N 0.750 121.241 120.500 -0.016 0.000 2.081 232 R HA -0.107 4.229 4.340 -0.006 0.000 0.235 232 R C 2.186 178.474 176.300 -0.020 0.000 1.131 232 R CA 1.505 57.598 56.100 -0.013 0.000 0.960 232 R CB -0.263 30.036 30.300 -0.001 0.000 0.856 232 R HN 0.212 nan 8.270 nan 0.000 0.436 233 A N 0.551 123.358 122.820 -0.021 0.000 1.940 233 A HA -0.128 4.188 4.320 -0.006 0.000 0.219 233 A C 2.236 179.806 177.584 -0.024 0.000 1.176 233 A CA 1.825 53.844 52.037 -0.030 0.000 0.631 233 A CB -0.628 18.354 19.000 -0.030 0.000 0.814 233 A HN 0.558 nan 8.150 nan 0.000 0.446 234 A N -0.974 121.833 122.820 -0.022 0.000 2.132 234 A HA 0.177 4.493 4.320 -0.006 0.000 0.213 234 A C 0.976 178.549 177.584 -0.017 0.000 1.154 234 A CA 0.397 52.422 52.037 -0.020 0.000 0.753 234 A CB -0.151 18.835 19.000 -0.024 0.000 0.826 234 A HN 0.570 nan 8.150 nan 0.000 0.469 235 E N 0.964 121.153 120.200 -0.017 0.000 2.290 235 E HA 0.207 4.554 4.350 -0.006 0.000 0.277 235 E C -0.091 176.503 176.600 -0.010 0.000 1.035 235 E CA -0.394 55.998 56.400 -0.014 0.000 0.873 235 E CB 0.427 30.119 29.700 -0.014 0.000 1.029 235 E HN 0.297 nan 8.360 nan 0.000 0.419 236 K N 5.429 125.825 120.400 -0.007 0.000 2.416 236 K HA 0.120 4.436 4.320 -0.006 0.000 0.283 236 K C -2.195 174.406 176.600 0.001 0.000 1.037 236 K CA -1.354 54.932 56.287 -0.002 0.000 0.995 236 K CB 0.385 32.884 32.500 -0.001 0.000 0.938 236 K HN 0.271 nan 8.250 nan 0.000 0.475 237 P HA -0.038 nan 4.420 nan 0.000 0.265 237 P C -0.573 176.734 177.300 0.011 0.000 1.193 237 P CA 0.017 63.122 63.100 0.009 0.000 0.765 237 P CB 1.217 32.927 31.700 0.016 0.000 0.823 238 A N 3.274 126.100 122.820 0.010 0.000 2.030 238 A HA 0.043 4.360 4.320 -0.006 0.000 0.215 238 A C 0.767 178.361 177.584 0.016 0.000 1.164 238 A CA 1.218 53.262 52.037 0.011 0.000 0.697 238 A CB -0.024 18.980 19.000 0.006 0.000 0.827 238 A HN 0.352 nan 8.150 nan 0.000 0.457 239 K N 0.530 120.942 120.400 0.020 0.000 2.507 239 K HA 0.507 4.823 4.320 -0.006 0.000 0.252 239 K C -1.501 175.122 176.600 0.037 0.000 0.943 239 K CA -0.226 56.077 56.287 0.026 0.000 0.808 239 K CB 1.616 34.127 32.500 0.019 0.000 1.142 239 K HN 0.237 nan 8.250 nan 0.000 0.426 240 L N 4.868 126.124 121.223 0.055 0.000 2.305 240 L HA 0.270 4.606 4.340 -0.006 0.000 0.281 240 L C 1.786 178.710 176.870 0.090 0.000 1.085 240 L CA -0.367 54.522 54.840 0.081 0.000 0.813 240 L CB 0.649 42.775 42.059 0.112 0.000 1.157 240 L HN 0.501 nan 8.230 nan 0.000 0.436 241 L N 2.722 123.998 121.223 0.089 0.000 2.362 241 L HA -0.230 4.107 4.340 -0.006 0.000 0.219 241 L C 2.017 178.943 176.870 0.093 0.000 1.134 241 L CA 1.032 55.915 54.840 0.071 0.000 0.807 241 L CB -0.394 41.703 42.059 0.063 0.000 0.927 241 L HN 0.680 nan 8.230 nan 0.000 0.447 242 Y N 1.318 121.640 120.300 0.038 0.000 2.181 242 Y HA -0.263 4.284 4.550 -0.006 0.000 0.288 242 Y C 2.364 178.284 175.900 0.033 0.000 1.146 242 Y CA 1.756 59.884 58.100 0.047 0.000 1.164 242 Y CB -0.035 38.458 38.460 0.055 0.000 0.982 242 Y HN 0.194 nan 8.280 nan 0.000 0.515 243 E N 0.134 120.356 120.200 0.038 0.000 2.274 243 E HA -0.085 4.262 4.350 -0.006 0.000 0.194 243 E C 0.416 176.961 176.600 -0.091 0.000 0.996 243 E CA 0.756 57.129 56.400 -0.046 0.000 0.840 243 E CB 0.041 29.781 29.700 0.067 0.000 0.772 243 E HN 0.627 nan 8.360 nan 0.000 0.491 244 E N 0.000 120.162 120.200 -0.063 0.000 2.725 244 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 244 E CA 0.000 56.363 56.400 -0.062 0.000 0.976 244 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440