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 3a2x_1_F 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 YEEA 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 0.000 177.231 177.300 -0.115 0.000 1.155 2 P CA 0.000 63.039 63.100 -0.102 0.000 0.800 2 P CB 0.000 31.655 31.700 -0.076 0.000 0.726 3 G N -0.744 107.974 108.800 -0.136 0.000 2.506 3 G HA2 0.582 4.542 3.960 -0.000 0.000 0.292 3 G HA3 0.582 4.542 3.960 -0.000 0.000 0.292 3 G C -1.625 173.212 174.900 -0.104 0.000 1.425 3 G CA -0.463 44.564 45.100 -0.120 0.000 0.788 3 G HN 0.617 nan 8.290 nan 0.000 0.490 4 S N -0.859 114.804 115.700 -0.062 0.000 2.549 4 S HA 0.817 5.286 4.470 -0.000 0.000 0.297 4 S C -0.198 174.407 174.600 0.008 0.000 1.115 4 S CA -0.659 57.523 58.200 -0.031 0.000 1.059 4 S CB 1.528 64.716 63.200 -0.020 0.000 1.046 4 S HN 1.365 nan 8.310 nan 0.000 0.506 5 I N -1.749 118.843 120.570 0.037 0.000 2.769 5 I HA 0.686 4.856 4.170 -0.000 0.000 0.298 5 I C -2.920 173.266 176.117 0.115 0.000 1.128 5 I CA -2.757 58.620 61.300 0.127 0.000 1.031 5 I CB 1.902 40.011 38.000 0.181 0.000 1.235 5 I HN 0.357 nan 8.210 nan 0.000 0.423 6 P HA 0.337 nan 4.420 nan 0.000 0.272 6 P C -1.125 176.272 177.300 0.161 0.000 1.240 6 P CA -0.167 62.992 63.100 0.098 0.000 0.791 6 P CB 1.003 32.717 31.700 0.023 0.000 0.978 7 L N 0.762 122.051 121.223 0.110 0.000 2.341 7 L HA 0.466 4.806 4.340 -0.000 0.000 0.267 7 L C 0.772 177.701 176.870 0.098 0.000 1.009 7 L CA -1.446 53.455 54.840 0.102 0.000 0.819 7 L CB 1.485 43.581 42.059 0.061 0.000 1.323 7 L HN 0.270 nan 8.230 nan 0.000 0.425 8 I N 1.687 122.309 120.570 0.087 0.000 2.775 8 I HA -0.021 4.149 4.170 -0.000 0.000 0.290 8 I C 1.299 177.441 176.117 0.042 0.000 1.203 8 I CA 1.536 62.874 61.300 0.064 0.000 1.433 8 I CB 0.392 38.422 38.000 0.049 0.000 1.354 8 I HN 0.979 nan 8.210 nan 0.000 0.579 9 G N 4.108 112.925 108.800 0.028 0.000 2.217 9 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.246 9 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.246 9 G C 0.138 175.048 174.900 0.017 0.000 0.990 9 G CA -0.356 44.752 45.100 0.013 0.000 0.627 9 G HN 0.634 nan 8.290 nan 0.000 0.522 10 E N 0.376 120.595 120.200 0.032 0.000 2.313 10 E HA 0.422 4.772 4.350 -0.000 0.000 0.272 10 E C 0.630 177.255 176.600 0.041 0.000 1.038 10 E CA -0.858 55.560 56.400 0.030 0.000 0.863 10 E CB 0.998 30.715 29.700 0.029 0.000 1.060 10 E HN 0.324 nan 8.360 nan 0.000 0.402 11 R N 2.315 122.838 120.500 0.038 0.000 2.502 11 R HA -0.032 4.308 4.340 -0.000 0.000 0.292 11 R C -0.456 175.906 176.300 0.103 0.000 0.998 11 R CA -0.143 55.998 56.100 0.070 0.000 1.056 11 R CB 0.111 30.445 30.300 0.057 0.000 0.939 11 R HN 0.416 nan 8.270 nan 0.000 0.411 12 F N 7.272 127.224 119.950 0.005 0.000 2.623 12 F HA 0.049 4.576 4.527 -0.000 0.000 0.386 12 F C -1.673 174.138 175.800 0.018 0.000 1.068 12 F CA -1.193 56.814 58.000 0.012 0.000 1.265 12 F CB 0.375 39.413 39.000 0.063 0.000 1.026 12 F HN 0.550 nan 8.300 nan 0.000 0.568 13 P HA -0.104 nan 4.420 nan 0.000 0.258 13 P C -0.901 176.324 177.300 -0.126 0.000 1.172 13 P CA 0.318 63.218 63.100 -0.334 0.000 0.762 13 P CB 0.301 31.724 31.700 -0.463 0.000 0.764 14 E N 4.478 124.674 120.200 -0.008 0.000 2.366 14 E HA 0.239 4.589 4.350 -0.000 0.000 0.266 14 E C -0.266 176.355 176.600 0.034 0.000 1.015 14 E CA 0.005 56.443 56.400 0.062 0.000 0.906 14 E CB 0.079 29.807 29.700 0.046 0.000 0.979 14 E HN 0.373 nan 8.360 nan 0.000 0.443 15 M N 1.762 121.405 119.600 0.072 0.000 2.426 15 M HA 0.404 4.883 4.480 -0.000 0.000 0.289 15 M C -1.334 174.992 176.300 0.043 0.000 1.168 15 M CA -0.843 54.482 55.300 0.041 0.000 0.933 15 M CB 1.840 34.458 32.600 0.029 0.000 1.750 15 M HN 0.157 nan 8.290 nan 0.000 0.494 16 E N 2.360 122.570 120.200 0.017 0.000 2.229 16 E HA 0.549 4.898 4.350 -0.000 0.000 0.283 16 E C -0.847 175.752 176.600 -0.002 0.000 1.030 16 E CA -0.654 55.747 56.400 0.002 0.000 0.836 16 E CB 1.996 31.694 29.700 -0.004 0.000 1.068 16 E HN 0.572 nan 8.360 nan 0.000 0.401 17 V N 0.611 120.517 119.914 -0.013 0.000 2.769 17 V HA 0.532 4.652 4.120 -0.000 0.000 0.312 17 V C -0.103 175.974 176.094 -0.028 0.000 1.061 17 V CA -0.859 61.433 62.300 -0.012 0.000 0.931 17 V CB 1.953 33.776 31.823 -0.001 0.000 1.010 17 V HN 0.476 nan 8.190 nan 0.000 0.433 18 T N 3.630 118.172 114.554 -0.020 0.000 2.743 18 T HA 0.594 4.944 4.350 -0.000 0.000 0.293 18 T C 0.345 175.036 174.700 -0.015 0.000 0.945 18 T CA 0.208 62.291 62.100 -0.028 0.000 1.030 18 T CB 0.749 69.595 68.868 -0.036 0.000 0.912 18 T HN 1.230 nan 8.240 nan 0.000 0.483 19 T N -0.839 113.703 114.554 -0.019 0.000 2.950 19 T HA 0.370 4.720 4.350 -0.000 0.000 0.288 19 T C 0.834 175.552 174.700 0.031 0.000 1.035 19 T CA -0.927 61.178 62.100 0.008 0.000 1.028 19 T CB 1.384 70.231 68.868 -0.035 0.000 1.109 19 T HN 0.435 nan 8.240 nan 0.000 0.514 20 D N -0.957 119.491 120.400 0.081 0.000 2.392 20 D HA -0.094 4.546 4.640 -0.000 0.000 0.228 20 D C 1.033 177.461 176.300 0.214 0.000 1.003 20 D CA 0.888 54.950 54.000 0.103 0.000 0.917 20 D CB -0.656 40.233 40.800 0.148 0.000 0.890 20 D HN 0.857 nan 8.370 nan 0.000 0.532 21 H N -0.883 118.178 119.070 -0.015 0.000 2.586 21 H HA 0.419 4.975 4.556 -0.000 0.000 0.273 21 H C 0.936 176.238 175.328 -0.043 0.000 0.997 21 H CA -0.168 55.865 56.048 -0.024 0.000 1.177 21 H CB 0.885 30.636 29.762 -0.018 0.000 1.471 21 H HN 0.300 nan 8.280 nan 0.000 0.538 22 G N 0.508 109.343 108.800 0.060 0.000 2.353 22 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.615 22 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.615 22 G C -1.271 173.608 174.900 -0.035 0.000 1.280 22 G CA -0.776 44.324 45.100 -0.000 0.000 1.000 22 G HN 0.037 nan 8.290 nan 0.000 0.516 23 V N 1.130 121.017 119.914 -0.045 0.000 2.461 23 V HA 0.597 4.717 4.120 -0.000 0.000 0.275 23 V C 0.983 177.018 176.094 -0.098 0.000 1.047 23 V CA 0.463 62.729 62.300 -0.057 0.000 0.955 23 V CB 0.545 32.347 31.823 -0.036 0.000 0.988 23 V HN 1.014 nan 8.190 nan 0.000 0.471 24 I N 1.751 122.240 120.570 -0.135 0.000 3.002 24 I HA 0.683 4.853 4.170 -0.000 0.000 0.310 24 I C -0.580 175.465 176.117 -0.120 0.000 1.087 24 I CA -1.150 60.025 61.300 -0.209 0.000 1.017 24 I CB 2.130 39.816 38.000 -0.523 0.000 1.226 24 I HN 0.412 nan 8.210 nan 0.000 0.443 25 K N 4.069 124.420 120.400 -0.082 0.000 2.240 25 K HA 0.615 4.934 4.320 -0.000 0.000 0.271 25 K C -1.455 175.141 176.600 -0.007 0.000 1.018 25 K CA -0.570 55.705 56.287 -0.019 0.000 0.874 25 K CB 1.089 33.594 32.500 0.008 0.000 1.098 25 K HN 0.649 nan 8.250 nan 0.000 0.458 26 L N 6.403 127.654 121.223 0.047 0.000 2.325 26 L HA 0.430 4.769 4.340 -0.000 0.000 0.278 26 L C -1.573 175.446 176.870 0.248 0.000 1.023 26 L CA -2.054 52.846 54.840 0.101 0.000 0.811 26 L CB 1.840 43.999 42.059 0.168 0.000 1.249 26 L HN 0.600 nan 8.230 nan 0.000 0.431 27 P HA 0.043 nan 4.420 nan 0.000 0.255 27 P C 0.146 177.542 177.300 0.161 0.000 1.248 27 P CA 0.159 63.414 63.100 0.257 0.000 0.807 27 P CB 0.385 32.342 31.700 0.428 0.000 1.150 28 D N -0.162 120.299 120.400 0.102 0.000 2.133 28 D HA -0.219 4.421 4.640 -0.000 0.000 0.195 28 D C 1.863 178.152 176.300 -0.017 0.000 0.997 28 D CA 1.367 55.397 54.000 0.051 0.000 0.840 28 D CB -1.206 39.614 40.800 0.035 0.000 0.947 28 D HN 0.326 nan 8.370 nan 0.000 0.452 29 H N -1.082 117.871 119.070 -0.195 0.000 2.394 29 H HA -0.198 4.357 4.556 -0.000 0.000 0.297 29 H C 1.482 176.542 175.328 -0.447 0.000 1.113 29 H CA 1.794 57.612 56.048 -0.384 0.000 1.277 29 H CB -0.164 29.233 29.762 -0.609 0.000 1.370 29 H HN 0.310 nan 8.280 nan 0.000 0.506 30 Y N -1.859 118.393 120.300 -0.080 0.000 2.343 30 Y HA -0.006 4.544 4.550 -0.000 0.000 0.294 30 Y C 2.663 178.578 175.900 0.026 0.000 1.122 30 Y CA 0.593 58.675 58.100 -0.031 0.000 1.173 30 Y CB 0.007 38.476 38.460 0.015 0.000 1.077 30 Y HN 0.023 nan 8.280 nan 0.000 0.542 31 V N 0.143 120.163 119.914 0.178 0.000 2.332 31 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 31 V C 2.433 178.557 176.094 0.050 0.000 1.055 31 V CA 2.264 64.632 62.300 0.114 0.000 1.038 31 V CB -0.993 30.886 31.823 0.094 0.000 0.651 31 V HN 0.584 nan 8.190 nan 0.000 0.450 32 S N 0.064 115.761 115.700 -0.006 0.000 2.442 32 S HA -0.256 4.214 4.470 -0.000 0.000 0.236 32 S C 1.688 176.263 174.600 -0.041 0.000 1.007 32 S CA 1.490 59.666 58.200 -0.039 0.000 0.965 32 S CB -0.402 62.748 63.200 -0.082 0.000 0.773 32 S HN 0.767 nan 8.310 nan 0.000 0.504 33 Q N 0.380 120.156 119.800 -0.039 0.000 2.319 33 Q HA 0.348 4.687 4.340 -0.000 0.000 0.202 33 Q C 1.175 177.212 176.000 0.062 0.000 0.896 33 Q CA 0.168 55.967 55.803 -0.007 0.000 0.942 33 Q CB 0.203 28.927 28.738 -0.024 0.000 1.083 33 Q HN 0.735 nan 8.270 nan 0.000 0.510 34 G N 1.792 110.643 108.800 0.085 0.000 2.176 34 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.252 34 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.252 34 G C -0.168 174.853 174.900 0.201 0.000 1.024 34 G CA 0.131 45.304 45.100 0.122 0.000 0.755 34 G HN 0.029 nan 8.290 nan 0.000 0.507 35 K N -0.857 119.691 120.400 0.245 0.000 2.156 35 K HA 0.479 4.799 4.320 -0.000 0.000 0.254 35 K C 0.128 176.979 176.600 0.418 0.000 0.950 35 K CA -0.873 55.617 56.287 0.340 0.000 0.849 35 K CB 1.103 33.807 32.500 0.339 0.000 1.100 35 K HN 0.150 nan 8.250 nan 0.000 0.434 36 W N 2.603 123.964 121.300 0.102 0.000 2.129 36 W HA 0.279 4.939 4.660 -0.000 0.000 0.349 36 W C 0.531 177.084 176.519 0.056 0.000 1.279 36 W CA -0.090 57.278 57.345 0.039 0.000 1.306 36 W CB 0.050 29.501 29.460 -0.014 0.000 1.140 36 W HN 0.476 nan 8.180 nan 0.000 0.613 37 F N -1.387 118.540 119.950 -0.039 0.000 2.613 37 F HA 0.763 5.289 4.527 -0.000 0.000 0.310 37 F C -1.355 174.334 175.800 -0.185 0.000 1.085 37 F CA -1.729 56.089 58.000 -0.305 0.000 0.945 37 F CB 0.731 39.196 39.000 -0.891 0.000 1.298 37 F HN -0.077 nan 8.300 nan 0.000 0.455 38 V N 3.592 123.452 119.914 -0.089 0.000 2.357 38 V HA 0.378 4.497 4.120 -0.000 0.000 0.284 38 V C -0.438 175.646 176.094 -0.015 0.000 1.018 38 V CA -0.627 61.613 62.300 -0.101 0.000 0.841 38 V CB 1.386 33.112 31.823 -0.162 0.000 0.991 38 V HN 0.841 nan 8.190 nan 0.000 0.437 39 L N 7.230 128.505 121.223 0.087 0.000 2.292 39 L HA 0.747 5.086 4.340 -0.000 0.000 0.284 39 L C -0.720 176.284 176.870 0.222 0.000 1.065 39 L CA -0.224 54.692 54.840 0.126 0.000 0.806 39 L CB 0.787 42.943 42.059 0.162 0.000 1.175 39 L HN 0.689 nan 8.230 nan 0.000 0.431 40 F N 2.384 122.282 119.950 -0.085 0.000 2.603 40 F HA 0.829 5.356 4.527 -0.000 0.000 0.317 40 F C -0.582 175.253 175.800 0.058 0.000 1.066 40 F CA -0.706 57.265 58.000 -0.050 0.000 0.941 40 F CB 1.454 40.302 39.000 -0.252 0.000 1.291 40 F HN 0.443 nan 8.300 nan 0.000 0.472 41 S N 0.748 116.527 115.700 0.132 0.000 2.607 41 S HA 0.750 5.220 4.470 -0.000 0.000 0.303 41 S C -1.399 173.376 174.600 0.291 0.000 1.086 41 S CA -0.505 57.757 58.200 0.104 0.000 0.995 41 S CB 1.630 64.916 63.200 0.144 0.000 1.084 41 S HN 1.224 nan 8.310 nan 0.000 0.507 42 H N -0.778 118.403 119.070 0.185 0.000 2.996 42 H HA 0.466 5.022 4.556 -0.000 0.000 0.368 42 H C -2.902 172.505 175.328 0.131 0.000 1.185 42 H CA -1.840 54.345 56.048 0.228 0.000 1.160 42 H CB 1.041 31.039 29.762 0.394 0.000 1.820 42 H HN 0.398 nan 8.280 nan 0.000 0.547 43 P HA -0.072 nan 4.420 nan 0.000 0.215 43 P C 0.184 177.413 177.300 -0.118 0.000 1.157 43 P CA 2.015 65.121 63.100 0.009 0.000 0.874 43 P CB 0.349 32.046 31.700 -0.005 0.000 0.790 44 A N -1.173 121.567 122.820 -0.134 0.000 2.582 44 A HA 0.398 4.717 4.320 -0.000 0.000 0.297 44 A C -1.267 176.143 177.584 -0.290 0.000 1.059 44 A CA -0.717 51.192 52.037 -0.213 0.000 0.705 44 A CB 0.532 19.314 19.000 -0.365 0.000 1.279 44 A HN -0.154 nan 8.150 nan 0.000 0.404 45 D N 0.286 120.399 120.400 -0.479 0.000 2.378 45 D HA 0.411 5.050 4.640 -0.000 0.000 0.238 45 D C 0.420 176.128 176.300 -0.986 0.000 1.180 45 D CA 0.814 53.979 54.000 -1.391 0.000 0.895 45 D CB -0.185 40.006 40.800 -1.015 0.000 1.192 45 D HN 0.618 nan 8.370 nan 0.000 0.438 46 F N -2.029 117.048 119.950 -1.454 0.000 3.074 46 F HA -0.249 4.278 4.527 -0.000 0.000 0.289 46 F C 0.588 176.133 175.800 -0.424 0.000 0.863 46 F CA 0.665 58.260 58.000 -0.675 0.000 1.121 46 F CB -2.124 36.599 39.000 -0.463 0.000 1.169 46 F HN 0.269 nan 8.300 nan 0.000 0.570 47 T N -2.584 111.797 114.554 -0.288 0.000 2.856 47 T HA 0.577 4.927 4.350 -0.000 0.000 0.283 47 T C -1.385 173.324 174.700 0.015 0.000 1.008 47 T CA -1.642 60.392 62.100 -0.109 0.000 0.997 47 T CB 2.965 71.773 68.868 -0.100 0.000 0.992 47 T HN -0.171 nan 8.240 nan 0.000 0.454 48 P HA 0.016 nan 4.420 nan 0.000 0.216 48 P C 1.691 179.063 177.300 0.121 0.000 1.156 48 P CA 0.418 63.561 63.100 0.071 0.000 0.855 48 P CB -0.079 31.645 31.700 0.041 0.000 0.786 49 V N 0.884 120.865 119.914 0.113 0.000 2.343 49 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 49 V C 2.698 178.916 176.094 0.207 0.000 1.051 49 V CA 2.411 64.793 62.300 0.137 0.000 1.036 49 V CB -1.573 30.322 31.823 0.121 0.000 0.654 49 V HN 0.153 nan 8.190 nan 0.000 0.451 50 S N -0.196 115.652 115.700 0.246 0.000 2.370 50 S HA -0.223 4.247 4.470 -0.000 0.000 0.226 50 S C 2.074 176.982 174.600 0.512 0.000 1.033 50 S CA 1.973 60.407 58.200 0.391 0.000 1.011 50 S CB -0.529 62.856 63.200 0.309 0.000 0.852 50 S HN 0.686 nan 8.310 nan 0.000 0.457 51 T N 2.334 117.160 114.554 0.452 0.000 2.684 51 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 51 T C 2.411 177.257 174.700 0.243 0.000 1.036 51 T CA 1.910 64.204 62.100 0.323 0.000 1.148 51 T CB -0.952 68.083 68.868 0.278 0.000 0.863 51 T HN 0.793 nan 8.240 nan 0.000 0.436 52 T N 1.042 115.726 114.554 0.217 0.000 2.833 52 T HA -0.102 4.248 4.350 -0.000 0.000 0.269 52 T C 1.726 176.517 174.700 0.152 0.000 1.054 52 T CA 1.301 63.497 62.100 0.160 0.000 1.135 52 T CB -0.368 68.572 68.868 0.120 0.000 0.869 52 T HN 0.528 nan 8.240 nan 0.000 0.466 53 E N 0.213 120.540 120.200 0.213 0.000 2.076 53 E HA 0.062 4.411 4.350 -0.000 0.000 0.190 53 E C 1.831 178.586 176.600 0.258 0.000 0.979 53 E CA 0.752 57.248 56.400 0.159 0.000 0.807 53 E CB -0.300 29.521 29.700 0.202 0.000 0.761 53 E HN 0.476 nan 8.360 nan 0.000 0.454 54 F N 0.943 121.037 119.950 0.241 0.000 2.126 54 F HA -0.211 4.315 4.527 -0.000 0.000 0.299 54 F C 2.321 178.219 175.800 0.164 0.000 1.096 54 F CA 0.871 59.020 58.000 0.248 0.000 1.255 54 F CB -0.492 38.441 39.000 -0.112 0.000 0.997 54 F HN -0.136 nan 8.300 nan 0.000 0.479 55 V N -1.173 118.879 119.914 0.229 0.000 2.295 55 V HA -0.317 3.802 4.120 -0.000 0.000 0.246 55 V C 2.537 178.696 176.094 0.110 0.000 1.049 55 V CA 2.065 64.445 62.300 0.134 0.000 1.024 55 V CB -0.960 30.923 31.823 0.100 0.000 0.648 55 V HN 0.428 nan 8.190 nan 0.000 0.447 56 S N -0.617 115.114 115.700 0.053 0.000 2.359 56 S HA -0.228 4.242 4.470 -0.000 0.000 0.224 56 S C 1.900 176.451 174.600 -0.083 0.000 1.035 56 S CA 1.980 60.143 58.200 -0.062 0.000 1.018 56 S CB -0.468 62.620 63.200 -0.186 0.000 0.876 56 S HN 0.519 nan 8.310 nan 0.000 0.448 57 F N 1.650 121.561 119.950 -0.066 0.000 2.134 57 F HA -0.011 4.516 4.527 -0.000 0.000 0.299 57 F C 2.661 178.557 175.800 0.161 0.000 1.097 57 F CA 1.027 58.966 58.000 -0.101 0.000 1.264 57 F CB -0.614 38.118 39.000 -0.446 0.000 1.001 57 F HN 0.307 nan 8.300 nan 0.000 0.479 58 A N 0.166 123.251 122.820 0.441 0.000 1.902 58 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 58 A C 2.208 179.950 177.584 0.263 0.000 1.181 58 A CA 1.407 53.655 52.037 0.352 0.000 0.623 58 A CB -0.605 18.494 19.000 0.165 0.000 0.818 58 A HN 0.295 nan 8.150 nan 0.000 0.443 59 R N -0.904 119.703 120.500 0.177 0.000 2.189 59 R HA -0.014 4.325 4.340 -0.000 0.000 0.223 59 R C 1.475 177.863 176.300 0.146 0.000 1.092 59 R CA 1.149 57.326 56.100 0.129 0.000 0.989 59 R CB -0.137 30.204 30.300 0.068 0.000 0.876 59 R HN 0.433 nan 8.270 nan 0.000 0.457 60 R N -0.853 119.761 120.500 0.190 0.000 2.393 60 R HA 0.028 4.367 4.340 -0.000 0.000 0.244 60 R C 1.089 177.591 176.300 0.337 0.000 0.920 60 R CA -0.136 56.067 56.100 0.172 0.000 1.076 60 R CB 0.113 30.462 30.300 0.082 0.000 1.119 60 R HN 0.167 nan 8.270 nan 0.000 0.524 61 Y N 1.661 122.114 120.300 0.256 0.000 2.224 61 Y HA -0.233 4.316 4.550 -0.000 0.000 0.289 61 Y C 2.200 178.240 175.900 0.232 0.000 1.146 61 Y CA 1.760 60.036 58.100 0.293 0.000 1.182 61 Y CB 0.167 38.789 38.460 0.269 0.000 0.983 61 Y HN -0.032 nan 8.280 nan 0.000 0.524 62 E N 0.449 120.735 120.200 0.143 0.000 2.106 62 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 62 E C 1.695 178.281 176.600 -0.022 0.000 0.984 62 E CA 1.744 58.159 56.400 0.026 0.000 0.806 62 E CB -0.407 29.341 29.700 0.079 0.000 0.750 62 E HN 0.480 nan 8.360 nan 0.000 0.458 63 D N -0.724 119.667 120.400 -0.015 0.000 2.117 63 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 63 D C 1.772 177.951 176.300 -0.201 0.000 0.987 63 D CA 0.875 54.816 54.000 -0.098 0.000 0.829 63 D CB -0.406 40.296 40.800 -0.163 0.000 0.961 63 D HN 0.237 nan 8.370 nan 0.000 0.460 64 F N 1.323 121.186 119.950 -0.145 0.000 2.102 64 F HA -0.169 4.357 4.527 -0.000 0.000 0.298 64 F C 2.683 178.369 175.800 -0.190 0.000 1.105 64 F CA 0.999 58.893 58.000 -0.177 0.000 1.239 64 F CB -0.197 38.702 39.000 -0.168 0.000 0.991 64 F HN -0.101 nan 8.300 nan 0.000 0.474 65 Q N 0.385 120.133 119.800 -0.088 0.000 2.096 65 Q HA -0.243 4.096 4.340 -0.000 0.000 0.204 65 Q C 2.283 178.248 176.000 -0.059 0.000 0.982 65 Q CA 1.909 57.634 55.803 -0.129 0.000 0.850 65 Q CB -0.696 27.896 28.738 -0.243 0.000 0.901 65 Q HN 0.547 nan 8.270 nan 0.000 0.422 66 R N 0.495 120.961 120.500 -0.056 0.000 2.235 66 R HA -0.023 4.317 4.340 -0.000 0.000 0.213 66 R C 1.891 178.165 176.300 -0.043 0.000 1.059 66 R CA 0.690 56.769 56.100 -0.036 0.000 0.997 66 R CB -0.283 30.001 30.300 -0.026 0.000 0.884 66 R HN 0.190 nan 8.270 nan 0.000 0.462 67 L N 0.659 121.841 121.223 -0.069 0.000 2.492 67 L HA 0.181 4.521 4.340 -0.000 0.000 0.223 67 L C 0.845 177.654 176.870 -0.101 0.000 1.132 67 L CA 0.687 55.463 54.840 -0.108 0.000 0.850 67 L CB -0.062 41.894 42.059 -0.171 0.000 0.966 67 L HN 0.657 nan 8.230 nan 0.000 0.454 68 G N 0.801 109.581 108.800 -0.033 0.000 2.225 68 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.264 68 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.264 68 G C -0.210 174.740 174.900 0.083 0.000 1.060 68 G CA 0.074 45.192 45.100 0.030 0.000 0.833 68 G HN 0.118 nan 8.290 nan 0.000 0.498 69 V N 0.536 120.497 119.914 0.078 0.000 2.448 69 V HA 0.498 4.618 4.120 -0.000 0.000 0.295 69 V C -0.096 176.061 176.094 0.105 0.000 1.025 69 V CA -1.124 61.267 62.300 0.150 0.000 0.859 69 V CB 1.857 33.806 31.823 0.209 0.000 0.988 69 V HN 0.300 nan 8.190 nan 0.000 0.431 70 D N 3.335 123.780 120.400 0.077 0.000 2.277 70 D HA 0.641 5.281 4.640 -0.000 0.000 0.250 70 D C -0.569 175.635 176.300 -0.159 0.000 1.032 70 D CA -0.205 53.808 54.000 0.022 0.000 0.947 70 D CB 2.357 43.234 40.800 0.128 0.000 1.159 70 D HN 0.295 nan 8.370 nan 0.000 0.460 71 L N 1.389 122.503 121.223 -0.182 0.000 2.334 71 L HA 0.633 4.973 4.340 -0.000 0.000 0.273 71 L C -0.227 176.483 176.870 -0.266 0.000 1.013 71 L CA -0.823 53.745 54.840 -0.453 0.000 0.816 71 L CB 2.245 43.688 42.059 -1.028 0.000 1.278 71 L HN 0.212 nan 8.230 nan 0.000 0.431 72 I N 0.800 121.212 120.570 -0.264 0.000 2.586 72 I HA 0.580 4.750 4.170 -0.000 0.000 0.288 72 I C -0.193 175.700 176.117 -0.374 0.000 1.147 72 I CA -0.105 61.100 61.300 -0.159 0.000 1.047 72 I CB 1.746 39.673 38.000 -0.121 0.000 1.244 72 I HN 0.643 nan 8.210 nan 0.000 0.429 73 G N 5.935 114.491 108.800 -0.407 0.000 2.557 73 G HA2 0.711 4.670 3.960 -0.000 0.000 0.302 73 G HA3 0.711 4.670 3.960 -0.000 0.000 0.302 73 G C -1.598 173.115 174.900 -0.313 0.000 1.311 73 G CA -0.543 44.057 45.100 -0.833 0.000 1.030 73 G HN 0.616 nan 8.290 nan 0.000 0.509 74 L N -0.059 121.042 121.223 -0.202 0.000 2.611 74 L HA 0.656 4.996 4.340 -0.000 0.000 0.260 74 L C -0.304 176.487 176.870 -0.131 0.000 0.924 74 L CA -0.270 54.519 54.840 -0.084 0.000 0.901 74 L CB 1.710 43.740 42.059 -0.048 0.000 1.369 74 L HN 1.043 nan 8.230 nan 0.000 0.415 75 S N 2.120 117.753 115.700 -0.111 0.000 2.671 75 S HA 0.570 5.039 4.470 -0.000 0.000 0.277 75 S C 0.517 175.110 174.600 -0.011 0.000 1.165 75 S CA -0.125 57.945 58.200 -0.217 0.000 0.822 75 S CB 1.167 63.997 63.200 -0.616 0.000 1.150 75 S HN 1.594 nan 8.310 nan 0.000 0.479 76 V N -1.423 118.487 119.914 -0.007 0.000 3.510 76 V HA 0.218 4.338 4.120 -0.000 0.000 0.270 76 V C 0.217 176.315 176.094 0.006 0.000 1.201 76 V CA 0.321 62.625 62.300 0.008 0.000 1.166 76 V CB -1.445 30.367 31.823 -0.019 0.000 0.825 76 V HN 0.723 nan 8.190 nan 0.000 0.484 77 D N 2.255 122.668 120.400 0.022 0.000 2.357 77 D HA 0.240 4.880 4.640 -0.000 0.000 0.242 77 D C 0.704 176.863 176.300 -0.235 0.000 1.153 77 D CA 0.793 54.765 54.000 -0.048 0.000 0.918 77 D CB 1.560 42.357 40.800 -0.006 0.000 1.181 77 D HN 0.587 nan 8.370 nan 0.000 0.435 78 S N -0.464 115.101 115.700 -0.226 0.000 2.614 78 S HA 0.079 4.548 4.470 -0.000 0.000 0.265 78 S C 1.388 175.633 174.600 -0.592 0.000 1.303 78 S CA -0.872 57.165 58.200 -0.273 0.000 1.000 78 S CB 1.148 64.346 63.200 -0.003 0.000 0.935 78 S HN 0.260 nan 8.310 nan 0.000 0.551 79 V N 1.156 120.733 119.914 -0.562 0.000 2.392 79 V HA -0.181 3.939 4.120 -0.000 0.000 0.249 79 V C 1.995 177.819 176.094 -0.450 0.000 1.059 79 V CA 2.112 64.081 62.300 -0.550 0.000 1.051 79 V CB -1.328 30.173 31.823 -0.537 0.000 0.658 79 V HN 0.857 nan 8.190 nan 0.000 0.455 80 F N 0.080 120.001 119.950 -0.049 0.000 2.171 80 F HA -0.152 4.374 4.527 -0.000 0.000 0.300 80 F C 2.672 178.514 175.800 0.071 0.000 1.090 80 F CA 1.515 59.528 58.000 0.022 0.000 1.293 80 F CB -0.963 38.047 39.000 0.018 0.000 1.013 80 F HN 0.009 nan 8.300 nan 0.000 0.486 81 S N -1.064 114.735 115.700 0.164 0.000 2.383 81 S HA -0.177 4.293 4.470 -0.000 0.000 0.227 81 S C 1.823 176.598 174.600 0.292 0.000 1.026 81 S CA 1.071 59.413 58.200 0.236 0.000 0.981 81 S CB -0.418 62.874 63.200 0.153 0.000 0.818 81 S HN 0.371 nan 8.310 nan 0.000 0.472 82 H N 1.336 120.488 119.070 0.137 0.000 2.321 82 H HA 0.033 4.589 4.556 -0.000 0.000 0.300 82 H C 2.104 177.507 175.328 0.125 0.000 1.087 82 H CA 1.106 57.236 56.048 0.137 0.000 1.319 82 H CB -0.720 29.081 29.762 0.065 0.000 1.379 82 H HN 0.375 nan 8.280 nan 0.000 0.501 83 I N 0.512 121.226 120.570 0.239 0.000 2.202 83 I HA -0.226 3.943 4.170 -0.000 0.000 0.242 83 I C 2.327 178.570 176.117 0.211 0.000 1.091 83 I CA 1.018 62.423 61.300 0.175 0.000 1.368 83 I CB -0.156 37.932 38.000 0.146 0.000 1.058 83 I HN 0.053 nan 8.210 nan 0.000 0.410 84 K N 0.063 120.641 120.400 0.297 0.000 2.063 84 K HA -0.249 4.071 4.320 -0.000 0.000 0.208 84 K C 1.793 178.668 176.600 0.459 0.000 1.048 84 K CA 1.479 58.005 56.287 0.397 0.000 0.928 84 K CB -0.751 32.033 32.500 0.473 0.000 0.713 84 K HN 0.426 nan 8.250 nan 0.000 0.442 85 W N 2.457 123.759 121.300 0.003 0.000 2.358 85 W HA -0.120 4.540 4.660 -0.000 0.000 0.303 85 W C 1.747 178.168 176.519 -0.164 0.000 1.208 85 W CA 1.289 58.337 57.345 -0.495 0.000 1.274 85 W CB -0.202 28.751 29.460 -0.844 0.000 1.138 85 W HN 0.025 nan 8.180 nan 0.000 0.515 86 K N -0.095 120.254 120.400 -0.084 0.000 2.097 86 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 86 K C 1.933 178.503 176.600 -0.051 0.000 1.049 86 K CA 1.687 57.856 56.287 -0.197 0.000 0.933 86 K CB -0.306 32.108 32.500 -0.142 0.000 0.717 86 K HN 0.216 nan 8.250 nan 0.000 0.442 87 E N -0.156 120.090 120.200 0.077 0.000 2.051 87 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 87 E C 1.754 178.458 176.600 0.174 0.000 0.991 87 E CA 1.252 57.722 56.400 0.117 0.000 0.799 87 E CB -0.156 29.652 29.700 0.180 0.000 0.748 87 E HN 0.397 nan 8.360 nan 0.000 0.449 88 W N 1.471 122.849 121.300 0.130 0.000 2.335 88 W HA -0.191 4.469 4.660 -0.000 0.000 0.311 88 W C 1.911 178.520 176.519 0.151 0.000 1.213 88 W CA 1.525 59.008 57.345 0.231 0.000 1.274 88 W CB -0.170 29.451 29.460 0.268 0.000 1.148 88 W HN -0.034 nan 8.180 nan 0.000 0.498 89 I N 0.115 120.841 120.570 0.260 0.000 2.252 89 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 89 I C 2.426 178.483 176.117 -0.100 0.000 1.102 89 I CA 1.920 63.270 61.300 0.083 0.000 1.385 89 I CB -0.737 37.187 38.000 -0.126 0.000 1.064 89 I HN 0.074 nan 8.210 nan 0.000 0.414 90 E N 1.106 121.250 120.200 -0.095 0.000 2.077 90 E HA -0.275 4.075 4.350 -0.000 0.000 0.193 90 E C 2.379 178.888 176.600 -0.152 0.000 0.989 90 E CA 1.205 57.541 56.400 -0.107 0.000 0.800 90 E CB 0.044 29.695 29.700 -0.081 0.000 0.746 90 E HN 0.264 nan 8.360 nan 0.000 0.452 91 R N -0.771 119.617 120.500 -0.187 0.000 2.066 91 R HA -0.111 4.228 4.340 -0.000 0.000 0.232 91 R C 2.284 178.280 176.300 -0.506 0.000 1.131 91 R CA 1.698 57.608 56.100 -0.317 0.000 0.955 91 R CB -0.069 30.034 30.300 -0.329 0.000 0.851 91 R HN 0.383 nan 8.270 nan 0.000 0.432 92 H N -1.038 117.673 119.070 -0.599 0.000 2.431 92 H HA 0.060 4.615 4.556 -0.000 0.000 0.295 92 H C 2.008 177.099 175.328 -0.395 0.000 1.038 92 H CA 1.217 56.869 56.048 -0.660 0.000 1.360 92 H CB 0.387 29.330 29.762 -1.366 0.000 1.433 92 H HN 0.223 nan 8.280 nan 0.000 0.536 93 I N -0.354 120.086 120.570 -0.217 0.000 3.035 93 I HA 0.063 4.232 4.170 -0.000 0.000 0.271 93 I C 1.529 177.602 176.117 -0.073 0.000 1.190 93 I CA 0.696 61.953 61.300 -0.073 0.000 1.472 93 I CB 0.490 38.500 38.000 0.016 0.000 1.116 93 I HN 0.331 nan 8.210 nan 0.000 0.443 94 G N 1.519 110.254 108.800 -0.107 0.000 2.136 94 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.242 94 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.242 94 G C 0.083 174.947 174.900 -0.060 0.000 0.989 94 G CA 0.004 45.052 45.100 -0.086 0.000 0.682 94 G HN 0.168 nan 8.290 nan 0.000 0.522 95 V N 0.946 120.825 119.914 -0.058 0.000 2.409 95 V HA 0.527 4.647 4.120 -0.000 0.000 0.291 95 V C 0.762 176.811 176.094 -0.074 0.000 1.020 95 V CA -0.938 61.335 62.300 -0.044 0.000 0.848 95 V CB 1.644 33.457 31.823 -0.017 0.000 0.990 95 V HN 0.409 nan 8.190 nan 0.000 0.430 96 R N 4.718 125.174 120.500 -0.075 0.000 2.308 96 R HA 0.420 4.760 4.340 -0.000 0.000 0.305 96 R C -0.842 175.363 176.300 -0.158 0.000 1.053 96 R CA -0.656 55.381 56.100 -0.106 0.000 0.957 96 R CB 0.676 30.927 30.300 -0.082 0.000 1.022 96 R HN 0.510 nan 8.270 nan 0.000 0.461 97 I N 8.273 128.700 120.570 -0.239 0.000 2.301 97 I HA 0.185 4.354 4.170 -0.000 0.000 0.292 97 I C -1.449 174.386 176.117 -0.470 0.000 1.046 97 I CA -2.735 58.315 61.300 -0.417 0.000 1.282 97 I CB 1.137 38.838 38.000 -0.499 0.000 1.409 97 I HN 0.578 nan 8.210 nan 0.000 0.484 98 P HA 0.070 nan 4.420 nan 0.000 0.257 98 P C -0.087 177.096 177.300 -0.195 0.000 1.241 98 P CA 0.413 63.292 63.100 -0.368 0.000 0.816 98 P CB 0.181 31.528 31.700 -0.588 0.000 1.150 99 F N 0.077 119.924 119.950 -0.173 0.000 2.497 99 F HA 0.842 5.369 4.527 -0.000 0.000 0.331 99 F C -2.772 172.810 175.800 -0.363 0.000 1.060 99 F CA -3.745 54.181 58.000 -0.123 0.000 0.989 99 F CB -0.353 38.616 39.000 -0.052 0.000 1.245 99 F HN -0.344 nan 8.300 nan 0.000 0.486 100 P HA 0.405 nan 4.420 nan 0.000 0.276 100 P C -0.908 176.310 177.300 -0.136 0.000 1.244 100 P CA -0.137 62.589 63.100 -0.622 0.000 0.801 100 P CB 1.902 33.319 31.700 -0.471 0.000 1.006 101 I N 1.889 122.371 120.570 -0.145 0.000 2.466 101 I HA 0.346 4.515 4.170 -0.000 0.000 0.289 101 I C 0.596 176.677 176.117 -0.059 0.000 1.026 101 I CA -1.115 60.108 61.300 -0.127 0.000 1.078 101 I CB 1.644 39.412 38.000 -0.388 0.000 1.249 101 I HN 0.159 nan 8.210 nan 0.000 0.429 102 I N 4.926 125.482 120.570 -0.023 0.000 2.692 102 I HA 0.218 4.387 4.170 -0.000 0.000 0.284 102 I C 0.734 176.987 176.117 0.227 0.000 1.159 102 I CA 0.217 61.551 61.300 0.058 0.000 1.423 102 I CB 0.818 38.827 38.000 0.015 0.000 1.380 102 I HN 0.639 nan 8.210 nan 0.000 0.580 103 A N 4.300 127.234 122.820 0.190 0.000 2.288 103 A HA 0.433 4.753 4.320 -0.000 0.000 0.320 103 A C -0.370 177.235 177.584 0.036 0.000 1.217 103 A CA -0.323 51.789 52.037 0.125 0.000 0.840 103 A CB 0.620 19.551 19.000 -0.115 0.000 1.179 103 A HN 0.730 nan 8.150 nan 0.000 0.504 104 D N 2.683 123.100 120.400 0.028 0.000 2.938 104 D HA 0.282 4.922 4.640 -0.000 0.000 0.369 104 D C -2.606 173.689 176.300 -0.007 0.000 1.301 104 D CA -1.447 52.559 54.000 0.009 0.000 0.805 104 D CB 0.738 41.549 40.800 0.018 0.000 1.161 104 D HN 0.291 nan 8.370 nan 0.000 0.474 105 P HA 0.124 nan 4.420 nan 0.000 0.271 105 P C 0.134 177.422 177.300 -0.020 0.000 1.216 105 P CA 0.286 63.373 63.100 -0.022 0.000 0.776 105 P CB 1.447 33.136 31.700 -0.018 0.000 0.881 106 Q N 1.607 121.390 119.800 -0.028 0.000 3.689 106 Q HA -0.152 4.188 4.340 -0.000 0.000 0.191 106 Q C 1.101 177.088 176.000 -0.022 0.000 0.765 106 Q CA 1.524 57.312 55.803 -0.024 0.000 1.068 106 Q CB -2.562 26.167 28.738 -0.016 0.000 0.826 106 Q HN 0.924 nan 8.270 nan 0.000 1.104 107 G N -0.196 108.593 108.800 -0.017 0.000 2.143 107 G HA2 -0.355 3.604 3.960 -0.000 0.000 0.248 107 G HA3 -0.355 3.604 3.960 -0.000 0.000 0.248 107 G C 0.704 175.603 174.900 -0.002 0.000 0.991 107 G CA 1.499 46.595 45.100 -0.008 0.000 0.689 107 G HN 0.391 nan 8.290 nan 0.000 0.522 108 T N -0.131 114.420 114.554 -0.006 0.000 2.746 108 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 108 T C 2.550 177.244 174.700 -0.009 0.000 1.039 108 T CA 1.712 63.807 62.100 -0.008 0.000 1.142 108 T CB -0.085 68.777 68.868 -0.010 0.000 0.866 108 T HN 0.325 nan 8.240 nan 0.000 0.444 109 V N 1.708 121.621 119.914 -0.003 0.000 2.323 109 V HA -0.087 4.033 4.120 -0.000 0.000 0.244 109 V C 2.956 179.056 176.094 0.009 0.000 1.041 109 V CA 1.429 63.726 62.300 -0.005 0.000 1.025 109 V CB -1.342 30.487 31.823 0.010 0.000 0.656 109 V HN 0.514 nan 8.190 nan 0.000 0.451 110 A N 0.188 123.029 122.820 0.035 0.000 1.903 110 A HA -0.321 3.999 4.320 -0.000 0.000 0.219 110 A C 2.387 180.018 177.584 0.079 0.000 1.191 110 A CA 2.447 54.529 52.037 0.075 0.000 0.638 110 A CB -0.607 18.433 19.000 0.066 0.000 0.823 110 A HN 0.508 nan 8.150 nan 0.000 0.451 111 R N -1.679 118.845 120.500 0.040 0.000 2.075 111 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 111 R C 2.500 178.810 176.300 0.017 0.000 1.126 111 R CA 1.542 57.659 56.100 0.029 0.000 0.963 111 R CB -0.261 30.043 30.300 0.007 0.000 0.858 111 R HN 0.460 nan 8.270 nan 0.000 0.435 112 R N 1.025 121.518 120.500 -0.012 0.000 2.096 112 R HA -0.040 4.300 4.340 -0.000 0.000 0.235 112 R C 1.626 177.895 176.300 -0.053 0.000 1.127 112 R CA 1.300 57.369 56.100 -0.052 0.000 0.968 112 R CB -0.191 30.053 30.300 -0.093 0.000 0.861 112 R HN 0.190 nan 8.270 nan 0.000 0.440 113 L N -0.767 120.448 121.223 -0.014 0.000 2.628 113 L HA 0.323 4.663 4.340 -0.000 0.000 0.229 113 L C 0.784 177.861 176.870 0.345 0.000 1.137 113 L CA 0.235 55.110 54.840 0.058 0.000 0.909 113 L CB 0.113 42.112 42.059 -0.100 0.000 1.137 113 L HN 0.468 nan 8.230 nan 0.000 0.470 114 G N 1.012 109.947 108.800 0.225 0.000 2.295 114 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.287 114 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.287 114 G C 0.593 175.726 174.900 0.388 0.000 1.055 114 G CA 0.218 45.447 45.100 0.216 0.000 0.922 114 G HN 0.390 nan 8.290 nan 0.000 0.503 115 L N -1.197 120.262 121.223 0.393 0.000 2.592 115 L HA 0.329 4.668 4.340 -0.000 0.000 0.227 115 L C 1.262 178.369 176.870 0.394 0.000 1.127 115 L CA 0.110 55.220 54.840 0.450 0.000 0.884 115 L CB 0.145 42.409 42.059 0.341 0.000 1.065 115 L HN 0.251 nan 8.230 nan 0.000 0.457 116 L N 0.313 121.727 121.223 0.318 0.000 2.255 116 L HA 0.309 4.648 4.340 -0.000 0.000 0.289 116 L C 0.134 177.169 176.870 0.274 0.000 1.046 116 L CA -0.165 54.822 54.840 0.244 0.000 0.816 116 L CB 0.599 42.725 42.059 0.111 0.000 1.197 116 L HN 0.144 nan 8.230 nan 0.000 0.427 117 H N 1.290 120.389 119.070 0.048 0.000 2.748 117 H HA 0.339 4.895 4.556 -0.000 0.000 0.315 117 H C 0.656 175.995 175.328 0.018 0.000 1.429 117 H CA -0.606 55.453 56.048 0.019 0.000 1.444 117 H CB 1.744 31.518 29.762 0.019 0.000 1.827 117 H HN 0.640 nan 8.280 nan 0.000 0.754 118 A N 0.145 123.036 122.820 0.117 0.000 2.119 118 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 118 A C 1.876 179.506 177.584 0.076 0.000 1.153 118 A CA 1.002 53.078 52.037 0.065 0.000 0.692 118 A CB -0.392 18.628 19.000 0.032 0.000 0.799 118 A HN 0.709 nan 8.150 nan 0.000 0.458 119 E N -0.395 119.869 120.200 0.105 0.000 2.153 119 E HA -0.068 4.282 4.350 -0.000 0.000 0.194 119 E C 0.166 176.816 176.600 0.084 0.000 0.988 119 E CA 1.024 57.475 56.400 0.086 0.000 0.811 119 E CB 0.047 29.800 29.700 0.088 0.000 0.746 119 E HN 0.411 nan 8.360 nan 0.000 0.466 120 S N -2.287 113.472 115.700 0.099 0.000 2.572 120 S HA 0.449 4.918 4.470 -0.000 0.000 0.274 120 S C 0.204 174.847 174.600 0.072 0.000 1.150 120 S CA -0.083 58.174 58.200 0.094 0.000 0.944 120 S CB 1.641 64.922 63.200 0.135 0.000 1.071 120 S HN 0.118 nan 8.310 nan 0.000 0.479 121 A N 3.091 125.937 122.820 0.043 0.000 1.948 121 A HA -0.051 4.269 4.320 -0.000 0.000 0.220 121 A C 1.763 179.333 177.584 -0.023 0.000 1.177 121 A CA 2.778 54.821 52.037 0.010 0.000 0.636 121 A CB -0.828 18.171 19.000 -0.001 0.000 0.815 121 A HN 1.304 nan 8.150 nan 0.000 0.449 122 T N -6.353 108.162 114.554 -0.066 0.000 3.154 122 T HA 0.283 4.633 4.350 -0.000 0.000 0.258 122 T C 0.314 174.752 174.700 -0.436 0.000 0.899 122 T CA 0.214 62.162 62.100 -0.253 0.000 0.908 122 T CB 0.034 68.716 68.868 -0.309 0.000 1.260 122 T HN 0.441 nan 8.240 nan 0.000 0.521 123 H N 2.182 121.263 119.070 0.019 0.000 2.600 123 H HA 0.600 5.155 4.556 -0.000 0.000 0.357 123 H C -0.123 175.226 175.328 0.036 0.000 1.106 123 H CA -0.529 55.525 56.048 0.011 0.000 1.193 123 H CB 1.773 31.536 29.762 0.002 0.000 1.594 123 H HN 0.298 nan 8.280 nan 0.000 0.526 124 T N -0.183 114.462 114.554 0.152 0.000 2.900 124 T HA 0.274 4.623 4.350 -0.000 0.000 0.307 124 T C 1.079 175.857 174.700 0.130 0.000 1.065 124 T CA -0.593 61.589 62.100 0.136 0.000 1.105 124 T CB 0.574 69.513 68.868 0.118 0.000 0.979 124 T HN 0.429 nan 8.240 nan 0.000 0.544 125 V N 0.966 120.940 119.914 0.101 0.000 3.851 125 V HA 0.392 4.512 4.120 -0.000 0.000 0.268 125 V C 0.594 176.766 176.094 0.131 0.000 0.933 125 V CA -0.962 61.378 62.300 0.067 0.000 0.934 125 V CB -0.262 31.500 31.823 -0.100 0.000 1.231 125 V HN 0.904 nan 8.190 nan 0.000 0.412 126 R N 0.890 121.481 120.500 0.152 0.000 2.666 126 R HA 0.532 4.871 4.340 -0.000 0.000 0.275 126 R C 0.161 176.545 176.300 0.140 0.000 1.266 126 R CA 0.188 56.407 56.100 0.197 0.000 1.401 126 R CB 0.628 31.062 30.300 0.223 0.000 1.145 126 R HN 0.991 nan 8.270 nan 0.000 0.581 127 G N 0.718 109.569 108.800 0.085 0.000 2.437 127 G HA2 0.510 4.470 3.960 -0.000 0.000 0.319 127 G HA3 0.510 4.470 3.960 -0.000 0.000 0.319 127 G C -0.698 174.129 174.900 -0.122 0.000 1.158 127 G CA -0.325 44.657 45.100 -0.196 0.000 0.899 127 G HN 0.201 nan 8.290 nan 0.000 0.502 128 V N 0.574 120.251 119.914 -0.395 0.000 2.686 128 V HA 0.540 4.660 4.120 -0.000 0.000 0.306 128 V C -1.318 174.532 176.094 -0.407 0.000 1.065 128 V CA -0.655 61.547 62.300 -0.163 0.000 0.894 128 V CB 1.632 33.404 31.823 -0.084 0.000 1.004 128 V HN 0.602 nan 8.190 nan 0.000 0.424 129 F N 4.109 124.040 119.950 -0.031 0.000 2.518 129 F HA 0.645 5.171 4.527 -0.000 0.000 0.323 129 F C 0.002 175.729 175.800 -0.123 0.000 1.129 129 F CA -0.599 57.378 58.000 -0.038 0.000 0.920 129 F CB 1.746 40.791 39.000 0.075 0.000 1.160 129 F HN 0.234 nan 8.300 nan 0.000 0.440 130 I N 4.377 124.967 120.570 0.034 0.000 2.321 130 I HA 0.497 4.667 4.170 -0.000 0.000 0.291 130 I C -0.890 175.131 176.117 -0.160 0.000 0.998 130 I CA -0.802 60.484 61.300 -0.023 0.000 1.227 130 I CB 1.322 39.373 38.000 0.085 0.000 1.368 130 I HN 0.210 nan 8.210 nan 0.000 0.466 131 V N 5.205 124.849 119.914 -0.449 0.000 2.531 131 V HA 0.262 4.382 4.120 -0.000 0.000 0.301 131 V C -0.400 175.229 176.094 -0.775 0.000 1.034 131 V CA -0.799 61.077 62.300 -0.707 0.000 0.865 131 V CB 1.939 32.934 31.823 -1.381 0.000 0.995 131 V HN 0.790 nan 8.190 nan 0.000 0.424 132 D N 4.196 124.031 120.400 -0.942 0.000 2.451 132 D HA 0.414 5.053 4.640 -0.000 0.000 0.259 132 D C 1.057 176.812 176.300 -0.909 0.000 1.201 132 D CA -0.111 52.870 54.000 -1.699 0.000 1.028 132 D CB 1.541 41.315 40.800 -1.711 0.000 1.095 132 D HN 0.507 nan 8.370 nan 0.000 0.539 133 A N -0.413 121.922 122.820 -0.808 0.000 2.239 133 A HA -0.040 4.280 4.320 -0.000 0.000 0.209 133 A C 1.796 179.313 177.584 -0.111 0.000 1.171 133 A CA 0.435 52.350 52.037 -0.202 0.000 0.768 133 A CB -0.537 18.482 19.000 0.032 0.000 0.790 133 A HN 0.516 nan 8.150 nan 0.000 0.478 134 R N -1.378 119.012 120.500 -0.184 0.000 2.317 134 R HA 0.238 4.578 4.340 -0.000 0.000 0.208 134 R C 1.182 177.448 176.300 -0.056 0.000 0.914 134 R CA 0.522 56.570 56.100 -0.087 0.000 1.060 134 R CB 0.136 30.384 30.300 -0.087 0.000 1.015 134 R HN 0.594 nan 8.270 nan 0.000 0.498 135 G N 0.701 109.454 108.800 -0.079 0.000 2.157 135 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.239 135 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.239 135 G C 0.038 174.931 174.900 -0.011 0.000 0.982 135 G CA -0.140 44.973 45.100 0.022 0.000 0.650 135 G HN 0.123 nan 8.290 nan 0.000 0.527 136 V N 1.993 121.831 119.914 -0.127 0.000 2.439 136 V HA 0.493 4.613 4.120 -0.000 0.000 0.282 136 V C 1.157 177.176 176.094 -0.125 0.000 1.039 136 V CA -0.828 61.418 62.300 -0.089 0.000 0.913 136 V CB 1.653 33.415 31.823 -0.102 0.000 0.983 136 V HN 0.311 nan 8.190 nan 0.000 0.460 137 I N 5.931 126.498 120.570 -0.004 0.000 2.598 137 I HA 0.150 4.320 4.170 -0.000 0.000 0.284 137 I C 1.223 177.337 176.117 -0.006 0.000 1.140 137 I CA 0.082 61.405 61.300 0.038 0.000 1.420 137 I CB 0.445 38.555 38.000 0.183 0.000 1.387 137 I HN 0.628 nan 8.210 nan 0.000 0.553 138 R N 3.275 123.759 120.500 -0.026 0.000 2.316 138 R HA 0.296 4.636 4.340 -0.000 0.000 0.201 138 R C -0.148 176.174 176.300 0.037 0.000 0.888 138 R CA 0.357 56.453 56.100 -0.006 0.000 1.041 138 R CB 0.662 30.953 30.300 -0.014 0.000 1.115 138 R HN 0.571 nan 8.270 nan 0.000 0.559 139 T N 0.666 115.243 114.554 0.039 0.000 2.957 139 T HA 0.519 4.869 4.350 -0.000 0.000 0.336 139 T C -1.059 173.624 174.700 -0.028 0.000 1.462 139 T CA -0.525 61.590 62.100 0.024 0.000 1.073 139 T CB 2.399 71.289 68.868 0.036 0.000 1.319 139 T HN -0.124 nan 8.240 nan 0.000 0.485 140 M N 3.163 122.715 119.600 -0.079 0.000 2.326 140 M HA 0.586 5.066 4.480 -0.000 0.000 0.292 140 M C -1.612 174.547 176.300 -0.236 0.000 1.081 140 M CA -0.671 54.451 55.300 -0.298 0.000 0.919 140 M CB 2.165 34.610 32.600 -0.259 0.000 1.634 140 M HN 0.327 nan 8.290 nan 0.000 0.451 141 L N 2.601 123.601 121.223 -0.372 0.000 2.386 141 L HA 0.630 4.969 4.340 -0.000 0.000 0.271 141 L C -1.632 175.067 176.870 -0.285 0.000 0.993 141 L CA -0.847 53.922 54.840 -0.118 0.000 0.819 141 L CB 1.635 43.749 42.059 0.092 0.000 1.294 141 L HN 0.553 nan 8.230 nan 0.000 0.414 142 Y N 1.497 121.835 120.300 0.063 0.000 2.376 142 Y HA 0.507 5.057 4.550 -0.000 0.000 0.326 142 Y C -0.604 175.341 175.900 0.076 0.000 0.970 142 Y CA -0.647 57.482 58.100 0.048 0.000 1.248 142 Y CB 1.071 39.517 38.460 -0.023 0.000 1.117 142 Y HN 0.303 nan 8.280 nan 0.000 0.476 143 Y N 4.721 125.056 120.300 0.059 0.000 2.403 143 Y HA 0.534 5.084 4.550 -0.000 0.000 0.323 143 Y C -2.126 173.800 175.900 0.044 0.000 1.226 143 Y CA -2.624 55.508 58.100 0.052 0.000 1.235 143 Y CB 1.131 39.620 38.460 0.048 0.000 1.248 143 Y HN 0.352 nan 8.280 nan 0.000 0.489 144 P HA 0.166 nan 4.420 nan 0.000 0.285 144 P C 0.218 177.596 177.300 0.130 0.000 1.285 144 P CA -0.508 62.657 63.100 0.107 0.000 0.854 144 P CB 1.059 32.798 31.700 0.065 0.000 1.180 145 M N 0.350 120.010 119.600 0.100 0.000 2.106 145 M HA -0.170 4.310 4.480 -0.000 0.000 0.259 145 M C 1.547 177.906 176.300 0.098 0.000 1.068 145 M CA 2.015 57.374 55.300 0.098 0.000 1.100 145 M CB -1.726 30.918 32.600 0.072 0.000 1.351 145 M HN 0.502 nan 8.290 nan 0.000 0.404 146 E N 0.126 120.378 120.200 0.086 0.000 2.489 146 E HA 0.063 4.412 4.350 -0.000 0.000 0.193 146 E C 0.379 177.034 176.600 0.092 0.000 1.057 146 E CA 0.179 56.625 56.400 0.076 0.000 0.866 146 E CB 0.085 29.818 29.700 0.056 0.000 0.916 146 E HN 0.414 nan 8.360 nan 0.000 0.500 147 L N 1.183 122.484 121.223 0.130 0.000 2.482 147 L HA 0.506 4.846 4.340 -0.000 0.000 0.269 147 L C -0.173 176.821 176.870 0.207 0.000 0.967 147 L CA -0.518 54.417 54.840 0.158 0.000 0.851 147 L CB 1.715 43.877 42.059 0.172 0.000 1.242 147 L HN 0.059 nan 8.230 nan 0.000 0.404 148 G N 3.949 112.831 108.800 0.137 0.000 2.569 148 G HA2 0.368 4.328 3.960 -0.000 0.000 0.249 148 G HA3 0.368 4.328 3.960 -0.000 0.000 0.249 148 G C -0.097 174.791 174.900 -0.019 0.000 1.216 148 G CA -0.431 44.712 45.100 0.071 0.000 0.845 148 G HN 0.705 nan 8.290 nan 0.000 0.568 149 R N -1.010 119.343 120.500 -0.244 0.000 2.580 149 R HA 0.405 4.745 4.340 -0.000 0.000 0.267 149 R C -0.547 175.561 176.300 -0.319 0.000 1.125 149 R CA -0.745 55.002 56.100 -0.589 0.000 1.188 149 R CB 0.690 30.553 30.300 -0.728 0.000 1.155 149 R HN 0.319 nan 8.270 nan 0.000 0.586 150 L N 1.749 122.793 121.223 -0.299 0.000 2.283 150 L HA 0.172 4.512 4.340 -0.000 0.000 0.281 150 L C 0.391 177.099 176.870 -0.270 0.000 1.033 150 L CA 0.060 54.788 54.840 -0.187 0.000 0.848 150 L CB 1.549 43.572 42.059 -0.060 0.000 1.226 150 L HN 0.505 nan 8.230 nan 0.000 0.429 151 V N 3.365 123.062 119.914 -0.362 0.000 2.515 151 V HA -0.170 3.949 4.120 -0.000 0.000 0.250 151 V C 1.607 177.503 176.094 -0.330 0.000 1.058 151 V CA 1.711 63.712 62.300 -0.498 0.000 1.064 151 V CB -0.563 30.801 31.823 -0.766 0.000 0.675 151 V HN 0.762 nan 8.190 nan 0.000 0.461 152 D N -0.077 120.173 120.400 -0.249 0.000 2.178 152 D HA -0.188 4.452 4.640 -0.000 0.000 0.201 152 D C 2.158 178.351 176.300 -0.178 0.000 0.980 152 D CA 1.334 55.202 54.000 -0.220 0.000 0.842 152 D CB 0.003 40.742 40.800 -0.103 0.000 0.948 152 D HN 0.499 nan 8.370 nan 0.000 0.472 153 E N 1.170 121.300 120.200 -0.116 0.000 2.118 153 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 153 E C 2.081 178.632 176.600 -0.082 0.000 0.992 153 E CA 0.771 57.134 56.400 -0.061 0.000 0.804 153 E CB -0.357 29.335 29.700 -0.014 0.000 0.741 153 E HN 0.331 nan 8.360 nan 0.000 0.458 154 I N -0.119 120.382 120.570 -0.115 0.000 2.252 154 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 154 I C 2.241 178.286 176.117 -0.120 0.000 1.102 154 I CA 0.728 62.002 61.300 -0.044 0.000 1.385 154 I CB -0.232 37.795 38.000 0.045 0.000 1.064 154 I HN 0.126 nan 8.210 nan 0.000 0.414 155 L N 0.263 121.246 121.223 -0.400 0.000 2.046 155 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 155 L C 2.782 179.335 176.870 -0.529 0.000 1.077 155 L CA 1.277 55.610 54.840 -0.845 0.000 0.747 155 L CB -0.557 40.483 42.059 -1.699 0.000 0.896 155 L HN 0.193 nan 8.230 nan 0.000 0.432 156 R N 0.591 120.946 120.500 -0.241 0.000 2.081 156 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 156 R C 2.320 178.658 176.300 0.063 0.000 1.131 156 R CA 1.505 57.668 56.100 0.106 0.000 0.960 156 R CB -0.256 30.138 30.300 0.156 0.000 0.856 156 R HN 0.289 nan 8.270 nan 0.000 0.436 157 I N 0.567 121.139 120.570 0.004 0.000 2.127 157 I HA -0.303 3.866 4.170 -0.000 0.000 0.241 157 I C 2.484 178.591 176.117 -0.016 0.000 1.075 157 I CA 1.646 62.957 61.300 0.018 0.000 1.334 157 I CB -0.360 37.658 38.000 0.030 0.000 1.040 157 I HN 0.168 nan 8.210 nan 0.000 0.405 158 V N -0.510 119.363 119.914 -0.069 0.000 2.358 158 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 158 V C 2.526 178.430 176.094 -0.316 0.000 1.047 158 V CA 2.018 64.192 62.300 -0.209 0.000 1.035 158 V CB -0.797 30.894 31.823 -0.219 0.000 0.658 158 V HN 0.300 nan 8.190 nan 0.000 0.452 159 K N 1.794 122.095 120.400 -0.165 0.000 2.032 159 K HA -0.038 4.282 4.320 -0.000 0.000 0.209 159 K C 2.106 178.653 176.600 -0.090 0.000 1.048 159 K CA 2.242 58.486 56.287 -0.071 0.000 0.927 159 K CB -1.057 31.560 32.500 0.194 0.000 0.712 159 K HN 0.613 nan 8.250 nan 0.000 0.441 160 A N 0.308 123.090 122.820 -0.062 0.000 1.897 160 A HA -0.004 4.316 4.320 -0.000 0.000 0.215 160 A C 2.244 179.716 177.584 -0.187 0.000 1.181 160 A CA 1.236 53.160 52.037 -0.189 0.000 0.620 160 A CB -0.564 18.375 19.000 -0.102 0.000 0.821 160 A HN 0.302 nan 8.150 nan 0.000 0.443 161 L N -0.598 120.568 121.223 -0.095 0.000 1.994 161 L HA -0.225 4.114 4.340 -0.000 0.000 0.208 161 L C 2.624 179.499 176.870 0.010 0.000 1.071 161 L CA 1.854 56.702 54.840 0.013 0.000 0.745 161 L CB -0.464 41.703 42.059 0.180 0.000 0.892 161 L HN 0.352 nan 8.230 nan 0.000 0.431 162 K N -0.509 119.781 120.400 -0.184 0.000 2.074 162 K HA -0.235 4.084 4.320 -0.000 0.000 0.209 162 K C 2.011 178.561 176.600 -0.083 0.000 1.048 162 K CA 1.271 57.454 56.287 -0.174 0.000 0.926 162 K CB -0.218 32.045 32.500 -0.396 0.000 0.713 162 K HN 0.056 nan 8.250 nan 0.000 0.444 163 L N 0.427 121.572 121.223 -0.129 0.000 2.027 163 L HA -0.062 4.278 4.340 -0.000 0.000 0.206 163 L C 2.311 179.109 176.870 -0.120 0.000 1.074 163 L CA 1.916 56.679 54.840 -0.127 0.000 0.745 163 L CB -1.341 40.589 42.059 -0.215 0.000 0.898 163 L HN 0.267 nan 8.230 nan 0.000 0.433 164 G N -1.117 107.593 108.800 -0.151 0.000 2.440 164 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.218 164 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.218 164 G C 1.302 176.181 174.900 -0.034 0.000 1.154 164 G CA 0.938 45.970 45.100 -0.112 0.000 0.767 164 G HN 0.359 nan 8.290 nan 0.000 0.552 165 D N 0.097 120.507 120.400 0.016 0.000 2.097 165 D HA -0.102 4.537 4.640 -0.000 0.000 0.195 165 D C 2.769 179.094 176.300 0.042 0.000 0.989 165 D CA 1.489 55.524 54.000 0.059 0.000 0.827 165 D CB -0.378 40.508 40.800 0.142 0.000 0.966 165 D HN 0.342 nan 8.370 nan 0.000 0.456 166 S N -0.576 115.142 115.700 0.030 0.000 2.406 166 S HA -0.070 4.399 4.470 -0.000 0.000 0.228 166 S C 1.453 176.063 174.600 0.017 0.000 1.020 166 S CA 0.496 58.712 58.200 0.027 0.000 0.965 166 S CB 0.076 63.288 63.200 0.019 0.000 0.798 166 S HN 0.027 nan 8.310 nan 0.000 0.488 167 L N 1.258 122.482 121.223 0.001 0.000 2.640 167 L HA 0.456 4.796 4.340 -0.000 0.000 0.230 167 L C 0.659 177.533 176.870 0.007 0.000 1.123 167 L CA 0.475 55.318 54.840 0.005 0.000 0.900 167 L CB -0.816 41.239 42.059 -0.007 0.000 1.146 167 L HN 0.279 nan 8.230 nan 0.000 0.484 168 K N 0.719 121.121 120.400 0.003 0.000 3.150 168 K HA -0.188 4.131 4.320 -0.000 0.000 0.267 168 K C -0.223 176.368 176.600 -0.015 0.000 1.028 168 K CA 0.363 56.653 56.287 0.004 0.000 0.753 168 K CB -0.950 31.562 32.500 0.021 0.000 1.288 168 K HN 0.186 nan 8.250 nan 0.000 0.473 169 R N -0.528 119.948 120.500 -0.039 0.000 2.795 169 R HA 0.652 4.992 4.340 -0.000 0.000 0.275 169 R C -0.204 176.043 176.300 -0.089 0.000 0.981 169 R CA -0.445 55.617 56.100 -0.064 0.000 0.917 169 R CB 1.853 32.109 30.300 -0.072 0.000 1.202 169 R HN 0.234 nan 8.270 nan 0.000 0.469 170 A N 1.208 123.972 122.820 -0.093 0.000 2.264 170 A HA 0.636 4.956 4.320 -0.000 0.000 0.304 170 A C -0.470 177.016 177.584 -0.164 0.000 1.100 170 A CA -0.501 51.469 52.037 -0.111 0.000 0.839 170 A CB 0.947 19.891 19.000 -0.094 0.000 1.121 170 A HN 0.323 nan 8.150 nan 0.000 0.496 171 V N 2.917 122.724 119.914 -0.179 0.000 2.448 171 V HA 0.411 4.531 4.120 -0.000 0.000 0.295 171 V C -1.980 174.047 176.094 -0.112 0.000 1.025 171 V CA -1.151 60.994 62.300 -0.258 0.000 0.859 171 V CB 1.399 33.014 31.823 -0.346 0.000 0.988 171 V HN 0.937 nan 8.190 nan 0.000 0.431 172 P HA 0.298 nan 4.420 nan 0.000 0.272 172 P C -0.307 177.041 177.300 0.080 0.000 1.240 172 P CA -0.257 62.856 63.100 0.023 0.000 0.791 172 P CB 0.795 32.536 31.700 0.068 0.000 0.978 173 A N 1.332 124.181 122.820 0.050 0.000 2.531 173 A HA 0.085 4.405 4.320 -0.000 0.000 0.236 173 A C 0.717 178.355 177.584 0.089 0.000 1.062 173 A CA 0.501 52.573 52.037 0.058 0.000 0.760 173 A CB -0.835 18.186 19.000 0.034 0.000 0.995 173 A HN 0.723 nan 8.150 nan 0.000 0.501 174 D N -1.141 119.315 120.400 0.093 0.000 3.079 174 D HA -0.171 4.468 4.640 -0.000 0.000 0.214 174 D C -0.277 176.078 176.300 0.091 0.000 1.145 174 D CA 1.581 55.624 54.000 0.071 0.000 0.958 174 D CB -1.834 38.981 40.800 0.026 0.000 1.117 174 D HN 0.781 nan 8.370 nan 0.000 0.416 175 W N 2.781 124.066 121.300 -0.025 0.000 2.193 175 W HA 0.237 4.897 4.660 -0.000 0.000 0.338 175 W C -1.477 175.028 176.519 -0.022 0.000 1.310 175 W CA -0.900 56.429 57.345 -0.028 0.000 1.243 175 W CB 0.623 30.069 29.460 -0.024 0.000 1.165 175 W HN -0.126 nan 8.180 nan 0.000 0.566 176 P HA 0.052 nan 4.420 nan 0.000 0.256 176 P C -0.500 176.406 177.300 -0.658 0.000 1.384 176 P CA 0.529 62.697 63.100 -1.552 0.000 0.879 176 P CB 0.292 30.950 31.700 -1.736 0.000 1.403 177 N N 0.607 119.102 118.700 -0.341 0.000 2.535 177 N HA 0.045 4.785 4.740 -0.000 0.000 0.294 177 N C 0.074 175.518 175.510 -0.110 0.000 1.408 177 N CA -0.185 52.747 53.050 -0.196 0.000 0.927 177 N CB -0.158 38.237 38.487 -0.153 0.000 1.276 177 N HN 0.229 nan 8.380 nan 0.000 0.505 178 N N 1.211 119.862 118.700 -0.083 0.000 2.458 178 N HA -0.034 4.706 4.740 -0.000 0.000 0.258 178 N C 0.519 175.990 175.510 -0.066 0.000 1.219 178 N CA 0.416 53.446 53.050 -0.033 0.000 0.902 178 N CB 1.121 39.618 38.487 0.016 0.000 1.076 178 N HN 0.188 nan 8.380 nan 0.000 0.455 179 E N 2.808 122.980 120.200 -0.048 0.000 2.274 179 E HA -0.060 4.289 4.350 -0.000 0.000 0.194 179 E C 1.311 177.864 176.600 -0.078 0.000 0.996 179 E CA 0.843 57.210 56.400 -0.055 0.000 0.840 179 E CB 0.302 29.982 29.700 -0.034 0.000 0.772 179 E HN 0.667 nan 8.360 nan 0.000 0.491 180 I N 0.511 121.022 120.570 -0.098 0.000 2.385 180 I HA -0.047 4.122 4.170 -0.000 0.000 0.244 180 I C 2.185 178.120 176.117 -0.304 0.000 1.089 180 I CA 0.798 62.001 61.300 -0.162 0.000 1.410 180 I CB 0.060 37.981 38.000 -0.132 0.000 1.117 180 I HN 0.104 nan 8.210 nan 0.000 0.429 181 I N -1.999 118.331 120.570 -0.400 0.000 4.081 181 I HA 0.519 4.688 4.170 -0.000 0.000 0.333 181 I C 1.176 177.053 176.117 -0.400 0.000 1.413 181 I CA 0.161 60.998 61.300 -0.772 0.000 1.110 181 I CB 0.189 37.309 38.000 -1.468 0.000 1.082 181 I HN 0.297 nan 8.210 nan 0.000 0.402 182 G N 3.905 112.587 108.800 -0.197 0.000 2.602 182 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.310 182 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.310 182 G C 0.627 175.464 174.900 -0.106 0.000 1.183 182 G CA 0.806 45.831 45.100 -0.124 0.000 0.979 182 G HN 0.743 nan 8.290 nan 0.000 0.545 183 E N 1.743 121.906 120.200 -0.062 0.000 2.463 183 E HA 0.409 4.759 4.350 -0.000 0.000 0.193 183 E C 1.327 178.178 176.600 0.418 0.000 1.041 183 E CA 0.212 56.602 56.400 -0.018 0.000 0.879 183 E CB -0.050 29.587 29.700 -0.106 0.000 0.997 183 E HN 0.968 nan 8.360 nan 0.000 0.478 184 G N 1.715 110.698 108.800 0.304 0.000 2.464 184 G HA2 0.184 4.143 3.960 -0.000 0.000 0.231 184 G HA3 0.184 4.143 3.960 -0.000 0.000 0.231 184 G C -0.344 174.775 174.900 0.364 0.000 1.267 184 G CA -0.052 45.298 45.100 0.416 0.000 0.863 184 G HN 0.144 nan 8.290 nan 0.000 0.559 185 L N 0.976 122.394 121.223 0.326 0.000 2.341 185 L HA 0.530 4.870 4.340 -0.000 0.000 0.267 185 L C -0.004 176.966 176.870 0.167 0.000 1.009 185 L CA -0.967 53.944 54.840 0.118 0.000 0.819 185 L CB 2.206 44.261 42.059 -0.007 0.000 1.323 185 L HN 0.347 nan 8.230 nan 0.000 0.425 186 I N 1.433 122.031 120.570 0.047 0.000 2.392 186 I HA 0.259 4.428 4.170 -0.000 0.000 0.295 186 I C -0.285 175.803 176.117 -0.047 0.000 0.985 186 I CA -0.808 60.513 61.300 0.036 0.000 1.221 186 I CB 2.007 39.962 38.000 -0.074 0.000 1.366 186 I HN 0.173 nan 8.210 nan 0.000 0.467 187 V N 7.929 127.779 119.914 -0.107 0.000 2.508 187 V HA 0.153 4.273 4.120 -0.000 0.000 0.281 187 V C -2.049 173.986 176.094 -0.098 0.000 1.041 187 V CA -1.523 60.665 62.300 -0.187 0.000 1.016 187 V CB 0.247 31.782 31.823 -0.480 0.000 0.984 187 V HN 0.591 nan 8.190 nan 0.000 0.478 188 P HA 0.110 nan 4.420 nan 0.000 0.264 188 P C -2.324 174.992 177.300 0.026 0.000 1.183 188 P CA -0.581 62.509 63.100 -0.017 0.000 0.763 188 P CB -0.185 31.513 31.700 -0.003 0.000 0.807 189 P HA 0.232 nan 4.420 nan 0.000 0.274 189 P C -2.563 174.865 177.300 0.214 0.000 1.231 189 P CA -1.579 61.612 63.100 0.152 0.000 0.790 189 P CB -0.508 31.289 31.700 0.162 0.000 0.951 190 P HA 0.069 nan 4.420 nan 0.000 0.269 190 P C 0.758 178.228 177.300 0.283 0.000 1.215 190 P CA 0.284 63.553 63.100 0.281 0.000 0.780 190 P CB 0.070 31.965 31.700 0.326 0.000 0.898 191 T N -3.594 111.054 114.554 0.155 0.000 3.040 191 T HA 0.217 4.567 4.350 -0.000 0.000 0.266 191 T C 0.413 175.144 174.700 0.053 0.000 1.005 191 T CA -0.034 62.137 62.100 0.118 0.000 0.906 191 T CB -0.496 68.421 68.868 0.082 0.000 1.082 191 T HN 0.535 nan 8.240 nan 0.000 0.531 192 T N -2.104 112.461 114.554 0.017 0.000 2.901 192 T HA 0.523 4.872 4.350 -0.000 0.000 0.293 192 T C 0.623 175.252 174.700 -0.118 0.000 1.084 192 T CA -0.746 61.332 62.100 -0.038 0.000 1.008 192 T CB 2.480 71.336 68.868 -0.020 0.000 1.170 192 T HN -0.060 nan 8.240 nan 0.000 0.509 193 E N 0.190 120.305 120.200 -0.140 0.000 2.051 193 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 193 E C 1.184 177.692 176.600 -0.154 0.000 0.991 193 E CA 1.530 57.809 56.400 -0.202 0.000 0.799 193 E CB -0.062 29.551 29.700 -0.145 0.000 0.748 193 E HN 0.658 nan 8.360 nan 0.000 0.449 194 D N 0.177 120.526 120.400 -0.086 0.000 2.123 194 D HA -0.189 4.451 4.640 -0.000 0.000 0.196 194 D C 1.851 178.130 176.300 -0.034 0.000 0.992 194 D CA 0.915 54.884 54.000 -0.052 0.000 0.833 194 D CB -0.246 40.537 40.800 -0.029 0.000 0.954 194 D HN 0.218 nan 8.370 nan 0.000 0.455 195 Q N 0.037 119.823 119.800 -0.023 0.000 2.079 195 Q HA -0.117 4.223 4.340 -0.000 0.000 0.200 195 Q C 2.022 178.044 176.000 0.038 0.000 0.974 195 Q CA 1.364 57.179 55.803 0.020 0.000 0.840 195 Q CB -0.018 28.745 28.738 0.042 0.000 0.898 195 Q HN 0.207 nan 8.270 nan 0.000 0.430 196 A N 1.169 123.970 122.820 -0.032 0.000 1.883 196 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 196 A C 2.130 179.712 177.584 -0.003 0.000 1.186 196 A CA 1.527 53.543 52.037 -0.035 0.000 0.624 196 A CB -0.623 18.043 19.000 -0.556 0.000 0.822 196 A HN 0.348 nan 8.150 nan 0.000 0.444 197 R N -0.770 119.689 120.500 -0.069 0.000 2.073 197 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 197 R C 2.375 178.685 176.300 0.018 0.000 1.134 197 R CA 1.406 57.486 56.100 -0.033 0.000 0.952 197 R CB -0.378 29.892 30.300 -0.050 0.000 0.850 197 R HN 0.493 nan 8.270 nan 0.000 0.433 198 A N 0.492 123.325 122.820 0.022 0.000 2.067 198 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 198 A C 2.055 179.676 177.584 0.063 0.000 1.158 198 A CA 1.184 53.242 52.037 0.034 0.000 0.661 198 A CB -0.370 18.648 19.000 0.030 0.000 0.801 198 A HN 0.309 nan 8.150 nan 0.000 0.452 199 R N -1.067 119.495 120.500 0.104 0.000 2.119 199 R HA -0.010 4.330 4.340 -0.000 0.000 0.222 199 R C 1.814 178.200 176.300 0.145 0.000 1.088 199 R CA 1.342 57.538 56.100 0.160 0.000 0.984 199 R CB -0.205 30.234 30.300 0.231 0.000 0.884 199 R HN 0.376 nan 8.270 nan 0.000 0.447 200 M N 0.416 120.092 119.600 0.127 0.000 2.254 200 M HA -0.072 4.408 4.480 -0.000 0.000 0.265 200 M C 1.466 177.798 176.300 0.054 0.000 1.066 200 M CA 1.579 56.941 55.300 0.103 0.000 1.123 200 M CB -0.443 32.225 32.600 0.115 0.000 1.388 200 M HN 0.204 nan 8.290 nan 0.000 0.425 201 E N 0.233 120.456 120.200 0.039 0.000 2.358 201 E HA -0.076 4.274 4.350 -0.000 0.000 0.195 201 E C 2.040 178.639 176.600 -0.001 0.000 1.010 201 E CA 1.088 57.497 56.400 0.015 0.000 0.856 201 E CB -0.008 29.699 29.700 0.012 0.000 0.795 201 E HN 0.517 nan 8.360 nan 0.000 0.504 202 S N 0.218 115.918 115.700 0.000 0.000 2.383 202 S HA -0.074 4.396 4.470 -0.000 0.000 0.227 202 S C 1.962 176.516 174.600 -0.077 0.000 1.026 202 S CA 0.808 58.985 58.200 -0.039 0.000 0.981 202 S CB -0.566 62.609 63.200 -0.041 0.000 0.818 202 S HN 0.347 nan 8.310 nan 0.000 0.472 203 G N 1.259 110.024 108.800 -0.058 0.000 2.233 203 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.270 203 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.270 203 G C 0.563 175.367 174.900 -0.160 0.000 1.011 203 G CA 0.805 45.858 45.100 -0.079 0.000 0.762 203 G HN 0.686 nan 8.290 nan 0.000 0.511 204 Q N -1.543 118.084 119.800 -0.288 0.000 2.230 204 Q HA 0.120 4.460 4.340 -0.000 0.000 0.202 204 Q C 0.380 176.015 176.000 -0.608 0.000 0.963 204 Q CA 0.809 56.283 55.803 -0.548 0.000 0.866 204 Q CB 0.084 28.270 28.738 -0.921 0.000 0.931 204 Q HN 0.725 nan 8.270 nan 0.000 0.452 205 Y N -0.983 119.261 120.300 -0.093 0.000 2.605 205 Y HA 0.448 4.998 4.550 -0.000 0.000 0.343 205 Y C -0.316 175.433 175.900 -0.251 0.000 1.036 205 Y CA -1.584 56.419 58.100 -0.163 0.000 1.065 205 Y CB 1.149 39.547 38.460 -0.102 0.000 1.288 205 Y HN -0.192 nan 8.280 nan 0.000 0.481 206 R N 0.478 120.796 120.500 -0.303 0.000 2.694 206 R HA 0.432 4.772 4.340 -0.000 0.000 0.268 206 R C -1.054 175.089 176.300 -0.262 0.000 1.061 206 R CA 0.033 55.848 56.100 -0.476 0.000 1.133 206 R CB 0.415 30.035 30.300 -1.133 0.000 1.020 206 R HN 0.678 nan 8.270 nan 0.000 0.475 207 C N 3.466 122.699 119.300 -0.112 0.000 2.832 207 C HA 0.372 4.832 4.460 -0.000 0.000 0.383 207 C C 0.179 175.117 174.990 -0.088 0.000 1.046 207 C CA -0.629 58.370 59.018 -0.033 0.000 1.242 207 C CB 0.057 27.794 27.740 -0.004 0.000 1.693 207 C HN 0.870 nan 8.230 nan 0.000 0.497 208 L N 2.907 124.008 121.223 -0.204 0.000 2.316 208 L HA 0.500 4.840 4.340 -0.000 0.000 0.207 208 L C 0.853 177.513 176.870 -0.351 0.000 1.070 208 L CA 1.297 55.934 54.840 -0.338 0.000 0.820 208 L CB -0.149 41.506 42.059 -0.673 0.000 0.992 208 L HN 0.774 nan 8.230 nan 0.000 0.466 209 D N -2.692 117.414 120.400 -0.489 0.000 2.677 209 D HA 0.073 4.713 4.640 -0.000 0.000 0.298 209 D C 0.219 176.266 176.300 -0.422 0.000 1.250 209 D CA -0.563 53.131 54.000 -0.510 0.000 0.888 209 D CB 0.668 40.940 40.800 -0.880 0.000 1.397 209 D HN 0.029 nan 8.370 nan 0.000 0.461 210 W N 1.052 122.297 121.300 -0.091 0.000 2.392 210 W HA -0.051 4.609 4.660 -0.000 0.000 0.279 210 W C 1.216 177.799 176.519 0.106 0.000 1.225 210 W CA 0.531 57.904 57.345 0.047 0.000 1.233 210 W CB -0.924 28.612 29.460 0.126 0.000 1.122 210 W HN 0.516 nan 8.180 nan 0.000 0.561 211 W N -1.344 119.553 121.300 -0.672 0.000 3.290 211 W HA 0.306 4.965 4.660 -0.000 0.000 0.287 211 W C -0.311 176.107 176.519 -0.168 0.000 1.288 211 W CA -0.620 56.384 57.345 -0.568 0.000 1.725 211 W CB -1.503 27.255 29.460 -1.169 0.000 1.103 211 W HN -0.137 nan 8.180 nan 0.000 0.670 212 F N 2.375 121.949 119.950 -0.627 0.000 2.660 212 F HA 0.429 4.956 4.527 -0.000 0.000 0.352 212 F C -0.684 174.998 175.800 -0.197 0.000 1.257 212 F CA -0.480 57.243 58.000 -0.461 0.000 1.200 212 F CB 0.120 38.575 39.000 -0.909 0.000 1.473 212 F HN -0.329 nan 8.300 nan 0.000 0.561 213 C N 3.835 123.265 119.300 0.217 0.000 2.397 213 C HA 0.621 5.081 4.460 -0.000 0.000 0.343 213 C C -0.650 174.504 174.990 0.272 0.000 1.188 213 C CA -0.501 58.628 59.018 0.185 0.000 1.992 213 C CB 1.041 28.773 27.740 -0.012 0.000 2.358 213 C HN 0.870 nan 8.230 nan 0.000 0.518 214 W N 1.650 122.968 121.300 0.030 0.000 3.025 214 W HA 0.686 5.346 4.660 -0.000 0.000 0.343 214 W C -1.621 174.952 176.519 0.090 0.000 1.246 214 W CA -0.793 56.572 57.345 0.033 0.000 1.178 214 W CB 0.829 30.369 29.460 0.132 0.000 1.463 214 W HN 0.732 nan 8.180 nan 0.000 0.578 215 D N -0.554 119.990 120.400 0.240 0.000 2.895 215 D HA 0.463 5.102 4.640 -0.000 0.000 0.320 215 D C -0.778 175.683 176.300 0.268 0.000 1.249 215 D CA -0.437 53.617 54.000 0.090 0.000 0.997 215 D CB 1.185 42.066 40.800 0.136 0.000 1.430 215 D HN 0.295 nan 8.370 nan 0.000 0.558 216 T N -2.442 112.218 114.554 0.177 0.000 3.401 216 T HA 0.470 4.820 4.350 -0.000 0.000 0.341 216 T C -2.122 172.672 174.700 0.155 0.000 1.674 216 T CA -0.943 61.294 62.100 0.228 0.000 1.600 216 T CB 0.831 69.835 68.868 0.225 0.000 0.974 216 T HN 0.271 nan 8.240 nan 0.000 0.672 217 P HA 0.379 nan 4.420 nan 0.000 0.261 217 P C 0.491 177.849 177.300 0.097 0.000 1.268 217 P CA -0.178 62.983 63.100 0.101 0.000 0.833 217 P CB 0.071 31.824 31.700 0.087 0.000 1.231 218 A N 1.005 123.907 122.820 0.137 0.000 2.388 218 A HA 0.463 4.782 4.320 -0.000 0.000 0.257 218 A C 0.777 178.432 177.584 0.117 0.000 1.095 218 A CA -0.180 51.945 52.037 0.146 0.000 0.791 218 A CB 0.065 19.232 19.000 0.278 0.000 1.029 218 A HN 0.288 nan 8.150 nan 0.000 0.489 219 S N 1.822 117.573 115.700 0.085 0.000 2.603 219 S HA 0.209 4.679 4.470 -0.000 0.000 0.268 219 S C 1.239 175.866 174.600 0.046 0.000 1.317 219 S CA 0.014 58.247 58.200 0.054 0.000 1.012 219 S CB 0.780 64.001 63.200 0.034 0.000 0.926 219 S HN 0.837 nan 8.310 nan 0.000 0.539 220 R N 0.708 121.220 120.500 0.021 0.000 2.119 220 R HA -0.194 4.145 4.340 -0.000 0.000 0.246 220 R C 1.027 177.313 176.300 -0.024 0.000 1.146 220 R CA 2.346 58.443 56.100 -0.005 0.000 0.962 220 R CB -0.749 29.544 30.300 -0.013 0.000 0.863 220 R HN 0.794 nan 8.270 nan 0.000 0.442 221 D N 0.275 120.664 120.400 -0.018 0.000 2.144 221 D HA -0.140 4.500 4.640 -0.000 0.000 0.199 221 D C 1.467 177.745 176.300 -0.037 0.000 0.984 221 D CA 1.281 55.261 54.000 -0.034 0.000 0.834 221 D CB -0.266 40.520 40.800 -0.023 0.000 0.955 221 D HN 0.276 nan 8.370 nan 0.000 0.465 222 D N -0.436 119.967 120.400 0.005 0.000 2.103 222 D HA -0.071 4.569 4.640 -0.000 0.000 0.199 222 D C 2.284 178.612 176.300 0.048 0.000 0.978 222 D CA 0.419 54.444 54.000 0.042 0.000 0.829 222 D CB -0.215 40.646 40.800 0.102 0.000 0.981 222 D HN 0.046 nan 8.370 nan 0.000 0.464 223 V N 1.228 121.165 119.914 0.037 0.000 2.332 223 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 223 V C 2.458 178.414 176.094 -0.229 0.000 1.055 223 V CA 1.882 64.109 62.300 -0.123 0.000 1.038 223 V CB -0.414 31.339 31.823 -0.116 0.000 0.651 223 V HN 0.134 nan 8.190 nan 0.000 0.450 224 E N 0.697 120.797 120.200 -0.167 0.000 2.106 224 E HA -0.243 4.107 4.350 -0.000 0.000 0.192 224 E C 2.151 178.594 176.600 -0.262 0.000 0.984 224 E CA 1.825 58.110 56.400 -0.191 0.000 0.806 224 E CB -0.349 29.271 29.700 -0.133 0.000 0.750 224 E HN 0.677 nan 8.360 nan 0.000 0.458 225 E N -0.274 119.764 120.200 -0.270 0.000 2.058 225 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 225 E C 1.931 178.027 176.600 -0.841 0.000 0.997 225 E CA 1.342 57.479 56.400 -0.439 0.000 0.801 225 E CB -0.314 29.209 29.700 -0.295 0.000 0.746 225 E HN 0.347 nan 8.360 nan 0.000 0.450 226 A N 1.304 123.786 122.820 -0.564 0.000 1.902 226 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 226 A C 2.195 179.531 177.584 -0.413 0.000 1.181 226 A CA 1.276 53.027 52.037 -0.477 0.000 0.623 226 A CB -0.437 18.499 19.000 -0.106 0.000 0.818 226 A HN 0.168 nan 8.150 nan 0.000 0.443 227 R N -0.607 119.666 120.500 -0.379 0.000 2.096 227 R HA -0.078 4.262 4.340 -0.000 0.000 0.235 227 R C 2.335 178.497 176.300 -0.230 0.000 1.127 227 R CA 1.345 57.279 56.100 -0.276 0.000 0.968 227 R CB -0.352 29.798 30.300 -0.251 0.000 0.861 227 R HN 0.523 nan 8.270 nan 0.000 0.440 228 R N -0.255 120.064 120.500 -0.301 0.000 2.105 228 R HA -0.152 4.188 4.340 -0.000 0.000 0.239 228 R C 2.139 178.366 176.300 -0.122 0.000 1.135 228 R CA 1.614 57.579 56.100 -0.224 0.000 0.967 228 R CB -0.327 29.816 30.300 -0.262 0.000 0.861 228 R HN 0.416 nan 8.270 nan 0.000 0.442 229 Y N 0.514 120.750 120.300 -0.106 0.000 2.181 229 Y HA -0.204 4.346 4.550 -0.000 0.000 0.288 229 Y C 2.286 178.128 175.900 -0.096 0.000 1.146 229 Y CA 0.481 58.513 58.100 -0.114 0.000 1.164 229 Y CB -0.161 38.222 38.460 -0.128 0.000 0.982 229 Y HN 0.014 nan 8.280 nan 0.000 0.515 230 L N -0.416 120.842 121.223 0.058 0.000 2.109 230 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 230 L C 2.486 179.346 176.870 -0.018 0.000 1.086 230 L CA 0.998 55.843 54.840 0.008 0.000 0.760 230 L CB -0.453 41.592 42.059 -0.024 0.000 0.910 230 L HN 0.163 nan 8.230 nan 0.000 0.437 231 R N -0.054 120.423 120.500 -0.039 0.000 2.075 231 R HA -0.161 4.179 4.340 -0.000 0.000 0.232 231 R C 2.404 178.689 176.300 -0.025 0.000 1.126 231 R CA 1.238 57.313 56.100 -0.041 0.000 0.963 231 R CB -0.276 29.988 30.300 -0.058 0.000 0.858 231 R HN 0.281 nan 8.270 nan 0.000 0.435 232 R N 0.824 121.316 120.500 -0.014 0.000 2.073 232 R HA -0.119 4.221 4.340 -0.000 0.000 0.234 232 R C 2.186 178.479 176.300 -0.011 0.000 1.134 232 R CA 1.573 57.669 56.100 -0.007 0.000 0.952 232 R CB -0.292 30.012 30.300 0.007 0.000 0.850 232 R HN 0.196 nan 8.270 nan 0.000 0.433 233 A N 0.647 123.460 122.820 -0.011 0.000 1.917 233 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 233 A C 2.315 179.890 177.584 -0.014 0.000 1.182 233 A CA 1.945 53.970 52.037 -0.020 0.000 0.633 233 A CB -0.801 18.187 19.000 -0.019 0.000 0.819 233 A HN 0.576 nan 8.150 nan 0.000 0.448 234 A N -0.855 121.957 122.820 -0.013 0.000 2.072 234 A HA 0.108 4.427 4.320 -0.000 0.000 0.216 234 A C 1.112 178.690 177.584 -0.010 0.000 1.156 234 A CA 0.714 52.744 52.037 -0.012 0.000 0.701 234 A CB -0.215 18.775 19.000 -0.017 0.000 0.816 234 A HN 0.618 nan 8.150 nan 0.000 0.458 235 E N 0.845 121.039 120.200 -0.010 0.000 2.259 235 E HA 0.254 4.603 4.350 -0.000 0.000 0.281 235 E C -0.259 176.340 176.600 -0.001 0.000 1.037 235 E CA -0.518 55.878 56.400 -0.008 0.000 0.854 235 E CB 0.404 30.098 29.700 -0.010 0.000 1.051 235 E HN 0.275 nan 8.360 nan 0.000 0.409 236 K N 5.621 126.023 120.400 0.003 0.000 2.379 236 K HA 0.171 4.491 4.320 -0.000 0.000 0.284 236 K C -2.215 174.392 176.600 0.013 0.000 1.044 236 K CA -1.423 54.871 56.287 0.011 0.000 0.974 236 K CB 0.478 32.987 32.500 0.015 0.000 0.962 236 K HN 0.294 nan 8.250 nan 0.000 0.474 237 P HA -0.056 nan 4.420 nan 0.000 0.264 237 P C -0.369 176.942 177.300 0.018 0.000 1.183 237 P CA 0.048 63.158 63.100 0.017 0.000 0.763 237 P CB 1.116 32.832 31.700 0.027 0.000 0.807 238 A N 3.637 126.462 122.820 0.008 0.000 1.969 238 A HA -0.092 4.227 4.320 -0.000 0.000 0.218 238 A C 0.980 178.565 177.584 0.002 0.000 1.169 238 A CA 1.323 53.363 52.037 0.005 0.000 0.635 238 A CB -0.352 18.648 19.000 -0.001 0.000 0.810 238 A HN 0.535 nan 8.150 nan 0.000 0.445 239 K N -0.108 120.290 120.400 -0.003 0.000 2.443 239 K HA 0.618 4.938 4.320 -0.000 0.000 0.252 239 K C -1.494 175.097 176.600 -0.015 0.000 0.933 239 K CA -0.531 55.743 56.287 -0.022 0.000 0.792 239 K CB 1.188 33.667 32.500 -0.036 0.000 1.185 239 K HN 0.238 nan 8.250 nan 0.000 0.425 240 L N 6.080 127.285 121.223 -0.031 0.000 2.307 240 L HA 0.286 4.626 4.340 -0.000 0.000 0.282 240 L C 1.374 178.204 176.870 -0.067 0.000 1.051 240 L CA -0.596 54.256 54.840 0.020 0.000 0.804 240 L CB 1.231 43.402 42.059 0.187 0.000 1.197 240 L HN 0.728 nan 8.230 nan 0.000 0.431 241 L N 2.275 123.511 121.223 0.022 0.000 2.187 241 L HA -0.270 4.069 4.340 -0.000 0.000 0.213 241 L C 2.292 179.161 176.870 -0.001 0.000 1.100 241 L CA 1.501 56.345 54.840 0.006 0.000 0.765 241 L CB -0.584 41.507 42.059 0.054 0.000 0.904 241 L HN 0.754 nan 8.230 nan 0.000 0.437 242 Y N -0.011 120.314 120.300 0.042 0.000 2.333 242 Y HA -0.165 4.385 4.550 -0.000 0.000 0.290 242 Y C 2.099 178.020 175.900 0.035 0.000 1.144 242 Y CA 0.815 58.946 58.100 0.052 0.000 1.228 242 Y CB -0.766 37.732 38.460 0.063 0.000 0.985 242 Y HN 0.155 nan 8.280 nan 0.000 0.542 243 E N 0.723 120.375 120.200 -0.914 0.000 2.033 243 E HA -0.211 4.139 4.350 -0.000 0.000 0.199 243 E C 1.567 177.994 176.600 -0.289 0.000 1.011 243 E CA 1.590 57.545 56.400 -0.741 0.000 0.815 243 E CB -0.210 29.151 29.700 -0.565 0.000 0.755 243 E HN 0.730 nan 8.360 nan 0.000 0.451 244 E N 0.689 120.776 120.200 -0.190 0.000 2.370 244 E HA 0.259 4.609 4.350 -0.000 0.000 0.194 244 E C -0.040 176.514 176.600 -0.076 0.000 1.057 244 E CA -0.109 56.226 56.400 -0.108 0.000 1.011 244 E CB 0.347 29.993 29.700 -0.091 0.000 1.132 244 E HN 0.098 nan 8.360 nan 0.000 0.450 245 A N 0.000 122.789 122.820 -0.052 0.000 2.254 245 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 245 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 245 A CB 0.000 19.034 19.000 0.056 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486