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 2d10_1_D DATA FIRST_RESID 3 DATA SEQUENCE KPINVRVTTM DAELEFAIQP NTTGKQLFDQ VVKTVGLREV WFFGLQYVDS DATA SEQUENCE KGYSTWLKLN KKVTQQDVKK ENPLQFKFRA KFFPEDVSEE LIQEITQRLF DATA SEQUENCE FLQVKEAILN DEIYCPPETA VLLASYAVQA KYGDYNKEIH KPGYLANDRL DATA SEQUENCE LPQRVLEQHK LTKEQWEERI QNWHEEHRGM LREDSMMEYL KIAQDLEMYG DATA SEQUENCE VNYFEIKNKK GTELWLGVDA LGLNIYEHDD KLTPKIGFPW SEIRNISFND DATA SEQUENCE KKFVIKPIDK KAPDFVFYAP RLRINKRILA LCMGNHELYM RRRKPDT 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.612 176.600 0.020 0.000 0.988 3 K CA 0.000 56.296 56.287 0.016 0.000 0.838 3 K CB 0.000 32.509 32.500 0.015 0.000 1.064 4 P HA 0.581 nan 4.420 nan 0.000 0.272 4 P C -0.536 176.785 177.300 0.035 0.000 1.230 4 P CA -0.365 62.753 63.100 0.029 0.000 0.788 4 P CB 0.611 32.329 31.700 0.030 0.000 0.949 5 I N 1.493 122.091 120.570 0.047 0.000 2.436 5 I HA 0.218 4.387 4.170 -0.001 0.000 0.289 5 I C 0.474 176.636 176.117 0.076 0.000 1.010 5 I CA -0.694 60.640 61.300 0.056 0.000 1.098 5 I CB 1.278 39.315 38.000 0.062 0.000 1.266 5 I HN 0.241 nan 8.210 nan 0.000 0.434 6 N N 4.645 123.386 118.700 0.069 0.000 2.492 6 N HA 0.350 5.090 4.740 -0.001 0.000 0.262 6 N C -1.048 174.533 175.510 0.118 0.000 1.202 6 N CA -0.210 52.887 53.050 0.078 0.000 0.926 6 N CB 1.335 39.852 38.487 0.049 0.000 1.078 6 N HN 0.174 nan 8.380 nan 0.000 0.454 7 V N 2.016 122.022 119.914 0.154 0.000 2.789 7 V HA 0.441 4.560 4.120 -0.001 0.000 0.311 7 V C -0.405 175.809 176.094 0.199 0.000 1.073 7 V CA -0.740 61.707 62.300 0.246 0.000 0.921 7 V CB 2.086 34.101 31.823 0.321 0.000 1.009 7 V HN 0.648 nan 8.190 nan 0.000 0.426 8 R N 2.996 123.633 120.500 0.229 0.000 2.513 8 R HA 0.799 5.138 4.340 -0.001 0.000 0.301 8 R C -2.045 174.406 176.300 0.252 0.000 0.968 8 R CA -0.350 55.837 56.100 0.144 0.000 0.872 8 R CB 1.998 32.338 30.300 0.066 0.000 1.177 8 R HN 0.518 nan 8.270 nan 0.000 0.444 9 V N 3.551 123.581 119.914 0.194 0.000 2.487 9 V HA 0.406 4.526 4.120 -0.001 0.000 0.298 9 V C -0.461 175.716 176.094 0.137 0.000 1.028 9 V CA -0.642 61.804 62.300 0.244 0.000 0.860 9 V CB 2.063 34.046 31.823 0.267 0.000 0.991 9 V HN 0.813 nan 8.190 nan 0.000 0.427 10 T N 3.276 117.926 114.554 0.160 0.000 2.772 10 T HA 0.484 4.833 4.350 -0.001 0.000 0.288 10 T C 0.389 175.182 174.700 0.155 0.000 0.994 10 T CA -0.438 61.727 62.100 0.109 0.000 0.951 10 T CB 1.340 70.253 68.868 0.076 0.000 0.933 10 T HN 0.903 nan 8.240 nan 0.000 0.447 11 T N 1.025 115.658 114.554 0.131 0.000 2.814 11 T HA 0.305 4.655 4.350 -0.001 0.000 0.284 11 T C 1.712 176.476 174.700 0.106 0.000 0.998 11 T CA -0.893 61.314 62.100 0.178 0.000 0.935 11 T CB 0.421 69.380 68.868 0.151 0.000 1.167 11 T HN 0.216 nan 8.240 nan 0.000 0.545 12 M N 1.549 121.208 119.600 0.098 0.000 2.279 12 M HA 0.001 4.480 4.480 -0.001 0.000 0.264 12 M C 0.969 177.289 176.300 0.033 0.000 1.062 12 M CA 1.540 56.870 55.300 0.049 0.000 1.099 12 M CB -1.358 31.264 32.600 0.037 0.000 1.394 12 M HN 0.919 nan 8.290 nan 0.000 0.426 13 D N -2.028 118.396 120.400 0.039 0.000 2.594 13 D HA 0.402 5.042 4.640 -0.001 0.000 0.256 13 D C -0.301 176.006 176.300 0.011 0.000 1.393 13 D CA -0.109 53.905 54.000 0.023 0.000 0.797 13 D CB -0.095 40.723 40.800 0.030 0.000 1.110 13 D HN 0.067 nan 8.370 nan 0.000 0.495 14 A N 0.031 122.858 122.820 0.012 0.000 2.515 14 A HA 0.645 4.964 4.320 -0.001 0.000 0.298 14 A C -1.332 176.245 177.584 -0.012 0.000 1.059 14 A CA -0.798 51.233 52.037 -0.010 0.000 0.698 14 A CB 2.004 20.989 19.000 -0.025 0.000 1.289 14 A HN 0.071 nan 8.150 nan 0.000 0.404 15 E N 1.899 122.077 120.200 -0.036 0.000 2.165 15 E HA 0.623 4.973 4.350 -0.001 0.000 0.266 15 E C -1.722 174.814 176.600 -0.107 0.000 0.889 15 E CA -0.387 55.985 56.400 -0.047 0.000 0.756 15 E CB 0.895 30.571 29.700 -0.041 0.000 1.131 15 E HN 0.603 nan 8.360 nan 0.000 0.411 16 L N 3.720 124.857 121.223 -0.142 0.000 2.362 16 L HA 0.498 4.837 4.340 -0.001 0.000 0.275 16 L C -0.450 176.140 176.870 -0.466 0.000 0.998 16 L CA -0.788 53.846 54.840 -0.344 0.000 0.820 16 L CB 2.028 43.895 42.059 -0.321 0.000 1.270 16 L HN 0.527 nan 8.230 nan 0.000 0.415 17 E N 2.933 122.744 120.200 -0.649 0.000 2.158 17 E HA 0.644 4.994 4.350 -0.001 0.000 0.271 17 E C -1.450 174.748 176.600 -0.671 0.000 0.911 17 E CA -0.343 55.781 56.400 -0.459 0.000 0.767 17 E CB 2.026 31.585 29.700 -0.234 0.000 1.120 17 E HN 0.279 nan 8.360 nan 0.000 0.405 18 F N 0.669 120.624 119.950 0.009 0.000 2.650 18 F HA 0.732 5.259 4.527 -0.001 0.000 0.320 18 F C -0.282 175.525 175.800 0.012 0.000 1.091 18 F CA -1.215 56.783 58.000 -0.003 0.000 0.962 18 F CB 1.746 40.732 39.000 -0.023 0.000 1.363 18 F HN 0.414 nan 8.300 nan 0.000 0.482 19 A N 1.851 124.809 122.820 0.231 0.000 2.356 19 A HA 0.850 5.169 4.320 -0.001 0.000 0.310 19 A C -0.927 176.712 177.584 0.092 0.000 1.075 19 A CA -0.589 51.525 52.037 0.128 0.000 0.746 19 A CB 0.863 19.913 19.000 0.085 0.000 1.221 19 A HN 0.727 nan 8.150 nan 0.000 0.443 20 I N -1.184 119.430 120.570 0.072 0.000 3.023 20 I HA 0.763 4.933 4.170 -0.001 0.000 0.312 20 I C -0.700 175.436 176.117 0.031 0.000 1.056 20 I CA -1.054 60.268 61.300 0.036 0.000 1.033 20 I CB 1.856 39.873 38.000 0.028 0.000 1.233 20 I HN 0.441 nan 8.210 nan 0.000 0.462 21 Q N 1.666 121.476 119.800 0.016 0.000 2.351 21 Q HA 0.442 4.781 4.340 -0.001 0.000 0.273 21 Q C -2.188 173.821 176.000 0.015 0.000 1.077 21 Q CA -2.208 53.604 55.803 0.016 0.000 0.843 21 Q CB 1.209 29.952 28.738 0.009 0.000 1.367 21 Q HN 0.392 nan 8.270 nan 0.000 0.449 22 P HA -0.182 nan 4.420 nan 0.000 0.218 22 P C 0.443 177.750 177.300 0.012 0.000 1.150 22 P CA 1.510 64.620 63.100 0.016 0.000 0.841 22 P CB 0.399 32.108 31.700 0.014 0.000 0.784 23 N N -2.348 116.356 118.700 0.007 0.000 2.422 23 N HA -0.004 4.736 4.740 -0.001 0.000 0.181 23 N C 0.068 175.578 175.510 -0.000 0.000 1.080 23 N CA 0.535 53.587 53.050 0.004 0.000 0.893 23 N CB -0.742 37.747 38.487 0.003 0.000 0.973 23 N HN 0.124 nan 8.380 nan 0.000 0.456 24 T N 1.375 115.926 114.554 -0.004 0.000 2.902 24 T HA 0.097 4.446 4.350 -0.001 0.000 0.301 24 T C 0.911 175.603 174.700 -0.014 0.000 1.012 24 T CA 0.085 62.177 62.100 -0.015 0.000 1.151 24 T CB 0.496 69.349 68.868 -0.024 0.000 0.946 24 T HN 0.265 nan 8.240 nan 0.000 0.542 25 T N 0.567 115.112 114.554 -0.015 0.000 2.874 25 T HA 0.470 4.820 4.350 -0.001 0.000 0.281 25 T C 1.805 176.497 174.700 -0.014 0.000 0.994 25 T CA -0.470 61.626 62.100 -0.007 0.000 1.015 25 T CB 1.231 70.100 68.868 0.001 0.000 1.028 25 T HN 0.514 nan 8.240 nan 0.000 0.523 26 G N 0.654 109.455 108.800 0.001 0.000 2.440 26 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.218 26 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.218 26 G C 1.459 176.388 174.900 0.048 0.000 1.154 26 G CA 1.066 46.172 45.100 0.011 0.000 0.767 26 G HN 0.785 nan 8.290 nan 0.000 0.552 27 K N 0.505 120.930 120.400 0.041 0.000 2.020 27 K HA -0.147 4.173 4.320 -0.001 0.000 0.212 27 K C 2.626 179.280 176.600 0.090 0.000 1.050 27 K CA 1.954 58.282 56.287 0.069 0.000 0.929 27 K CB -0.472 32.047 32.500 0.031 0.000 0.714 27 K HN 0.433 nan 8.250 nan 0.000 0.443 28 Q N -0.436 119.377 119.800 0.021 0.000 2.096 28 Q HA -0.152 4.188 4.340 -0.001 0.000 0.204 28 Q C 2.051 178.002 176.000 -0.081 0.000 0.982 28 Q CA 1.603 57.391 55.803 -0.025 0.000 0.850 28 Q CB -0.242 28.471 28.738 -0.042 0.000 0.901 28 Q HN 0.280 nan 8.270 nan 0.000 0.422 29 L N -0.133 121.035 121.223 -0.092 0.000 2.056 29 L HA -0.128 4.212 4.340 -0.001 0.000 0.207 29 L C 1.978 178.760 176.870 -0.147 0.000 1.078 29 L CA 1.559 56.286 54.840 -0.188 0.000 0.749 29 L CB -0.609 41.312 42.059 -0.230 0.000 0.901 29 L HN 0.175 nan 8.230 nan 0.000 0.433 30 F N 0.701 120.573 119.950 -0.129 0.000 2.069 30 F HA -0.270 4.256 4.527 -0.001 0.000 0.298 30 F C 2.189 177.931 175.800 -0.097 0.000 1.113 30 F CA 2.179 60.154 58.000 -0.042 0.000 1.214 30 F CB -0.462 38.575 39.000 0.062 0.000 0.978 30 F HN 0.197 nan 8.300 nan 0.000 0.474 31 D N -0.092 120.343 120.400 0.059 0.000 2.149 31 D HA -0.227 4.412 4.640 -0.001 0.000 0.198 31 D C 2.098 178.257 176.300 -0.234 0.000 0.990 31 D CA 1.430 55.392 54.000 -0.063 0.000 0.839 31 D CB -0.510 40.303 40.800 0.021 0.000 0.948 31 D HN 0.358 nan 8.370 nan 0.000 0.460 32 Q N 0.694 120.313 119.800 -0.302 0.000 2.046 32 Q HA -0.085 4.255 4.340 -0.001 0.000 0.200 32 Q C 2.119 177.823 176.000 -0.492 0.000 0.975 32 Q CA 1.046 56.587 55.803 -0.438 0.000 0.836 32 Q CB -0.482 27.862 28.738 -0.656 0.000 0.896 32 Q HN 0.111 nan 8.270 nan 0.000 0.428 33 V N -0.327 119.263 119.914 -0.540 0.000 2.252 33 V HA -0.294 3.826 4.120 -0.001 0.000 0.249 33 V C 2.341 178.069 176.094 -0.610 0.000 1.056 33 V CA 1.845 63.833 62.300 -0.520 0.000 1.022 33 V CB -0.837 30.585 31.823 -0.668 0.000 0.641 33 V HN 0.268 nan 8.190 nan 0.000 0.445 34 V N -0.561 118.935 119.914 -0.696 0.000 2.287 34 V HA -0.330 3.790 4.120 -0.001 0.000 0.248 34 V C 2.469 178.368 176.094 -0.325 0.000 1.053 34 V CA 2.362 64.327 62.300 -0.559 0.000 1.027 34 V CB -0.657 30.854 31.823 -0.520 0.000 0.646 34 V HN 0.543 nan 8.190 nan 0.000 0.447 35 K N -0.505 119.741 120.400 -0.257 0.000 2.020 35 K HA -0.196 4.124 4.320 -0.001 0.000 0.212 35 K C 2.199 178.717 176.600 -0.136 0.000 1.050 35 K CA 2.137 58.326 56.287 -0.163 0.000 0.929 35 K CB -0.557 31.858 32.500 -0.142 0.000 0.714 35 K HN 0.466 nan 8.250 nan 0.000 0.443 36 T N 0.676 115.148 114.554 -0.136 0.000 2.746 36 T HA -0.118 4.232 4.350 -0.001 0.000 0.267 36 T C 1.868 176.510 174.700 -0.096 0.000 1.039 36 T CA 1.666 63.732 62.100 -0.057 0.000 1.142 36 T CB -0.154 68.767 68.868 0.090 0.000 0.866 36 T HN 0.220 nan 8.240 nan 0.000 0.444 37 V N -0.907 118.902 119.914 -0.176 0.000 3.406 37 V HA 0.484 4.604 4.120 -0.001 0.000 0.263 37 V C 1.571 177.585 176.094 -0.134 0.000 1.172 37 V CA 0.426 62.626 62.300 -0.168 0.000 1.140 37 V CB -1.140 30.532 31.823 -0.251 0.000 0.784 37 V HN 0.565 nan 8.190 nan 0.000 0.467 38 G N 0.644 109.363 108.800 -0.135 0.000 2.225 38 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.264 38 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.264 38 G C -0.371 174.472 174.900 -0.095 0.000 1.060 38 G CA 0.512 45.555 45.100 -0.095 0.000 0.833 38 G HN 0.776 nan 8.290 nan 0.000 0.498 39 L N -0.815 120.319 121.223 -0.148 0.000 2.312 39 L HA 0.764 5.103 4.340 -0.001 0.000 0.281 39 L C 1.323 178.125 176.870 -0.113 0.000 1.070 39 L CA -0.512 54.244 54.840 -0.139 0.000 0.805 39 L CB 0.792 42.711 42.059 -0.233 0.000 1.174 39 L HN 0.172 nan 8.230 nan 0.000 0.434 40 R N 1.765 122.216 120.500 -0.082 0.000 2.287 40 R HA 0.172 4.512 4.340 -0.001 0.000 0.197 40 R C -0.089 176.071 176.300 -0.233 0.000 0.900 40 R CA 0.071 56.130 56.100 -0.067 0.000 1.052 40 R CB 0.423 30.728 30.300 0.009 0.000 1.117 40 R HN 0.647 nan 8.270 nan 0.000 0.568 41 E N 2.286 122.283 120.200 -0.338 0.000 2.346 41 E HA -0.024 4.325 4.350 -0.001 0.000 0.317 41 E C 1.213 177.307 176.600 -0.844 0.000 1.404 41 E CA -0.203 55.629 56.400 -0.947 0.000 1.534 41 E CB 0.501 30.034 29.700 -0.278 0.000 1.309 41 E HN 0.168 nan 8.360 nan 0.000 0.499 42 V N -1.727 117.794 119.914 -0.654 0.000 2.871 42 V HA -0.151 3.969 4.120 -0.001 0.000 0.256 42 V C 1.692 177.914 176.094 0.214 0.000 1.082 42 V CA 0.616 62.947 62.300 0.051 0.000 1.105 42 V CB -0.918 31.063 31.823 0.265 0.000 0.713 42 V HN 0.675 nan 8.190 nan 0.000 0.473 43 W N -0.036 121.337 121.300 0.122 0.000 2.387 43 W HA 0.067 4.727 4.660 -0.001 0.000 0.272 43 W C 1.807 178.305 176.519 -0.035 0.000 1.224 43 W CA 0.549 57.848 57.345 -0.076 0.000 1.210 43 W CB -1.461 27.816 29.460 -0.306 0.000 1.125 43 W HN 0.223 nan 8.180 nan 0.000 0.572 44 F N -0.938 119.085 119.950 0.122 0.000 2.558 44 F HA 0.126 4.653 4.527 -0.001 0.000 0.298 44 F C 0.790 176.441 175.800 -0.248 0.000 1.119 44 F CA 0.037 58.026 58.000 -0.019 0.000 1.451 44 F CB -0.389 38.463 39.000 -0.246 0.000 1.091 44 F HN -0.264 nan 8.300 nan 0.000 0.563 45 F N -0.612 119.461 119.950 0.205 0.000 2.541 45 F HA 0.685 5.212 4.527 -0.001 0.000 0.331 45 F C 0.665 176.539 175.800 0.123 0.000 1.057 45 F CA -0.870 57.137 58.000 0.011 0.000 0.975 45 F CB 1.209 40.095 39.000 -0.191 0.000 1.246 45 F HN -0.231 nan 8.300 nan 0.000 0.484 46 G N 0.267 109.255 108.800 0.313 0.000 2.721 46 G HA2 0.696 4.656 3.960 -0.001 0.000 0.296 46 G HA3 0.696 4.656 3.960 -0.001 0.000 0.296 46 G C -2.207 173.124 174.900 0.720 0.000 1.383 46 G CA -0.862 44.506 45.100 0.447 0.000 0.788 46 G HN 0.515 nan 8.290 nan 0.000 0.500 47 L N 0.399 122.077 121.223 0.759 0.000 2.346 47 L HA 0.495 4.834 4.340 -0.001 0.000 0.276 47 L C -0.196 176.995 176.870 0.535 0.000 1.006 47 L CA -0.647 54.571 54.840 0.631 0.000 0.817 47 L CB 2.191 44.561 42.059 0.518 0.000 1.272 47 L HN 0.464 nan 8.230 nan 0.000 0.421 48 Q N 2.633 122.595 119.800 0.270 0.000 2.274 48 Q HA 0.551 4.890 4.340 -0.001 0.000 0.260 48 Q C -1.502 174.643 176.000 0.242 0.000 0.974 48 Q CA -0.702 55.087 55.803 -0.023 0.000 0.876 48 Q CB 2.485 30.981 28.738 -0.403 0.000 1.297 48 Q HN 0.509 nan 8.270 nan 0.000 0.446 49 Y N -2.338 117.971 120.300 0.015 0.000 2.669 49 Y HA 0.765 5.315 4.550 -0.001 0.000 0.335 49 Y C -1.292 174.558 175.900 -0.083 0.000 1.116 49 Y CA -1.434 56.620 58.100 -0.077 0.000 1.081 49 Y CB 0.736 39.144 38.460 -0.086 0.000 1.297 49 Y HN 0.281 nan 8.280 nan 0.000 0.484 50 V N 3.211 123.113 119.914 -0.021 0.000 2.398 50 V HA 0.269 4.389 4.120 -0.001 0.000 0.286 50 V C -0.504 175.659 176.094 0.116 0.000 1.026 50 V CA -0.641 61.618 62.300 -0.068 0.000 0.868 50 V CB 1.001 32.787 31.823 -0.061 0.000 0.982 50 V HN 0.898 nan 8.190 nan 0.000 0.443 51 D N 3.303 123.744 120.400 0.068 0.000 2.398 51 D HA 0.069 4.709 4.640 -0.001 0.000 0.247 51 D C 1.376 177.756 176.300 0.133 0.000 1.227 51 D CA 0.075 54.209 54.000 0.224 0.000 0.980 51 D CB 0.716 41.655 40.800 0.231 0.000 1.106 51 D HN 0.461 nan 8.370 nan 0.000 0.493 52 S N -0.914 114.866 115.700 0.133 0.000 2.500 52 S HA -0.158 4.312 4.470 -0.001 0.000 0.239 52 S C 1.211 175.849 174.600 0.063 0.000 0.989 52 S CA 0.648 58.896 58.200 0.080 0.000 0.951 52 S CB -0.423 62.823 63.200 0.076 0.000 0.759 52 S HN 0.530 nan 8.310 nan 0.000 0.523 53 K N 0.395 120.854 120.400 0.099 0.000 2.374 53 K HA 0.318 4.638 4.320 -0.001 0.000 0.196 53 K C 1.099 177.637 176.600 -0.105 0.000 1.023 53 K CA 0.371 56.708 56.287 0.083 0.000 1.103 53 K CB 0.277 32.935 32.500 0.262 0.000 0.848 53 K HN 0.493 nan 8.250 nan 0.000 0.528 54 G N 0.885 109.617 108.800 -0.115 0.000 2.144 54 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.218 54 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.218 54 G C -0.526 174.155 174.900 -0.363 0.000 0.988 54 G CA -0.402 44.548 45.100 -0.250 0.000 0.659 54 G HN 0.231 nan 8.290 nan 0.000 0.522 55 Y N 1.419 121.687 120.300 -0.054 0.000 2.326 55 Y HA 0.591 5.140 4.550 -0.001 0.000 0.337 55 Y C 1.107 176.904 175.900 -0.171 0.000 1.023 55 Y CA -0.445 57.605 58.100 -0.083 0.000 1.143 55 Y CB 1.671 40.099 38.460 -0.053 0.000 1.183 55 Y HN 0.090 nan 8.280 nan 0.000 0.485 56 S N 2.454 118.128 115.700 -0.043 0.000 2.525 56 S HA 0.247 4.717 4.470 -0.001 0.000 0.285 56 S C -0.168 174.269 174.600 -0.272 0.000 1.283 56 S CA -0.087 57.995 58.200 -0.198 0.000 1.072 56 S CB 0.038 63.125 63.200 -0.189 0.000 0.867 56 S HN 0.613 nan 8.310 nan 0.000 0.492 57 T N 2.999 117.247 114.554 -0.509 0.000 2.912 57 T HA 0.325 4.675 4.350 -0.001 0.000 0.299 57 T C -0.883 173.570 174.700 -0.412 0.000 1.052 57 T CA -0.619 61.184 62.100 -0.495 0.000 0.996 57 T CB 0.643 69.072 68.868 -0.732 0.000 1.070 57 T HN 0.586 nan 8.240 nan 0.000 0.465 58 W N 2.381 123.676 121.300 -0.008 0.000 2.266 58 W HA 0.486 5.146 4.660 -0.001 0.000 0.317 58 W C 0.269 176.974 176.519 0.310 0.000 1.310 58 W CA -0.746 56.682 57.345 0.139 0.000 1.207 58 W CB 0.410 29.932 29.460 0.102 0.000 1.199 58 W HN 0.394 nan 8.180 nan 0.000 0.544 59 L N 5.048 126.684 121.223 0.689 0.000 2.462 59 L HA 0.096 4.435 4.340 -0.001 0.000 0.272 59 L C 0.295 177.382 176.870 0.360 0.000 1.166 59 L CA 0.162 55.348 54.840 0.577 0.000 0.880 59 L CB 0.029 42.362 42.059 0.456 0.000 1.142 59 L HN 0.287 nan 8.230 nan 0.000 0.473 60 K N 5.313 125.878 120.400 0.275 0.000 2.350 60 K HA 0.133 4.452 4.320 -0.001 0.000 0.279 60 K C 0.858 177.518 176.600 0.101 0.000 1.027 60 K CA -0.227 56.160 56.287 0.165 0.000 0.969 60 K CB 0.838 33.423 32.500 0.142 0.000 0.954 60 K HN 0.672 nan 8.250 nan 0.000 0.474 61 L N 1.956 123.208 121.223 0.048 0.000 2.162 61 L HA -0.111 4.228 4.340 -0.001 0.000 0.205 61 L C 1.417 178.296 176.870 0.015 0.000 1.086 61 L CA 0.685 55.531 54.840 0.011 0.000 0.778 61 L CB -0.332 41.691 42.059 -0.061 0.000 0.928 61 L HN 0.698 nan 8.230 nan 0.000 0.446 62 N N 0.211 118.921 118.700 0.017 0.000 2.410 62 N HA 0.033 4.773 4.740 -0.001 0.000 0.231 62 N C -0.198 175.325 175.510 0.022 0.000 1.172 62 N CA 0.187 53.246 53.050 0.014 0.000 0.849 62 N CB 0.151 38.643 38.487 0.008 0.000 1.116 62 N HN 0.200 nan 8.380 nan 0.000 0.485 63 K N 0.576 120.994 120.400 0.030 0.000 2.469 63 K HA 0.296 4.615 4.320 -0.001 0.000 0.254 63 K C -0.449 176.165 176.600 0.023 0.000 0.939 63 K CA -0.675 55.631 56.287 0.032 0.000 0.812 63 K CB 2.597 35.127 32.500 0.049 0.000 1.301 63 K HN 0.055 nan 8.250 nan 0.000 0.433 64 K N 1.236 121.647 120.400 0.018 0.000 2.451 64 K HA 0.006 4.326 4.320 -0.001 0.000 0.280 64 K C 1.358 177.964 176.600 0.010 0.000 1.020 64 K CA -0.226 56.069 56.287 0.012 0.000 1.008 64 K CB 0.547 33.055 32.500 0.013 0.000 0.917 64 K HN 0.258 nan 8.250 nan 0.000 0.478 65 V N 2.419 122.334 119.914 0.002 0.000 2.324 65 V HA -0.294 3.826 4.120 -0.001 0.000 0.250 65 V C 2.239 178.337 176.094 0.006 0.000 1.060 65 V CA 2.448 64.749 62.300 0.001 0.000 1.042 65 V CB -0.934 30.892 31.823 0.005 0.000 0.650 65 V HN 1.004 nan 8.190 nan 0.000 0.450 66 T N -2.711 111.853 114.554 0.017 0.000 3.163 66 T HA -0.120 4.229 4.350 -0.001 0.000 0.260 66 T C 1.404 176.113 174.700 0.015 0.000 1.156 66 T CA 0.931 63.043 62.100 0.019 0.000 1.072 66 T CB -0.109 68.774 68.868 0.024 0.000 0.937 66 T HN 0.420 nan 8.240 nan 0.000 0.528 67 Q N 0.099 119.908 119.800 0.015 0.000 2.188 67 Q HA 0.314 4.653 4.340 -0.001 0.000 0.212 67 Q C 1.407 177.428 176.000 0.035 0.000 0.846 67 Q CA 0.030 55.848 55.803 0.025 0.000 0.989 67 Q CB 0.420 29.174 28.738 0.027 0.000 1.114 67 Q HN 0.566 nan 8.270 nan 0.000 0.488 68 Q N -0.526 119.283 119.800 0.016 0.000 2.159 68 Q HA 0.096 4.436 4.340 -0.001 0.000 0.217 68 Q C -0.710 175.337 176.000 0.079 0.000 0.818 68 Q CA 0.044 55.870 55.803 0.040 0.000 1.008 68 Q CB 0.823 29.549 28.738 -0.019 0.000 1.148 68 Q HN 0.250 nan 8.270 nan 0.000 0.491 69 D N 0.182 120.620 120.400 0.064 0.000 2.746 69 D HA -0.143 4.497 4.640 -0.001 0.000 0.236 69 D C -0.949 175.441 176.300 0.151 0.000 1.129 69 D CA 0.175 54.242 54.000 0.112 0.000 0.691 69 D CB -0.930 39.964 40.800 0.156 0.000 1.077 69 D HN 0.022 nan 8.370 nan 0.000 0.432 70 V N 0.927 120.836 119.914 -0.009 0.000 2.585 70 V HA -0.010 4.110 4.120 -0.001 0.000 0.296 70 V C 1.315 177.432 176.094 0.039 0.000 1.035 70 V CA 0.002 62.281 62.300 -0.035 0.000 1.084 70 V CB 1.158 32.841 31.823 -0.233 0.000 0.953 70 V HN 0.273 nan 8.190 nan 0.000 0.483 71 K N 3.554 124.001 120.400 0.078 0.000 2.473 71 K HA 0.086 4.406 4.320 -0.001 0.000 0.277 71 K C 0.475 177.073 176.600 -0.003 0.000 1.052 71 K CA 0.349 56.655 56.287 0.033 0.000 1.114 71 K CB -0.013 32.496 32.500 0.015 0.000 0.869 71 K HN 0.829 nan 8.250 nan 0.000 0.481 72 K N 5.276 125.680 120.400 0.007 0.000 2.336 72 K HA 0.077 4.397 4.320 -0.001 0.000 0.290 72 K C -0.299 176.298 176.600 -0.005 0.000 1.067 72 K CA 0.388 56.677 56.287 0.003 0.000 0.962 72 K CB -0.374 32.133 32.500 0.011 0.000 1.008 72 K HN 0.826 nan 8.250 nan 0.000 0.467 73 E N -0.176 120.017 120.200 -0.011 0.000 2.437 73 E HA 0.415 4.765 4.350 -0.001 0.000 0.280 73 E C -1.278 175.320 176.600 -0.004 0.000 1.044 73 E CA -1.124 55.269 56.400 -0.011 0.000 0.826 73 E CB 1.142 30.828 29.700 -0.023 0.000 1.358 73 E HN 0.279 nan 8.360 nan 0.000 0.459 74 N N 1.513 120.212 118.700 -0.001 0.000 2.573 74 N HA 0.361 5.101 4.740 -0.001 0.000 0.262 74 N C -2.579 172.933 175.510 0.005 0.000 1.029 74 N CA -1.528 51.527 53.050 0.008 0.000 0.882 74 N CB 1.172 39.665 38.487 0.009 0.000 1.204 74 N HN 0.476 nan 8.380 nan 0.000 0.519 75 P HA 0.332 nan 4.420 nan 0.000 0.278 75 P C -0.214 177.092 177.300 0.010 0.000 1.266 75 P CA -0.577 62.539 63.100 0.027 0.000 0.807 75 P CB 1.287 33.012 31.700 0.042 0.000 1.094 76 L N 1.065 122.306 121.223 0.030 0.000 2.456 76 L HA 0.099 4.438 4.340 -0.001 0.000 0.272 76 L C 0.922 177.708 176.870 -0.140 0.000 1.189 76 L CA -0.011 54.790 54.840 -0.064 0.000 0.846 76 L CB -0.056 42.010 42.059 0.012 0.000 1.111 76 L HN 0.287 nan 8.230 nan 0.000 0.475 77 Q N 3.470 123.054 119.800 -0.360 0.000 2.293 77 Q HA 0.562 4.901 4.340 -0.001 0.000 0.261 77 Q C -1.212 174.465 176.000 -0.538 0.000 0.960 77 Q CA -0.260 55.381 55.803 -0.269 0.000 0.882 77 Q CB 2.335 30.989 28.738 -0.140 0.000 1.275 77 Q HN 0.343 nan 8.270 nan 0.000 0.445 78 F N 0.458 120.475 119.950 0.111 0.000 2.578 78 F HA 0.439 4.965 4.527 -0.001 0.000 0.311 78 F C 0.168 176.048 175.800 0.133 0.000 1.094 78 F CA -0.890 57.199 58.000 0.148 0.000 0.923 78 F CB 2.095 41.205 39.000 0.184 0.000 1.230 78 F HN 0.088 nan 8.300 nan 0.000 0.450 79 K N 2.282 122.870 120.400 0.312 0.000 2.274 79 K HA 0.372 4.692 4.320 -0.001 0.000 0.262 79 K C -1.459 175.338 176.600 0.328 0.000 0.961 79 K CA -0.740 55.685 56.287 0.231 0.000 0.833 79 K CB 1.995 34.545 32.500 0.083 0.000 1.102 79 K HN 0.488 nan 8.250 nan 0.000 0.436 80 F N 4.833 124.889 119.950 0.177 0.000 2.390 80 F HA 0.290 4.816 4.527 -0.001 0.000 0.361 80 F C -0.294 175.647 175.800 0.236 0.000 1.124 80 F CA -0.233 57.893 58.000 0.209 0.000 1.149 80 F CB 0.358 39.414 39.000 0.093 0.000 1.160 80 F HN 0.321 nan 8.300 nan 0.000 0.501 81 R N 3.837 124.300 120.500 -0.062 0.000 2.799 81 R HA 0.603 4.942 4.340 -0.001 0.000 0.270 81 R C -1.115 175.131 176.300 -0.090 0.000 1.010 81 R CA -1.191 54.899 56.100 -0.017 0.000 0.916 81 R CB 1.379 31.713 30.300 0.058 0.000 1.228 81 R HN 0.620 nan 8.270 nan 0.000 0.469 82 A N 1.468 124.004 122.820 -0.474 0.000 2.454 82 A HA 0.134 4.453 4.320 -0.001 0.000 0.260 82 A C 1.024 178.296 177.584 -0.520 0.000 1.106 82 A CA 0.157 51.592 52.037 -1.003 0.000 0.780 82 A CB 0.260 18.181 19.000 -1.798 0.000 1.044 82 A HN 0.752 nan 8.150 nan 0.000 0.498 83 K N 1.753 121.808 120.400 -0.576 0.000 2.284 83 K HA 0.205 4.525 4.320 -0.001 0.000 0.198 83 K C -0.791 175.316 176.600 -0.822 0.000 1.048 83 K CA 0.632 56.423 56.287 -0.826 0.000 0.987 83 K CB 0.131 31.714 32.500 -1.529 0.000 0.800 83 K HN 0.664 nan 8.250 nan 0.000 0.486 84 F N -0.295 119.527 119.950 -0.213 0.000 2.546 84 F HA 0.423 4.949 4.527 -0.001 0.000 0.320 84 F C -0.556 175.231 175.800 -0.022 0.000 1.076 84 F CA -1.149 56.897 58.000 0.076 0.000 0.928 84 F CB 1.377 40.499 39.000 0.202 0.000 1.189 84 F HN -0.276 nan 8.300 nan 0.000 0.465 85 F N 2.391 122.562 119.950 0.368 0.000 2.532 85 F HA 0.565 5.091 4.527 -0.001 0.000 0.321 85 F C -2.127 173.781 175.800 0.180 0.000 1.089 85 F CA -2.447 55.661 58.000 0.182 0.000 0.926 85 F CB 1.315 40.347 39.000 0.054 0.000 1.168 85 F HN 0.174 nan 8.300 nan 0.000 0.459 86 P HA 0.126 nan 4.420 nan 0.000 0.273 86 P C -0.041 177.401 177.300 0.238 0.000 1.250 86 P CA -0.090 63.119 63.100 0.181 0.000 0.793 86 P CB 1.093 32.746 31.700 -0.079 0.000 1.011 87 E N -0.602 119.725 120.200 0.212 0.000 2.112 87 E HA -0.086 4.264 4.350 -0.001 0.000 0.190 87 E C 0.070 176.732 176.600 0.103 0.000 0.979 87 E CA 1.008 57.512 56.400 0.173 0.000 0.814 87 E CB 0.111 29.895 29.700 0.140 0.000 0.762 87 E HN 0.464 nan 8.360 nan 0.000 0.460 88 D N -0.711 119.730 120.400 0.068 0.000 2.855 88 D HA 0.035 4.674 4.640 -0.001 0.000 0.241 88 D C 0.776 177.068 176.300 -0.013 0.000 1.277 88 D CA -0.376 53.633 54.000 0.016 0.000 0.918 88 D CB 2.046 42.852 40.800 0.011 0.000 1.462 88 D HN -0.110 nan 8.370 nan 0.000 0.559 89 V N 1.855 121.736 119.914 -0.056 0.000 2.427 89 V HA -0.102 4.018 4.120 -0.001 0.000 0.248 89 V C 1.885 177.943 176.094 -0.060 0.000 1.051 89 V CA 1.653 63.892 62.300 -0.102 0.000 1.048 89 V CB -0.845 30.916 31.823 -0.103 0.000 0.666 89 V HN 0.427 nan 8.190 nan 0.000 0.456 90 S N 1.637 117.313 115.700 -0.040 0.000 2.359 90 S HA -0.241 4.229 4.470 -0.001 0.000 0.224 90 S C 1.855 176.456 174.600 0.001 0.000 1.035 90 S CA 2.181 60.366 58.200 -0.024 0.000 1.018 90 S CB -0.414 62.770 63.200 -0.026 0.000 0.876 90 S HN 0.985 nan 8.310 nan 0.000 0.448 91 E N 0.261 120.470 120.200 0.015 0.000 2.474 91 E HA 0.125 4.475 4.350 -0.001 0.000 0.195 91 E C 1.012 177.659 176.600 0.078 0.000 1.039 91 E CA 0.204 56.628 56.400 0.039 0.000 0.881 91 E CB 0.041 29.760 29.700 0.032 0.000 0.970 91 E HN 0.496 nan 8.360 nan 0.000 0.486 92 E N 0.703 120.955 120.200 0.088 0.000 2.434 92 E HA 0.204 4.553 4.350 -0.001 0.000 0.207 92 E C 0.140 176.865 176.600 0.209 0.000 0.929 92 E CA -0.063 56.452 56.400 0.191 0.000 1.001 92 E CB 0.731 30.579 29.700 0.247 0.000 1.016 92 E HN 0.190 nan 8.360 nan 0.000 0.502 93 L N 2.563 123.824 121.223 0.064 0.000 2.321 93 L HA 0.277 4.616 4.340 -0.001 0.000 0.272 93 L C 0.775 177.693 176.870 0.080 0.000 1.050 93 L CA -0.403 54.469 54.840 0.054 0.000 0.893 93 L CB 0.654 42.661 42.059 -0.088 0.000 1.272 93 L HN 0.048 nan 8.230 nan 0.000 0.435 94 I N 0.291 120.934 120.570 0.122 0.000 2.429 94 I HA 0.001 4.170 4.170 -0.001 0.000 0.247 94 I C 1.360 177.525 176.117 0.080 0.000 1.099 94 I CA 0.734 62.091 61.300 0.096 0.000 1.422 94 I CB -0.293 37.773 38.000 0.111 0.000 1.112 94 I HN 0.643 nan 8.210 nan 0.000 0.430 95 Q N 1.631 121.487 119.800 0.093 0.000 2.364 95 Q HA -0.058 4.281 4.340 -0.001 0.000 0.267 95 Q C 1.360 177.404 176.000 0.073 0.000 0.999 95 Q CA -0.095 55.752 55.803 0.074 0.000 0.886 95 Q CB 1.332 30.112 28.738 0.070 0.000 1.243 95 Q HN 0.167 nan 8.270 nan 0.000 0.415 96 E N 2.674 122.905 120.200 0.052 0.000 2.058 96 E HA -0.234 4.116 4.350 -0.001 0.000 0.194 96 E C 1.600 178.241 176.600 0.069 0.000 0.997 96 E CA 1.334 57.763 56.400 0.047 0.000 0.801 96 E CB 0.074 29.790 29.700 0.027 0.000 0.746 96 E HN 0.732 nan 8.360 nan 0.000 0.450 97 I N 1.257 121.865 120.570 0.062 0.000 2.208 97 I HA -0.267 3.903 4.170 -0.001 0.000 0.245 97 I C 2.127 178.325 176.117 0.134 0.000 1.097 97 I CA 2.064 63.404 61.300 0.068 0.000 1.363 97 I CB -0.660 37.351 38.000 0.019 0.000 1.051 97 I HN 0.063 nan 8.210 nan 0.000 0.413 98 T N 0.162 114.823 114.554 0.177 0.000 2.708 98 T HA -0.231 4.118 4.350 -0.001 0.000 0.266 98 T C 1.829 176.769 174.700 0.400 0.000 1.037 98 T CA 1.801 64.110 62.100 0.348 0.000 1.146 98 T CB -0.404 68.671 68.868 0.345 0.000 0.865 98 T HN 0.500 nan 8.240 nan 0.000 0.435 99 Q N 0.445 120.388 119.800 0.238 0.000 2.096 99 Q HA -0.093 4.247 4.340 -0.001 0.000 0.204 99 Q C 2.564 178.723 176.000 0.264 0.000 0.982 99 Q CA 1.298 57.223 55.803 0.203 0.000 0.850 99 Q CB -0.178 28.616 28.738 0.093 0.000 0.901 99 Q HN 0.406 nan 8.270 nan 0.000 0.422 100 R N 0.584 121.212 120.500 0.213 0.000 2.066 100 R HA -0.109 4.230 4.340 -0.001 0.000 0.232 100 R C 2.211 178.678 176.300 0.278 0.000 1.131 100 R CA 1.039 57.278 56.100 0.231 0.000 0.955 100 R CB -0.148 30.238 30.300 0.144 0.000 0.851 100 R HN 0.221 nan 8.270 nan 0.000 0.432 101 L N -0.412 120.959 121.223 0.247 0.000 2.046 101 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 101 L C 2.240 179.199 176.870 0.147 0.000 1.077 101 L CA 1.309 56.268 54.840 0.199 0.000 0.747 101 L CB -0.456 41.743 42.059 0.232 0.000 0.896 101 L HN 0.191 nan 8.230 nan 0.000 0.432 102 F N -0.604 119.452 119.950 0.177 0.000 2.113 102 F HA -0.268 4.259 4.527 -0.001 0.000 0.297 102 F C 2.427 178.325 175.800 0.164 0.000 1.103 102 F CA 1.744 59.815 58.000 0.118 0.000 1.248 102 F CB -0.500 38.542 39.000 0.070 0.000 0.999 102 F HN -0.029 nan 8.300 nan 0.000 0.475 103 F N 0.824 120.911 119.950 0.228 0.000 2.065 103 F HA -0.255 4.271 4.527 -0.001 0.000 0.298 103 F C 1.932 177.711 175.800 -0.034 0.000 1.112 103 F CA 1.763 59.802 58.000 0.066 0.000 1.212 103 F CB -0.812 38.180 39.000 -0.013 0.000 0.975 103 F HN -0.126 nan 8.300 nan 0.000 0.476 104 L N 0.018 121.100 121.223 -0.236 0.000 2.046 104 L HA -0.231 4.108 4.340 -0.001 0.000 0.208 104 L C 2.718 179.453 176.870 -0.225 0.000 1.077 104 L CA 1.885 56.516 54.840 -0.348 0.000 0.747 104 L CB -0.933 41.075 42.059 -0.085 0.000 0.896 104 L HN 0.322 nan 8.230 nan 0.000 0.432 105 Q N -0.165 119.580 119.800 -0.090 0.000 2.079 105 Q HA -0.163 4.177 4.340 -0.001 0.000 0.200 105 Q C 2.245 178.246 176.000 0.002 0.000 0.974 105 Q CA 1.571 57.346 55.803 -0.046 0.000 0.840 105 Q CB 0.143 28.842 28.738 -0.066 0.000 0.898 105 Q HN 0.346 nan 8.270 nan 0.000 0.430 106 V N 1.127 121.083 119.914 0.071 0.000 2.379 106 V HA -0.234 3.886 4.120 -0.001 0.000 0.245 106 V C 2.354 178.494 176.094 0.078 0.000 1.044 106 V CA 2.036 64.433 62.300 0.162 0.000 1.036 106 V CB -0.577 31.475 31.823 0.381 0.000 0.664 106 V HN 0.370 nan 8.190 nan 0.000 0.453 107 K N 0.259 120.585 120.400 -0.124 0.000 2.063 107 K HA -0.276 4.043 4.320 -0.001 0.000 0.208 107 K C 2.228 178.762 176.600 -0.110 0.000 1.048 107 K CA 2.129 58.297 56.287 -0.199 0.000 0.928 107 K CB -0.189 31.850 32.500 -0.769 0.000 0.713 107 K HN 0.569 nan 8.250 nan 0.000 0.442 108 E N -0.157 119.962 120.200 -0.136 0.000 2.038 108 E HA -0.227 4.122 4.350 -0.001 0.000 0.195 108 E C 1.825 178.394 176.600 -0.052 0.000 1.000 108 E CA 1.235 57.582 56.400 -0.088 0.000 0.803 108 E CB -0.198 29.452 29.700 -0.082 0.000 0.750 108 E HN 0.451 nan 8.360 nan 0.000 0.448 109 A N 0.851 123.652 122.820 -0.032 0.000 1.940 109 A HA -0.173 4.146 4.320 -0.001 0.000 0.219 109 A C 2.140 179.706 177.584 -0.030 0.000 1.176 109 A CA 1.345 53.364 52.037 -0.030 0.000 0.631 109 A CB -0.563 18.423 19.000 -0.022 0.000 0.814 109 A HN 0.341 nan 8.150 nan 0.000 0.446 110 I N -1.027 119.541 120.570 -0.005 0.000 2.233 110 I HA -0.185 3.984 4.170 -0.001 0.000 0.243 110 I C 2.092 178.184 176.117 -0.043 0.000 1.093 110 I CA 0.652 61.943 61.300 -0.015 0.000 1.380 110 I CB -0.231 37.788 38.000 0.032 0.000 1.067 110 I HN 0.198 nan 8.210 nan 0.000 0.413 111 L N 0.644 121.845 121.223 -0.037 0.000 2.131 111 L HA -0.176 4.164 4.340 -0.001 0.000 0.210 111 L C 1.787 178.622 176.870 -0.060 0.000 1.092 111 L CA 1.669 56.476 54.840 -0.055 0.000 0.759 111 L CB -1.149 40.876 42.059 -0.056 0.000 0.903 111 L HN 0.263 nan 8.230 nan 0.000 0.435 112 N N -0.281 118.386 118.700 -0.055 0.000 2.461 112 N HA -0.057 4.682 4.740 -0.001 0.000 0.188 112 N C 0.021 175.496 175.510 -0.059 0.000 1.134 112 N CA 0.304 53.321 53.050 -0.055 0.000 0.878 112 N CB -0.070 38.384 38.487 -0.054 0.000 0.972 112 N HN 0.248 nan 8.380 nan 0.000 0.456 113 D N -0.487 119.877 120.400 -0.059 0.000 3.079 113 D HA -0.198 4.441 4.640 -0.001 0.000 0.214 113 D C 0.542 176.800 176.300 -0.069 0.000 1.145 113 D CA 0.699 54.666 54.000 -0.056 0.000 0.958 113 D CB -0.842 39.930 40.800 -0.047 0.000 1.117 113 D HN 0.489 nan 8.370 nan 0.000 0.416 114 E N -0.124 120.030 120.200 -0.077 0.000 2.107 114 E HA 0.015 4.365 4.350 -0.001 0.000 0.191 114 E C 1.023 177.560 176.600 -0.105 0.000 0.982 114 E CA 0.694 57.033 56.400 -0.102 0.000 0.809 114 E CB 0.397 30.044 29.700 -0.088 0.000 0.756 114 E HN 0.421 nan 8.360 nan 0.000 0.459 115 I N 1.464 121.994 120.570 -0.067 0.000 2.355 115 I HA 0.102 4.271 4.170 -0.001 0.000 0.288 115 I C -0.510 175.596 176.117 -0.017 0.000 0.999 115 I CA -1.025 60.251 61.300 -0.041 0.000 1.163 115 I CB 0.779 38.765 38.000 -0.023 0.000 1.316 115 I HN 0.011 nan 8.210 nan 0.000 0.454 116 Y N 7.109 127.342 120.300 -0.112 0.000 2.610 116 Y HA 0.179 4.728 4.550 -0.001 0.000 0.332 116 Y C -0.208 175.650 175.900 -0.071 0.000 1.201 116 Y CA -0.093 57.947 58.100 -0.100 0.000 1.465 116 Y CB 0.740 39.130 38.460 -0.116 0.000 1.283 116 Y HN 0.654 nan 8.280 nan 0.000 0.563 117 C N 10.466 129.231 119.300 -0.891 0.000 2.516 117 C HA 0.538 4.997 4.460 -0.001 0.000 0.338 117 C C -2.594 171.877 174.990 -0.864 0.000 1.132 117 C CA -1.746 56.825 59.018 -0.745 0.000 1.310 117 C CB 0.622 28.145 27.740 -0.362 0.000 1.898 117 C HN 0.852 nan 8.230 nan 0.000 0.452 118 P HA 0.292 nan 4.420 nan 0.000 0.272 118 P C -2.335 174.847 177.300 -0.197 0.000 1.230 118 P CA -0.821 62.078 63.100 -0.336 0.000 0.788 118 P CB 0.467 32.090 31.700 -0.128 0.000 0.949 119 P HA -0.150 nan 4.420 nan 0.000 0.215 119 P C 1.438 178.708 177.300 -0.050 0.000 1.157 119 P CA 1.597 64.632 63.100 -0.108 0.000 0.868 119 P CB 0.003 31.678 31.700 -0.042 0.000 0.788 120 E N -0.831 119.384 120.200 0.025 0.000 2.110 120 E HA -0.103 4.247 4.350 -0.001 0.000 0.193 120 E C 1.972 178.572 176.600 0.000 0.000 0.988 120 E CA 1.374 57.817 56.400 0.072 0.000 0.804 120 E CB -1.275 28.485 29.700 0.101 0.000 0.745 120 E HN 0.277 nan 8.360 nan 0.000 0.458 121 T N 1.143 115.658 114.554 -0.066 0.000 2.812 121 T HA -0.045 4.305 4.350 -0.001 0.000 0.264 121 T C 1.964 176.561 174.700 -0.171 0.000 1.042 121 T CA 1.284 63.306 62.100 -0.130 0.000 1.140 121 T CB -0.167 68.615 68.868 -0.144 0.000 0.870 121 T HN 0.262 nan 8.240 nan 0.000 0.445 122 A N 1.022 123.738 122.820 -0.172 0.000 1.940 122 A HA -0.055 4.264 4.320 -0.001 0.000 0.219 122 A C 2.559 180.061 177.584 -0.135 0.000 1.176 122 A CA 1.289 53.218 52.037 -0.181 0.000 0.631 122 A CB -1.001 17.863 19.000 -0.226 0.000 0.814 122 A HN 0.355 nan 8.150 nan 0.000 0.446 123 V N -0.406 119.455 119.914 -0.089 0.000 2.307 123 V HA -0.215 3.905 4.120 -0.001 0.000 0.245 123 V C 2.474 178.513 176.094 -0.091 0.000 1.045 123 V CA 1.906 64.206 62.300 0.001 0.000 1.024 123 V CB -0.736 31.195 31.823 0.179 0.000 0.651 123 V HN 0.601 nan 8.190 nan 0.000 0.449 124 L N -0.334 120.729 121.223 -0.268 0.000 2.012 124 L HA -0.168 4.172 4.340 -0.001 0.000 0.210 124 L C 2.204 178.879 176.870 -0.326 0.000 1.073 124 L CA 1.889 56.361 54.840 -0.613 0.000 0.748 124 L CB -0.580 41.077 42.059 -0.670 0.000 0.891 124 L HN 0.199 nan 8.230 nan 0.000 0.431 125 L N -0.717 120.400 121.223 -0.176 0.000 2.012 125 L HA -0.239 4.101 4.340 -0.001 0.000 0.210 125 L C 2.692 179.688 176.870 0.209 0.000 1.073 125 L CA 1.380 56.169 54.840 -0.086 0.000 0.748 125 L CB -0.956 40.878 42.059 -0.374 0.000 0.891 125 L HN 0.409 nan 8.230 nan 0.000 0.431 126 A N 0.108 122.991 122.820 0.106 0.000 1.917 126 A HA -0.267 4.053 4.320 -0.001 0.000 0.219 126 A C 2.503 180.166 177.584 0.131 0.000 1.182 126 A CA 2.275 54.393 52.037 0.134 0.000 0.633 126 A CB -0.801 18.225 19.000 0.043 0.000 0.819 126 A HN 0.565 nan 8.150 nan 0.000 0.448 127 S N -1.695 114.041 115.700 0.060 0.000 2.423 127 S HA -0.153 4.316 4.470 -0.001 0.000 0.231 127 S C 1.825 176.491 174.600 0.110 0.000 1.014 127 S CA 1.262 59.512 58.200 0.084 0.000 0.965 127 S CB -0.802 62.462 63.200 0.107 0.000 0.785 127 S HN 0.639 nan 8.310 nan 0.000 0.495 128 Y N 1.639 122.041 120.300 0.170 0.000 2.337 128 Y HA 0.198 4.748 4.550 -0.001 0.000 0.293 128 Y C 2.954 178.960 175.900 0.178 0.000 1.123 128 Y CA 0.409 58.571 58.100 0.104 0.000 1.201 128 Y CB -0.418 38.087 38.460 0.075 0.000 1.011 128 Y HN 0.408 nan 8.280 nan 0.000 0.545 129 A N -0.333 122.747 122.820 0.434 0.000 1.933 129 A HA -0.149 4.170 4.320 -0.001 0.000 0.218 129 A C 2.287 180.010 177.584 0.231 0.000 1.175 129 A CA 1.844 54.098 52.037 0.362 0.000 0.628 129 A CB -1.092 18.083 19.000 0.292 0.000 0.814 129 A HN 0.244 nan 8.150 nan 0.000 0.444 130 V N -0.239 119.774 119.914 0.164 0.000 2.307 130 V HA -0.262 3.857 4.120 -0.001 0.000 0.245 130 V C 2.733 178.853 176.094 0.043 0.000 1.045 130 V CA 2.302 64.649 62.300 0.077 0.000 1.024 130 V CB -0.727 30.987 31.823 -0.182 0.000 0.651 130 V HN 0.708 nan 8.190 nan 0.000 0.449 131 Q N 0.737 120.600 119.800 0.104 0.000 2.135 131 Q HA -0.172 4.167 4.340 -0.001 0.000 0.204 131 Q C 2.079 178.191 176.000 0.187 0.000 0.981 131 Q CA 2.298 58.253 55.803 0.254 0.000 0.856 131 Q CB -0.590 28.367 28.738 0.366 0.000 0.902 131 Q HN 0.599 nan 8.270 nan 0.000 0.425 132 A N 0.394 123.285 122.820 0.118 0.000 1.898 132 A HA -0.184 4.136 4.320 -0.001 0.000 0.216 132 A C 2.063 179.671 177.584 0.041 0.000 1.181 132 A CA 1.766 53.814 52.037 0.019 0.000 0.620 132 A CB -0.559 18.360 19.000 -0.135 0.000 0.819 132 A HN 0.417 nan 8.150 nan 0.000 0.442 133 K N -2.243 118.200 120.400 0.072 0.000 2.098 133 K HA -0.036 4.284 4.320 -0.001 0.000 0.203 133 K C 1.536 178.083 176.600 -0.088 0.000 1.051 133 K CA 1.122 57.390 56.287 -0.031 0.000 0.957 133 K CB -0.180 32.269 32.500 -0.085 0.000 0.738 133 K HN 0.491 nan 8.250 nan 0.000 0.447 134 Y N 0.208 120.555 120.300 0.078 0.000 2.497 134 Y HA 0.209 4.759 4.550 -0.001 0.000 0.265 134 Y C 1.173 177.202 175.900 0.214 0.000 1.111 134 Y CA 0.499 58.690 58.100 0.151 0.000 1.288 134 Y CB 0.787 39.304 38.460 0.096 0.000 1.082 134 Y HN 0.383 nan 8.280 nan 0.000 0.536 135 G N 0.457 109.449 108.800 0.320 0.000 2.642 135 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.231 135 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.231 135 G C -1.013 174.129 174.900 0.404 0.000 1.338 135 G CA -0.538 44.737 45.100 0.292 0.000 0.883 135 G HN 0.103 nan 8.290 nan 0.000 0.570 136 D N -0.162 120.416 120.400 0.296 0.000 2.506 136 D HA 0.277 4.917 4.640 -0.001 0.000 0.234 136 D C 0.601 177.063 176.300 0.270 0.000 1.143 136 D CA 0.470 54.622 54.000 0.253 0.000 0.871 136 D CB 0.270 41.166 40.800 0.160 0.000 1.190 136 D HN 0.563 nan 8.370 nan 0.000 0.459 137 Y N 2.261 122.506 120.300 -0.091 0.000 2.620 137 Y HA 0.021 4.571 4.550 -0.001 0.000 0.330 137 Y C -0.046 175.898 175.900 0.072 0.000 1.186 137 Y CA 0.050 58.032 58.100 -0.195 0.000 1.467 137 Y CB 0.278 38.375 38.460 -0.605 0.000 1.262 137 Y HN 0.257 nan 8.280 nan 0.000 0.550 138 N N 5.139 123.573 118.700 -0.444 0.000 2.448 138 N HA 0.178 4.918 4.740 -0.001 0.000 0.279 138 N C 0.429 175.436 175.510 -0.839 0.000 1.025 138 N CA -0.662 52.067 53.050 -0.535 0.000 0.898 138 N CB 1.332 39.586 38.487 -0.388 0.000 1.303 138 N HN 0.748 nan 8.380 nan 0.000 0.495 139 K N 1.669 121.704 120.400 -0.609 0.000 2.103 139 K HA -0.151 4.168 4.320 -0.001 0.000 0.207 139 K C 0.748 177.178 176.600 -0.283 0.000 1.048 139 K CA 1.420 57.480 56.287 -0.379 0.000 0.930 139 K CB 0.233 32.663 32.500 -0.117 0.000 0.716 139 K HN 0.572 nan 8.250 nan 0.000 0.444 140 E N 0.528 120.573 120.200 -0.259 0.000 2.047 140 E HA -0.144 4.205 4.350 -0.001 0.000 0.191 140 E C 2.117 178.577 176.600 -0.233 0.000 0.987 140 E CA 1.172 57.456 56.400 -0.193 0.000 0.799 140 E CB -0.173 29.437 29.700 -0.149 0.000 0.752 140 E HN 0.415 nan 8.360 nan 0.000 0.449 141 I N 0.162 120.513 120.570 -0.365 0.000 2.235 141 I HA -0.177 3.992 4.170 -0.001 0.000 0.241 141 I C 0.777 176.631 176.117 -0.438 0.000 1.085 141 I CA 0.810 61.863 61.300 -0.412 0.000 1.378 141 I CB -0.331 37.332 38.000 -0.562 0.000 1.076 141 I HN 0.035 nan 8.210 nan 0.000 0.415 142 H N 2.579 121.387 119.070 -0.437 0.000 2.799 142 H HA 0.181 4.737 4.556 -0.001 0.000 0.225 142 H C -0.279 174.754 175.328 -0.491 0.000 1.904 142 H CA -0.475 55.111 56.048 -0.769 0.000 1.344 142 H CB -0.230 28.768 29.762 -1.274 0.000 1.744 142 H HN 0.010 nan 8.280 nan 0.000 0.542 143 K N 2.307 122.649 120.400 -0.096 0.000 2.202 143 K HA 0.157 4.476 4.320 -0.001 0.000 0.264 143 K C -2.297 174.433 176.600 0.217 0.000 1.010 143 K CA -2.263 54.052 56.287 0.047 0.000 0.940 143 K CB 0.316 32.837 32.500 0.035 0.000 0.983 143 K HN 0.273 nan 8.250 nan 0.000 0.475 144 P HA -0.111 nan 4.420 nan 0.000 0.261 144 P C 0.682 178.107 177.300 0.208 0.000 1.165 144 P CA 0.970 64.214 63.100 0.239 0.000 0.759 144 P CB 0.184 31.965 31.700 0.135 0.000 0.772 145 G N 2.642 111.553 108.800 0.186 0.000 2.176 145 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.232 145 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.232 145 G C 0.659 175.639 174.900 0.133 0.000 0.986 145 G CA 0.292 45.462 45.100 0.117 0.000 0.643 145 G HN 0.631 nan 8.290 nan 0.000 0.522 146 Y N 0.086 120.422 120.300 0.060 0.000 2.497 146 Y HA 0.491 5.041 4.550 -0.001 0.000 0.292 146 Y C 1.974 177.886 175.900 0.021 0.000 1.137 146 Y CA 1.085 59.221 58.100 0.061 0.000 1.285 146 Y CB -0.107 38.404 38.460 0.085 0.000 0.991 146 Y HN 0.224 nan 8.280 nan 0.000 0.556 147 L N 0.702 121.614 121.223 -0.518 0.000 2.653 147 L HA 0.385 4.724 4.340 -0.001 0.000 0.231 147 L C 2.266 179.061 176.870 -0.125 0.000 1.153 147 L CA 0.255 54.851 54.840 -0.407 0.000 0.933 147 L CB -0.124 41.594 42.059 -0.568 0.000 1.175 147 L HN 0.365 nan 8.230 nan 0.000 0.473 148 A N 0.351 123.143 122.820 -0.045 0.000 2.015 148 A HA -0.169 4.151 4.320 -0.001 0.000 0.219 148 A C 1.875 179.473 177.584 0.023 0.000 1.163 148 A CA 1.520 53.560 52.037 0.004 0.000 0.646 148 A CB -0.315 18.703 19.000 0.030 0.000 0.806 148 A HN 0.418 nan 8.150 nan 0.000 0.448 149 N N 0.403 119.129 118.700 0.045 0.000 2.235 149 N HA 0.057 4.796 4.740 -0.001 0.000 0.209 149 N C -1.075 174.468 175.510 0.055 0.000 1.122 149 N CA -0.102 52.980 53.050 0.053 0.000 0.845 149 N CB 0.085 38.615 38.487 0.071 0.000 1.004 149 N HN 0.299 nan 8.380 nan 0.000 0.499 150 D N 0.374 120.801 120.400 0.046 0.000 2.168 150 D HA 0.144 4.783 4.640 -0.001 0.000 0.246 150 D C -0.400 175.907 176.300 0.012 0.000 1.050 150 D CA -0.356 53.672 54.000 0.047 0.000 0.857 150 D CB 1.761 42.605 40.800 0.074 0.000 1.169 150 D HN 0.051 nan 8.370 nan 0.000 0.453 151 R N 3.248 123.751 120.500 0.004 0.000 2.210 151 R HA 0.253 4.593 4.340 -0.001 0.000 0.338 151 R C 0.426 176.713 176.300 -0.021 0.000 1.062 151 R CA -0.119 55.970 56.100 -0.017 0.000 0.902 151 R CB 0.288 30.574 30.300 -0.024 0.000 1.050 151 R HN 0.456 nan 8.270 nan 0.000 0.461 152 L N 4.463 125.664 121.223 -0.037 0.000 2.685 152 L HA 0.291 4.631 4.340 -0.001 0.000 0.235 152 L C -0.075 176.755 176.870 -0.067 0.000 1.070 152 L CA 0.153 54.974 54.840 -0.032 0.000 0.888 152 L CB 0.458 42.500 42.059 -0.028 0.000 1.203 152 L HN 0.450 nan 8.230 nan 0.000 0.499 153 L N 0.358 121.506 121.223 -0.125 0.000 2.388 153 L HA 0.493 4.833 4.340 -0.001 0.000 0.264 153 L C -2.411 174.354 176.870 -0.174 0.000 0.998 153 L CA -1.934 52.786 54.840 -0.199 0.000 0.817 153 L CB 2.180 44.014 42.059 -0.376 0.000 1.338 153 L HN -0.246 nan 8.230 nan 0.000 0.414 154 P HA 0.020 nan 4.420 nan 0.000 0.269 154 P C -0.246 176.970 177.300 -0.140 0.000 1.209 154 P CA -0.269 62.750 63.100 -0.134 0.000 0.776 154 P CB 0.816 32.438 31.700 -0.130 0.000 0.876 155 Q N 2.161 121.905 119.800 -0.093 0.000 2.152 155 Q HA -0.181 4.159 4.340 -0.001 0.000 0.206 155 Q C 2.123 178.093 176.000 -0.051 0.000 0.985 155 Q CA 1.746 57.508 55.803 -0.070 0.000 0.863 155 Q CB -0.367 28.345 28.738 -0.044 0.000 0.904 155 Q HN 0.517 nan 8.270 nan 0.000 0.422 156 R N -0.320 120.157 120.500 -0.038 0.000 2.096 156 R HA -0.133 4.206 4.340 -0.001 0.000 0.240 156 R C 2.412 178.729 176.300 0.029 0.000 1.139 156 R CA 1.560 57.663 56.100 0.006 0.000 0.952 156 R CB -0.413 29.907 30.300 0.034 0.000 0.854 156 R HN 0.081 nan 8.270 nan 0.000 0.436 157 V N 1.374 121.253 119.914 -0.059 0.000 2.343 157 V HA -0.240 3.879 4.120 -0.001 0.000 0.247 157 V C 2.241 178.285 176.094 -0.083 0.000 1.051 157 V CA 1.716 63.945 62.300 -0.118 0.000 1.036 157 V CB -0.436 31.122 31.823 -0.442 0.000 0.654 157 V HN 0.278 nan 8.190 nan 0.000 0.451 158 L N 0.479 121.598 121.223 -0.175 0.000 2.027 158 L HA -0.177 4.163 4.340 -0.001 0.000 0.206 158 L C 2.687 179.646 176.870 0.147 0.000 1.074 158 L CA 2.176 56.980 54.840 -0.060 0.000 0.745 158 L CB -0.846 41.151 42.059 -0.104 0.000 0.898 158 L HN 0.524 nan 8.230 nan 0.000 0.433 159 E N 0.147 120.402 120.200 0.092 0.000 2.285 159 E HA -0.211 4.138 4.350 -0.001 0.000 0.194 159 E C 1.530 178.196 176.600 0.110 0.000 0.997 159 E CA 0.699 57.155 56.400 0.093 0.000 0.845 159 E CB -0.144 29.584 29.700 0.046 0.000 0.782 159 E HN 0.573 nan 8.360 nan 0.000 0.491 160 Q N 0.056 119.943 119.800 0.145 0.000 2.222 160 Q HA 0.170 4.510 4.340 -0.001 0.000 0.206 160 Q C -0.730 175.223 176.000 -0.079 0.000 0.877 160 Q CA -0.000 55.832 55.803 0.049 0.000 0.958 160 Q CB 0.356 29.108 28.738 0.022 0.000 1.075 160 Q HN 0.340 nan 8.270 nan 0.000 0.483 161 H N -2.576 116.599 119.070 0.175 0.000 2.949 161 H HA 0.341 4.896 4.556 -0.001 0.000 0.356 161 H C 0.719 176.132 175.328 0.141 0.000 1.212 161 H CA -0.018 56.153 56.048 0.205 0.000 1.136 161 H CB 1.176 31.188 29.762 0.415 0.000 1.869 161 H HN -0.094 nan 8.280 nan 0.000 0.556 162 K N 0.926 121.444 120.400 0.196 0.000 2.186 162 K HA 0.169 4.489 4.320 -0.001 0.000 0.202 162 K C 0.840 177.456 176.600 0.027 0.000 1.052 162 K CA 0.670 57.003 56.287 0.076 0.000 0.965 162 K CB -0.648 31.866 32.500 0.024 0.000 0.746 162 K HN 0.458 nan 8.250 nan 0.000 0.457 163 L N 3.094 124.278 121.223 -0.066 0.000 2.525 163 L HA 0.068 4.408 4.340 -0.001 0.000 0.278 163 L C 1.167 177.976 176.870 -0.101 0.000 1.218 163 L CA -0.312 54.355 54.840 -0.287 0.000 0.878 163 L CB 0.444 41.933 42.059 -0.951 0.000 1.127 163 L HN 0.563 nan 8.230 nan 0.000 0.492 164 T N -0.630 113.876 114.554 -0.080 0.000 2.766 164 T HA 0.085 4.434 4.350 -0.001 0.000 0.295 164 T C 1.035 175.801 174.700 0.111 0.000 1.024 164 T CA -0.643 61.477 62.100 0.033 0.000 1.018 164 T CB 1.281 70.155 68.868 0.010 0.000 1.002 164 T HN 0.690 nan 8.240 nan 0.000 0.532 165 K N 0.779 121.276 120.400 0.161 0.000 2.034 165 K HA -0.230 4.090 4.320 -0.001 0.000 0.214 165 K C 2.231 178.921 176.600 0.149 0.000 1.051 165 K CA 2.155 58.556 56.287 0.191 0.000 0.931 165 K CB -0.216 32.350 32.500 0.111 0.000 0.715 165 K HN 0.810 nan 8.250 nan 0.000 0.446 166 E N 0.605 120.850 120.200 0.074 0.000 2.150 166 E HA -0.238 4.112 4.350 -0.001 0.000 0.193 166 E C 1.938 178.550 176.600 0.021 0.000 0.985 166 E CA 1.270 57.697 56.400 0.044 0.000 0.814 166 E CB -0.344 29.373 29.700 0.028 0.000 0.752 166 E HN 0.557 nan 8.360 nan 0.000 0.466 167 Q N -0.000 119.781 119.800 -0.031 0.000 2.079 167 Q HA -0.102 4.238 4.340 -0.001 0.000 0.200 167 Q C 2.001 177.929 176.000 -0.121 0.000 0.974 167 Q CA 1.522 57.248 55.803 -0.128 0.000 0.840 167 Q CB -0.284 28.302 28.738 -0.253 0.000 0.898 167 Q HN 0.388 nan 8.270 nan 0.000 0.430 168 W N 1.344 122.631 121.300 -0.022 0.000 2.338 168 W HA -0.177 4.483 4.660 -0.001 0.000 0.304 168 W C 2.023 178.523 176.519 -0.031 0.000 1.212 168 W CA 0.789 58.116 57.345 -0.030 0.000 1.264 168 W CB 0.067 29.506 29.460 -0.035 0.000 1.142 168 W HN 0.221 nan 8.180 nan 0.000 0.512 169 E N 0.043 120.353 120.200 0.185 0.000 2.110 169 E HA -0.264 4.085 4.350 -0.001 0.000 0.193 169 E C 1.866 178.490 176.600 0.040 0.000 0.988 169 E CA 1.451 57.887 56.400 0.060 0.000 0.804 169 E CB -0.283 29.417 29.700 0.001 0.000 0.745 169 E HN 0.417 nan 8.360 nan 0.000 0.458 170 E N 0.860 121.085 120.200 0.042 0.000 2.072 170 E HA -0.194 4.155 4.350 -0.001 0.000 0.191 170 E C 2.125 178.738 176.600 0.021 0.000 0.985 170 E CA 0.710 57.126 56.400 0.026 0.000 0.801 170 E CB 0.214 29.910 29.700 -0.006 0.000 0.750 170 E HN -0.002 nan 8.360 nan 0.000 0.452 171 R N 0.347 120.871 120.500 0.041 0.000 2.083 171 R HA -0.148 4.191 4.340 -0.001 0.000 0.237 171 R C 2.418 178.807 176.300 0.149 0.000 1.137 171 R CA 1.329 57.474 56.100 0.075 0.000 0.951 171 R CB -0.730 29.655 30.300 0.143 0.000 0.851 171 R HN 0.390 nan 8.270 nan 0.000 0.434 172 I N 0.712 121.383 120.570 0.168 0.000 2.353 172 I HA -0.254 3.916 4.170 -0.001 0.000 0.248 172 I C 2.864 179.074 176.117 0.156 0.000 1.119 172 I CA 1.018 62.422 61.300 0.173 0.000 1.417 172 I CB -0.353 37.706 38.000 0.099 0.000 1.078 172 I HN 0.237 nan 8.210 nan 0.000 0.421 173 Q N 1.235 121.099 119.800 0.107 0.000 2.050 173 Q HA -0.242 4.098 4.340 -0.001 0.000 0.202 173 Q C 1.956 177.946 176.000 -0.016 0.000 0.980 173 Q CA 1.753 57.642 55.803 0.145 0.000 0.840 173 Q CB -0.022 28.837 28.738 0.201 0.000 0.898 173 Q HN 0.483 nan 8.270 nan 0.000 0.424 174 N N 0.029 118.683 118.700 -0.076 0.000 2.094 174 N HA -0.203 4.536 4.740 -0.001 0.000 0.191 174 N C 1.277 176.636 175.510 -0.253 0.000 1.023 174 N CA 1.497 54.419 53.050 -0.214 0.000 0.857 174 N CB -0.636 37.705 38.487 -0.243 0.000 1.013 174 N HN 0.417 nan 8.380 nan 0.000 0.426 175 W N 1.005 122.195 121.300 -0.183 0.000 2.379 175 W HA -0.096 4.564 4.660 -0.001 0.000 0.307 175 W C 2.572 178.800 176.519 -0.486 0.000 1.200 175 W CA 1.049 58.212 57.345 -0.304 0.000 1.297 175 W CB -0.545 28.799 29.460 -0.193 0.000 1.140 175 W HN 0.331 nan 8.180 nan 0.000 0.507 176 H N 0.575 119.607 119.070 -0.064 0.000 2.353 176 H HA -0.205 4.351 4.556 -0.001 0.000 0.298 176 H C 1.756 177.015 175.328 -0.115 0.000 1.103 176 H CA 1.898 57.925 56.048 -0.036 0.000 1.293 176 H CB -0.045 29.764 29.762 0.078 0.000 1.372 176 H HN 0.236 nan 8.280 nan 0.000 0.501 177 E N 0.172 120.128 120.200 -0.407 0.000 2.209 177 E HA -0.169 4.180 4.350 -0.001 0.000 0.196 177 E C 1.645 178.091 176.600 -0.257 0.000 0.993 177 E CA 1.142 57.236 56.400 -0.510 0.000 0.819 177 E CB 0.030 29.352 29.700 -0.631 0.000 0.745 177 E HN 0.717 nan 8.360 nan 0.000 0.477 178 E N -0.529 119.513 120.200 -0.262 0.000 2.479 178 E HA -0.014 4.336 4.350 -0.001 0.000 0.193 178 E C 0.598 177.188 176.600 -0.017 0.000 1.049 178 E CA 0.114 56.420 56.400 -0.156 0.000 0.870 178 E CB 0.156 29.755 29.700 -0.169 0.000 0.944 178 E HN 0.473 nan 8.360 nan 0.000 0.492 179 H N 0.512 119.655 119.070 0.121 0.000 2.519 179 H HA 0.129 4.684 4.556 -0.001 0.000 0.289 179 H C -0.219 175.197 175.328 0.146 0.000 1.040 179 H CA -0.815 55.332 56.048 0.165 0.000 1.165 179 H CB 0.177 30.064 29.762 0.207 0.000 1.462 179 H HN -0.097 nan 8.280 nan 0.000 0.555 180 R N 0.304 120.913 120.500 0.183 0.000 2.583 180 R HA 0.184 4.524 4.340 -0.001 0.000 0.274 180 R C 1.297 177.681 176.300 0.140 0.000 0.998 180 R CA 0.780 56.967 56.100 0.145 0.000 1.081 180 R CB -0.150 30.207 30.300 0.096 0.000 0.940 180 R HN 0.381 nan 8.270 nan 0.000 0.413 181 G N 1.100 109.977 108.800 0.129 0.000 2.195 181 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.246 181 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.246 181 G C 0.068 175.031 174.900 0.105 0.000 0.984 181 G CA 0.017 45.179 45.100 0.103 0.000 0.633 181 G HN 0.579 nan 8.290 nan 0.000 0.525 182 M N 1.848 121.531 119.600 0.137 0.000 2.143 182 M HA 0.553 5.032 4.480 -0.001 0.000 0.348 182 M C 0.739 177.097 176.300 0.097 0.000 1.375 182 M CA -0.328 55.043 55.300 0.118 0.000 1.124 182 M CB 0.336 33.032 32.600 0.159 0.000 1.669 182 M HN 0.204 nan 8.290 nan 0.000 0.469 183 L N 3.653 124.910 121.223 0.057 0.000 2.472 183 L HA 0.170 4.509 4.340 -0.001 0.000 0.260 183 L C 1.600 178.477 176.870 0.012 0.000 1.209 183 L CA -0.020 54.843 54.840 0.038 0.000 0.817 183 L CB 0.252 42.324 42.059 0.021 0.000 1.106 183 L HN 0.769 nan 8.230 nan 0.000 0.479 184 R N 0.638 121.138 120.500 0.001 0.000 2.096 184 R HA -0.215 4.124 4.340 -0.001 0.000 0.240 184 R C 1.775 178.011 176.300 -0.106 0.000 1.139 184 R CA 2.130 58.204 56.100 -0.043 0.000 0.952 184 R CB 0.070 30.350 30.300 -0.032 0.000 0.854 184 R HN 0.684 nan 8.270 nan 0.000 0.436 185 E N 0.455 120.609 120.200 -0.076 0.000 2.106 185 E HA -0.153 4.197 4.350 -0.001 0.000 0.192 185 E C 1.660 178.197 176.600 -0.104 0.000 0.984 185 E CA 1.511 57.858 56.400 -0.088 0.000 0.806 185 E CB -0.163 29.511 29.700 -0.043 0.000 0.750 185 E HN 0.406 nan 8.360 nan 0.000 0.458 186 D N -0.031 120.323 120.400 -0.078 0.000 2.097 186 D HA -0.099 4.540 4.640 -0.001 0.000 0.195 186 D C 1.941 178.149 176.300 -0.154 0.000 0.989 186 D CA 1.339 55.285 54.000 -0.090 0.000 0.827 186 D CB -0.411 40.362 40.800 -0.045 0.000 0.966 186 D HN 0.040 nan 8.370 nan 0.000 0.456 187 S N 0.544 116.163 115.700 -0.135 0.000 2.359 187 S HA -0.146 4.323 4.470 -0.001 0.000 0.224 187 S C 2.120 176.560 174.600 -0.268 0.000 1.035 187 S CA 0.988 59.099 58.200 -0.149 0.000 1.018 187 S CB -0.234 62.949 63.200 -0.029 0.000 0.876 187 S HN 0.286 nan 8.310 nan 0.000 0.448 188 M N 0.327 119.687 119.600 -0.401 0.000 2.159 188 M HA -0.043 4.437 4.480 -0.001 0.000 0.263 188 M C 2.101 178.292 176.300 -0.181 0.000 1.063 188 M CA 1.134 56.065 55.300 -0.615 0.000 1.110 188 M CB -0.438 31.700 32.600 -0.770 0.000 1.374 188 M HN 0.261 nan 8.290 nan 0.000 0.411 189 M N -0.151 119.353 119.600 -0.160 0.000 2.200 189 M HA -0.099 4.380 4.480 -0.001 0.000 0.265 189 M C 1.938 178.147 176.300 -0.151 0.000 1.066 189 M CA 1.425 56.664 55.300 -0.101 0.000 1.127 189 M CB -1.037 31.506 32.600 -0.095 0.000 1.379 189 M HN 0.151 nan 8.290 nan 0.000 0.420 190 E N -0.728 119.292 120.200 -0.299 0.000 2.106 190 E HA -0.196 4.153 4.350 -0.001 0.000 0.192 190 E C 1.927 178.262 176.600 -0.442 0.000 0.984 190 E CA 1.117 57.211 56.400 -0.510 0.000 0.806 190 E CB -0.658 28.420 29.700 -1.036 0.000 0.750 190 E HN 0.576 nan 8.360 nan 0.000 0.458 191 Y N 1.314 121.380 120.300 -0.390 0.000 2.097 191 Y HA -0.220 4.329 4.550 -0.001 0.000 0.282 191 Y C 2.308 178.196 175.900 -0.020 0.000 1.152 191 Y CA 1.585 59.643 58.100 -0.071 0.000 1.136 191 Y CB -0.231 38.369 38.460 0.233 0.000 0.975 191 Y HN -0.047 nan 8.280 nan 0.000 0.498 192 L N -0.132 121.249 121.223 0.263 0.000 2.141 192 L HA -0.222 4.117 4.340 -0.001 0.000 0.209 192 L C 2.335 179.162 176.870 -0.072 0.000 1.094 192 L CA 1.482 56.423 54.840 0.168 0.000 0.763 192 L CB -0.410 41.757 42.059 0.180 0.000 0.908 192 L HN 0.173 nan 8.230 nan 0.000 0.437 193 K N 0.073 120.403 120.400 -0.117 0.000 2.097 193 K HA -0.108 4.212 4.320 -0.001 0.000 0.205 193 K C 1.975 178.456 176.600 -0.199 0.000 1.050 193 K CA 1.190 57.380 56.287 -0.162 0.000 0.938 193 K CB -0.031 32.380 32.500 -0.149 0.000 0.718 193 K HN 0.232 nan 8.250 nan 0.000 0.442 194 I N 0.308 120.748 120.570 -0.217 0.000 2.333 194 I HA -0.185 3.985 4.170 -0.001 0.000 0.246 194 I C 2.328 178.287 176.117 -0.262 0.000 1.106 194 I CA 0.837 62.001 61.300 -0.227 0.000 1.411 194 I CB -0.202 37.655 38.000 -0.238 0.000 1.082 194 I HN 0.103 nan 8.210 nan 0.000 0.420 195 A N 0.940 123.587 122.820 -0.288 0.000 1.969 195 A HA -0.244 4.076 4.320 -0.001 0.000 0.218 195 A C 2.301 179.574 177.584 -0.518 0.000 1.169 195 A CA 1.651 53.533 52.037 -0.259 0.000 0.635 195 A CB -0.741 18.226 19.000 -0.054 0.000 0.810 195 A HN 0.637 nan 8.150 nan 0.000 0.445 196 Q N -1.004 118.311 119.800 -0.807 0.000 2.364 196 Q HA -0.139 4.201 4.340 -0.001 0.000 0.207 196 Q C 0.340 175.968 176.000 -0.620 0.000 0.970 196 Q CA 1.456 56.413 55.803 -1.409 0.000 0.888 196 Q CB -0.227 27.977 28.738 -0.889 0.000 0.951 196 Q HN 0.428 nan 8.270 nan 0.000 0.469 197 D N 0.655 120.851 120.400 -0.341 0.000 2.349 197 D HA 0.154 4.793 4.640 -0.001 0.000 0.215 197 D C 0.197 176.443 176.300 -0.089 0.000 1.016 197 D CA 0.105 54.007 54.000 -0.162 0.000 0.870 197 D CB 0.217 40.941 40.800 -0.127 0.000 0.917 197 D HN 0.256 nan 8.370 nan 0.000 0.524 198 L N 1.125 122.292 121.223 -0.093 0.000 2.456 198 L HA 0.047 4.387 4.340 -0.001 0.000 0.272 198 L C 1.647 178.557 176.870 0.067 0.000 1.189 198 L CA -0.008 54.827 54.840 -0.008 0.000 0.846 198 L CB 0.765 42.820 42.059 -0.008 0.000 1.111 198 L HN -0.139 nan 8.230 nan 0.000 0.475 199 E N 1.854 122.104 120.200 0.084 0.000 2.204 199 E HA -0.161 4.189 4.350 -0.001 0.000 0.194 199 E C 1.519 178.194 176.600 0.125 0.000 0.989 199 E CA 1.218 57.683 56.400 0.108 0.000 0.824 199 E CB 0.063 29.832 29.700 0.114 0.000 0.756 199 E HN 0.622 nan 8.360 nan 0.000 0.477 200 M N -0.142 119.527 119.600 0.114 0.000 2.428 200 M HA 0.055 4.535 4.480 -0.001 0.000 0.239 200 M C 0.080 176.410 176.300 0.050 0.000 1.121 200 M CA -0.168 55.195 55.300 0.104 0.000 1.019 200 M CB 0.377 33.007 32.600 0.051 0.000 1.485 200 M HN 0.060 nan 8.290 nan 0.000 0.484 201 Y N 1.227 121.484 120.300 -0.073 0.000 2.526 201 Y HA 0.288 4.837 4.550 -0.001 0.000 0.330 201 Y C 1.200 176.957 175.900 -0.237 0.000 1.156 201 Y CA 1.027 59.032 58.100 -0.157 0.000 1.419 201 Y CB 0.450 38.843 38.460 -0.112 0.000 1.250 201 Y HN 0.468 nan 8.280 nan 0.000 0.540 202 G N 3.856 112.012 108.800 -1.074 0.000 2.168 202 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.257 202 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.257 202 G C -0.557 174.081 174.900 -0.437 0.000 0.997 202 G CA 0.321 44.760 45.100 -1.101 0.000 0.708 202 G HN 1.240 nan 8.290 nan 0.000 0.520 203 V N -0.187 119.512 119.914 -0.358 0.000 2.417 203 V HA 0.720 4.839 4.120 -0.001 0.000 0.291 203 V C -0.173 175.672 176.094 -0.416 0.000 1.024 203 V CA -1.159 60.934 62.300 -0.344 0.000 0.861 203 V CB 1.162 32.727 31.823 -0.430 0.000 0.985 203 V HN 0.303 nan 8.190 nan 0.000 0.436 204 N N 6.038 124.551 118.700 -0.312 0.000 2.419 204 N HA 0.472 5.211 4.740 -0.001 0.000 0.264 204 N C -1.448 173.690 175.510 -0.620 0.000 1.031 204 N CA -0.193 52.645 53.050 -0.353 0.000 0.951 204 N CB 0.820 39.245 38.487 -0.103 0.000 1.101 204 N HN 0.700 nan 8.380 nan 0.000 0.488 205 Y N 1.592 121.519 120.300 -0.620 0.000 2.323 205 Y HA 0.505 5.054 4.550 -0.001 0.000 0.331 205 Y C -0.439 175.113 175.900 -0.581 0.000 1.092 205 Y CA -0.382 57.436 58.100 -0.470 0.000 1.150 205 Y CB 0.793 38.909 38.460 -0.574 0.000 1.200 205 Y HN 0.389 nan 8.280 nan 0.000 0.472 206 F N 0.572 120.815 119.950 0.489 0.000 2.569 206 F HA 0.318 4.845 4.527 -0.001 0.000 0.312 206 F C -0.246 175.726 175.800 0.287 0.000 1.109 206 F CA -1.296 56.919 58.000 0.359 0.000 0.919 206 F CB 1.551 40.629 39.000 0.131 0.000 1.211 206 F HN 0.376 nan 8.300 nan 0.000 0.446 207 E N 2.990 123.322 120.200 0.221 0.000 2.366 207 E HA 0.347 4.697 4.350 -0.001 0.000 0.266 207 E C -0.938 175.655 176.600 -0.012 0.000 1.015 207 E CA 0.162 56.444 56.400 -0.195 0.000 0.906 207 E CB 1.099 30.658 29.700 -0.236 0.000 0.979 207 E HN 0.330 nan 8.360 nan 0.000 0.443 208 I N 2.792 123.327 120.570 -0.058 0.000 2.865 208 I HA 0.277 4.447 4.170 -0.001 0.000 0.302 208 I C -0.883 175.271 176.117 0.062 0.000 1.140 208 I CA -0.520 60.816 61.300 0.061 0.000 1.021 208 I CB 1.984 40.005 38.000 0.035 0.000 1.233 208 I HN 0.290 nan 8.210 nan 0.000 0.427 209 K N 3.198 123.695 120.400 0.161 0.000 2.426 209 K HA 0.480 4.799 4.320 -0.001 0.000 0.251 209 K C -1.169 175.580 176.600 0.248 0.000 0.941 209 K CA -1.005 55.367 56.287 0.141 0.000 0.808 209 K CB 1.818 34.367 32.500 0.081 0.000 1.265 209 K HN 0.660 nan 8.250 nan 0.000 0.432 210 N N 0.662 119.468 118.700 0.176 0.000 2.413 210 N HA 0.131 4.870 4.740 -0.001 0.000 0.266 210 N C 0.890 176.469 175.510 0.116 0.000 1.238 210 N CA -0.184 52.996 53.050 0.217 0.000 0.972 210 N CB 0.325 38.910 38.487 0.164 0.000 1.210 210 N HN 0.515 nan 8.380 nan 0.000 0.547 211 K N 0.561 121.042 120.400 0.134 0.000 2.074 211 K HA -0.244 4.076 4.320 -0.001 0.000 0.209 211 K C 1.931 178.476 176.600 -0.091 0.000 1.048 211 K CA 2.268 58.517 56.287 -0.063 0.000 0.926 211 K CB -1.124 31.412 32.500 0.060 0.000 0.713 211 K HN 0.792 nan 8.250 nan 0.000 0.444 212 K N -1.631 118.760 120.400 -0.015 0.000 2.147 212 K HA -0.071 4.249 4.320 -0.001 0.000 0.205 212 K C 1.312 177.888 176.600 -0.040 0.000 1.049 212 K CA 1.468 57.743 56.287 -0.020 0.000 0.936 212 K CB -0.193 32.313 32.500 0.011 0.000 0.722 212 K HN 0.668 nan 8.250 nan 0.000 0.446 213 G N -0.167 108.610 108.800 -0.039 0.000 2.175 213 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.182 213 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.182 213 G C -0.104 174.776 174.900 -0.034 0.000 1.003 213 G CA 0.087 45.157 45.100 -0.050 0.000 0.666 213 G HN 0.305 nan 8.290 nan 0.000 0.506 214 T N 2.023 116.572 114.554 -0.009 0.000 2.888 214 T HA 0.370 4.720 4.350 -0.001 0.000 0.301 214 T C 0.368 175.057 174.700 -0.019 0.000 1.001 214 T CA 0.292 62.386 62.100 -0.010 0.000 1.147 214 T CB 1.105 69.986 68.868 0.023 0.000 0.931 214 T HN 0.382 nan 8.240 nan 0.000 0.541 215 E N 3.025 123.179 120.200 -0.076 0.000 2.257 215 E HA 0.411 4.761 4.350 -0.001 0.000 0.278 215 E C -0.371 176.204 176.600 -0.040 0.000 1.049 215 E CA -0.157 56.168 56.400 -0.125 0.000 0.876 215 E CB 0.553 30.061 29.700 -0.320 0.000 1.035 215 E HN 0.443 nan 8.360 nan 0.000 0.419 216 L N 1.767 122.966 121.223 -0.039 0.000 2.322 216 L HA 0.565 4.905 4.340 -0.001 0.000 0.252 216 L C -1.048 175.758 176.870 -0.106 0.000 1.055 216 L CA -1.113 53.744 54.840 0.029 0.000 0.849 216 L CB 1.282 43.410 42.059 0.116 0.000 1.446 216 L HN 0.477 nan 8.230 nan 0.000 0.416 217 W N 1.097 122.521 121.300 0.207 0.000 2.520 217 W HA 0.630 5.290 4.660 -0.001 0.000 0.323 217 W C -0.533 176.126 176.519 0.233 0.000 1.062 217 W CA -0.343 57.130 57.345 0.213 0.000 1.215 217 W CB 1.279 30.861 29.460 0.204 0.000 1.340 217 W HN 0.117 nan 8.180 nan 0.000 0.516 218 L N 3.118 124.571 121.223 0.385 0.000 2.312 218 L HA 0.720 5.059 4.340 -0.001 0.000 0.281 218 L C 0.329 177.372 176.870 0.288 0.000 1.070 218 L CA -0.225 54.730 54.840 0.190 0.000 0.805 218 L CB 0.740 42.760 42.059 -0.065 0.000 1.174 218 L HN 0.635 nan 8.230 nan 0.000 0.434 219 G N 4.222 113.153 108.800 0.218 0.000 2.417 219 G HA2 0.534 4.494 3.960 -0.001 0.000 0.320 219 G HA3 0.534 4.494 3.960 -0.001 0.000 0.320 219 G C -1.214 173.695 174.900 0.015 0.000 1.204 219 G CA -0.284 44.826 45.100 0.016 0.000 0.923 219 G HN 0.403 nan 8.290 nan 0.000 0.466 220 V N 3.318 123.261 119.914 0.048 0.000 2.384 220 V HA 0.547 4.667 4.120 -0.001 0.000 0.287 220 V C -0.479 175.700 176.094 0.142 0.000 1.020 220 V CA -0.569 61.823 62.300 0.153 0.000 0.850 220 V CB 1.037 33.054 31.823 0.324 0.000 0.987 220 V HN 1.014 nan 8.190 nan 0.000 0.436 221 D N 3.837 124.345 120.400 0.181 0.000 2.798 221 D HA 0.616 5.255 4.640 -0.001 0.000 0.308 221 D C 0.874 177.435 176.300 0.434 0.000 1.187 221 D CA -0.049 54.086 54.000 0.225 0.000 1.033 221 D CB 1.514 42.370 40.800 0.093 0.000 1.445 221 D HN 0.399 nan 8.370 nan 0.000 0.550 222 A N -0.815 122.255 122.820 0.416 0.000 2.067 222 A HA 0.015 4.335 4.320 -0.001 0.000 0.219 222 A C 1.667 179.631 177.584 0.633 0.000 1.158 222 A CA 1.028 53.379 52.037 0.524 0.000 0.661 222 A CB -0.629 18.630 19.000 0.432 0.000 0.801 222 A HN 0.390 nan 8.150 nan 0.000 0.452 223 L N -2.658 118.809 121.223 0.406 0.000 2.463 223 L HA 0.398 4.737 4.340 -0.001 0.000 0.219 223 L C 1.247 177.980 176.870 -0.229 0.000 1.088 223 L CA 1.280 56.294 54.840 0.290 0.000 0.849 223 L CB 0.017 42.177 42.059 0.168 0.000 1.012 223 L HN 0.545 nan 8.230 nan 0.000 0.468 224 G N -1.725 106.710 108.800 -0.608 0.000 2.398 224 G HA2 0.174 4.134 3.960 -0.001 0.000 0.251 224 G HA3 0.174 4.134 3.960 -0.001 0.000 0.251 224 G C -1.649 172.708 174.900 -0.904 0.000 1.277 224 G CA -0.805 43.382 45.100 -1.521 0.000 0.927 224 G HN -0.110 nan 8.290 nan 0.000 0.477 225 L N 1.090 121.869 121.223 -0.740 0.000 2.331 225 L HA 0.624 4.964 4.340 -0.001 0.000 0.275 225 L C -0.454 176.311 176.870 -0.176 0.000 1.022 225 L CA -1.048 53.582 54.840 -0.349 0.000 0.812 225 L CB 1.809 43.693 42.059 -0.292 0.000 1.257 225 L HN 0.452 nan 8.230 nan 0.000 0.435 226 N N 2.102 120.723 118.700 -0.133 0.000 2.242 226 N HA 0.581 5.320 4.740 -0.001 0.000 0.292 226 N C -1.344 174.055 175.510 -0.185 0.000 1.125 226 N CA -0.478 52.439 53.050 -0.222 0.000 0.783 226 N CB 3.041 41.301 38.487 -0.378 0.000 1.558 226 N HN 0.294 nan 8.380 nan 0.000 0.472 227 I N 2.051 122.473 120.570 -0.248 0.000 2.378 227 I HA 0.368 4.538 4.170 -0.001 0.000 0.291 227 I C -0.917 175.081 176.117 -0.198 0.000 0.992 227 I CA -0.344 60.907 61.300 -0.082 0.000 1.154 227 I CB 0.742 38.767 38.000 0.041 0.000 1.315 227 I HN 0.350 nan 8.210 nan 0.000 0.448 228 Y N 2.943 123.338 120.300 0.158 0.000 2.468 228 Y HA 0.543 5.092 4.550 -0.001 0.000 0.342 228 Y C 0.336 176.363 175.900 0.212 0.000 1.021 228 Y CA -1.095 57.115 58.100 0.183 0.000 1.079 228 Y CB 1.258 39.868 38.460 0.250 0.000 1.226 228 Y HN 0.426 nan 8.280 nan 0.000 0.460 229 E N 1.106 121.498 120.200 0.319 0.000 2.398 229 E HA -0.048 4.302 4.350 -0.001 0.000 0.263 229 E C 1.036 177.857 176.600 0.367 0.000 1.046 229 E CA 0.398 56.957 56.400 0.265 0.000 0.908 229 E CB 0.312 30.116 29.700 0.175 0.000 0.963 229 E HN 0.684 nan 8.360 nan 0.000 0.431 230 H N 3.068 122.276 119.070 0.230 0.000 2.489 230 H HA -0.126 4.430 4.556 -0.001 0.000 0.293 230 H C 0.320 175.859 175.328 0.351 0.000 1.066 230 H CA 1.783 57.997 56.048 0.277 0.000 1.305 230 H CB 0.514 30.302 29.762 0.043 0.000 1.386 230 H HN 0.594 nan 8.280 nan 0.000 0.551 231 D N -0.820 119.719 120.400 0.231 0.000 2.402 231 D HA 0.015 4.654 4.640 -0.001 0.000 0.216 231 D C -0.438 175.870 176.300 0.014 0.000 1.128 231 D CA -0.159 53.905 54.000 0.106 0.000 0.833 231 D CB -0.013 40.857 40.800 0.117 0.000 0.971 231 D HN 0.122 nan 8.370 nan 0.000 0.503 232 D N 0.544 120.964 120.400 0.032 0.000 2.328 232 D HA 0.167 4.806 4.640 -0.001 0.000 0.243 232 D C 0.226 176.509 176.300 -0.028 0.000 1.324 232 D CA -0.370 53.621 54.000 -0.015 0.000 0.966 232 D CB 1.118 41.947 40.800 0.048 0.000 1.324 232 D HN -0.199 nan 8.370 nan 0.000 0.549 233 K N 1.914 122.136 120.400 -0.297 0.000 2.487 233 K HA 0.186 4.506 4.320 -0.001 0.000 0.192 233 K C 1.401 177.814 176.600 -0.312 0.000 1.027 233 K CA 0.360 56.293 56.287 -0.590 0.000 1.054 233 K CB 0.668 32.497 32.500 -1.119 0.000 0.824 233 K HN 0.425 nan 8.250 nan 0.000 0.510 234 L N -0.220 120.966 121.223 -0.062 0.000 2.408 234 L HA 0.047 4.387 4.340 -0.001 0.000 0.215 234 L C 0.316 177.310 176.870 0.206 0.000 1.081 234 L CA 0.534 55.408 54.840 0.057 0.000 0.840 234 L CB 0.486 42.529 42.059 -0.026 0.000 1.002 234 L HN -0.084 nan 8.230 nan 0.000 0.468 235 T N 1.572 116.269 114.554 0.239 0.000 2.788 235 T HA 0.357 4.706 4.350 -0.001 0.000 0.296 235 T C -2.530 172.240 174.700 0.116 0.000 1.009 235 T CA -1.379 60.816 62.100 0.159 0.000 0.949 235 T CB 1.464 70.376 68.868 0.073 0.000 0.946 235 T HN -0.191 nan 8.240 nan 0.000 0.453 236 P HA 0.353 nan 4.420 nan 0.000 0.276 236 P C 0.391 177.540 177.300 -0.252 0.000 1.243 236 P CA -0.478 62.338 63.100 -0.473 0.000 0.768 236 P CB 0.989 32.413 31.700 -0.461 0.000 0.856 237 K N 2.335 122.599 120.400 -0.227 0.000 2.186 237 K HA 0.220 4.539 4.320 -0.001 0.000 0.202 237 K C 0.585 177.081 176.600 -0.173 0.000 1.052 237 K CA 0.973 57.180 56.287 -0.133 0.000 0.965 237 K CB 0.030 32.497 32.500 -0.055 0.000 0.746 237 K HN 0.448 nan 8.250 nan 0.000 0.457 238 I N -0.596 119.835 120.570 -0.232 0.000 2.582 238 I HA 0.426 4.596 4.170 -0.001 0.000 0.292 238 I C -0.339 175.543 176.117 -0.392 0.000 1.066 238 I CA -1.182 59.931 61.300 -0.312 0.000 1.053 238 I CB 2.503 40.345 38.000 -0.264 0.000 1.241 238 I HN -0.075 nan 8.210 nan 0.000 0.421 239 G N 4.323 112.803 108.800 -0.533 0.000 2.617 239 G HA2 0.743 4.702 3.960 -0.001 0.000 0.306 239 G HA3 0.743 4.702 3.960 -0.001 0.000 0.306 239 G C -1.505 172.969 174.900 -0.710 0.000 1.360 239 G CA -0.325 44.490 45.100 -0.475 0.000 0.983 239 G HN 0.348 nan 8.290 nan 0.000 0.496 240 F N 2.423 122.149 119.950 -0.372 0.000 2.434 240 F HA 0.356 4.883 4.527 -0.000 0.000 0.367 240 F C -2.148 173.372 175.800 -0.467 0.000 1.093 240 F CA -2.007 55.765 58.000 -0.380 0.000 1.085 240 F CB 2.517 41.284 39.000 -0.388 0.000 1.322 240 F HN 0.167 nan 8.300 nan 0.000 0.452 241 P HA -0.016 nan 4.420 nan 0.000 0.269 241 P C 0.455 177.536 177.300 -0.364 0.000 1.209 241 P CA -0.013 62.901 63.100 -0.311 0.000 0.776 241 P CB 0.671 32.284 31.700 -0.146 0.000 0.876 242 W N 1.178 122.159 121.300 -0.531 0.000 2.392 242 W HA -0.193 4.467 4.660 -0.001 0.000 0.279 242 W C 2.363 178.539 176.519 -0.571 0.000 1.225 242 W CA 1.200 58.066 57.345 -0.798 0.000 1.233 242 W CB -0.722 27.958 29.460 -1.300 0.000 1.122 242 W HN 0.365 nan 8.180 nan 0.000 0.561 243 S N -0.011 115.598 115.700 -0.152 0.000 2.419 243 S HA -0.190 4.279 4.470 -0.001 0.000 0.233 243 S C 1.286 175.937 174.600 0.084 0.000 1.016 243 S CA 1.340 59.607 58.200 0.112 0.000 0.974 243 S CB -0.425 62.905 63.200 0.218 0.000 0.786 243 S HN 0.415 nan 8.310 nan 0.000 0.492 244 E N 0.265 120.482 120.200 0.029 0.000 2.478 244 E HA 0.289 4.639 4.350 -0.001 0.000 0.194 244 E C -0.212 176.436 176.600 0.080 0.000 1.045 244 E CA 0.001 56.431 56.400 0.050 0.000 0.868 244 E CB 0.135 29.851 29.700 0.026 0.000 0.885 244 E HN 0.580 nan 8.360 nan 0.000 0.505 245 I N 0.755 121.369 120.570 0.072 0.000 2.359 245 I HA 0.193 4.362 4.170 -0.001 0.000 0.294 245 I C 1.239 177.481 176.117 0.209 0.000 0.987 245 I CA -0.186 61.184 61.300 0.117 0.000 1.225 245 I CB 1.614 39.684 38.000 0.117 0.000 1.366 245 I HN -0.121 nan 8.210 nan 0.000 0.466 246 R N 3.674 124.298 120.500 0.206 0.000 2.142 246 R HA 0.224 4.564 4.340 -0.001 0.000 0.204 246 R C 0.053 176.480 176.300 0.212 0.000 1.059 246 R CA 0.318 56.542 56.100 0.207 0.000 1.055 246 R CB 0.456 30.831 30.300 0.125 0.000 0.976 246 R HN 0.744 nan 8.270 nan 0.000 0.483 247 N N -0.376 118.436 118.700 0.187 0.000 2.367 247 N HA 0.275 5.015 4.740 -0.001 0.000 0.278 247 N C -1.830 173.778 175.510 0.164 0.000 1.117 247 N CA -0.647 52.493 53.050 0.150 0.000 0.867 247 N CB 1.545 40.081 38.487 0.082 0.000 1.649 247 N HN -0.067 nan 8.380 nan 0.000 0.479 248 I N 1.996 122.670 120.570 0.174 0.000 2.466 248 I HA 0.538 4.707 4.170 -0.001 0.000 0.289 248 I C -0.479 175.727 176.117 0.149 0.000 1.026 248 I CA -0.605 60.818 61.300 0.205 0.000 1.078 248 I CB 1.068 39.252 38.000 0.307 0.000 1.249 248 I HN 0.723 nan 8.210 nan 0.000 0.429 249 S N 5.422 121.183 115.700 0.102 0.000 2.607 249 S HA 0.867 5.336 4.470 -0.001 0.000 0.273 249 S C -0.989 173.527 174.600 -0.141 0.000 1.148 249 S CA -0.762 57.428 58.200 -0.018 0.000 0.833 249 S CB 2.736 65.875 63.200 -0.101 0.000 1.130 249 S HN 0.528 nan 8.310 nan 0.000 0.470 250 F N -0.284 119.367 119.950 -0.498 0.000 2.601 250 F HA 0.741 5.268 4.527 -0.000 0.000 0.309 250 F C -1.086 174.434 175.800 -0.467 0.000 1.089 250 F CA -0.793 56.728 58.000 -0.797 0.000 0.940 250 F CB 1.630 39.570 39.000 -1.768 0.000 1.273 250 F HN 0.836 nan 8.300 nan 0.000 0.450 251 N N 3.133 121.613 118.700 -0.367 0.000 2.371 251 N HA 0.236 4.976 4.740 -0.001 0.000 0.291 251 N C -0.615 174.836 175.510 -0.097 0.000 1.053 251 N CA -0.230 52.644 53.050 -0.293 0.000 0.870 251 N CB 1.479 39.826 38.487 -0.233 0.000 1.503 251 N HN 1.001 nan 8.380 nan 0.000 0.485 252 D N 2.416 122.796 120.400 -0.034 0.000 4.207 252 D HA -0.273 4.367 4.640 -0.001 0.000 0.160 252 D C 0.017 176.379 176.300 0.102 0.000 0.724 252 D CA 2.071 56.098 54.000 0.045 0.000 1.104 252 D CB -0.356 40.455 40.800 0.017 0.000 0.509 252 D HN 0.732 nan 8.370 nan 0.000 0.475 253 K N 0.143 120.589 120.400 0.076 0.000 2.414 253 K HA 0.193 4.513 4.320 -0.001 0.000 0.204 253 K C -0.018 176.638 176.600 0.094 0.000 1.026 253 K CA -0.128 56.223 56.287 0.107 0.000 1.108 253 K CB 0.719 33.301 32.500 0.138 0.000 0.855 253 K HN 0.109 nan 8.250 nan 0.000 0.517 254 K N 1.045 121.412 120.400 -0.055 0.000 2.358 254 K HA 0.277 4.597 4.320 -0.001 0.000 0.260 254 K C -1.386 174.968 176.600 -0.411 0.000 0.956 254 K CA -0.526 55.595 56.287 -0.277 0.000 0.834 254 K CB 0.669 33.036 32.500 -0.222 0.000 1.102 254 K HN -0.197 nan 8.250 nan 0.000 0.431 255 F N 3.043 122.581 119.950 -0.687 0.000 2.404 255 F HA 0.347 4.874 4.527 -0.000 0.000 0.339 255 F C -0.156 175.203 175.800 -0.734 0.000 1.105 255 F CA -0.522 57.025 58.000 -0.756 0.000 1.087 255 F CB 1.798 39.919 39.000 -1.465 0.000 1.143 255 F HN 0.090 nan 8.300 nan 0.000 0.491 256 V N 5.564 125.325 119.914 -0.254 0.000 2.444 256 V HA 0.378 4.498 4.120 -0.001 0.000 0.294 256 V C -0.383 175.683 176.094 -0.046 0.000 1.022 256 V CA -0.759 61.428 62.300 -0.189 0.000 0.850 256 V CB 1.502 33.238 31.823 -0.144 0.000 0.992 256 V HN 0.374 nan 8.190 nan 0.000 0.426 257 I N 5.098 125.664 120.570 -0.007 0.000 2.321 257 I HA 0.484 4.653 4.170 -0.001 0.000 0.291 257 I C 0.147 176.318 176.117 0.090 0.000 0.998 257 I CA -0.878 60.476 61.300 0.090 0.000 1.227 257 I CB 1.389 39.463 38.000 0.123 0.000 1.368 257 I HN 0.459 nan 8.210 nan 0.000 0.466 258 K N 7.789 128.246 120.400 0.095 0.000 2.211 258 K HA 0.488 4.808 4.320 -0.001 0.000 0.275 258 K C -2.493 174.172 176.600 0.109 0.000 1.024 258 K CA -1.714 54.626 56.287 0.089 0.000 0.887 258 K CB 1.816 34.359 32.500 0.072 0.000 1.084 258 K HN 0.296 nan 8.250 nan 0.000 0.463 259 P HA 0.229 nan 4.420 nan 0.000 0.279 259 P C 0.839 178.195 177.300 0.093 0.000 1.252 259 P CA -0.581 62.584 63.100 0.108 0.000 0.811 259 P CB 0.954 32.717 31.700 0.106 0.000 1.035 260 I N 0.721 121.347 120.570 0.093 0.000 2.315 260 I HA -0.174 3.995 4.170 -0.001 0.000 0.248 260 I C 2.036 178.192 176.117 0.064 0.000 1.117 260 I CA 1.545 62.895 61.300 0.083 0.000 1.404 260 I CB -1.096 36.958 38.000 0.089 0.000 1.071 260 I HN 0.475 nan 8.210 nan 0.000 0.419 261 D N 1.284 121.720 120.400 0.060 0.000 2.126 261 D HA -0.272 4.367 4.640 -0.001 0.000 0.190 261 D C 1.570 177.896 176.300 0.044 0.000 1.001 261 D CA 1.913 55.942 54.000 0.048 0.000 0.841 261 D CB 0.228 41.055 40.800 0.046 0.000 0.949 261 D HN 0.309 nan 8.370 nan 0.000 0.446 262 K N -2.446 117.983 120.400 0.049 0.000 3.471 262 K HA -0.279 4.040 4.320 -0.001 0.000 0.289 262 K C 1.831 178.453 176.600 0.037 0.000 0.879 262 K CA 1.657 57.969 56.287 0.042 0.000 1.257 262 K CB -1.399 31.123 32.500 0.036 0.000 1.334 262 K HN 0.282 nan 8.250 nan 0.000 0.491 263 K N 1.044 121.465 120.400 0.035 0.000 2.155 263 K HA 0.346 4.665 4.320 -0.001 0.000 0.203 263 K C 0.959 177.582 176.600 0.039 0.000 1.052 263 K CA 1.299 57.605 56.287 0.032 0.000 0.948 263 K CB -0.295 32.221 32.500 0.027 0.000 0.728 263 K HN 0.483 nan 8.250 nan 0.000 0.448 264 A N 2.299 125.146 122.820 0.046 0.000 2.445 264 A HA 0.476 4.795 4.320 -0.001 0.000 0.242 264 A C -1.944 175.682 177.584 0.069 0.000 1.075 264 A CA -0.873 51.199 52.037 0.058 0.000 0.777 264 A CB -0.065 18.975 19.000 0.066 0.000 1.013 264 A HN 0.427 nan 8.150 nan 0.000 0.493 265 P HA 0.246 nan 4.420 nan 0.000 0.276 265 P C -0.842 176.527 177.300 0.115 0.000 1.261 265 P CA -0.493 62.660 63.100 0.088 0.000 0.800 265 P CB 0.458 32.214 31.700 0.093 0.000 1.066 266 D N -0.217 120.241 120.400 0.098 0.000 2.362 266 D HA 0.186 4.825 4.640 -0.001 0.000 0.242 266 D C -0.595 175.812 176.300 0.178 0.000 1.132 266 D CA 0.384 54.447 54.000 0.104 0.000 0.907 266 D CB -0.059 40.764 40.800 0.039 0.000 1.195 266 D HN 0.199 nan 8.370 nan 0.000 0.429 267 F N 2.172 122.121 119.950 -0.002 0.000 2.411 267 F HA 0.425 4.951 4.527 -0.001 0.000 0.352 267 F C -0.855 174.916 175.800 -0.050 0.000 1.123 267 F CA -0.909 57.082 58.000 -0.016 0.000 1.044 267 F CB 1.049 39.957 39.000 -0.153 0.000 1.135 267 F HN -0.005 nan 8.300 nan 0.000 0.461 268 V N 8.893 128.411 119.914 -0.661 0.000 2.540 268 V HA 0.765 4.885 4.120 -0.001 0.000 0.302 268 V C -1.515 174.108 176.094 -0.784 0.000 1.035 268 V CA -0.534 61.351 62.300 -0.692 0.000 0.873 268 V CB 1.405 32.967 31.823 -0.435 0.000 0.992 268 V HN 0.723 nan 8.190 nan 0.000 0.428 269 F N 4.693 124.179 119.950 -0.773 0.000 2.650 269 F HA 0.868 5.395 4.527 -0.001 0.000 0.320 269 F C -1.911 173.594 175.800 -0.491 0.000 1.091 269 F CA -1.402 56.289 58.000 -0.516 0.000 0.962 269 F CB 1.459 40.245 39.000 -0.358 0.000 1.363 269 F HN 0.430 nan 8.300 nan 0.000 0.482 270 Y N 0.728 121.149 120.300 0.201 0.000 2.446 270 Y HA 0.807 5.356 4.550 -0.001 0.000 0.345 270 Y C -0.246 175.785 175.900 0.219 0.000 0.984 270 Y CA -1.238 56.944 58.100 0.136 0.000 1.058 270 Y CB 2.152 40.648 38.460 0.060 0.000 1.220 270 Y HN 0.994 nan 8.280 nan 0.000 0.455 271 A N 3.425 126.444 122.820 0.332 0.000 2.455 271 A HA 0.664 4.984 4.320 -0.001 0.000 0.300 271 A C -2.524 175.158 177.584 0.163 0.000 1.040 271 A CA -1.643 50.538 52.037 0.241 0.000 0.697 271 A CB 1.735 20.884 19.000 0.249 0.000 1.265 271 A HN 0.465 nan 8.150 nan 0.000 0.407 272 P HA 0.065 nan 4.420 nan 0.000 0.217 272 P C 0.270 177.601 177.300 0.051 0.000 1.153 272 P CA 0.738 63.883 63.100 0.075 0.000 0.843 272 P CB 0.207 31.939 31.700 0.053 0.000 0.794 273 R N -0.052 120.471 120.500 0.039 0.000 2.265 273 R HA 0.253 4.593 4.340 -0.001 0.000 0.319 273 R C 1.196 177.487 176.300 -0.015 0.000 1.006 273 R CA -0.484 55.620 56.100 0.008 0.000 0.880 273 R CB 0.453 30.748 30.300 -0.008 0.000 1.077 273 R HN -0.050 nan 8.270 nan 0.000 0.454 274 L N 3.606 124.827 121.223 -0.002 0.000 2.017 274 L HA -0.123 4.217 4.340 -0.001 0.000 0.208 274 L C 2.202 179.068 176.870 -0.006 0.000 1.073 274 L CA 1.855 56.706 54.840 0.019 0.000 0.745 274 L CB -0.341 41.763 42.059 0.074 0.000 0.894 274 L HN 0.681 nan 8.230 nan 0.000 0.432 275 R N -0.219 120.266 120.500 -0.024 0.000 2.119 275 R HA -0.218 4.122 4.340 -0.001 0.000 0.246 275 R C 2.245 178.534 176.300 -0.018 0.000 1.146 275 R CA 2.537 58.614 56.100 -0.039 0.000 0.962 275 R CB -0.493 29.720 30.300 -0.145 0.000 0.863 275 R HN 0.572 nan 8.270 nan 0.000 0.442 276 I N 0.780 121.334 120.570 -0.026 0.000 2.406 276 I HA -0.204 3.965 4.170 -0.001 0.000 0.249 276 I C 1.643 177.700 176.117 -0.100 0.000 1.122 276 I CA 0.715 62.025 61.300 0.015 0.000 1.431 276 I CB -0.394 37.657 38.000 0.085 0.000 1.087 276 I HN 0.209 nan 8.210 nan 0.000 0.424 277 N N 1.459 120.052 118.700 -0.178 0.000 2.149 277 N HA -0.165 4.575 4.740 -0.001 0.000 0.188 277 N C 1.688 176.944 175.510 -0.422 0.000 1.019 277 N CA 1.199 54.011 53.050 -0.396 0.000 0.857 277 N CB -0.227 37.751 38.487 -0.847 0.000 0.997 277 N HN 0.386 nan 8.380 nan 0.000 0.426 278 K N 0.597 120.907 120.400 -0.150 0.000 2.057 278 K HA -0.085 4.234 4.320 -0.001 0.000 0.207 278 K C 2.130 178.792 176.600 0.104 0.000 1.049 278 K CA 0.807 57.161 56.287 0.111 0.000 0.931 278 K CB -0.056 32.549 32.500 0.176 0.000 0.714 278 K HN 0.122 nan 8.250 nan 0.000 0.440 279 R N 1.391 121.932 120.500 0.068 0.000 2.081 279 R HA -0.096 4.243 4.340 -0.001 0.000 0.235 279 R C 2.216 178.521 176.300 0.009 0.000 1.131 279 R CA 1.210 57.377 56.100 0.113 0.000 0.960 279 R CB -0.245 30.192 30.300 0.228 0.000 0.856 279 R HN 0.110 nan 8.270 nan 0.000 0.436 280 I N 0.691 121.110 120.570 -0.252 0.000 2.118 280 I HA -0.349 3.820 4.170 -0.001 0.000 0.241 280 I C 2.467 178.590 176.117 0.009 0.000 1.070 280 I CA 1.296 62.353 61.300 -0.405 0.000 1.327 280 I CB -0.389 37.180 38.000 -0.719 0.000 1.034 280 I HN 0.316 nan 8.210 nan 0.000 0.405 281 L N 0.616 121.943 121.223 0.174 0.000 2.012 281 L HA -0.250 4.089 4.340 -0.001 0.000 0.210 281 L C 2.821 179.821 176.870 0.218 0.000 1.073 281 L CA 1.945 56.971 54.840 0.311 0.000 0.748 281 L CB -0.497 41.821 42.059 0.432 0.000 0.891 281 L HN 0.288 nan 8.230 nan 0.000 0.431 282 A N -0.150 122.777 122.820 0.178 0.000 1.902 282 A HA -0.218 4.102 4.320 -0.001 0.000 0.217 282 A C 2.153 179.867 177.584 0.217 0.000 1.181 282 A CA 1.512 53.645 52.037 0.160 0.000 0.623 282 A CB -0.703 18.371 19.000 0.125 0.000 0.818 282 A HN 0.468 nan 8.150 nan 0.000 0.443 283 L N -0.933 120.414 121.223 0.208 0.000 2.083 283 L HA -0.241 4.099 4.340 -0.001 0.000 0.209 283 L C 2.730 179.827 176.870 0.380 0.000 1.083 283 L CA 1.208 56.233 54.840 0.309 0.000 0.752 283 L CB -0.616 41.586 42.059 0.237 0.000 0.899 283 L HN 0.503 nan 8.230 nan 0.000 0.433 284 C N -0.440 119.041 119.300 0.302 0.000 2.432 284 C HA -0.173 4.286 4.460 -0.001 0.000 0.277 284 C C 2.887 177.863 174.990 -0.024 0.000 1.249 284 C CA 0.830 60.035 59.018 0.313 0.000 1.725 284 C CB -0.615 27.369 27.740 0.407 0.000 2.028 284 C HN 0.483 nan 8.230 nan 0.000 0.477 285 M N 0.804 120.428 119.600 0.040 0.000 2.132 285 M HA -0.019 4.461 4.480 -0.001 0.000 0.263 285 M C 2.441 178.639 176.300 -0.170 0.000 1.065 285 M CA 2.041 57.303 55.300 -0.063 0.000 1.122 285 M CB -1.019 31.578 32.600 -0.004 0.000 1.365 285 M HN 0.584 nan 8.290 nan 0.000 0.411 286 G N 0.756 109.490 108.800 -0.111 0.000 2.433 286 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.216 286 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.216 286 G C 1.218 175.795 174.900 -0.537 0.000 1.186 286 G CA 1.411 46.248 45.100 -0.439 0.000 0.779 286 G HN 0.464 nan 8.290 nan 0.000 0.543 287 N N -0.816 117.774 118.700 -0.183 0.000 2.120 287 N HA -0.101 4.639 4.740 -0.001 0.000 0.188 287 N C 1.918 177.120 175.510 -0.513 0.000 1.024 287 N CA 1.092 54.081 53.050 -0.101 0.000 0.852 287 N CB -0.329 38.366 38.487 0.346 0.000 1.003 287 N HN 0.596 nan 8.380 nan 0.000 0.424 288 H N 0.332 118.710 119.070 -1.152 0.000 2.319 288 H HA -0.174 4.382 4.556 -0.001 0.000 0.299 288 H C 2.161 177.198 175.328 -0.485 0.000 1.092 288 H CA 1.631 56.946 56.048 -1.222 0.000 1.302 288 H CB 0.157 29.270 29.762 -1.083 0.000 1.373 288 H HN 0.279 nan 8.280 nan 0.000 0.497 289 E N 0.552 120.561 120.200 -0.318 0.000 2.058 289 E HA -0.187 4.162 4.350 -0.001 0.000 0.194 289 E C 2.306 178.783 176.600 -0.206 0.000 0.997 289 E CA 1.487 57.718 56.400 -0.281 0.000 0.801 289 E CB -0.165 29.359 29.700 -0.294 0.000 0.746 289 E HN 0.534 nan 8.360 nan 0.000 0.450 290 L N -0.113 120.977 121.223 -0.222 0.000 2.141 290 L HA -0.151 4.189 4.340 -0.001 0.000 0.209 290 L C 2.450 179.305 176.870 -0.025 0.000 1.094 290 L CA 1.211 55.955 54.840 -0.161 0.000 0.763 290 L CB -0.486 41.488 42.059 -0.141 0.000 0.908 290 L HN 0.310 nan 8.230 nan 0.000 0.437 291 Y N 0.019 120.269 120.300 -0.084 0.000 2.181 291 Y HA -0.275 4.275 4.550 -0.001 0.000 0.288 291 Y C 2.613 178.526 175.900 0.022 0.000 1.146 291 Y CA 1.463 59.580 58.100 0.028 0.000 1.164 291 Y CB 0.132 38.644 38.460 0.086 0.000 0.982 291 Y HN 0.048 nan 8.280 nan 0.000 0.515 292 M N -0.136 119.579 119.600 0.193 0.000 2.156 292 M HA -0.126 4.353 4.480 -0.001 0.000 0.264 292 M C 2.261 178.532 176.300 -0.048 0.000 1.067 292 M CA 1.455 56.810 55.300 0.091 0.000 1.131 292 M CB -1.196 31.427 32.600 0.039 0.000 1.368 292 M HN 0.249 nan 8.290 nan 0.000 0.416 293 R N 0.229 120.665 120.500 -0.106 0.000 2.152 293 R HA -0.094 4.246 4.340 -0.001 0.000 0.232 293 R C 2.179 178.388 176.300 -0.152 0.000 1.117 293 R CA 1.029 57.034 56.100 -0.158 0.000 0.981 293 R CB -0.074 30.082 30.300 -0.240 0.000 0.870 293 R HN 0.269 nan 8.270 nan 0.000 0.451 294 R N 0.012 120.428 120.500 -0.139 0.000 2.237 294 R HA -0.005 4.335 4.340 -0.001 0.000 0.219 294 R C 0.017 176.243 176.300 -0.123 0.000 1.080 294 R CA 0.724 56.748 56.100 -0.127 0.000 0.995 294 R CB 0.202 30.425 30.300 -0.128 0.000 0.875 294 R HN -0.027 nan 8.270 nan 0.000 0.462 295 R N 0.422 120.847 120.500 -0.124 0.000 2.295 295 R HA 0.283 4.622 4.340 -0.001 0.000 0.324 295 R C -0.907 175.354 176.300 -0.064 0.000 0.968 295 R CA 0.160 56.202 56.100 -0.096 0.000 0.837 295 R CB 1.842 32.081 30.300 -0.101 0.000 1.133 295 R HN 0.067 nan 8.270 nan 0.000 0.450 296 K N 0.639 121.008 120.400 -0.051 0.000 7.076 296 K HA 0.074 4.394 4.320 -0.001 0.000 0.747 296 K C -1.552 175.018 176.600 -0.050 0.000 2.505 296 K CA 0.216 56.478 56.287 -0.041 0.000 1.814 296 K CB -2.730 29.751 32.500 -0.031 0.000 2.142 296 K HN 1.162 nan 8.250 nan 0.000 0.274 297 P HA 0.466 nan 4.420 nan 0.000 0.090 297 P C -0.089 177.175 177.300 -0.061 0.000 0.976 297 P CA 2.127 65.200 63.100 -0.046 0.000 0.983 297 P CB -1.899 29.774 31.700 -0.045 0.000 1.656 298 D N 2.178 122.548 120.400 -0.050 0.000 2.351 298 D HA 0.733 5.372 4.640 -0.001 0.000 0.251 298 D C 0.977 177.240 176.300 -0.061 0.000 1.137 298 D CA 1.102 55.068 54.000 -0.058 0.000 0.879 298 D CB 0.697 41.480 40.800 -0.029 0.000 1.181 298 D HN 1.227 nan 8.370 nan 0.000 0.448 299 T N 0.000 114.498 114.554 -0.094 0.000 3.816 299 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 299 T CA 0.000 62.046 62.100 -0.091 0.000 1.349 299 T CB 0.000 68.776 68.868 -0.153 0.000 0.612 299 T HN 0.000 nan 8.240 nan 0.000 0.658