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 1m6d_1_A DATA FIRST_RESID 1 DATA SEQUENCE APPEWDWRSK GAVTKVKDQG McGSCWAFSV TGNVEGQWFL NQGTLLSLSE DATA SEQUENCE QELLDcDKMD KAcMGGLPSN AYSAIKXGGL ETEDDYSYGX HMQScQFSAE DATA SEQUENCE KAKXVYIQDS VELSQNEQKL AAWLAKRGPI SVAINAXXFG MQFYRHGISX DATA SEQUENCE XLcSPLIDHA VLLVGYDVPF WAIKNSWGTD WGEKGYYYLH RGSXXXXGAc DATA SEQUENCE GVNTMASSAV VD 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.603 177.584 0.032 0.000 1.274 1 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 2 P HA 0.347 nan 4.420 nan 0.000 0.267 2 P C -1.948 175.467 177.300 0.192 0.000 1.200 2 P CA -0.772 62.398 63.100 0.117 0.000 0.772 2 P CB 0.277 32.074 31.700 0.163 0.000 0.855 3 P HA -0.129 nan 4.420 nan 0.000 0.218 3 P C -0.095 177.297 177.300 0.154 0.000 1.148 3 P CA 1.375 64.537 63.100 0.102 0.000 0.822 3 P CB 0.174 31.895 31.700 0.035 0.000 0.784 4 E N -3.203 117.024 120.200 0.044 0.000 2.413 4 E HA 0.417 4.785 4.350 0.029 0.000 0.277 4 E C -1.579 174.829 176.600 -0.320 0.000 0.958 4 E CA -1.058 55.198 56.400 -0.239 0.000 0.779 4 E CB 1.523 31.119 29.700 -0.172 0.000 1.278 4 E HN -0.067 nan 8.360 nan 0.000 0.456 5 W N 1.877 122.621 121.300 -0.927 0.000 3.645 5 W HA 0.305 4.982 4.660 0.028 0.000 0.285 5 W C -2.372 173.801 176.519 -0.575 0.000 1.266 5 W CA -0.346 56.570 57.345 -0.715 0.000 1.212 5 W CB 1.907 30.929 29.460 -0.731 0.000 1.306 5 W HN 0.774 nan 8.180 nan 0.000 0.552 6 D N 3.224 123.178 120.400 -0.743 0.000 2.890 6 D HA 0.152 4.810 4.640 0.029 0.000 0.233 6 D C -0.154 175.854 176.300 -0.487 0.000 1.306 6 D CA -0.288 53.487 54.000 -0.375 0.000 0.929 6 D CB 1.143 41.825 40.800 -0.197 0.000 1.512 6 D HN 0.472 nan 8.370 nan 0.000 0.568 7 W N 2.521 123.814 121.300 -0.012 0.000 2.699 7 W HA 0.070 4.746 4.660 0.028 0.000 0.249 7 W C 2.321 178.816 176.519 -0.040 0.000 1.280 7 W CA -0.144 57.217 57.345 0.027 0.000 1.345 7 W CB 0.284 29.854 29.460 0.183 0.000 1.128 7 W HN 0.309 nan 8.180 nan 0.000 0.642 8 R N 0.136 120.705 120.500 0.114 0.000 2.081 8 R HA -0.156 4.201 4.340 0.029 0.000 0.235 8 R C 2.310 178.598 176.300 -0.021 0.000 1.131 8 R CA 1.856 57.979 56.100 0.038 0.000 0.960 8 R CB -0.765 29.511 30.300 -0.041 0.000 0.856 8 R HN 0.128 nan 8.270 nan 0.000 0.436 9 S N 0.174 115.823 115.700 -0.085 0.000 2.603 9 S HA 0.035 4.523 4.470 0.029 0.000 0.220 9 S C 1.130 175.682 174.600 -0.080 0.000 0.967 9 S CA 0.432 58.571 58.200 -0.101 0.000 0.920 9 S CB 0.203 63.308 63.200 -0.158 0.000 0.773 9 S HN 0.217 nan 8.310 nan 0.000 0.529 10 K N 0.438 120.824 120.400 -0.024 0.000 2.373 10 K HA 0.367 4.704 4.320 0.029 0.000 0.202 10 K C 1.035 177.736 176.600 0.168 0.000 1.025 10 K CA 0.259 56.606 56.287 0.099 0.000 1.115 10 K CB 0.454 33.038 32.500 0.141 0.000 0.858 10 K HN 0.402 nan 8.250 nan 0.000 0.525 11 G N 1.305 110.084 108.800 -0.035 0.000 2.148 11 G HA2 -0.336 3.642 3.960 0.029 0.000 0.254 11 G HA3 -0.336 3.642 3.960 0.029 0.000 0.254 11 G C 0.658 174.970 174.900 -0.980 0.000 0.981 11 G CA 0.338 45.206 45.100 -0.386 0.000 0.670 11 G HN 0.401 nan 8.290 nan 0.000 0.528 12 A N -0.875 121.704 122.820 -0.402 0.000 2.345 12 A HA 0.686 5.024 4.320 0.029 0.000 0.225 12 A C 0.677 178.193 177.584 -0.113 0.000 1.243 12 A CA 0.984 52.831 52.037 -0.318 0.000 0.875 12 A CB 0.574 19.578 19.000 0.006 0.000 0.929 12 A HN 1.061 nan 8.150 nan 0.000 0.502 13 V N 1.182 121.058 119.914 -0.063 0.000 2.531 13 V HA 0.393 4.531 4.120 0.029 0.000 0.301 13 V C 0.512 176.615 176.094 0.015 0.000 1.034 13 V CA -0.336 61.985 62.300 0.035 0.000 0.865 13 V CB 1.431 33.346 31.823 0.153 0.000 0.995 13 V HN 0.473 nan 8.190 nan 0.000 0.424 14 T N 1.495 116.064 114.554 0.026 0.000 2.732 14 T HA 0.391 4.758 4.350 0.029 0.000 0.287 14 T C 0.206 174.942 174.700 0.060 0.000 0.993 14 T CA -0.712 61.403 62.100 0.025 0.000 0.966 14 T CB 0.629 69.509 68.868 0.020 0.000 1.047 14 T HN 0.831 nan 8.240 nan 0.000 0.527 15 K N -0.035 120.397 120.400 0.053 0.000 2.286 15 K HA 0.319 4.656 4.320 0.029 0.000 0.256 15 K C -0.508 176.125 176.600 0.055 0.000 0.999 15 K CA -0.926 55.403 56.287 0.071 0.000 0.908 15 K CB 0.084 32.617 32.500 0.055 0.000 0.981 15 K HN 0.331 nan 8.250 nan 0.000 0.500 16 V N 2.511 122.459 119.914 0.058 0.000 2.521 16 V HA 0.036 4.174 4.120 0.029 0.000 0.286 16 V C 0.306 176.378 176.094 -0.036 0.000 1.034 16 V CA -0.007 62.276 62.300 -0.027 0.000 1.045 16 V CB 0.362 32.173 31.823 -0.020 0.000 0.974 16 V HN 0.702 nan 8.190 nan 0.000 0.480 17 K N 3.035 123.377 120.400 -0.096 0.000 2.210 17 K HA 0.524 4.861 4.320 0.029 0.000 0.236 17 K C -0.780 175.653 176.600 -0.277 0.000 1.016 17 K CA -0.893 55.321 56.287 -0.123 0.000 0.913 17 K CB 0.998 33.495 32.500 -0.005 0.000 1.141 17 K HN 0.572 nan 8.250 nan 0.000 0.462 18 D N 0.864 121.085 120.400 -0.298 0.000 2.620 18 D HA 0.105 4.763 4.640 0.029 0.000 0.252 18 D C 0.114 176.183 176.300 -0.384 0.000 1.207 18 D CA -0.138 53.695 54.000 -0.279 0.000 0.884 18 D CB 1.611 42.366 40.800 -0.075 0.000 1.262 18 D HN 0.425 nan 8.370 nan 0.000 0.552 19 Q N 1.969 121.460 119.800 -0.515 0.000 2.170 19 Q HA 0.082 4.440 4.340 0.029 0.000 0.203 19 Q C 1.150 177.220 176.000 0.117 0.000 0.976 19 Q CA 1.104 56.728 55.803 -0.298 0.000 0.858 19 Q CB -0.020 28.603 28.738 -0.191 0.000 0.907 19 Q HN 0.809 nan 8.270 nan 0.000 0.433 20 G N 0.782 109.592 108.800 0.017 0.000 2.642 20 G HA2 -0.310 3.668 3.960 0.029 0.000 0.231 20 G HA3 -0.310 3.668 3.960 0.029 0.000 0.231 20 G C -0.427 174.465 174.900 -0.014 0.000 1.338 20 G CA -0.120 45.007 45.100 0.044 0.000 0.883 20 G HN 0.224 nan 8.290 nan 0.000 0.570 21 M N 0.970 120.564 119.600 -0.011 0.000 3.436 21 M HA 0.573 5.071 4.480 0.029 0.000 0.240 21 M C 0.078 176.380 176.300 0.005 0.000 1.469 21 M CA -0.888 54.388 55.300 -0.041 0.000 1.622 21 M CB -1.000 31.574 32.600 -0.042 0.000 1.098 21 M HN 1.351 nan 8.290 nan 0.000 0.568 22 c N 1.629 120.245 118.600 0.027 0.000 2.931 22 c HA 0.699 5.286 4.570 0.029 0.000 0.370 22 c C 0.950 175.101 174.090 0.101 0.000 1.071 22 c CA -0.674 55.707 56.329 0.086 0.000 1.266 22 c CB 1.049 43.648 42.510 0.149 0.000 1.691 22 c HN 0.848 nan 8.230 nan 0.000 0.511 23 G N 3.804 112.676 108.800 0.120 0.000 3.284 23 G HA2 0.283 4.261 3.960 0.029 0.000 0.251 23 G HA3 0.283 4.261 3.960 0.029 0.000 0.251 23 G C 0.838 175.909 174.900 0.286 0.000 0.913 23 G CA 0.501 45.698 45.100 0.162 0.000 1.947 23 G HN 1.321 nan 8.290 nan 0.000 0.635 24 S N -1.074 114.752 115.700 0.210 0.000 2.614 24 S HA -0.055 4.433 4.470 0.029 0.000 0.230 24 S C 2.255 176.819 174.600 -0.059 0.000 0.952 24 S CA 0.193 58.398 58.200 0.008 0.000 0.949 24 S CB -0.888 62.394 63.200 0.138 0.000 0.786 24 S HN 0.746 nan 8.310 nan 0.000 0.478 25 C N 1.547 120.956 119.300 0.182 0.000 2.391 25 C HA -0.141 4.336 4.460 0.029 0.000 0.276 25 C C 2.728 177.794 174.990 0.126 0.000 1.217 25 C CA 0.797 59.961 59.018 0.243 0.000 1.766 25 C CB -2.119 25.901 27.740 0.467 0.000 2.046 25 C HN 0.882 nan 8.230 nan 0.000 0.475 26 W N 2.611 123.973 121.300 0.105 0.000 2.342 26 W HA -0.048 4.629 4.660 0.028 0.000 0.297 26 W C 2.260 178.746 176.519 -0.055 0.000 1.213 26 W CA 1.552 58.895 57.345 -0.004 0.000 1.251 26 W CB -1.624 27.818 29.460 -0.029 0.000 1.136 26 W HN 0.509 nan 8.180 nan 0.000 0.526 27 A N 0.728 122.958 122.820 -0.983 0.000 1.930 27 A HA -0.061 4.276 4.320 0.029 0.000 0.217 27 A C 1.873 179.088 177.584 -0.615 0.000 1.175 27 A CA 1.408 52.839 52.037 -1.009 0.000 0.627 27 A CB -1.337 16.787 19.000 -1.461 0.000 0.815 27 A HN 0.224 nan 8.150 nan 0.000 0.443 28 F N -0.188 119.519 119.950 -0.405 0.000 2.206 28 F HA -0.081 4.461 4.527 0.025 0.000 0.298 28 F C 2.909 178.583 175.800 -0.210 0.000 1.090 28 F CA 1.345 59.171 58.000 -0.291 0.000 1.323 28 F CB -0.373 38.459 39.000 -0.281 0.000 1.028 28 F HN 0.254 nan 8.300 nan 0.000 0.492 29 S N -0.083 115.604 115.700 -0.023 0.000 2.368 29 S HA -0.143 4.345 4.470 0.029 0.000 0.225 29 S C 2.194 176.767 174.600 -0.046 0.000 1.030 29 S CA 1.488 59.658 58.200 -0.049 0.000 0.999 29 S CB -0.523 62.644 63.200 -0.055 0.000 0.844 29 S HN 0.095 nan 8.310 nan 0.000 0.459 30 V N 1.870 121.729 119.914 -0.091 0.000 2.323 30 V HA -0.123 4.014 4.120 0.029 0.000 0.244 30 V C 2.942 179.011 176.094 -0.040 0.000 1.041 30 V CA 2.132 64.381 62.300 -0.085 0.000 1.025 30 V CB -1.470 30.239 31.823 -0.190 0.000 0.656 30 V HN 0.844 nan 8.190 nan 0.000 0.451 31 T N -1.188 113.288 114.554 -0.131 0.000 2.788 31 T HA -0.126 4.241 4.350 0.029 0.000 0.268 31 T C 1.994 176.668 174.700 -0.043 0.000 1.044 31 T CA 1.592 63.622 62.100 -0.117 0.000 1.139 31 T CB -0.960 67.768 68.868 -0.233 0.000 0.867 31 T HN 0.470 nan 8.240 nan 0.000 0.454 32 G N 1.955 110.736 108.800 -0.031 0.000 2.440 32 G HA2 -0.318 3.660 3.960 0.029 0.000 0.218 32 G HA3 -0.318 3.660 3.960 0.029 0.000 0.218 32 G C 1.655 176.580 174.900 0.041 0.000 1.154 32 G CA 0.951 46.057 45.100 0.010 0.000 0.767 32 G HN 0.647 nan 8.290 nan 0.000 0.552 33 N N 0.479 119.216 118.700 0.062 0.000 2.106 33 N HA -0.119 4.638 4.740 0.029 0.000 0.188 33 N C 2.284 177.863 175.510 0.115 0.000 1.029 33 N CA 1.694 54.807 53.050 0.104 0.000 0.848 33 N CB -0.171 38.412 38.487 0.161 0.000 1.007 33 N HN 0.195 nan 8.380 nan 0.000 0.423 34 V N 1.703 121.689 119.914 0.120 0.000 2.407 34 V HA -0.169 3.968 4.120 0.029 0.000 0.248 34 V C 2.170 178.337 176.094 0.122 0.000 1.055 34 V CA 1.640 64.012 62.300 0.121 0.000 1.049 34 V CB -0.616 31.260 31.823 0.089 0.000 0.662 34 V HN 0.341 nan 8.190 nan 0.000 0.455 35 E N 0.528 120.777 120.200 0.083 0.000 2.085 35 E HA -0.178 4.189 4.350 0.029 0.000 0.194 35 E C 2.342 179.033 176.600 0.152 0.000 0.994 35 E CA 1.367 57.829 56.400 0.103 0.000 0.801 35 E CB -0.498 29.231 29.700 0.049 0.000 0.743 35 E HN 0.656 nan 8.360 nan 0.000 0.453 36 G N 0.881 109.737 108.800 0.093 0.000 2.402 36 G HA2 -0.248 3.729 3.960 0.029 0.000 0.216 36 G HA3 -0.248 3.729 3.960 0.029 0.000 0.216 36 G C 1.538 176.474 174.900 0.061 0.000 1.162 36 G CA 0.304 45.433 45.100 0.048 0.000 0.777 36 G HN 0.059 nan 8.290 nan 0.000 0.539 37 Q N -0.440 119.407 119.800 0.077 0.000 2.084 37 Q HA -0.091 4.267 4.340 0.029 0.000 0.202 37 Q C 2.170 178.220 176.000 0.083 0.000 0.978 37 Q CA 0.830 56.667 55.803 0.058 0.000 0.844 37 Q CB -0.497 28.299 28.738 0.097 0.000 0.898 37 Q HN 0.782 nan 8.270 nan 0.000 0.426 38 W N 0.295 121.579 121.300 -0.027 0.000 2.388 38 W HA -0.190 4.487 4.660 0.028 0.000 0.294 38 W C 1.891 178.400 176.519 -0.017 0.000 1.212 38 W CA 0.870 58.183 57.345 -0.053 0.000 1.271 38 W CB -0.395 29.034 29.460 -0.053 0.000 1.126 38 W HN 0.149 nan 8.180 nan 0.000 0.535 39 F N 1.340 121.324 119.950 0.057 0.000 2.102 39 F HA -0.239 4.305 4.527 0.029 0.000 0.298 39 F C 2.236 177.970 175.800 -0.110 0.000 1.105 39 F CA 2.231 60.219 58.000 -0.020 0.000 1.239 39 F CB -0.775 38.235 39.000 0.016 0.000 0.991 39 F HN -0.291 nan 8.300 nan 0.000 0.474 40 L N 0.383 121.416 121.223 -0.317 0.000 2.046 40 L HA -0.225 4.132 4.340 0.029 0.000 0.208 40 L C 1.952 178.589 176.870 -0.388 0.000 1.077 40 L CA 1.372 55.956 54.840 -0.427 0.000 0.747 40 L CB -0.741 41.165 42.059 -0.255 0.000 0.896 40 L HN 0.259 nan 8.230 nan 0.000 0.432 41 N N -1.166 117.328 118.700 -0.343 0.000 2.405 41 N HA -0.050 4.708 4.740 0.029 0.000 0.175 41 N C 1.397 176.619 175.510 -0.480 0.000 1.051 41 N CA 0.592 53.433 53.050 -0.348 0.000 0.899 41 N CB 0.377 38.701 38.487 -0.271 0.000 1.000 41 N HN 0.368 nan 8.380 nan 0.000 0.451 42 Q N -0.785 118.612 119.800 -0.672 0.000 2.214 42 Q HA 0.221 4.578 4.340 0.029 0.000 0.229 42 Q C 0.821 176.521 176.000 -0.500 0.000 0.835 42 Q CA 0.145 55.477 55.803 -0.785 0.000 0.953 42 Q CB 1.314 29.046 28.738 -1.676 0.000 1.131 42 Q HN 0.373 nan 8.270 nan 0.000 0.501 43 G N 1.169 109.692 108.800 -0.462 0.000 2.176 43 G HA2 -0.221 3.756 3.960 0.029 0.000 0.253 43 G HA3 -0.221 3.756 3.960 0.029 0.000 0.253 43 G C 0.280 175.120 174.900 -0.100 0.000 0.979 43 G CA 0.705 45.593 45.100 -0.353 0.000 0.641 43 G HN 0.264 nan 8.290 nan 0.000 0.530 44 T N 0.434 115.031 114.554 0.072 0.000 2.881 44 T HA 0.569 4.936 4.350 0.029 0.000 0.290 44 T C -0.666 174.321 174.700 0.479 0.000 1.000 44 T CA -0.491 61.795 62.100 0.311 0.000 0.978 44 T CB 2.323 71.334 68.868 0.238 0.000 0.997 44 T HN 0.630 nan 8.240 nan 0.000 0.443 45 L N 4.635 126.114 121.223 0.428 0.000 2.278 45 L HA 0.586 4.944 4.340 0.029 0.000 0.287 45 L C -1.275 175.688 176.870 0.156 0.000 1.072 45 L CA -0.096 54.883 54.840 0.231 0.000 0.819 45 L CB -0.130 41.884 42.059 -0.074 0.000 1.176 45 L HN 0.559 nan 8.230 nan 0.000 0.435 46 L N 3.897 125.209 121.223 0.148 0.000 2.365 46 L HA 0.464 4.822 4.340 0.029 0.000 0.273 46 L C 0.123 177.007 176.870 0.024 0.000 1.000 46 L CA -0.615 54.267 54.840 0.071 0.000 0.819 46 L CB 2.004 44.085 42.059 0.036 0.000 1.284 46 L HN 0.552 nan 8.230 nan 0.000 0.418 47 S N 3.435 119.140 115.700 0.009 0.000 2.448 47 S HA 0.532 5.019 4.470 0.029 0.000 0.279 47 S C -0.279 174.300 174.600 -0.036 0.000 1.195 47 S CA -0.550 57.645 58.200 -0.009 0.000 1.051 47 S CB -0.058 63.144 63.200 0.002 0.000 0.948 47 S HN 0.375 nan 8.310 nan 0.000 0.493 48 L N 3.502 124.686 121.223 -0.066 0.000 2.387 48 L HA 0.480 4.838 4.340 0.029 0.000 0.266 48 L C 0.775 177.562 176.870 -0.138 0.000 1.059 48 L CA -0.794 53.988 54.840 -0.097 0.000 0.801 48 L CB 1.275 43.267 42.059 -0.112 0.000 1.223 48 L HN 0.530 nan 8.230 nan 0.000 0.456 49 S N 0.022 115.640 115.700 -0.136 0.000 2.422 49 S HA 0.092 4.579 4.470 0.029 0.000 0.283 49 S C 0.674 175.078 174.600 -0.327 0.000 1.163 49 S CA -0.495 57.588 58.200 -0.195 0.000 1.054 49 S CB 0.355 63.464 63.200 -0.152 0.000 0.967 49 S HN 0.603 nan 8.310 nan 0.000 0.499 50 E N 3.210 123.154 120.200 -0.427 0.000 2.216 50 E HA -0.062 4.305 4.350 0.029 0.000 0.192 50 E C 1.867 178.219 176.600 -0.413 0.000 0.988 50 E CA 0.535 56.580 56.400 -0.592 0.000 0.834 50 E CB -0.074 28.957 29.700 -1.114 0.000 0.772 50 E HN 0.679 nan 8.360 nan 0.000 0.479 51 Q N 1.135 120.747 119.800 -0.313 0.000 2.135 51 Q HA -0.222 4.136 4.340 0.029 0.000 0.204 51 Q C 1.929 177.534 176.000 -0.659 0.000 0.981 51 Q CA 1.880 57.448 55.803 -0.393 0.000 0.856 51 Q CB -0.110 28.413 28.738 -0.358 0.000 0.902 51 Q HN 0.427 nan 8.270 nan 0.000 0.425 52 E N -0.539 119.105 120.200 -0.926 0.000 2.097 52 E HA -0.220 4.147 4.350 0.029 0.000 0.196 52 E C 1.789 178.228 176.600 -0.270 0.000 1.000 52 E CA 1.396 57.371 56.400 -0.707 0.000 0.804 52 E CB -0.226 29.275 29.700 -0.332 0.000 0.740 52 E HN 0.477 nan 8.360 nan 0.000 0.454 53 L N 0.494 121.570 121.223 -0.246 0.000 2.093 53 L HA -0.155 4.203 4.340 0.029 0.000 0.208 53 L C 2.581 179.481 176.870 0.050 0.000 1.085 53 L CA 0.650 55.439 54.840 -0.085 0.000 0.755 53 L CB -0.293 41.641 42.059 -0.207 0.000 0.904 53 L HN 0.285 nan 8.230 nan 0.000 0.435 54 L N -0.497 120.680 121.223 -0.076 0.000 2.093 54 L HA -0.190 4.167 4.340 0.029 0.000 0.208 54 L C 1.931 178.841 176.870 0.068 0.000 1.085 54 L CA 1.088 55.960 54.840 0.052 0.000 0.755 54 L CB -0.516 41.521 42.059 -0.037 0.000 0.904 54 L HN 0.323 nan 8.230 nan 0.000 0.435 55 D N -1.111 119.296 120.400 0.012 0.000 2.277 55 D HA -0.030 4.628 4.640 0.029 0.000 0.209 55 D C 1.940 178.291 176.300 0.086 0.000 0.970 55 D CA 0.816 54.861 54.000 0.074 0.000 0.874 55 D CB 0.059 40.950 40.800 0.152 0.000 0.982 55 D HN 0.350 nan 8.370 nan 0.000 0.504 56 c N 0.507 119.144 118.600 0.062 0.000 3.065 56 c HA 0.150 4.738 4.570 0.029 0.000 0.285 56 c C 0.742 174.837 174.090 0.007 0.000 1.257 56 c CA -0.853 55.501 56.329 0.041 0.000 1.691 56 c CB -0.029 42.497 42.510 0.027 0.000 2.089 56 c HN 0.106 nan 8.230 nan 0.000 0.630 57 D N 1.376 121.799 120.400 0.037 0.000 2.380 57 D HA 0.146 4.804 4.640 0.029 0.000 0.230 57 D C 0.895 177.204 176.300 0.015 0.000 1.154 57 D CA 0.198 54.218 54.000 0.033 0.000 0.859 57 D CB 0.612 41.485 40.800 0.122 0.000 1.045 57 D HN 0.053 nan 8.370 nan 0.000 0.495 58 K N 3.453 123.844 120.400 -0.015 0.000 2.393 58 K HA 0.144 4.481 4.320 0.029 0.000 0.193 58 K C 1.574 178.141 176.600 -0.056 0.000 1.026 58 K CA 0.238 56.511 56.287 -0.023 0.000 1.064 58 K CB 0.149 32.641 32.500 -0.014 0.000 0.833 58 K HN 0.544 nan 8.250 nan 0.000 0.521 59 M N 0.389 119.941 119.600 -0.080 0.000 2.236 59 M HA -0.051 4.446 4.480 0.029 0.000 0.266 59 M C 0.383 176.580 176.300 -0.173 0.000 1.070 59 M CA 1.145 56.381 55.300 -0.107 0.000 1.137 59 M CB 0.043 32.581 32.600 -0.104 0.000 1.378 59 M HN -0.072 nan 8.290 nan 0.000 0.426 60 D N 0.449 120.702 120.400 -0.245 0.000 2.451 60 D HA 0.194 4.851 4.640 0.029 0.000 0.259 60 D C 0.325 176.474 176.300 -0.251 0.000 1.201 60 D CA -0.003 53.740 54.000 -0.430 0.000 1.028 60 D CB 0.765 40.995 40.800 -0.951 0.000 1.095 60 D HN -0.066 nan 8.370 nan 0.000 0.539 61 K N 0.270 120.516 120.400 -0.256 0.000 3.045 61 K HA 0.440 4.778 4.320 0.029 0.000 0.211 61 K C 0.509 177.171 176.600 0.103 0.000 1.141 61 K CA -0.360 55.894 56.287 -0.055 0.000 1.036 61 K CB 0.624 33.086 32.500 -0.064 0.000 0.851 61 K HN 0.514 nan 8.250 nan 0.000 0.462 62 A N 0.529 123.519 122.820 0.283 0.000 5.251 62 A HA -0.360 3.978 4.320 0.029 0.000 0.334 62 A C 1.717 179.550 177.584 0.415 0.000 1.764 62 A CA 1.931 54.214 52.037 0.410 0.000 0.708 62 A CB -1.769 17.354 19.000 0.204 0.000 1.420 62 A HN 0.506 nan 8.150 nan 0.000 0.394 63 c N -0.495 118.247 118.600 0.238 0.000 2.491 63 c HA 0.144 4.731 4.570 0.029 0.000 0.277 63 c C 2.124 176.320 174.090 0.178 0.000 1.455 63 c CA 1.380 57.831 56.329 0.203 0.000 1.758 63 c CB -1.159 41.429 42.510 0.129 0.000 1.745 63 c HN 0.514 nan 8.230 nan 0.000 0.558 64 M N 0.527 120.220 119.600 0.155 0.000 2.419 64 M HA 0.275 4.772 4.480 0.029 0.000 0.252 64 M C 0.912 177.257 176.300 0.076 0.000 1.143 64 M CA 0.202 55.557 55.300 0.092 0.000 0.985 64 M CB -1.045 31.581 32.600 0.043 0.000 1.489 64 M HN 0.444 nan 8.290 nan 0.000 0.484 65 G N -0.575 108.316 108.800 0.152 0.000 2.459 65 G HA2 0.340 4.318 3.960 0.029 0.000 0.685 65 G HA3 0.340 4.318 3.960 0.029 0.000 0.685 65 G C -0.632 173.941 174.900 -0.546 0.000 1.303 65 G CA -0.645 44.457 45.100 0.005 0.000 0.907 65 G HN 0.637 nan 8.290 nan 0.000 0.632 66 G N -1.322 106.941 108.800 -0.895 0.000 2.506 66 G HA2 0.707 4.684 3.960 0.029 0.000 0.292 66 G HA3 0.707 4.684 3.960 0.029 0.000 0.292 66 G C -1.571 172.943 174.900 -0.644 0.000 1.425 66 G CA -0.703 43.569 45.100 -1.380 0.000 0.788 66 G HN 1.146 nan 8.290 nan 0.000 0.490 67 L N 0.859 121.777 121.223 -0.509 0.000 2.362 67 L HA 0.372 4.730 4.340 0.029 0.000 0.275 67 L C -1.688 175.080 176.870 -0.170 0.000 0.998 67 L CA -2.074 52.630 54.840 -0.226 0.000 0.820 67 L CB 3.130 45.080 42.059 -0.181 0.000 1.270 67 L HN 0.310 nan 8.230 nan 0.000 0.415 68 P HA -0.207 nan 4.420 nan 0.000 0.216 68 P C 1.578 178.644 177.300 -0.390 0.000 1.153 68 P CA 1.504 64.429 63.100 -0.291 0.000 0.858 68 P CB 0.247 31.815 31.700 -0.220 0.000 0.789 69 S N -1.185 114.449 115.700 -0.110 0.000 2.370 69 S HA -0.239 4.248 4.470 0.029 0.000 0.226 69 S C 1.844 176.445 174.600 0.002 0.000 1.033 69 S CA 1.749 59.978 58.200 0.048 0.000 1.011 69 S CB -1.752 61.475 63.200 0.045 0.000 0.852 69 S HN 0.246 nan 8.310 nan 0.000 0.457 70 N N 2.009 120.658 118.700 -0.085 0.000 2.106 70 N HA 0.021 4.778 4.740 0.029 0.000 0.188 70 N C 2.125 177.595 175.510 -0.066 0.000 1.029 70 N CA 0.966 53.961 53.050 -0.092 0.000 0.848 70 N CB -0.420 37.957 38.487 -0.182 0.000 1.007 70 N HN 0.568 nan 8.380 nan 0.000 0.423 71 A N 0.809 123.572 122.820 -0.095 0.000 1.883 71 A HA -0.185 4.153 4.320 0.029 0.000 0.217 71 A C 1.677 179.256 177.584 -0.008 0.000 1.186 71 A CA 1.326 53.353 52.037 -0.017 0.000 0.624 71 A CB -0.961 18.065 19.000 0.044 0.000 0.822 71 A HN 0.322 nan 8.150 nan 0.000 0.444 72 Y N 0.019 120.343 120.300 0.040 0.000 2.181 72 Y HA -0.155 4.414 4.550 0.031 0.000 0.288 72 Y C 3.157 179.064 175.900 0.012 0.000 1.146 72 Y CA 0.992 59.107 58.100 0.026 0.000 1.164 72 Y CB -1.050 37.423 38.460 0.023 0.000 0.982 72 Y HN 0.345 nan 8.280 nan 0.000 0.515 73 S N -0.333 115.465 115.700 0.164 0.000 2.368 73 S HA -0.213 4.274 4.470 0.029 0.000 0.225 73 S C 2.329 176.950 174.600 0.035 0.000 1.030 73 S CA 1.140 59.388 58.200 0.080 0.000 0.999 73 S CB -0.565 62.661 63.200 0.044 0.000 0.844 73 S HN 0.459 nan 8.310 nan 0.000 0.459 74 A N 1.352 124.183 122.820 0.017 0.000 1.877 74 A HA 0.013 4.350 4.320 0.029 0.000 0.216 74 A C 2.106 179.660 177.584 -0.049 0.000 1.186 74 A CA 1.481 53.504 52.037 -0.024 0.000 0.620 74 A CB -0.788 18.200 19.000 -0.020 0.000 0.822 74 A HN 0.613 nan 8.150 nan 0.000 0.443 75 I N -0.271 120.296 120.570 -0.004 0.000 2.208 75 I HA -0.195 3.992 4.170 0.029 0.000 0.245 75 I C 1.690 177.808 176.117 0.003 0.000 1.097 75 I CA 1.181 62.475 61.300 -0.009 0.000 1.363 75 I CB -0.297 37.742 38.000 0.064 0.000 1.051 75 I HN 0.335 nan 8.210 nan 0.000 0.413 79 G N -0.590 108.306 108.800 0.160 0.000 2.359 79 G HA2 0.352 4.330 3.960 0.029 0.000 0.303 79 G HA3 0.352 4.330 3.960 0.029 0.000 0.303 79 G C -1.840 173.186 174.900 0.210 0.000 1.293 79 G CA -0.821 44.401 45.100 0.203 0.000 0.964 79 G HN 0.699 nan 8.290 nan 0.000 0.531 80 L N 0.743 122.031 121.223 0.108 0.000 2.362 80 L HA 0.504 4.862 4.340 0.029 0.000 0.275 80 L C 0.452 177.349 176.870 0.045 0.000 0.998 80 L CA -0.768 54.120 54.840 0.081 0.000 0.820 80 L CB 1.903 43.937 42.059 -0.042 0.000 1.270 80 L HN 0.715 nan 8.230 nan 0.000 0.415 81 E N 0.765 121.034 120.200 0.115 0.000 2.342 81 E HA 0.263 4.630 4.350 0.029 0.000 0.257 81 E C -0.222 176.382 176.600 0.006 0.000 1.150 81 E CA -0.466 55.967 56.400 0.054 0.000 0.926 81 E CB 1.210 30.992 29.700 0.137 0.000 1.074 81 E HN 0.584 nan 8.360 nan 0.000 0.449 82 T N -1.490 113.061 114.554 -0.004 0.000 2.849 82 T HA 0.044 4.411 4.350 0.029 0.000 0.284 82 T C 1.044 175.756 174.700 0.019 0.000 1.004 82 T CA -0.677 61.414 62.100 -0.014 0.000 1.021 82 T CB 1.306 70.166 68.868 -0.013 0.000 1.013 82 T HN 0.509 nan 8.240 nan 0.000 0.527 83 E N 0.447 120.649 120.200 0.003 0.000 2.118 83 E HA -0.178 4.190 4.350 0.029 0.000 0.195 83 E C 1.509 178.141 176.600 0.053 0.000 0.992 83 E CA 1.661 58.075 56.400 0.023 0.000 0.804 83 E CB -0.565 29.141 29.700 0.011 0.000 0.741 83 E HN 0.689 nan 8.360 nan 0.000 0.458 84 D N 0.270 120.692 120.400 0.037 0.000 2.144 84 D HA -0.140 4.517 4.640 0.029 0.000 0.199 84 D C 1.161 177.483 176.300 0.037 0.000 0.984 84 D CA 1.237 55.258 54.000 0.035 0.000 0.834 84 D CB -0.144 40.670 40.800 0.023 0.000 0.955 84 D HN 0.279 nan 8.370 nan 0.000 0.465 85 D N -1.351 119.074 120.400 0.042 0.000 2.305 85 D HA -0.039 4.618 4.640 0.029 0.000 0.206 85 D C 0.028 176.372 176.300 0.072 0.000 0.974 85 D CA 0.400 54.417 54.000 0.028 0.000 0.871 85 D CB 0.470 41.272 40.800 0.003 0.000 0.947 85 D HN 0.305 nan 8.370 nan 0.000 0.516 86 Y N 1.185 121.473 120.300 -0.022 0.000 2.563 86 Y HA 0.125 4.694 4.550 0.031 0.000 0.351 86 Y C -0.246 175.651 175.900 -0.005 0.000 1.087 86 Y CA -0.816 57.276 58.100 -0.014 0.000 1.272 86 Y CB 0.541 38.998 38.460 -0.006 0.000 1.095 86 Y HN -0.208 nan 8.280 nan 0.000 0.620 87 S N 2.253 118.094 115.700 0.235 0.000 2.572 87 S HA 0.078 4.566 4.470 0.029 0.000 0.279 87 S C -0.448 174.233 174.600 0.135 0.000 1.341 87 S CA -0.442 57.848 58.200 0.150 0.000 1.043 87 S CB 0.978 64.239 63.200 0.102 0.000 0.887 87 S HN 0.583 nan 8.310 nan 0.000 0.516 88 Y N 1.792 122.083 120.300 -0.015 0.000 2.296 88 Y HA 0.553 5.119 4.550 0.027 0.000 0.343 88 Y C 0.739 176.615 175.900 -0.041 0.000 1.292 88 Y CA 0.984 59.054 58.100 -0.050 0.000 1.490 88 Y CB 0.415 38.871 38.460 -0.006 0.000 1.359 88 Y HN 1.147 nan 8.280 nan 0.000 0.599 92 M N 1.732 121.417 119.600 0.142 0.000 2.243 92 M HA 0.262 4.759 4.480 0.029 0.000 0.341 92 M C -0.899 175.503 176.300 0.170 0.000 1.130 92 M CA 0.595 55.956 55.300 0.101 0.000 1.162 92 M CB 0.480 33.142 32.600 0.103 0.000 1.497 92 M HN 0.808 nan 8.290 nan 0.000 0.456 93 Q N 1.337 121.199 119.800 0.103 0.000 2.882 93 Q HA 0.479 4.837 4.340 0.029 0.000 0.315 93 Q C -0.836 175.228 176.000 0.106 0.000 1.004 93 Q CA -1.122 54.753 55.803 0.121 0.000 0.777 93 Q CB 1.722 30.523 28.738 0.105 0.000 1.506 93 Q HN 0.823 nan 8.270 nan 0.000 0.489 94 S N -0.747 115.010 115.700 0.095 0.000 2.592 94 S HA 0.214 4.701 4.470 0.029 0.000 0.271 94 S C 0.265 174.938 174.600 0.122 0.000 1.326 94 S CA -0.876 57.376 58.200 0.086 0.000 1.024 94 S CB 0.958 64.193 63.200 0.059 0.000 0.921 94 S HN 0.702 nan 8.310 nan 0.000 0.527 95 c N 2.783 121.461 118.600 0.130 0.000 2.651 95 c HA 0.219 4.806 4.570 0.029 0.000 0.410 95 c C 1.118 175.301 174.090 0.155 0.000 1.372 95 c CA -0.140 56.308 56.329 0.198 0.000 1.707 95 c CB -1.327 41.284 42.510 0.167 0.000 2.501 95 c HN 0.956 nan 8.230 nan 0.000 0.598 96 Q N 3.953 123.837 119.800 0.141 0.000 2.188 96 Q HA 0.156 4.513 4.340 0.029 0.000 0.212 96 Q C -0.051 175.852 176.000 -0.161 0.000 0.846 96 Q CA -0.291 55.401 55.803 -0.184 0.000 0.989 96 Q CB 0.351 28.728 28.738 -0.602 0.000 1.114 96 Q HN 0.856 nan 8.270 nan 0.000 0.488 97 F N 1.498 121.475 119.950 0.045 0.000 2.563 97 F HA 0.107 4.652 4.527 0.030 0.000 0.363 97 F C 0.063 175.868 175.800 0.009 0.000 1.123 97 F CA 0.472 58.531 58.000 0.097 0.000 1.307 97 F CB 0.880 39.971 39.000 0.152 0.000 1.115 97 F HN -0.193 nan 8.300 nan 0.000 0.592 98 S N 4.820 120.004 115.700 -0.860 0.000 2.672 98 S HA 0.581 5.069 4.470 0.029 0.000 0.291 98 S C 0.516 174.610 174.600 -0.843 0.000 1.145 98 S CA -0.247 57.602 58.200 -0.585 0.000 1.013 98 S CB 1.168 64.170 63.200 -0.330 0.000 1.017 98 S HN 1.070 nan 8.310 nan 0.000 0.487 99 A N 3.925 126.471 122.820 -0.457 0.000 1.927 99 A HA -0.192 4.145 4.320 0.029 0.000 0.220 99 A C 1.785 179.270 177.584 -0.165 0.000 1.185 99 A CA 2.260 54.180 52.037 -0.195 0.000 0.639 99 A CB -0.874 18.148 19.000 0.037 0.000 0.820 99 A HN 1.001 nan 8.150 nan 0.000 0.451 100 E N -0.345 119.767 120.200 -0.147 0.000 2.347 100 E HA -0.114 4.253 4.350 0.029 0.000 0.196 100 E C 1.554 178.087 176.600 -0.112 0.000 1.008 100 E CA 1.150 57.494 56.400 -0.092 0.000 0.852 100 E CB -0.175 29.485 29.700 -0.067 0.000 0.783 100 E HN 0.635 nan 8.360 nan 0.000 0.505 101 K N 0.733 121.015 120.400 -0.197 0.000 2.361 101 K HA 0.197 4.534 4.320 0.029 0.000 0.196 101 K C 0.598 177.112 176.600 -0.143 0.000 1.039 101 K CA 0.301 56.486 56.287 -0.169 0.000 1.001 101 K CB 0.392 32.764 32.500 -0.214 0.000 0.795 101 K HN 0.118 nan 8.250 nan 0.000 0.495 102 A N 2.573 125.298 122.820 -0.160 0.000 2.524 102 A HA 0.035 4.372 4.320 0.029 0.000 0.250 102 A C -0.094 177.466 177.584 -0.039 0.000 1.078 102 A CA 0.404 52.417 52.037 -0.040 0.000 0.761 102 A CB 0.106 19.167 19.000 0.101 0.000 1.012 102 A HN 0.118 nan 8.150 nan 0.000 0.500 106 Y N 2.811 122.885 120.300 -0.376 0.000 2.588 106 Y HA 0.934 5.501 4.550 0.028 0.000 0.343 106 Y C -0.788 175.194 175.900 0.136 0.000 1.065 106 Y CA -1.631 56.459 58.100 -0.016 0.000 1.038 106 Y CB 1.679 40.178 38.460 0.064 0.000 1.297 106 Y HN 0.733 nan 8.280 nan 0.000 0.467 107 I N -0.208 120.581 120.570 0.365 0.000 2.892 107 I HA 0.566 4.753 4.170 0.029 0.000 0.306 107 I C -0.119 176.150 176.117 0.253 0.000 1.078 107 I CA -1.141 60.328 61.300 0.282 0.000 1.032 107 I CB 2.760 40.855 38.000 0.157 0.000 1.229 107 I HN 0.671 nan 8.210 nan 0.000 0.435 108 Q N 1.573 121.486 119.800 0.189 0.000 2.392 108 Q HA 0.292 4.650 4.340 0.029 0.000 0.219 108 Q C -0.474 175.563 176.000 0.061 0.000 0.895 108 Q CA 0.488 56.363 55.803 0.120 0.000 0.929 108 Q CB 0.834 29.640 28.738 0.114 0.000 1.077 108 Q HN 0.889 nan 8.270 nan 0.000 0.532 109 D N -0.708 119.713 120.400 0.035 0.000 3.010 109 D HA 0.249 4.906 4.640 0.029 0.000 0.353 109 D C -1.526 174.711 176.300 -0.105 0.000 1.415 109 D CA -0.103 53.889 54.000 -0.012 0.000 0.864 109 D CB 0.754 41.551 40.800 -0.004 0.000 1.445 109 D HN -0.017 nan 8.370 nan 0.000 0.516 110 S N -0.714 114.893 115.700 -0.153 0.000 2.556 110 S HA 0.757 5.245 4.470 0.029 0.000 0.271 110 S C -1.090 173.397 174.600 -0.188 0.000 1.135 110 S CA -0.409 57.587 58.200 -0.341 0.000 0.858 110 S CB 1.175 63.986 63.200 -0.647 0.000 1.114 110 S HN 1.157 nan 8.310 nan 0.000 0.468 111 V N -1.346 118.450 119.914 -0.196 0.000 2.876 111 V HA 0.739 4.876 4.120 0.029 0.000 0.312 111 V C -0.877 175.140 176.094 -0.129 0.000 1.085 111 V CA -0.889 61.345 62.300 -0.110 0.000 0.945 111 V CB 1.564 33.355 31.823 -0.055 0.000 1.017 111 V HN 1.007 nan 8.190 nan 0.000 0.428 112 E N 3.137 123.281 120.200 -0.093 0.000 2.156 112 E HA 0.607 4.974 4.350 0.029 0.000 0.279 112 E C -0.924 175.590 176.600 -0.144 0.000 0.965 112 E CA -0.523 55.818 56.400 -0.098 0.000 0.789 112 E CB 1.922 31.591 29.700 -0.052 0.000 1.098 112 E HN 0.627 nan 8.360 nan 0.000 0.397 113 L N 1.342 122.435 121.223 -0.218 0.000 2.431 113 L HA 0.318 4.676 4.340 0.029 0.000 0.260 113 L C 0.769 177.544 176.870 -0.160 0.000 1.098 113 L CA -0.710 53.969 54.840 -0.268 0.000 0.800 113 L CB 1.221 42.984 42.059 -0.494 0.000 1.210 113 L HN 0.439 nan 8.230 nan 0.000 0.465 114 S N -0.212 115.413 115.700 -0.124 0.000 2.573 114 S HA -0.006 4.481 4.470 0.029 0.000 0.277 114 S C 0.706 175.272 174.600 -0.056 0.000 1.346 114 S CA -0.082 58.081 58.200 -0.061 0.000 1.034 114 S CB 0.811 63.996 63.200 -0.025 0.000 0.879 114 S HN 0.668 nan 8.310 nan 0.000 0.528 115 Q N 1.257 121.040 119.800 -0.027 0.000 2.432 115 Q HA 0.043 4.400 4.340 0.029 0.000 0.205 115 Q C 0.257 176.269 176.000 0.020 0.000 0.945 115 Q CA 0.000 55.796 55.803 -0.012 0.000 0.924 115 Q CB -0.043 28.693 28.738 -0.002 0.000 1.016 115 Q HN 0.639 nan 8.270 nan 0.000 0.503 116 N N 1.930 120.644 118.700 0.022 0.000 2.427 116 N HA -0.081 4.676 4.740 0.029 0.000 0.269 116 N C 0.196 175.752 175.510 0.075 0.000 1.235 116 N CA 0.449 53.523 53.050 0.042 0.000 0.934 116 N CB 0.778 39.282 38.487 0.029 0.000 1.121 116 N HN 0.216 nan 8.380 nan 0.000 0.480 117 E N 2.559 122.828 120.200 0.115 0.000 2.265 117 E HA -0.188 4.179 4.350 0.029 0.000 0.196 117 E C 1.121 177.799 176.600 0.129 0.000 0.996 117 E CA 0.922 57.458 56.400 0.227 0.000 0.832 117 E CB 0.272 30.136 29.700 0.272 0.000 0.756 117 E HN 0.712 nan 8.360 nan 0.000 0.491 118 Q N 0.522 120.338 119.800 0.026 0.000 2.083 118 Q HA -0.086 4.271 4.340 0.029 0.000 0.198 118 Q C 1.964 177.963 176.000 -0.001 0.000 0.969 118 Q CA 0.857 56.633 55.803 -0.046 0.000 0.838 118 Q CB 0.062 28.773 28.738 -0.046 0.000 0.900 118 Q HN 0.158 nan 8.270 nan 0.000 0.436 119 K N 0.563 120.990 120.400 0.044 0.000 2.097 119 K HA -0.088 4.250 4.320 0.029 0.000 0.205 119 K C 2.099 178.783 176.600 0.140 0.000 1.050 119 K CA 0.821 57.155 56.287 0.077 0.000 0.938 119 K CB -0.050 32.488 32.500 0.064 0.000 0.718 119 K HN 0.153 nan 8.250 nan 0.000 0.442 120 L N 0.502 121.813 121.223 0.148 0.000 2.083 120 L HA -0.178 4.179 4.340 0.029 0.000 0.209 120 L C 2.563 179.640 176.870 0.345 0.000 1.083 120 L CA 1.031 55.989 54.840 0.197 0.000 0.752 120 L CB -0.503 41.637 42.059 0.136 0.000 0.899 120 L HN 0.200 nan 8.230 nan 0.000 0.433 121 A N -0.036 122.947 122.820 0.271 0.000 1.877 121 A HA -0.164 4.174 4.320 0.029 0.000 0.216 121 A C 2.532 180.159 177.584 0.073 0.000 1.186 121 A CA 1.680 53.708 52.037 -0.014 0.000 0.620 121 A CB -0.735 17.822 19.000 -0.739 0.000 0.822 121 A HN 0.389 nan 8.150 nan 0.000 0.443 122 A N -1.696 121.157 122.820 0.055 0.000 1.902 122 A HA -0.192 4.145 4.320 0.029 0.000 0.217 122 A C 2.033 179.705 177.584 0.147 0.000 1.181 122 A CA 1.525 53.602 52.037 0.067 0.000 0.623 122 A CB -0.932 18.094 19.000 0.044 0.000 0.818 122 A HN 0.826 nan 8.150 nan 0.000 0.443 123 W N 0.208 121.538 121.300 0.050 0.000 2.358 123 W HA -0.119 4.562 4.660 0.035 0.000 0.303 123 W C 1.950 178.550 176.519 0.135 0.000 1.208 123 W CA 1.662 59.047 57.345 0.066 0.000 1.274 123 W CB -0.147 29.347 29.460 0.057 0.000 1.138 123 W HN 0.329 nan 8.180 nan 0.000 0.515 124 L N 0.866 122.474 121.223 0.641 0.000 2.017 124 L HA -0.172 4.186 4.340 0.029 0.000 0.208 124 L C 2.493 179.684 176.870 0.536 0.000 1.073 124 L CA 2.311 57.567 54.840 0.693 0.000 0.745 124 L CB -0.940 41.564 42.059 0.743 0.000 0.894 124 L HN 0.031 nan 8.230 nan 0.000 0.432 125 A N -0.608 122.310 122.820 0.162 0.000 2.019 125 A HA -0.257 4.080 4.320 0.029 0.000 0.219 125 A C 2.387 179.654 177.584 -0.529 0.000 1.164 125 A CA 2.056 53.698 52.037 -0.659 0.000 0.644 125 A CB -0.458 18.150 19.000 -0.652 0.000 0.805 125 A HN 0.560 nan 8.150 nan 0.000 0.449 126 K N -1.248 119.036 120.400 -0.193 0.000 2.276 126 K HA 0.104 4.441 4.320 0.029 0.000 0.198 126 K C 1.669 178.158 176.600 -0.186 0.000 1.052 126 K CA 0.383 56.551 56.287 -0.197 0.000 0.984 126 K CB 0.122 32.476 32.500 -0.244 0.000 0.836 126 K HN 0.374 nan 8.250 nan 0.000 0.490 127 R N -0.262 120.004 120.500 -0.391 0.000 2.446 127 R HA 0.237 4.594 4.340 0.029 0.000 0.254 127 R C -0.017 175.999 176.300 -0.472 0.000 0.918 127 R CA 0.334 56.028 56.100 -0.678 0.000 1.069 127 R CB 1.646 30.961 30.300 -1.641 0.000 1.194 127 R HN 0.303 nan 8.270 nan 0.000 0.534 128 G N 1.681 110.393 108.800 -0.147 0.000 2.462 128 G HA2 -0.136 3.841 3.960 0.029 0.000 0.685 128 G HA3 -0.136 3.841 3.960 0.029 0.000 0.685 128 G C -2.984 171.954 174.900 0.063 0.000 1.295 128 G CA -1.361 43.464 45.100 -0.457 0.000 0.941 128 G HN -0.194 nan 8.290 nan 0.000 0.554 129 P HA 0.355 nan 4.420 nan 0.000 0.264 129 P C -0.024 177.407 177.300 0.218 0.000 1.183 129 P CA 0.239 63.442 63.100 0.172 0.000 0.763 129 P CB 0.353 32.105 31.700 0.087 0.000 0.807 130 I N 1.433 122.112 120.570 0.182 0.000 2.404 130 I HA 0.209 4.397 4.170 0.029 0.000 0.293 130 I C 0.658 176.765 176.117 -0.017 0.000 0.992 130 I CA -0.687 60.640 61.300 0.045 0.000 1.149 130 I CB 1.698 39.658 38.000 -0.065 0.000 1.315 130 I HN 0.240 nan 8.210 nan 0.000 0.446 131 S N 6.314 122.006 115.700 -0.012 0.000 2.505 131 S HA 0.518 5.005 4.470 0.029 0.000 0.276 131 S C -0.477 174.079 174.600 -0.074 0.000 1.274 131 S CA -0.534 57.658 58.200 -0.014 0.000 1.053 131 S CB 0.337 63.579 63.200 0.070 0.000 0.919 131 S HN 0.460 nan 8.310 nan 0.000 0.490 132 V N 2.281 122.131 119.914 -0.107 0.000 2.841 132 V HA 0.964 5.101 4.120 0.029 0.000 0.310 132 V C -0.067 175.957 176.094 -0.117 0.000 1.090 132 V CA -1.023 61.199 62.300 -0.129 0.000 0.930 132 V CB 1.086 32.795 31.823 -0.190 0.000 1.014 132 V HN 1.062 nan 8.190 nan 0.000 0.425 133 A N 4.221 126.991 122.820 -0.083 0.000 2.304 133 A HA 0.954 5.291 4.320 0.029 0.000 0.301 133 A C -0.537 177.020 177.584 -0.045 0.000 1.132 133 A CA -0.643 51.362 52.037 -0.054 0.000 0.819 133 A CB 0.985 19.972 19.000 -0.021 0.000 1.094 133 A HN 1.468 nan 8.150 nan 0.000 0.492 134 I N 0.780 121.341 120.570 -0.015 0.000 3.004 134 I HA 0.273 4.461 4.170 0.029 0.000 0.305 134 I C -1.255 174.918 176.117 0.094 0.000 1.312 134 I CA -0.845 60.471 61.300 0.026 0.000 0.992 134 I CB 2.099 40.096 38.000 -0.006 0.000 1.282 134 I HN 0.702 nan 8.210 nan 0.000 0.449 135 N N 4.359 123.130 118.700 0.120 0.000 2.408 135 N HA 0.474 5.232 4.740 0.029 0.000 0.257 135 N C -0.505 175.123 175.510 0.197 0.000 1.064 135 N CA 0.041 53.185 53.050 0.158 0.000 0.952 135 N CB 1.412 39.993 38.487 0.156 0.000 1.093 135 N HN 0.696 nan 8.380 nan 0.000 0.490 140 G N 1.630 110.614 108.800 0.307 0.000 2.471 140 G HA2 -0.122 3.855 3.960 0.029 0.000 0.219 140 G HA3 -0.122 3.855 3.960 0.029 0.000 0.219 140 G C 1.266 176.343 174.900 0.295 0.000 1.125 140 G CA 1.197 46.480 45.100 0.306 0.000 0.775 140 G HN 0.392 nan 8.290 nan 0.000 0.548 141 M N -0.580 119.077 119.600 0.095 0.000 2.447 141 M HA 0.081 4.578 4.480 0.029 0.000 0.264 141 M C 2.539 179.135 176.300 0.494 0.000 1.095 141 M CA 0.663 56.050 55.300 0.146 0.000 1.125 141 M CB 0.015 32.433 32.600 -0.303 0.000 1.389 141 M HN 0.095 nan 8.290 nan 0.000 0.459 142 Q N 0.228 120.172 119.800 0.240 0.000 2.135 142 Q HA -0.119 4.238 4.340 0.029 0.000 0.204 142 Q C 1.104 177.020 176.000 -0.139 0.000 0.981 142 Q CA 1.978 57.763 55.803 -0.030 0.000 0.856 142 Q CB -0.030 28.475 28.738 -0.389 0.000 0.902 142 Q HN 0.518 nan 8.270 nan 0.000 0.425 143 F N -2.669 117.346 119.950 0.110 0.000 2.704 143 F HA 0.184 4.724 4.527 0.022 0.000 0.304 143 F C 0.053 175.955 175.800 0.170 0.000 1.094 143 F CA -0.978 57.082 58.000 0.101 0.000 1.275 143 F CB -0.299 38.701 39.000 -0.001 0.000 1.073 143 F HN -0.081 nan 8.300 nan 0.000 0.586 144 Y N 2.857 123.345 120.300 0.314 0.000 2.895 144 Y HA -0.054 4.515 4.550 0.031 0.000 0.334 144 Y C 1.396 177.271 175.900 -0.041 0.000 1.261 144 Y CA 0.023 58.235 58.100 0.187 0.000 1.560 144 Y CB 0.442 39.079 38.460 0.295 0.000 1.253 144 Y HN -0.027 nan 8.280 nan 0.000 0.582 145 R N 2.920 123.027 120.500 -0.655 0.000 2.191 145 R HA 0.154 4.511 4.340 0.029 0.000 0.187 145 R C -0.291 175.577 176.300 -0.721 0.000 1.078 145 R CA 0.865 56.669 56.100 -0.493 0.000 1.139 145 R CB 0.121 30.369 30.300 -0.086 0.000 1.120 145 R HN 0.903 nan 8.270 nan 0.000 0.536 146 H N -2.322 116.114 119.070 -1.056 0.000 2.904 146 H HA 0.391 4.964 4.556 0.029 0.000 0.290 146 H C 0.010 175.143 175.328 -0.325 0.000 1.437 146 H CA -0.216 55.406 56.048 -0.710 0.000 1.147 146 H CB 0.362 29.913 29.762 -0.352 0.000 1.824 146 H HN 0.411 nan 8.280 nan 0.000 0.505 147 G N -0.166 108.519 108.800 -0.193 0.000 2.685 147 G HA2 -0.094 3.883 3.960 0.029 0.000 0.387 147 G HA3 -0.094 3.883 3.960 0.029 0.000 0.387 147 G C -0.780 174.164 174.900 0.072 0.000 1.324 147 G CA -0.399 44.597 45.100 -0.174 0.000 0.878 147 G HN 0.747 nan 8.290 nan 0.000 0.527 148 I N 1.744 122.330 120.570 0.027 0.000 2.308 148 I HA 0.337 4.524 4.170 0.029 0.000 0.293 148 I C 1.268 177.464 176.117 0.132 0.000 1.078 148 I CA -0.014 61.347 61.300 0.101 0.000 1.292 148 I CB 0.908 38.983 38.000 0.126 0.000 1.423 148 I HN 0.617 nan 8.210 nan 0.000 0.493 153 c N 1.604 120.155 118.600 -0.081 0.000 3.163 153 c HA 0.439 5.026 4.570 0.029 0.000 0.228 153 c C 1.119 175.246 174.090 0.062 0.000 1.593 153 c CA -0.649 55.729 56.329 0.081 0.000 1.489 153 c CB -0.178 42.464 42.510 0.219 0.000 2.294 153 c HN 0.371 nan 8.230 nan 0.000 0.508 154 S N 3.206 118.914 115.700 0.014 0.000 2.563 154 S HA 0.097 4.585 4.470 0.029 0.000 0.294 154 S C -1.527 173.101 174.600 0.047 0.000 1.279 154 S CA -0.340 57.873 58.200 0.022 0.000 1.069 154 S CB 0.691 63.892 63.200 0.003 0.000 0.828 154 S HN 0.619 nan 8.310 nan 0.000 0.497 155 P HA 0.070 nan 4.420 nan 0.000 0.249 155 P C -0.000 177.322 177.300 0.037 0.000 1.686 155 P CA -0.056 63.075 63.100 0.051 0.000 0.873 155 P CB -0.802 30.927 31.700 0.049 0.000 1.828 156 L N -0.046 121.198 121.223 0.036 0.000 4.155 156 L HA -0.189 4.168 4.340 0.029 0.000 0.485 156 L C 0.684 177.591 176.870 0.062 0.000 1.058 156 L CA 0.424 55.290 54.840 0.043 0.000 0.630 156 L CB -1.058 41.025 42.059 0.040 0.000 1.297 156 L HN 0.218 nan 8.230 nan 0.000 0.736 157 I N 2.177 122.779 120.570 0.054 0.000 2.496 157 I HA 0.077 4.264 4.170 0.029 0.000 0.285 157 I C 1.071 177.233 176.117 0.075 0.000 1.080 157 I CA 0.299 61.637 61.300 0.064 0.000 1.404 157 I CB 1.120 39.145 38.000 0.041 0.000 1.403 157 I HN 0.412 nan 8.210 nan 0.000 0.539 158 D N 2.991 123.458 120.400 0.111 0.000 2.497 158 D HA 0.070 4.727 4.640 0.029 0.000 0.256 158 D C 0.165 176.580 176.300 0.191 0.000 1.273 158 D CA 0.059 54.131 54.000 0.120 0.000 0.812 158 D CB 0.135 40.999 40.800 0.106 0.000 1.190 158 D HN 0.483 nan 8.370 nan 0.000 0.524 159 H N 0.603 119.707 119.070 0.056 0.000 2.928 159 H HA 0.802 5.370 4.556 0.019 0.000 0.371 159 H C -1.710 173.629 175.328 0.017 0.000 1.186 159 H CA -0.707 55.370 56.048 0.049 0.000 1.134 159 H CB 2.137 31.912 29.762 0.023 0.000 1.824 159 H HN 0.089 nan 8.280 nan 0.000 0.554 160 A N 3.065 125.810 122.820 -0.125 0.000 2.359 160 A HA 0.680 5.018 4.320 0.029 0.000 0.303 160 A C -0.821 176.491 177.584 -0.453 0.000 1.066 160 A CA 0.107 52.022 52.037 -0.205 0.000 0.730 160 A CB 0.397 19.406 19.000 0.016 0.000 1.211 160 A HN 0.744 nan 8.150 nan 0.000 0.439 161 V N -0.029 119.643 119.914 -0.403 0.000 3.204 161 V HA 0.921 5.058 4.120 0.029 0.000 0.308 161 V C -1.069 174.906 176.094 -0.198 0.000 1.324 161 V CA -0.898 61.175 62.300 -0.379 0.000 1.042 161 V CB 1.329 32.863 31.823 -0.482 0.000 1.167 161 V HN 1.137 nan 8.190 nan 0.000 0.478 162 L N 0.444 121.576 121.223 -0.153 0.000 2.438 162 L HA 0.617 4.975 4.340 0.029 0.000 0.270 162 L C -1.014 175.857 176.870 0.002 0.000 0.972 162 L CA -0.333 54.472 54.840 -0.058 0.000 0.831 162 L CB 1.655 43.704 42.059 -0.017 0.000 1.273 162 L HN 0.692 nan 8.230 nan 0.000 0.405 163 L N 5.923 127.149 121.223 0.006 0.000 2.361 163 L HA 0.260 4.617 4.340 0.029 0.000 0.278 163 L C 1.002 178.028 176.870 0.261 0.000 1.113 163 L CA -0.299 54.584 54.840 0.073 0.000 0.849 163 L CB 1.125 43.127 42.059 -0.095 0.000 1.155 163 L HN 0.708 nan 8.230 nan 0.000 0.452 164 V N -0.297 119.826 119.914 0.349 0.000 3.635 164 V HA 0.597 4.735 4.120 0.029 0.000 0.266 164 V C 0.658 177.057 176.094 0.509 0.000 1.316 164 V CA 0.515 63.089 62.300 0.457 0.000 1.060 164 V CB 0.371 32.436 31.823 0.405 0.000 0.820 164 V HN 0.786 nan 8.190 nan 0.000 0.447 165 G N -0.142 108.937 108.800 0.465 0.000 2.550 165 G HA2 0.631 4.609 3.960 0.029 0.000 0.293 165 G HA3 0.631 4.609 3.960 0.029 0.000 0.293 165 G C -1.853 173.337 174.900 0.483 0.000 1.402 165 G CA -0.183 45.139 45.100 0.370 0.000 0.784 165 G HN 0.895 nan 8.290 nan 0.000 0.482 166 Y N -2.062 118.346 120.300 0.180 0.000 2.592 166 Y HA 0.595 5.162 4.550 0.028 0.000 0.334 166 Y C -0.299 175.283 175.900 -0.530 0.000 1.136 166 Y CA -1.345 56.622 58.100 -0.221 0.000 1.042 166 Y CB 0.976 39.204 38.460 -0.386 0.000 1.325 166 Y HN 0.345 nan 8.280 nan 0.000 0.457 167 D N 1.240 121.668 120.400 0.045 0.000 2.407 167 D HA 0.037 4.695 4.640 0.029 0.000 0.234 167 D C -0.112 176.217 176.300 0.049 0.000 1.029 167 D CA 0.798 54.819 54.000 0.035 0.000 0.937 167 D CB 0.012 40.828 40.800 0.027 0.000 0.882 167 D HN 0.305 nan 8.370 nan 0.000 0.531 168 V N 3.364 123.328 119.914 0.083 0.000 2.333 168 V HA 0.206 4.344 4.120 0.029 0.000 0.274 168 V C -2.022 174.134 176.094 0.104 0.000 1.028 168 V CA -1.699 60.671 62.300 0.118 0.000 0.851 168 V CB 1.458 33.376 31.823 0.157 0.000 1.000 168 V HN -0.037 nan 8.190 nan 0.000 0.456 169 P HA 0.267 nan 4.420 nan 0.000 0.271 169 P C -1.004 176.185 177.300 -0.184 0.000 1.216 169 P CA 0.139 63.110 63.100 -0.215 0.000 0.771 169 P CB 0.781 32.285 31.700 -0.327 0.000 0.864 170 F N 0.332 120.170 119.950 -0.187 0.000 2.664 170 F HA 0.742 5.285 4.527 0.027 0.000 0.317 170 F C -1.815 173.912 175.800 -0.121 0.000 1.108 170 F CA -1.679 56.259 58.000 -0.104 0.000 0.957 170 F CB 1.039 40.103 39.000 0.107 0.000 1.365 170 F HN 0.199 nan 8.300 nan 0.000 0.475 171 W N 1.477 123.019 121.300 0.403 0.000 2.529 171 W HA 0.764 5.445 4.660 0.034 0.000 0.321 171 W C -0.701 176.001 176.519 0.305 0.000 1.047 171 W CA -1.154 56.365 57.345 0.290 0.000 1.216 171 W CB 2.266 31.809 29.460 0.139 0.000 1.357 171 W HN 0.854 nan 8.180 nan 0.000 0.489 172 A N 5.216 128.360 122.820 0.539 0.000 2.252 172 A HA 0.695 5.032 4.320 0.029 0.000 0.309 172 A C -0.808 176.863 177.584 0.145 0.000 1.285 172 A CA -0.416 51.642 52.037 0.035 0.000 0.900 172 A CB 0.056 19.131 19.000 0.124 0.000 1.157 172 A HN 0.640 nan 8.150 nan 0.000 0.536 173 I N 2.571 123.173 120.570 0.054 0.000 2.389 173 I HA 0.277 4.464 4.170 0.029 0.000 0.288 173 I C 0.255 176.425 176.117 0.090 0.000 0.999 173 I CA -0.556 60.817 61.300 0.122 0.000 1.129 173 I CB 1.925 39.996 38.000 0.119 0.000 1.288 173 I HN 0.646 nan 8.210 nan 0.000 0.444 174 K N 5.238 125.626 120.400 -0.021 0.000 2.312 174 K HA 0.190 4.528 4.320 0.029 0.000 0.287 174 K C -0.433 175.922 176.600 -0.408 0.000 1.062 174 K CA -0.224 55.795 56.287 -0.446 0.000 0.934 174 K CB 0.624 32.980 32.500 -0.241 0.000 1.027 174 K HN 0.495 nan 8.250 nan 0.000 0.478 175 N N 0.771 119.167 118.700 -0.506 0.000 2.502 175 N HA 0.209 4.967 4.740 0.029 0.000 0.280 175 N C -0.795 174.386 175.510 -0.548 0.000 1.223 175 N CA -0.561 52.126 53.050 -0.606 0.000 0.966 175 N CB 1.449 39.425 38.487 -0.852 0.000 1.203 175 N HN 0.482 nan 8.380 nan 0.000 0.565 176 S N -0.330 114.984 115.700 -0.644 0.000 2.668 176 S HA 0.288 4.775 4.470 0.029 0.000 0.244 176 S C -0.674 173.745 174.600 -0.303 0.000 1.140 176 S CA -0.673 57.206 58.200 -0.536 0.000 1.134 176 S CB -0.526 62.242 63.200 -0.721 0.000 0.954 176 S HN 0.535 nan 8.310 nan 0.000 0.490 177 W N 2.042 123.094 121.300 -0.413 0.000 2.693 177 W HA 0.629 5.297 4.660 0.014 0.000 0.415 177 W C 1.046 177.472 176.519 -0.155 0.000 0.932 177 W CA -0.603 56.529 57.345 -0.356 0.000 2.200 177 W CB -0.446 28.683 29.460 -0.552 0.000 1.188 177 W HN 0.749 nan 8.180 nan 0.000 0.665 178 G N 0.573 109.399 108.800 0.043 0.000 2.746 178 G HA2 -0.240 3.737 3.960 0.029 0.000 0.685 178 G HA3 -0.240 3.737 3.960 0.029 0.000 0.685 178 G C 0.750 175.744 174.900 0.156 0.000 1.350 178 G CA -0.094 45.053 45.100 0.078 0.000 0.837 178 G HN 0.174 nan 8.290 nan 0.000 0.564 179 T N -2.885 111.750 114.554 0.135 0.000 3.088 179 T HA 0.144 4.511 4.350 0.029 0.000 0.259 179 T C 1.282 176.088 174.700 0.176 0.000 1.122 179 T CA 1.667 63.865 62.100 0.163 0.000 1.095 179 T CB 0.170 69.112 68.868 0.124 0.000 0.930 179 T HN 0.441 nan 8.240 nan 0.000 0.508 180 D N 0.006 120.511 120.400 0.175 0.000 2.347 180 D HA 0.089 4.747 4.640 0.029 0.000 0.213 180 D C -0.013 176.400 176.300 0.188 0.000 0.985 180 D CA 0.138 54.224 54.000 0.143 0.000 0.879 180 D CB 0.079 40.946 40.800 0.112 0.000 0.919 180 D HN 0.581 nan 8.370 nan 0.000 0.526 181 W N 1.544 122.914 121.300 0.117 0.000 2.376 181 W HA 0.400 5.080 4.660 0.033 0.000 0.322 181 W C 1.165 177.809 176.519 0.208 0.000 1.160 181 W CA 0.576 58.024 57.345 0.172 0.000 1.218 181 W CB 0.706 30.315 29.460 0.248 0.000 1.205 181 W HN 0.182 nan 8.180 nan 0.000 0.559 182 G N 3.500 111.689 108.800 -1.018 0.000 2.574 182 G HA2 -0.337 3.640 3.960 0.029 0.000 0.282 182 G HA3 -0.337 3.640 3.960 0.029 0.000 0.282 182 G C -0.322 174.494 174.900 -0.140 0.000 1.257 182 G CA 0.179 44.812 45.100 -0.778 0.000 0.956 182 G HN 0.694 nan 8.290 nan 0.000 0.560 183 E N 1.945 122.248 120.200 0.171 0.000 1.932 183 E HA 0.322 4.689 4.350 0.029 0.000 0.259 183 E C 0.007 176.791 176.600 0.305 0.000 1.099 183 E CA -0.286 56.245 56.400 0.218 0.000 0.970 183 E CB 0.228 30.125 29.700 0.328 0.000 1.143 183 E HN 0.420 nan 8.360 nan 0.000 0.441 184 K N 1.121 121.647 120.400 0.211 0.000 3.117 184 K HA -0.242 4.096 4.320 0.029 0.000 0.269 184 K C 0.701 177.515 176.600 0.358 0.000 1.098 184 K CA 0.882 57.316 56.287 0.244 0.000 0.785 184 K CB -2.221 30.411 32.500 0.220 0.000 1.242 184 K HN 0.940 nan 8.250 nan 0.000 0.491 185 G N -1.655 107.361 108.800 0.360 0.000 2.195 185 G HA2 -0.346 3.631 3.960 0.029 0.000 0.246 185 G HA3 -0.346 3.631 3.960 0.029 0.000 0.246 185 G C -0.086 174.953 174.900 0.231 0.000 0.984 185 G CA 0.371 45.665 45.100 0.323 0.000 0.633 185 G HN 0.313 nan 8.290 nan 0.000 0.525 186 Y N -0.804 119.715 120.300 0.365 0.000 2.457 186 Y HA 0.671 5.239 4.550 0.031 0.000 0.333 186 Y C -0.008 176.169 175.900 0.461 0.000 1.119 186 Y CA -1.194 57.094 58.100 0.314 0.000 1.143 186 Y CB 1.437 39.990 38.460 0.155 0.000 1.230 186 Y HN 0.171 nan 8.280 nan 0.000 0.469 187 Y N 2.370 122.817 120.300 0.244 0.000 2.341 187 Y HA 0.458 5.027 4.550 0.032 0.000 0.338 187 Y C -1.859 173.969 175.900 -0.120 0.000 0.965 187 Y CA -1.818 56.283 58.100 0.002 0.000 1.108 187 Y CB 0.511 38.967 38.460 -0.008 0.000 1.180 187 Y HN 0.494 nan 8.280 nan 0.000 0.458 188 Y N 6.851 126.932 120.300 -0.365 0.000 2.331 188 Y HA 0.532 5.100 4.550 0.030 0.000 0.338 188 Y C -0.876 174.718 175.900 -0.510 0.000 0.976 188 Y CA -0.719 57.220 58.100 -0.267 0.000 1.137 188 Y CB 1.507 39.847 38.460 -0.200 0.000 1.172 188 Y HN 0.611 nan 8.280 nan 0.000 0.478 189 L N 3.632 124.752 121.223 -0.171 0.000 2.362 189 L HA 0.431 4.788 4.340 0.029 0.000 0.271 189 L C -0.269 176.734 176.870 0.221 0.000 1.002 189 L CA -0.717 54.067 54.840 -0.094 0.000 0.818 189 L CB 1.187 43.195 42.059 -0.086 0.000 1.298 189 L HN 0.635 nan 8.230 nan 0.000 0.420 190 H N 4.299 123.451 119.070 0.137 0.000 3.064 190 H HA 0.069 4.642 4.556 0.027 0.000 0.329 190 H C -0.703 174.719 175.328 0.157 0.000 1.020 190 H CA 0.529 56.663 56.048 0.142 0.000 1.402 190 H CB 0.572 30.402 29.762 0.112 0.000 1.379 190 H HN 0.663 nan 8.280 nan 0.000 0.594 191 R N 2.591 122.762 120.500 -0.548 0.000 2.445 191 R HA 0.365 4.722 4.340 0.029 0.000 0.308 191 R C 0.378 176.389 176.300 -0.483 0.000 0.961 191 R CA 0.265 56.053 56.100 -0.521 0.000 0.862 191 R CB 0.788 30.481 30.300 -1.011 0.000 1.144 191 R HN 0.938 nan 8.270 nan 0.000 0.447 192 G N 1.984 110.716 108.800 -0.113 0.000 2.192 192 G HA2 -0.255 3.722 3.960 0.029 0.000 0.193 192 G HA3 -0.255 3.722 3.960 0.029 0.000 0.193 192 G C -0.293 174.685 174.900 0.130 0.000 0.999 192 G CA 0.105 45.191 45.100 -0.023 0.000 0.659 192 G HN 0.829 nan 8.290 nan 0.000 0.503 199 A N -0.230 122.723 122.820 0.222 0.000 2.566 199 A HA 0.417 4.754 4.320 0.029 0.000 0.245 199 A C 1.761 179.461 177.584 0.194 0.000 1.056 199 A CA 0.996 53.165 52.037 0.219 0.000 0.757 199 A CB -0.616 18.555 19.000 0.285 0.000 0.979 199 A HN 1.602 nan 8.150 nan 0.000 0.508 200 c N 1.081 119.786 118.600 0.175 0.000 4.233 200 c HA -0.165 4.422 4.570 0.029 0.000 0.292 200 c C 1.769 175.931 174.090 0.119 0.000 1.469 200 c CA 0.941 57.370 56.329 0.167 0.000 2.013 200 c CB -2.414 40.230 42.510 0.225 0.000 1.282 200 c HN 2.804 nan 8.230 nan 0.000 0.796 201 G N -1.017 107.841 108.800 0.097 0.000 2.179 201 G HA2 -0.256 3.722 3.960 0.029 0.000 0.257 201 G HA3 -0.256 3.722 3.960 0.029 0.000 0.257 201 G C 0.712 175.632 174.900 0.032 0.000 1.010 201 G CA 0.747 45.884 45.100 0.060 0.000 0.736 201 G HN 1.554 nan 8.290 nan 0.000 0.513 202 V N 0.734 120.671 119.914 0.039 0.000 2.568 202 V HA -0.166 3.972 4.120 0.029 0.000 0.253 202 V C 2.183 178.207 176.094 -0.117 0.000 1.072 202 V CA 2.972 65.246 62.300 -0.043 0.000 1.084 202 V CB -0.361 31.430 31.823 -0.053 0.000 0.676 202 V HN 0.917 nan 8.190 nan 0.000 0.469 203 N N -1.279 117.390 118.700 -0.052 0.000 2.280 203 N HA -0.058 4.700 4.740 0.029 0.000 0.192 203 N C 1.429 176.910 175.510 -0.048 0.000 1.109 203 N CA 0.766 53.777 53.050 -0.064 0.000 0.855 203 N CB -0.054 38.447 38.487 0.022 0.000 0.974 203 N HN 0.524 nan 8.380 nan 0.000 0.482 204 T N -2.014 112.522 114.554 -0.031 0.000 3.023 204 T HA 0.107 4.474 4.350 0.029 0.000 0.266 204 T C 0.970 175.648 174.700 -0.037 0.000 1.093 204 T CA 0.437 62.523 62.100 -0.023 0.000 1.129 204 T CB -0.159 68.707 68.868 -0.004 0.000 0.899 204 T HN 0.193 nan 8.240 nan 0.000 0.491 205 M N 1.465 121.034 119.600 -0.053 0.000 3.402 205 M HA 0.546 5.043 4.480 0.029 0.000 0.372 205 M C -0.287 175.968 176.300 -0.075 0.000 1.610 205 M CA -0.631 54.638 55.300 -0.052 0.000 0.650 205 M CB 1.271 33.852 32.600 -0.033 0.000 1.421 205 M HN 0.223 nan 8.290 nan 0.000 0.493 206 A N 1.441 124.194 122.820 -0.113 0.000 2.363 206 A HA 0.776 5.113 4.320 0.029 0.000 0.270 206 A C 0.352 177.839 177.584 -0.162 0.000 1.121 206 A CA -0.101 51.838 52.037 -0.163 0.000 0.800 206 A CB 0.412 19.275 19.000 -0.227 0.000 1.052 206 A HN 0.622 nan 8.150 nan 0.000 0.493 207 S N 0.637 116.251 115.700 -0.143 0.000 2.625 207 S HA 0.838 5.326 4.470 0.029 0.000 0.271 207 S C -0.631 173.901 174.600 -0.114 0.000 1.161 207 S CA -0.090 58.045 58.200 -0.108 0.000 0.820 207 S CB 1.466 64.727 63.200 0.100 0.000 1.137 207 S HN 1.826 nan 8.310 nan 0.000 0.470 208 S N -0.341 115.258 115.700 -0.168 0.000 2.537 208 S HA 0.729 5.216 4.470 0.029 0.000 0.271 208 S C -0.488 173.907 174.600 -0.342 0.000 1.148 208 S CA -0.188 57.940 58.200 -0.121 0.000 0.868 208 S CB 1.141 64.326 63.200 -0.025 0.000 1.115 208 S HN 1.749 nan 8.310 nan 0.000 0.461 209 A N 2.177 124.820 122.820 -0.295 0.000 2.313 209 A HA 0.685 5.023 4.320 0.029 0.000 0.261 209 A C -0.495 177.033 177.584 -0.093 0.000 1.090 209 A CA -0.338 51.486 52.037 -0.356 0.000 0.807 209 A CB 0.354 19.312 19.000 -0.071 0.000 1.055 209 A HN 0.956 nan 8.150 nan 0.000 0.492 210 V N 1.759 121.638 119.914 -0.059 0.000 2.378 210 V HA 0.361 4.499 4.120 0.029 0.000 0.288 210 V C -0.566 175.570 176.094 0.070 0.000 1.016 210 V CA -0.356 61.958 62.300 0.023 0.000 0.840 210 V CB 1.373 33.206 31.823 0.015 0.000 0.994 210 V HN 0.571 nan 8.190 nan 0.000 0.431 211 V N 4.957 124.917 119.914 0.076 0.000 2.284 211 V HA 0.634 4.771 4.120 0.029 0.000 0.274 211 V C -0.478 175.644 176.094 0.047 0.000 1.023 211 V CA -0.037 62.327 62.300 0.106 0.000 0.808 211 V CB 0.467 32.351 31.823 0.102 0.000 1.035 211 V HN 1.097 nan 8.190 nan 0.000 0.445 212 D N 0.000 120.455 120.400 0.091 0.000 6.856 212 D HA 0.000 4.657 4.640 0.029 0.000 0.175 212 D CA 0.000 54.030 54.000 0.051 0.000 0.868 212 D CB 0.000 40.787 40.800 -0.022 0.000 0.688 212 D HN 0.000 nan 8.370 nan 0.000 0.683