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 1pu5_1_A DATA FIRST_RESID 1 DATA SEQUENCE HMSSFSWDNc DEGKDPAVIR SLTLEPDPIV VPGNVTLSVV GSTSVPLSSP DATA SEQUENCE LKVDLVLEKE VAGLWIKIPc TDYIGScTFE HFcDVLDMLI PTGEPcPEPL DATA SEQUENCE RTYGLPcHcP FKEGTYSLPK SEFVVPDLEL PSWLTTGNYR IESVLSSSGK DATA SEQUENCE RLGcIKIAAS LKGI 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.336 175.328 0.013 0.000 0.993 1 H CA 0.000 56.049 56.048 0.001 0.000 1.023 1 H CB 0.000 29.769 29.762 0.011 0.000 1.292 2 M N 1.592 121.295 119.600 0.172 0.000 2.290 2 M HA 0.083 4.564 4.480 0.001 0.000 0.356 2 M C 0.517 176.891 176.300 0.123 0.000 1.448 2 M CA 0.826 56.197 55.300 0.119 0.000 0.993 2 M CB 0.047 32.710 32.600 0.106 0.000 1.934 2 M HN 0.470 nan 8.290 nan 0.000 0.461 3 S N 2.000 117.776 115.700 0.127 0.000 2.738 3 S HA 0.818 5.289 4.470 0.001 0.000 0.284 3 S C -0.404 174.277 174.600 0.135 0.000 1.146 3 S CA -0.417 57.861 58.200 0.130 0.000 0.997 3 S CB 0.714 64.007 63.200 0.155 0.000 1.081 3 S HN 0.852 nan 8.310 nan 0.000 0.553 4 S N 0.661 116.436 115.700 0.125 0.000 2.739 4 S HA 0.648 5.119 4.470 0.001 0.000 0.306 4 S C -0.562 174.148 174.600 0.183 0.000 1.115 4 S CA -0.704 57.586 58.200 0.151 0.000 0.985 4 S CB 0.621 63.894 63.200 0.123 0.000 1.133 4 S HN 0.598 nan 8.310 nan 0.000 0.541 5 F N 2.505 122.508 119.950 0.088 0.000 2.529 5 F HA 0.501 5.029 4.527 0.001 0.000 0.365 5 F C 0.376 176.240 175.800 0.106 0.000 1.102 5 F CA 0.718 58.780 58.000 0.104 0.000 1.271 5 F CB 0.329 39.392 39.000 0.104 0.000 1.120 5 F HN 0.947 nan 8.300 nan 0.000 0.579 6 S N 6.363 121.548 115.700 -0.859 0.000 2.587 6 S HA 0.710 5.181 4.470 0.001 0.000 0.269 6 S C -1.478 172.743 174.600 -0.632 0.000 1.154 6 S CA -0.872 56.931 58.200 -0.660 0.000 0.824 6 S CB 1.835 64.853 63.200 -0.303 0.000 1.118 6 S HN 1.204 nan 8.310 nan 0.000 0.462 7 W N 0.975 121.978 121.300 -0.495 0.000 3.059 7 W HA 0.792 5.452 4.660 0.001 0.000 0.329 7 W C -2.364 174.049 176.519 -0.177 0.000 1.246 7 W CA -0.478 56.676 57.345 -0.319 0.000 1.190 7 W CB 0.638 29.935 29.460 -0.272 0.000 1.423 7 W HN 0.896 nan 8.180 nan 0.000 0.571 8 D N 0.553 120.930 120.400 -0.038 0.000 2.683 8 D HA 0.207 4.848 4.640 0.001 0.000 0.246 8 D C -1.144 175.235 176.300 0.131 0.000 1.238 8 D CA -0.417 53.448 54.000 -0.225 0.000 0.759 8 D CB 1.689 42.304 40.800 -0.309 0.000 1.349 8 D HN 0.312 nan 8.370 nan 0.000 0.426 9 N N 0.542 119.316 118.700 0.122 0.000 2.525 9 N HA 0.123 4.864 4.740 0.001 0.000 0.271 9 N C 0.932 176.454 175.510 0.021 0.000 1.194 9 N CA -0.139 52.982 53.050 0.119 0.000 0.964 9 N CB 1.096 39.654 38.487 0.118 0.000 1.126 9 N HN 0.460 nan 8.380 nan 0.000 0.452 10 c N -0.449 118.157 118.600 0.009 0.000 2.464 10 c HA 0.000 4.571 4.570 0.001 0.000 0.278 10 c C 0.979 175.056 174.090 -0.022 0.000 1.375 10 c CA 0.393 56.710 56.329 -0.020 0.000 1.761 10 c CB -0.702 41.793 42.510 -0.026 0.000 1.944 10 c HN 0.717 nan 8.230 nan 0.000 0.509 11 D N -0.232 120.163 120.400 -0.009 0.000 2.978 11 D HA 0.060 4.700 4.640 0.001 0.000 0.268 11 D C 1.118 177.420 176.300 0.002 0.000 1.252 11 D CA -0.034 53.960 54.000 -0.009 0.000 0.771 11 D CB 0.023 40.816 40.800 -0.011 0.000 1.361 11 D HN 0.573 nan 8.370 nan 0.000 0.558 12 E N 0.069 120.273 120.200 0.006 0.000 2.219 12 E HA -0.170 4.181 4.350 0.001 0.000 0.198 12 E C 1.506 178.115 176.600 0.015 0.000 0.998 12 E CA 1.348 57.760 56.400 0.020 0.000 0.818 12 E CB -0.114 29.597 29.700 0.019 0.000 0.741 12 E HN 0.326 nan 8.360 nan 0.000 0.477 13 G N 0.482 109.284 108.800 0.004 0.000 2.813 13 G HA2 -0.061 3.900 3.960 0.001 0.000 0.209 13 G HA3 -0.061 3.900 3.960 0.001 0.000 0.209 13 G C 1.328 176.232 174.900 0.006 0.000 1.150 13 G CA 0.219 45.322 45.100 0.005 0.000 0.785 13 G HN 0.147 nan 8.290 nan 0.000 0.535 14 K N -0.322 120.081 120.400 0.006 0.000 2.504 14 K HA 0.107 4.428 4.320 0.001 0.000 0.203 14 K C -0.577 176.028 176.600 0.009 0.000 1.350 14 K CA -0.319 55.971 56.287 0.006 0.000 0.953 14 K CB 0.738 33.239 32.500 0.001 0.000 1.243 14 K HN 0.057 nan 8.250 nan 0.000 0.534 15 D N 3.595 124.002 120.400 0.010 0.000 2.390 15 D HA 0.026 4.667 4.640 0.001 0.000 0.249 15 D C -1.484 174.827 176.300 0.019 0.000 1.144 15 D CA -1.477 52.530 54.000 0.012 0.000 0.880 15 D CB 1.212 42.017 40.800 0.009 0.000 1.182 15 D HN 0.005 nan 8.370 nan 0.000 0.451 16 P HA -0.051 nan 4.420 nan 0.000 0.221 16 P C -0.131 177.189 177.300 0.034 0.000 1.150 16 P CA 0.555 63.672 63.100 0.029 0.000 0.800 16 P CB 0.520 32.239 31.700 0.031 0.000 0.787 17 A N 0.804 123.638 122.820 0.024 0.000 2.287 17 A HA 0.588 4.909 4.320 0.001 0.000 0.317 17 A C -0.196 177.397 177.584 0.016 0.000 1.220 17 A CA -0.528 51.520 52.037 0.019 0.000 0.835 17 A CB 1.173 20.171 19.000 -0.004 0.000 1.180 17 A HN 0.030 nan 8.150 nan 0.000 0.500 18 V N 0.512 120.442 119.914 0.027 0.000 3.049 18 V HA 0.662 4.783 4.120 0.001 0.000 0.309 18 V C -0.804 175.310 176.094 0.034 0.000 1.148 18 V CA -1.103 61.224 62.300 0.044 0.000 0.990 18 V CB 1.682 33.546 31.823 0.069 0.000 1.039 18 V HN 0.613 nan 8.190 nan 0.000 0.430 19 I N 3.718 124.315 120.570 0.045 0.000 2.395 19 I HA 0.537 4.708 4.170 0.001 0.000 0.289 19 I C 1.159 177.314 176.117 0.064 0.000 1.023 19 I CA -0.149 61.111 61.300 -0.068 0.000 1.350 19 I CB 1.676 39.489 38.000 -0.312 0.000 1.409 19 I HN 0.793 nan 8.210 nan 0.000 0.507 20 R N 3.347 123.859 120.500 0.021 0.000 2.128 20 R HA 0.133 4.474 4.340 0.001 0.000 0.211 20 R C 0.354 176.773 176.300 0.198 0.000 1.067 20 R CA 0.460 56.642 56.100 0.136 0.000 1.010 20 R CB -0.201 30.143 30.300 0.075 0.000 0.922 20 R HN 0.750 nan 8.270 nan 0.000 0.457 21 S N -0.372 115.318 115.700 -0.016 0.000 2.550 21 S HA 0.652 5.123 4.470 0.001 0.000 0.270 21 S C -1.254 173.152 174.600 -0.324 0.000 1.145 21 S CA -0.979 57.236 58.200 0.025 0.000 0.852 21 S CB 2.133 65.386 63.200 0.089 0.000 1.119 21 S HN 0.034 nan 8.310 nan 0.000 0.465 22 L N 1.364 122.397 121.223 -0.316 0.000 2.565 22 L HA 0.818 5.159 4.340 0.001 0.000 0.261 22 L C -0.987 175.879 176.870 -0.007 0.000 0.932 22 L CA 0.244 54.843 54.840 -0.403 0.000 0.878 22 L CB 2.102 43.554 42.059 -1.010 0.000 1.333 22 L HN 1.209 nan 8.230 nan 0.000 0.409 23 T N 2.412 116.934 114.554 -0.055 0.000 2.893 23 T HA 0.787 5.138 4.350 0.001 0.000 0.293 23 T C -1.455 173.041 174.700 -0.340 0.000 1.027 23 T CA -0.644 61.407 62.100 -0.081 0.000 0.988 23 T CB 1.682 70.532 68.868 -0.030 0.000 1.043 23 T HN 0.771 nan 8.240 nan 0.000 0.461 24 L N 1.541 122.330 121.223 -0.723 0.000 2.482 24 L HA 0.671 5.012 4.340 0.001 0.000 0.269 24 L C -1.108 175.463 176.870 -0.498 0.000 0.967 24 L CA -0.316 54.117 54.840 -0.678 0.000 0.851 24 L CB 1.608 43.052 42.059 -1.026 0.000 1.242 24 L HN 0.942 nan 8.230 nan 0.000 0.404 25 E N 5.997 126.052 120.200 -0.240 0.000 2.343 25 E HA 0.615 4.965 4.350 0.001 0.000 0.270 25 E C -2.673 173.882 176.600 -0.075 0.000 0.895 25 E CA -1.936 54.384 56.400 -0.134 0.000 0.767 25 E CB 2.233 31.884 29.700 -0.082 0.000 1.248 25 E HN 0.413 nan 8.360 nan 0.000 0.440 26 P HA 0.132 nan 4.420 nan 0.000 0.279 26 P C -0.917 176.372 177.300 -0.019 0.000 1.282 26 P CA -0.196 62.889 63.100 -0.025 0.000 0.788 26 P CB 0.696 32.395 31.700 -0.002 0.000 1.139 27 D N 0.286 120.696 120.400 0.016 0.000 2.473 27 D HA 0.331 4.972 4.640 0.001 0.000 0.253 27 D C -2.002 174.339 176.300 0.068 0.000 1.233 27 D CA -1.965 52.071 54.000 0.059 0.000 0.908 27 D CB 0.327 41.185 40.800 0.096 0.000 1.170 27 D HN 0.195 nan 8.370 nan 0.000 0.558 28 P HA 0.326 nan 4.420 nan 0.000 0.274 28 P C 0.005 177.335 177.300 0.051 0.000 1.246 28 P CA -0.451 62.699 63.100 0.082 0.000 0.795 28 P CB 1.075 32.831 31.700 0.092 0.000 1.006 29 I N 0.707 121.305 120.570 0.047 0.000 2.452 29 I HA 0.055 4.226 4.170 0.001 0.000 0.287 29 I C 0.357 176.487 176.117 0.020 0.000 1.079 29 I CA -0.562 60.748 61.300 0.015 0.000 1.387 29 I CB 0.789 38.786 38.000 -0.004 0.000 1.404 29 I HN 0.017 nan 8.210 nan 0.000 0.522 30 V N 7.928 127.851 119.914 0.016 0.000 2.530 30 V HA 0.237 4.358 4.120 0.001 0.000 0.282 30 V C 0.192 176.292 176.094 0.010 0.000 1.048 30 V CA -0.388 61.923 62.300 0.019 0.000 0.997 30 V CB 1.390 33.225 31.823 0.019 0.000 0.987 30 V HN 0.397 nan 8.190 nan 0.000 0.477 31 V N 7.063 126.983 119.914 0.011 0.000 2.588 31 V HA 0.433 4.554 4.120 0.001 0.000 0.304 31 V C -2.396 173.703 176.094 0.008 0.000 1.042 31 V CA -1.819 60.481 62.300 0.001 0.000 0.877 31 V CB 2.067 33.882 31.823 -0.012 0.000 0.996 31 V HN 0.726 nan 8.190 nan 0.000 0.425 32 P HA 0.697 nan 4.420 nan 0.000 0.276 32 P C 0.180 177.484 177.300 0.006 0.000 1.261 32 P CA 0.150 63.252 63.100 0.003 0.000 0.800 32 P CB 1.118 32.821 31.700 0.004 0.000 1.066 33 G N -0.008 108.796 108.800 0.006 0.000 2.345 33 G HA2 0.135 4.096 3.960 0.001 0.000 0.285 33 G HA3 0.135 4.096 3.960 0.001 0.000 0.285 33 G C -1.826 173.082 174.900 0.013 0.000 1.297 33 G CA -0.625 44.480 45.100 0.009 0.000 0.875 33 G HN 0.441 nan 8.290 nan 0.000 0.506 34 N N -0.624 118.084 118.700 0.014 0.000 2.404 34 N HA 0.737 5.478 4.740 0.001 0.000 0.297 34 N C -0.323 175.202 175.510 0.025 0.000 1.163 34 N CA -0.159 52.907 53.050 0.026 0.000 0.864 34 N CB 2.145 40.643 38.487 0.019 0.000 1.247 34 N HN 1.176 nan 8.380 nan 0.000 0.510 35 V N -2.113 117.832 119.914 0.052 0.000 2.823 35 V HA 0.699 4.820 4.120 0.001 0.000 0.312 35 V C -0.158 175.984 176.094 0.080 0.000 1.072 35 V CA -0.603 61.717 62.300 0.033 0.000 0.937 35 V CB 1.627 33.452 31.823 0.004 0.000 1.013 35 V HN 0.534 nan 8.190 nan 0.000 0.430 36 T N 5.696 120.265 114.554 0.026 0.000 2.779 36 T HA 0.729 5.080 4.350 0.001 0.000 0.280 36 T C -0.644 174.063 174.700 0.010 0.000 0.987 36 T CA -0.163 61.962 62.100 0.041 0.000 0.966 36 T CB 1.093 69.959 68.868 -0.004 0.000 0.933 36 T HN 1.012 nan 8.240 nan 0.000 0.442 37 L N 3.092 124.368 121.223 0.090 0.000 2.401 37 L HA 0.896 5.237 4.340 0.001 0.000 0.266 37 L C -0.515 176.365 176.870 0.017 0.000 0.991 37 L CA -0.273 54.571 54.840 0.006 0.000 0.818 37 L CB 2.209 44.251 42.059 -0.028 0.000 1.321 37 L HN 0.659 nan 8.230 nan 0.000 0.413 38 S N 3.437 119.102 115.700 -0.058 0.000 2.549 38 S HA 0.919 5.389 4.470 0.001 0.000 0.280 38 S C -1.302 173.233 174.600 -0.109 0.000 1.109 38 S CA -0.466 57.690 58.200 -0.073 0.000 0.905 38 S CB 1.866 65.022 63.200 -0.073 0.000 1.081 38 S HN 1.301 nan 8.310 nan 0.000 0.477 39 V N 1.799 121.645 119.914 -0.114 0.000 3.000 39 V HA 0.729 4.850 4.120 0.001 0.000 0.300 39 V C -1.901 174.128 176.094 -0.108 0.000 1.251 39 V CA -0.410 61.800 62.300 -0.149 0.000 0.972 39 V CB 1.975 33.693 31.823 -0.176 0.000 1.065 39 V HN 1.065 nan 8.190 nan 0.000 0.431 40 V N 5.171 125.019 119.914 -0.110 0.000 2.577 40 V HA 0.984 5.105 4.120 0.001 0.000 0.303 40 V C 0.425 176.488 176.094 -0.050 0.000 1.042 40 V CA 0.357 62.628 62.300 -0.049 0.000 0.872 40 V CB 1.516 33.323 31.823 -0.025 0.000 0.998 40 V HN 1.254 nan 8.190 nan 0.000 0.423 41 G N 2.404 111.209 108.800 0.008 0.000 2.672 41 G HA2 0.838 4.799 3.960 0.001 0.000 0.292 41 G HA3 0.838 4.799 3.960 0.001 0.000 0.292 41 G C -0.938 174.024 174.900 0.103 0.000 1.375 41 G CA -0.235 44.876 45.100 0.018 0.000 0.890 41 G HN 1.006 nan 8.290 nan 0.000 0.476 42 S N -1.449 114.305 115.700 0.090 0.000 2.579 42 S HA 0.840 5.311 4.470 0.001 0.000 0.272 42 S C -1.004 173.661 174.600 0.107 0.000 1.141 42 S CA -0.679 57.596 58.200 0.124 0.000 0.843 42 S CB 2.182 65.425 63.200 0.072 0.000 1.122 42 S HN 1.153 nan 8.310 nan 0.000 0.468 43 T N 0.213 114.849 114.554 0.136 0.000 2.971 43 T HA 0.529 4.880 4.350 0.001 0.000 0.304 43 T C 0.644 175.403 174.700 0.099 0.000 1.038 43 T CA 0.018 62.181 62.100 0.105 0.000 1.007 43 T CB 1.397 70.330 68.868 0.109 0.000 1.055 43 T HN 1.119 nan 8.240 nan 0.000 0.451 44 S N 2.773 118.515 115.700 0.070 0.000 2.593 44 S HA 0.322 4.793 4.470 0.001 0.000 0.217 44 S C 0.677 175.314 174.600 0.061 0.000 0.966 44 S CA 0.313 58.548 58.200 0.058 0.000 0.914 44 S CB -0.552 62.673 63.200 0.042 0.000 0.776 44 S HN 1.034 nan 8.310 nan 0.000 0.523 45 V N -3.220 116.737 119.914 0.072 0.000 3.040 45 V HA 0.748 4.869 4.120 0.001 0.000 0.312 45 V C -3.473 172.679 176.094 0.097 0.000 1.115 45 V CA -3.088 59.255 62.300 0.071 0.000 0.998 45 V CB 1.465 33.322 31.823 0.056 0.000 1.042 45 V HN -0.137 nan 8.190 nan 0.000 0.433 46 P HA 0.431 nan 4.420 nan 0.000 0.275 46 P C -0.907 176.469 177.300 0.128 0.000 1.227 46 P CA -0.048 63.125 63.100 0.122 0.000 0.781 46 P CB 0.442 32.198 31.700 0.093 0.000 0.906 47 L N 2.594 123.927 121.223 0.182 0.000 2.276 47 L HA 0.490 4.830 4.340 0.001 0.000 0.286 47 L C 0.475 177.471 176.870 0.210 0.000 1.024 47 L CA -0.121 54.840 54.840 0.201 0.000 0.826 47 L CB 0.765 42.972 42.059 0.246 0.000 1.211 47 L HN 0.469 nan 8.230 nan 0.000 0.422 48 S N 0.579 116.364 115.700 0.142 0.000 2.685 48 S HA 0.595 5.066 4.470 0.001 0.000 0.282 48 S C -0.285 174.378 174.600 0.105 0.000 1.159 48 S CA -0.824 57.438 58.200 0.104 0.000 0.833 48 S CB 1.706 64.945 63.200 0.065 0.000 1.151 48 S HN 0.513 nan 8.310 nan 0.000 0.485 49 S N 1.383 117.138 115.700 0.093 0.000 2.568 49 S HA 0.426 4.896 4.470 0.001 0.000 0.282 49 S C -2.355 172.302 174.600 0.095 0.000 1.338 49 S CA -0.645 57.623 58.200 0.113 0.000 1.045 49 S CB -0.556 62.715 63.200 0.119 0.000 0.873 49 S HN 0.740 nan 8.310 nan 0.000 0.516 50 P HA 0.361 nan 4.420 nan 0.000 0.287 50 P C -1.300 176.032 177.300 0.053 0.000 1.281 50 P CA -0.639 62.519 63.100 0.097 0.000 0.781 50 P CB 0.866 32.596 31.700 0.050 0.000 0.903 51 L N 3.617 124.898 121.223 0.097 0.000 2.280 51 L HA 0.448 4.789 4.340 0.001 0.000 0.287 51 L C 0.102 177.038 176.870 0.110 0.000 1.023 51 L CA -0.464 54.449 54.840 0.123 0.000 0.819 51 L CB 0.861 43.057 42.059 0.228 0.000 1.212 51 L HN 0.307 nan 8.230 nan 0.000 0.420 52 K N 4.039 124.461 120.400 0.036 0.000 2.206 52 K HA 0.691 5.011 4.320 0.001 0.000 0.264 52 K C -1.647 174.948 176.600 -0.008 0.000 0.967 52 K CA -0.644 55.652 56.287 0.015 0.000 0.844 52 K CB 1.501 33.976 32.500 -0.042 0.000 1.099 52 K HN 0.469 nan 8.250 nan 0.000 0.441 53 V N 3.588 123.503 119.914 0.001 0.000 2.487 53 V HA 0.231 4.352 4.120 0.001 0.000 0.298 53 V C -1.176 174.855 176.094 -0.105 0.000 1.028 53 V CA -0.763 61.480 62.300 -0.095 0.000 0.860 53 V CB 1.745 33.435 31.823 -0.223 0.000 0.991 53 V HN 0.853 nan 8.190 nan 0.000 0.427 54 D N 3.984 124.309 120.400 -0.126 0.000 2.492 54 D HA 0.674 5.315 4.640 0.001 0.000 0.248 54 D C -0.939 175.277 176.300 -0.139 0.000 1.101 54 D CA -0.178 53.735 54.000 -0.144 0.000 0.840 54 D CB 1.379 42.117 40.800 -0.103 0.000 1.209 54 D HN 0.372 nan 8.370 nan 0.000 0.524 55 L N 2.612 123.735 121.223 -0.167 0.000 2.346 55 L HA 0.715 5.056 4.340 0.001 0.000 0.274 55 L C -0.782 176.030 176.870 -0.096 0.000 1.007 55 L CA -1.187 53.582 54.840 -0.119 0.000 0.818 55 L CB 2.062 44.053 42.059 -0.114 0.000 1.284 55 L HN 0.086 nan 8.230 nan 0.000 0.424 56 V N 3.636 123.512 119.914 -0.064 0.000 2.409 56 V HA 0.371 4.492 4.120 0.001 0.000 0.290 56 V C -0.682 175.403 176.094 -0.016 0.000 1.017 56 V CA -0.416 61.857 62.300 -0.045 0.000 0.841 56 V CB 1.979 33.772 31.823 -0.049 0.000 1.003 56 V HN 0.439 nan 8.190 nan 0.000 0.426 57 L N 5.369 126.600 121.223 0.015 0.000 2.296 57 L HA 0.724 5.065 4.340 0.001 0.000 0.286 57 L C -0.256 176.686 176.870 0.119 0.000 1.023 57 L CA 0.390 55.272 54.840 0.071 0.000 0.812 57 L CB 1.495 43.599 42.059 0.076 0.000 1.223 57 L HN 0.706 nan 8.230 nan 0.000 0.421 58 E N 3.781 124.092 120.200 0.185 0.000 2.317 58 E HA 0.466 4.817 4.350 0.001 0.000 0.270 58 E C -1.513 175.313 176.600 0.377 0.000 0.885 58 E CA -0.990 55.565 56.400 0.259 0.000 0.760 58 E CB 2.470 32.328 29.700 0.263 0.000 1.227 58 E HN 0.440 nan 8.360 nan 0.000 0.434 59 K N 1.910 122.437 120.400 0.212 0.000 2.345 59 K HA 0.220 4.541 4.320 0.001 0.000 0.255 59 K C -1.012 175.409 176.600 -0.300 0.000 0.934 59 K CA -0.540 55.640 56.287 -0.179 0.000 0.801 59 K CB 1.657 33.966 32.500 -0.317 0.000 1.137 59 K HN 0.513 nan 8.250 nan 0.000 0.424 60 E N 3.291 123.041 120.200 -0.750 0.000 2.259 60 E HA 0.201 4.552 4.350 0.001 0.000 0.281 60 E C -1.361 174.880 176.600 -0.599 0.000 1.037 60 E CA -0.573 55.158 56.400 -1.114 0.000 0.854 60 E CB 1.030 29.784 29.700 -1.576 0.000 1.051 60 E HN 0.282 nan 8.360 nan 0.000 0.409 61 V N 3.852 123.498 119.914 -0.446 0.000 2.482 61 V HA 0.390 4.511 4.120 0.001 0.000 0.295 61 V C 0.015 175.977 176.094 -0.221 0.000 1.026 61 V CA -0.228 61.915 62.300 -0.261 0.000 0.856 61 V CB 1.227 32.952 31.823 -0.163 0.000 1.001 61 V HN 0.938 nan 8.190 nan 0.000 0.424 62 A N 4.002 126.712 122.820 -0.184 0.000 2.511 62 A HA 0.047 4.367 4.320 0.001 0.000 0.297 62 A C 1.828 179.313 177.584 -0.165 0.000 1.476 62 A CA 1.498 53.448 52.037 -0.145 0.000 0.757 62 A CB -1.444 17.500 19.000 -0.094 0.000 1.072 62 A HN 2.690 nan 8.150 nan 0.000 0.413 63 G N -2.716 105.944 108.800 -0.233 0.000 2.212 63 G HA2 -0.242 3.719 3.960 0.001 0.000 0.266 63 G HA3 -0.242 3.719 3.960 0.001 0.000 0.266 63 G C 0.129 174.887 174.900 -0.236 0.000 0.978 63 G CA 0.705 45.674 45.100 -0.219 0.000 0.632 63 G HN 1.527 nan 8.290 nan 0.000 0.537 64 L N -0.747 120.323 121.223 -0.255 0.000 2.317 64 L HA 0.645 4.986 4.340 0.001 0.000 0.281 64 L C -0.080 176.627 176.870 -0.271 0.000 1.024 64 L CA -1.141 53.597 54.840 -0.169 0.000 0.810 64 L CB 1.115 43.123 42.059 -0.085 0.000 1.240 64 L HN 0.130 nan 8.230 nan 0.000 0.427 65 W N 4.977 126.252 121.300 -0.041 0.000 2.308 65 W HA 0.524 5.185 4.660 0.001 0.000 0.311 65 W C -0.035 176.462 176.519 -0.037 0.000 1.088 65 W CA -0.424 56.894 57.345 -0.046 0.000 1.309 65 W CB 1.182 30.620 29.460 -0.036 0.000 1.229 65 W HN 0.289 nan 8.180 nan 0.000 0.427 66 I N 1.504 122.163 120.570 0.149 0.000 2.404 66 I HA 0.459 4.630 4.170 0.001 0.000 0.293 66 I C -0.108 176.076 176.117 0.111 0.000 0.992 66 I CA -1.119 60.239 61.300 0.096 0.000 1.149 66 I CB 1.305 39.322 38.000 0.029 0.000 1.315 66 I HN 0.229 nan 8.210 nan 0.000 0.446 67 K N 6.897 127.348 120.400 0.085 0.000 2.412 67 K HA 0.369 4.690 4.320 0.001 0.000 0.281 67 K C -0.867 175.767 176.600 0.057 0.000 1.027 67 K CA -0.255 56.073 56.287 0.068 0.000 0.989 67 K CB 0.517 33.039 32.500 0.038 0.000 0.935 67 K HN 0.727 nan 8.250 nan 0.000 0.475 68 I N 8.129 128.740 120.570 0.068 0.000 2.331 68 I HA 0.231 4.402 4.170 0.001 0.000 0.292 68 I C -1.732 174.403 176.117 0.030 0.000 0.998 68 I CA -2.423 58.913 61.300 0.060 0.000 1.267 68 I CB 1.388 39.445 38.000 0.096 0.000 1.386 68 I HN 0.605 nan 8.210 nan 0.000 0.476 69 P HA -0.001 nan 4.420 nan 0.000 0.274 69 P C -0.605 176.690 177.300 -0.008 0.000 1.246 69 P CA -0.523 62.575 63.100 -0.003 0.000 0.795 69 P CB 1.049 32.748 31.700 -0.002 0.000 1.006 70 c N 1.691 120.271 118.600 -0.033 0.000 2.499 70 c HA 0.510 5.081 4.570 0.001 0.000 0.386 70 c C -0.183 173.894 174.090 -0.022 0.000 1.293 70 c CA 0.599 56.902 56.329 -0.042 0.000 1.884 70 c CB -1.438 41.008 42.510 -0.107 0.000 2.509 70 c HN 0.590 nan 8.230 nan 0.000 0.566 71 T N 4.555 119.113 114.554 0.007 0.000 3.143 71 T HA 0.272 4.623 4.350 0.001 0.000 0.312 71 T C -0.594 174.142 174.700 0.059 0.000 0.986 71 T CA -0.230 61.882 62.100 0.020 0.000 1.024 71 T CB 1.059 69.943 68.868 0.026 0.000 1.030 71 T HN 0.815 nan 8.240 nan 0.000 0.448 72 D N 1.771 122.204 120.400 0.056 0.000 2.735 72 D HA -0.252 4.389 4.640 0.001 0.000 0.235 72 D C 0.021 176.529 176.300 0.347 0.000 1.175 72 D CA 1.217 55.314 54.000 0.162 0.000 0.683 72 D CB -1.320 39.582 40.800 0.170 0.000 1.008 72 D HN 0.896 nan 8.370 nan 0.000 0.416 73 Y N -3.448 116.957 120.300 0.175 0.000 4.929 73 Y HA -0.318 4.233 4.550 0.001 0.000 0.253 73 Y C 0.868 176.892 175.900 0.207 0.000 0.946 73 Y CA 1.062 59.330 58.100 0.279 0.000 1.905 73 Y CB -1.593 36.987 38.460 0.199 0.000 1.400 73 Y HN 0.385 nan 8.280 nan 0.000 0.531 74 I N -0.039 120.666 120.570 0.225 0.000 2.433 74 I HA 0.655 4.826 4.170 0.001 0.000 0.292 74 I C 0.801 176.958 176.117 0.067 0.000 1.001 74 I CA 0.143 61.522 61.300 0.133 0.000 1.119 74 I CB 1.754 39.812 38.000 0.096 0.000 1.289 74 I HN 0.261 nan 8.210 nan 0.000 0.438 75 G N 3.562 112.388 108.800 0.044 0.000 2.342 75 G HA2 -0.157 3.803 3.960 0.001 0.000 0.220 75 G HA3 -0.157 3.803 3.960 0.001 0.000 0.220 75 G C -0.497 174.391 174.900 -0.020 0.000 1.243 75 G CA -0.766 44.345 45.100 0.019 0.000 1.083 75 G HN 0.454 nan 8.290 nan 0.000 0.500 76 S N 0.575 116.253 115.700 -0.036 0.000 4.175 76 S HA 0.381 4.852 4.470 0.001 0.000 0.193 76 S C 0.508 175.020 174.600 -0.148 0.000 1.373 76 S CA 0.077 58.233 58.200 -0.073 0.000 0.908 76 S CB -1.032 62.140 63.200 -0.047 0.000 1.547 76 S HN 0.767 nan 8.310 nan 0.000 0.440 77 c N 2.019 120.478 118.600 -0.235 0.000 2.466 77 c HA 0.510 5.081 4.570 0.001 0.000 0.379 77 c C 1.110 174.837 174.090 -0.605 0.000 1.251 77 c CA -0.689 55.364 56.329 -0.461 0.000 2.263 77 c CB 0.458 42.562 42.510 -0.676 0.000 2.511 77 c HN 0.447 nan 8.230 nan 0.000 0.573 78 T N 3.252 117.465 114.554 -0.569 0.000 2.791 78 T HA 0.440 4.791 4.350 0.001 0.000 0.288 78 T C -0.816 173.642 174.700 -0.403 0.000 0.999 78 T CA -0.037 61.816 62.100 -0.412 0.000 0.952 78 T CB 0.091 68.840 68.868 -0.197 0.000 0.938 78 T HN 0.345 nan 8.240 nan 0.000 0.444 79 F N 2.534 122.500 119.950 0.028 0.000 2.313 79 F HA 0.355 4.882 4.527 0.001 0.000 0.369 79 F C 1.542 177.389 175.800 0.078 0.000 1.109 79 F CA -1.401 56.664 58.000 0.107 0.000 1.132 79 F CB 0.741 39.908 39.000 0.279 0.000 1.291 79 F HN 0.621 nan 8.300 nan 0.000 0.496 80 E N 1.395 121.713 120.200 0.197 0.000 2.110 80 E HA -0.129 4.222 4.350 0.001 0.000 0.193 80 E C 0.095 176.594 176.600 -0.168 0.000 0.988 80 E CA 1.075 57.486 56.400 0.017 0.000 0.804 80 E CB 0.037 29.775 29.700 0.063 0.000 0.745 80 E HN 0.506 nan 8.360 nan 0.000 0.458 81 H N -0.838 118.353 119.070 0.202 0.000 2.448 81 H HA 0.062 4.619 4.556 0.001 0.000 0.237 81 H C -0.057 175.398 175.328 0.212 0.000 1.391 81 H CA -0.362 55.790 56.048 0.173 0.000 1.477 81 H CB 0.253 30.078 29.762 0.105 0.000 1.520 81 H HN 0.086 nan 8.280 nan 0.000 0.502 82 F N 1.162 121.207 119.950 0.158 0.000 2.202 82 F HA -0.241 4.287 4.527 0.001 0.000 0.301 82 F C 1.945 177.808 175.800 0.105 0.000 1.082 82 F CA 1.161 59.233 58.000 0.120 0.000 1.313 82 F CB -0.145 38.927 39.000 0.119 0.000 1.024 82 F HN 0.401 nan 8.300 nan 0.000 0.495 83 c N -0.394 118.282 118.600 0.127 0.000 2.425 83 c HA -0.169 4.402 4.570 0.001 0.000 0.277 83 c C 2.546 176.621 174.090 -0.026 0.000 1.280 83 c CA 1.346 57.692 56.329 0.029 0.000 1.744 83 c CB -1.196 41.368 42.510 0.090 0.000 1.989 83 c HN 0.518 nan 8.230 nan 0.000 0.491 84 D N 0.578 121.001 120.400 0.037 0.000 2.149 84 D HA -0.098 4.543 4.640 0.001 0.000 0.201 84 D C 2.039 178.315 176.300 -0.041 0.000 0.972 84 D CA 0.871 54.880 54.000 0.015 0.000 0.835 84 D CB 0.005 40.833 40.800 0.047 0.000 0.966 84 D HN 0.200 nan 8.370 nan 0.000 0.476 85 V N 0.541 120.401 119.914 -0.090 0.000 2.287 85 V HA -0.246 3.875 4.120 0.001 0.000 0.248 85 V C 2.611 178.536 176.094 -0.281 0.000 1.053 85 V CA 1.343 63.538 62.300 -0.175 0.000 1.027 85 V CB -0.497 31.144 31.823 -0.303 0.000 0.646 85 V HN 0.321 nan 8.190 nan 0.000 0.447 86 L N -0.339 120.628 121.223 -0.426 0.000 2.046 86 L HA -0.182 4.159 4.340 0.001 0.000 0.208 86 L C 2.365 179.175 176.870 -0.100 0.000 1.077 86 L CA 1.581 56.206 54.840 -0.357 0.000 0.747 86 L CB -0.764 41.056 42.059 -0.399 0.000 0.896 86 L HN 0.334 nan 8.230 nan 0.000 0.432 87 D N -0.288 120.122 120.400 0.016 0.000 2.218 87 D HA -0.164 4.477 4.640 0.001 0.000 0.204 87 D C 2.219 178.534 176.300 0.024 0.000 0.976 87 D CA 1.340 55.393 54.000 0.088 0.000 0.853 87 D CB 0.009 40.821 40.800 0.019 0.000 0.939 87 D HN 0.378 nan 8.370 nan 0.000 0.481 88 M N -0.570 119.020 119.600 -0.018 0.000 2.514 88 M HA 0.093 4.574 4.480 0.001 0.000 0.258 88 M C 1.839 178.119 176.300 -0.033 0.000 1.119 88 M CA 0.348 55.640 55.300 -0.015 0.000 1.111 88 M CB 0.502 33.103 32.600 0.002 0.000 1.390 88 M HN -0.041 nan 8.290 nan 0.000 0.475 89 L N -0.442 120.734 121.223 -0.078 0.000 2.298 89 L HA 0.209 4.549 4.340 0.001 0.000 0.209 89 L C 0.656 177.475 176.870 -0.085 0.000 1.084 89 L CA 0.360 55.126 54.840 -0.122 0.000 0.816 89 L CB 0.488 42.414 42.059 -0.221 0.000 0.967 89 L HN 0.148 nan 8.230 nan 0.000 0.460 90 I N 0.935 121.478 120.570 -0.046 0.000 2.405 90 I HA 0.270 4.441 4.170 0.001 0.000 0.280 90 I C -2.257 173.939 176.117 0.131 0.000 1.027 90 I CA -2.037 59.273 61.300 0.015 0.000 1.161 90 I CB 1.333 39.291 38.000 -0.071 0.000 1.300 90 I HN -0.233 nan 8.210 nan 0.000 0.463 91 P HA -0.063 nan 4.420 nan 0.000 0.266 91 P C -0.155 177.166 177.300 0.034 0.000 1.180 91 P CA 0.294 63.413 63.100 0.031 0.000 0.765 91 P CB 0.300 32.005 31.700 0.009 0.000 0.806 92 T N -0.836 113.684 114.554 -0.057 0.000 2.922 92 T HA 0.506 4.857 4.350 0.001 0.000 0.285 92 T C 1.194 175.826 174.700 -0.114 0.000 1.005 92 T CA -0.004 61.985 62.100 -0.185 0.000 1.061 92 T CB 1.116 69.832 68.868 -0.253 0.000 1.007 92 T HN 0.785 nan 8.240 nan 0.000 0.502 93 G N 0.641 109.367 108.800 -0.125 0.000 2.205 93 G HA2 -0.211 3.750 3.960 0.001 0.000 0.261 93 G HA3 -0.211 3.750 3.960 0.001 0.000 0.261 93 G C -0.012 174.868 174.900 -0.032 0.000 0.980 93 G CA 0.038 45.096 45.100 -0.070 0.000 0.632 93 G HN 0.833 nan 8.290 nan 0.000 0.533 94 E N 1.128 121.319 120.200 -0.014 0.000 2.231 94 E HA 0.457 4.808 4.350 0.001 0.000 0.277 94 E C -2.076 174.548 176.600 0.041 0.000 0.999 94 E CA -1.622 54.787 56.400 0.014 0.000 0.827 94 E CB 1.284 30.997 29.700 0.023 0.000 1.101 94 E HN 0.140 nan 8.360 nan 0.000 0.393 95 P HA 0.043 nan 4.420 nan 0.000 0.270 95 P C -0.462 176.870 177.300 0.053 0.000 1.223 95 P CA -0.249 62.873 63.100 0.038 0.000 0.785 95 P CB 0.490 32.200 31.700 0.018 0.000 0.923 96 c N 3.104 121.741 118.600 0.061 0.000 2.676 96 c HA 0.202 4.773 4.570 0.001 0.000 0.416 96 c C -1.769 172.340 174.090 0.031 0.000 1.299 96 c CA -0.615 55.743 56.329 0.049 0.000 2.048 96 c CB -0.871 41.673 42.510 0.057 0.000 2.713 96 c HN 0.539 nan 8.230 nan 0.000 0.624 97 P HA 0.134 nan 4.420 nan 0.000 0.271 97 P C -0.183 177.138 177.300 0.035 0.000 1.218 97 P CA 0.011 63.123 63.100 0.021 0.000 0.780 97 P CB 0.381 32.092 31.700 0.018 0.000 0.901 98 E N 3.094 123.304 120.200 0.016 0.000 2.404 98 E HA 0.045 4.396 4.350 0.001 0.000 0.261 98 E C -1.292 175.327 176.600 0.032 0.000 1.074 98 E CA -1.134 55.270 56.400 0.006 0.000 0.917 98 E CB -0.042 29.635 29.700 -0.038 0.000 0.965 98 E HN 0.427 nan 8.360 nan 0.000 0.433 99 P HA 0.082 nan 4.420 nan 0.000 0.253 99 P C 1.030 178.435 177.300 0.175 0.000 1.260 99 P CA 0.281 63.437 63.100 0.093 0.000 0.800 99 P CB 0.292 32.086 31.700 0.156 0.000 1.162 100 L N -0.194 121.119 121.223 0.149 0.000 2.083 100 L HA -0.106 4.235 4.340 0.001 0.000 0.209 100 L C 2.999 179.935 176.870 0.110 0.000 1.083 100 L CA 1.315 56.249 54.840 0.156 0.000 0.752 100 L CB -0.856 41.276 42.059 0.122 0.000 0.899 100 L HN -0.004 nan 8.230 nan 0.000 0.433 101 R N 0.084 120.614 120.500 0.051 0.000 2.083 101 R HA -0.168 4.173 4.340 0.001 0.000 0.237 101 R C 2.293 178.571 176.300 -0.037 0.000 1.137 101 R CA 2.143 58.252 56.100 0.015 0.000 0.951 101 R CB -0.360 29.938 30.300 -0.004 0.000 0.851 101 R HN 0.213 nan 8.270 nan 0.000 0.434 102 T N -0.067 114.412 114.554 -0.125 0.000 2.699 102 T HA -0.178 4.173 4.350 0.001 0.000 0.268 102 T C 0.795 175.257 174.700 -0.397 0.000 1.036 102 T CA 1.553 63.456 62.100 -0.328 0.000 1.147 102 T CB -0.252 68.285 68.868 -0.552 0.000 0.862 102 T HN 0.349 nan 8.240 nan 0.000 0.446 103 Y N 0.452 120.768 120.300 0.026 0.000 2.470 103 Y HA 0.414 4.965 4.550 0.001 0.000 0.284 103 Y C 1.691 177.622 175.900 0.052 0.000 1.188 103 Y CA -0.598 57.523 58.100 0.035 0.000 1.269 103 Y CB -0.381 38.103 38.460 0.040 0.000 1.094 103 Y HN 0.288 nan 8.280 nan 0.000 0.518 104 G N 0.954 109.834 108.800 0.132 0.000 2.249 104 G HA2 -0.302 3.659 3.960 0.001 0.000 0.273 104 G HA3 -0.302 3.659 3.960 0.001 0.000 0.273 104 G C -0.145 174.859 174.900 0.172 0.000 1.036 104 G CA 0.016 45.189 45.100 0.121 0.000 0.824 104 G HN 0.329 nan 8.290 nan 0.000 0.504 105 L N 1.407 122.750 121.223 0.200 0.000 2.312 105 L HA 0.464 4.805 4.340 0.001 0.000 0.281 105 L C -1.030 175.969 176.870 0.215 0.000 1.070 105 L CA -2.168 52.819 54.840 0.244 0.000 0.805 105 L CB 1.290 43.479 42.059 0.217 0.000 1.174 105 L HN 0.030 nan 8.230 nan 0.000 0.434 106 P HA 0.087 nan 4.420 nan 0.000 0.274 106 P C -0.220 177.234 177.300 0.257 0.000 1.256 106 P CA -0.483 62.767 63.100 0.249 0.000 0.795 106 P CB 1.261 33.140 31.700 0.298 0.000 1.038 107 c N -2.532 116.152 118.600 0.141 0.000 3.596 107 c HA 0.541 5.112 4.570 0.001 0.000 0.268 107 c C -0.155 173.699 174.090 -0.393 0.000 1.912 107 c CA -0.536 55.780 56.329 -0.021 0.000 1.721 107 c CB -1.803 40.620 42.510 -0.145 0.000 3.328 107 c HN 0.566 nan 8.230 nan 0.000 0.500 108 H N -1.001 118.003 119.070 -0.110 0.000 3.012 108 H HA 0.572 5.129 4.556 0.001 0.000 0.367 108 H C -0.367 174.471 175.328 -0.817 0.000 1.211 108 H CA -0.327 55.543 56.048 -0.296 0.000 1.139 108 H CB 0.867 30.510 29.762 -0.198 0.000 1.838 108 H HN 0.280 nan 8.280 nan 0.000 0.550 109 c N 3.458 121.732 118.600 -0.542 0.000 2.649 109 c HA 0.264 4.835 4.570 0.001 0.000 0.377 109 c C -1.537 172.348 174.090 -0.341 0.000 1.321 109 c CA -0.719 55.230 56.329 -0.633 0.000 2.368 109 c CB -0.485 41.919 42.510 -0.178 0.000 2.597 109 c HN 0.606 nan 8.230 nan 0.000 0.678 110 P HA 0.364 nan 4.420 nan 0.000 0.281 110 P C -1.404 175.699 177.300 -0.327 0.000 1.249 110 P CA -0.219 62.750 63.100 -0.218 0.000 0.810 110 P CB 0.504 32.172 31.700 -0.054 0.000 1.008 111 F N 1.314 121.293 119.950 0.048 0.000 2.361 111 F HA 0.285 4.813 4.527 0.001 0.000 0.364 111 F C 1.452 177.320 175.800 0.114 0.000 1.120 111 F CA -0.621 57.403 58.000 0.041 0.000 1.102 111 F CB 1.082 40.034 39.000 -0.080 0.000 1.183 111 F HN 0.229 nan 8.300 nan 0.000 0.476 112 K N 1.367 121.959 120.400 0.320 0.000 2.276 112 K HA 0.294 4.615 4.320 0.001 0.000 0.259 112 K C -0.472 176.302 176.600 0.290 0.000 1.001 112 K CA -0.726 55.708 56.287 0.245 0.000 0.927 112 K CB 0.598 33.204 32.500 0.177 0.000 0.969 112 K HN 0.412 nan 8.250 nan 0.000 0.490 113 E N 0.025 120.332 120.200 0.179 0.000 2.442 113 E HA 0.345 4.696 4.350 0.001 0.000 0.262 113 E C 0.333 177.000 176.600 0.113 0.000 1.004 113 E CA 1.062 57.552 56.400 0.149 0.000 0.928 113 E CB 0.800 30.553 29.700 0.089 0.000 0.937 113 E HN 0.831 nan 8.360 nan 0.000 0.446 114 G N 0.985 109.839 108.800 0.091 0.000 2.356 114 G HA2 0.206 4.167 3.960 0.001 0.000 0.288 114 G HA3 0.206 4.167 3.960 0.001 0.000 0.288 114 G C -1.049 173.792 174.900 -0.099 0.000 1.302 114 G CA -0.866 44.195 45.100 -0.064 0.000 0.887 114 G HN 0.449 nan 8.290 nan 0.000 0.521 115 T N 0.411 114.813 114.554 -0.255 0.000 2.823 115 T HA 0.678 5.029 4.350 0.001 0.000 0.279 115 T C -1.420 173.052 174.700 -0.379 0.000 0.998 115 T CA 0.005 62.009 62.100 -0.160 0.000 0.994 115 T CB 1.121 69.942 68.868 -0.079 0.000 0.960 115 T HN 0.408 nan 8.240 nan 0.000 0.448 116 Y N 0.873 121.172 120.300 -0.001 0.000 2.361 116 Y HA 0.524 5.075 4.550 0.001 0.000 0.337 116 Y C 0.291 176.176 175.900 -0.026 0.000 0.965 116 Y CA -0.844 57.255 58.100 -0.002 0.000 1.091 116 Y CB 1.939 40.393 38.460 -0.011 0.000 1.182 116 Y HN 0.524 nan 8.280 nan 0.000 0.450 117 S N 3.922 119.675 115.700 0.089 0.000 2.532 117 S HA 0.559 5.030 4.470 0.001 0.000 0.299 117 S C -1.543 173.032 174.600 -0.042 0.000 1.105 117 S CA -0.623 57.582 58.200 0.009 0.000 1.018 117 S CB 1.524 64.711 63.200 -0.023 0.000 1.021 117 S HN 0.516 nan 8.310 nan 0.000 0.483 118 L N 5.085 126.246 121.223 -0.102 0.000 2.345 118 L HA 0.592 4.932 4.340 0.001 0.000 0.274 118 L C -2.915 173.775 176.870 -0.300 0.000 0.999 118 L CA -1.856 52.856 54.840 -0.213 0.000 0.849 118 L CB 0.864 42.876 42.059 -0.078 0.000 1.220 118 L HN 0.297 nan 8.230 nan 0.000 0.422 119 P HA 0.108 nan 4.420 nan 0.000 0.272 119 P C -0.975 176.167 177.300 -0.263 0.000 1.230 119 P CA -0.333 62.542 63.100 -0.374 0.000 0.788 119 P CB 0.382 31.810 31.700 -0.454 0.000 0.949 120 K N 1.085 121.408 120.400 -0.128 0.000 2.476 120 K HA 0.092 4.413 4.320 0.001 0.000 0.273 120 K C -0.104 176.471 176.600 -0.042 0.000 1.056 120 K CA 0.929 57.180 56.287 -0.059 0.000 1.150 120 K CB -0.432 32.046 32.500 -0.036 0.000 0.838 120 K HN 0.394 nan 8.250 nan 0.000 0.486 121 S N 2.255 117.955 115.700 0.001 0.000 2.536 121 S HA 0.184 4.655 4.470 0.001 0.000 0.287 121 S C -0.865 173.669 174.600 -0.109 0.000 1.101 121 S CA -0.884 57.274 58.200 -0.069 0.000 0.950 121 S CB 2.058 65.192 63.200 -0.109 0.000 1.056 121 S HN 0.567 nan 8.310 nan 0.000 0.481 122 E N 1.198 121.254 120.200 -0.241 0.000 2.249 122 E HA 0.533 4.884 4.350 0.001 0.000 0.280 122 E C -1.588 174.785 176.600 -0.378 0.000 1.016 122 E CA -0.311 55.991 56.400 -0.163 0.000 0.830 122 E CB 0.624 30.265 29.700 -0.100 0.000 1.081 122 E HN 0.430 nan 8.360 nan 0.000 0.395 123 F N 2.221 122.156 119.950 -0.026 0.000 2.556 123 F HA 0.293 4.821 4.527 0.001 0.000 0.314 123 F C -0.337 175.447 175.800 -0.027 0.000 1.106 123 F CA -0.975 57.010 58.000 -0.025 0.000 0.911 123 F CB 1.531 40.512 39.000 -0.031 0.000 1.190 123 F HN 0.133 nan 8.300 nan 0.000 0.448 124 V N 4.011 124.011 119.914 0.144 0.000 2.555 124 V HA 0.182 4.303 4.120 0.001 0.000 0.286 124 V C 0.028 176.166 176.094 0.072 0.000 1.044 124 V CA -0.660 61.685 62.300 0.076 0.000 1.026 124 V CB 1.156 33.004 31.823 0.042 0.000 0.981 124 V HN 0.505 nan 8.190 nan 0.000 0.480 125 V N 7.671 127.608 119.914 0.039 0.000 2.637 125 V HA 0.135 4.256 4.120 0.001 0.000 0.296 125 V C -1.951 174.146 176.094 0.005 0.000 1.046 125 V CA -1.290 61.017 62.300 0.011 0.000 1.066 125 V CB 0.726 32.543 31.823 -0.009 0.000 0.968 125 V HN 0.824 nan 8.190 nan 0.000 0.483 126 P HA 0.106 nan 4.420 nan 0.000 0.263 126 P C -0.619 176.676 177.300 -0.008 0.000 1.345 126 P CA -0.233 62.865 63.100 -0.003 0.000 1.119 126 P CB -0.361 31.335 31.700 -0.006 0.000 1.363 127 D N 2.598 122.996 120.400 -0.004 0.000 2.660 127 D HA -0.103 4.538 4.640 0.001 0.000 0.253 127 D C 1.103 177.398 176.300 -0.008 0.000 1.256 127 D CA 0.607 54.604 54.000 -0.006 0.000 0.914 127 D CB 0.144 40.944 40.800 -0.000 0.000 1.137 127 D HN 0.364 nan 8.370 nan 0.000 0.542 128 L N 2.214 123.427 121.223 -0.017 0.000 2.599 128 L HA 0.020 4.361 4.340 0.001 0.000 0.230 128 L C 0.626 177.485 176.870 -0.018 0.000 1.141 128 L CA 0.076 54.905 54.840 -0.018 0.000 0.877 128 L CB -0.529 41.511 42.059 -0.031 0.000 1.009 128 L HN 0.480 nan 8.230 nan 0.000 0.447 129 E N 0.797 120.987 120.200 -0.016 0.000 2.228 129 E HA -0.221 4.129 4.350 0.001 0.000 0.213 129 E C -0.641 175.942 176.600 -0.028 0.000 1.282 129 E CA 0.119 56.511 56.400 -0.013 0.000 0.707 129 E CB -1.039 28.659 29.700 -0.003 0.000 1.150 129 E HN 0.180 nan 8.360 nan 0.000 0.362 130 L N 0.258 121.452 121.223 -0.049 0.000 2.342 130 L HA 0.491 4.832 4.340 0.001 0.000 0.271 130 L C -2.000 174.802 176.870 -0.114 0.000 1.008 130 L CA -1.913 52.870 54.840 -0.095 0.000 0.818 130 L CB 1.054 43.043 42.059 -0.117 0.000 1.296 130 L HN -0.115 nan 8.230 nan 0.000 0.427 131 P HA 0.118 nan 4.420 nan 0.000 0.269 131 P C 0.534 177.714 177.300 -0.200 0.000 1.209 131 P CA -0.012 62.999 63.100 -0.148 0.000 0.776 131 P CB 0.737 32.306 31.700 -0.218 0.000 0.876 132 S N 1.920 117.603 115.700 -0.029 0.000 2.374 132 S HA -0.132 4.339 4.470 0.001 0.000 0.227 132 S C 1.427 176.029 174.600 0.003 0.000 1.037 132 S CA 1.257 59.462 58.200 0.009 0.000 1.024 132 S CB -0.647 62.603 63.200 0.082 0.000 0.861 132 S HN 0.708 nan 8.310 nan 0.000 0.456 133 W N 0.782 122.099 121.300 0.029 0.000 2.525 133 W HA 0.042 4.702 4.660 0.001 0.000 0.259 133 W C 1.169 177.704 176.519 0.027 0.000 1.253 133 W CA 0.191 57.550 57.345 0.024 0.000 1.262 133 W CB -0.806 28.662 29.460 0.013 0.000 1.122 133 W HN 0.313 nan 8.180 nan 0.000 0.607 134 L N 0.981 121.714 121.223 -0.816 0.000 2.298 134 L HA -0.049 4.291 4.340 0.001 0.000 0.209 134 L C 2.709 179.450 176.870 -0.216 0.000 1.084 134 L CA 1.354 55.784 54.840 -0.684 0.000 0.816 134 L CB -0.714 40.835 42.059 -0.850 0.000 0.967 134 L HN -0.175 nan 8.230 nan 0.000 0.460 135 T N -0.870 113.601 114.554 -0.139 0.000 2.674 135 T HA -0.106 4.245 4.350 0.001 0.000 0.265 135 T C 0.888 175.677 174.700 0.148 0.000 1.039 135 T CA 0.941 63.055 62.100 0.023 0.000 1.150 135 T CB -0.256 68.605 68.868 -0.013 0.000 0.864 135 T HN 0.249 nan 8.240 nan 0.000 0.427 136 T N 1.798 116.410 114.554 0.095 0.000 2.933 136 T HA 0.444 4.794 4.350 0.001 0.000 0.306 136 T C 0.536 175.308 174.700 0.119 0.000 1.045 136 T CA 0.610 62.785 62.100 0.124 0.000 1.143 136 T CB 0.218 69.146 68.868 0.099 0.000 1.003 136 T HN 0.688 nan 8.240 nan 0.000 0.540 137 G N 2.905 111.792 108.800 0.145 0.000 2.369 137 G HA2 0.068 4.029 3.960 0.001 0.000 0.295 137 G HA3 0.068 4.029 3.960 0.001 0.000 0.295 137 G C -1.522 173.418 174.900 0.067 0.000 1.298 137 G CA -1.213 43.898 45.100 0.019 0.000 0.940 137 G HN 0.708 nan 8.290 nan 0.000 0.536 138 N N -0.257 118.383 118.700 -0.099 0.000 2.479 138 N HA 0.668 5.409 4.740 0.001 0.000 0.285 138 N C -1.253 174.245 175.510 -0.019 0.000 1.075 138 N CA -0.260 52.826 53.050 0.060 0.000 0.967 138 N CB 1.207 39.729 38.487 0.059 0.000 1.137 138 N HN 0.444 nan 8.380 nan 0.000 0.472 139 Y N 0.113 120.594 120.300 0.303 0.000 2.605 139 Y HA 0.546 5.097 4.550 0.001 0.000 0.343 139 Y C -0.151 175.932 175.900 0.305 0.000 1.036 139 Y CA -1.102 57.215 58.100 0.362 0.000 1.065 139 Y CB 1.694 40.268 38.460 0.189 0.000 1.288 139 Y HN 0.412 nan 8.280 nan 0.000 0.481 140 R N 1.462 122.168 120.500 0.343 0.000 2.668 140 R HA 0.849 5.190 4.340 0.001 0.000 0.272 140 R C -2.224 174.099 176.300 0.039 0.000 1.019 140 R CA -0.800 55.328 56.100 0.047 0.000 0.894 140 R CB 2.477 32.582 30.300 -0.325 0.000 1.228 140 R HN 0.810 nan 8.270 nan 0.000 0.460 141 I N 0.606 121.179 120.570 0.005 0.000 2.769 141 I HA 0.402 4.573 4.170 0.001 0.000 0.298 141 I C -1.314 174.782 176.117 -0.036 0.000 1.128 141 I CA -0.744 60.556 61.300 -0.001 0.000 1.031 141 I CB 2.544 40.558 38.000 0.023 0.000 1.235 141 I HN 0.892 nan 8.210 nan 0.000 0.423 142 E N 5.010 125.181 120.200 -0.048 0.000 2.210 142 E HA 0.451 4.802 4.350 0.001 0.000 0.266 142 E C -1.812 174.755 176.600 -0.056 0.000 0.883 142 E CA -0.504 55.863 56.400 -0.056 0.000 0.761 142 E CB 1.910 31.568 29.700 -0.070 0.000 1.156 142 E HN 0.491 nan 8.360 nan 0.000 0.412 143 S N 3.594 119.261 115.700 -0.056 0.000 2.561 143 S HA 0.480 4.950 4.470 0.001 0.000 0.303 143 S C -1.307 173.249 174.600 -0.074 0.000 1.110 143 S CA -0.569 57.587 58.200 -0.074 0.000 1.034 143 S CB 1.231 64.382 63.200 -0.082 0.000 1.010 143 S HN 0.313 nan 8.310 nan 0.000 0.482 144 V N 5.608 125.473 119.914 -0.081 0.000 2.459 144 V HA 0.592 4.713 4.120 0.001 0.000 0.295 144 V C -0.500 175.545 176.094 -0.082 0.000 1.029 144 V CA -0.798 61.459 62.300 -0.071 0.000 0.874 144 V CB 1.462 33.249 31.823 -0.061 0.000 0.985 144 V HN 0.821 nan 8.190 nan 0.000 0.438 145 L N 5.441 126.621 121.223 -0.072 0.000 2.307 145 L HA 0.886 5.226 4.340 0.001 0.000 0.284 145 L C 0.066 176.912 176.870 -0.039 0.000 1.023 145 L CA 0.606 55.403 54.840 -0.072 0.000 0.810 145 L CB 1.772 43.782 42.059 -0.081 0.000 1.231 145 L HN 0.893 nan 8.230 nan 0.000 0.423 146 S N 2.194 117.878 115.700 -0.027 0.000 2.638 146 S HA 0.836 5.306 4.470 0.001 0.000 0.274 146 S C -0.938 173.661 174.600 -0.001 0.000 1.157 146 S CA -0.666 57.526 58.200 -0.014 0.000 0.826 146 S CB 1.585 64.772 63.200 -0.022 0.000 1.139 146 S HN 0.758 nan 8.310 nan 0.000 0.474 147 S N 0.252 115.955 115.700 0.005 0.000 2.720 147 S HA 0.581 5.052 4.470 0.001 0.000 0.278 147 S C -0.269 174.336 174.600 0.008 0.000 1.172 147 S CA 0.079 58.287 58.200 0.012 0.000 1.019 147 S CB 0.424 63.644 63.200 0.033 0.000 1.049 147 S HN 1.750 nan 8.310 nan 0.000 0.483 148 S N 3.026 118.726 115.700 -0.000 0.000 3.587 148 S HA -0.178 4.293 4.470 0.001 0.000 0.337 148 S C 1.250 175.851 174.600 0.001 0.000 1.119 148 S CA 1.498 59.700 58.200 0.004 0.000 0.976 148 S CB -1.726 61.484 63.200 0.016 0.000 0.922 148 S HN 2.295 nan 8.310 nan 0.000 0.503 149 G N -0.113 108.683 108.800 -0.007 0.000 2.241 149 G HA2 -0.303 3.658 3.960 0.001 0.000 0.244 149 G HA3 -0.303 3.658 3.960 0.001 0.000 0.244 149 G C -0.138 174.759 174.900 -0.005 0.000 0.998 149 G CA 0.407 45.502 45.100 -0.008 0.000 0.621 149 G HN 0.662 nan 8.290 nan 0.000 0.519 150 K N 0.997 121.397 120.400 0.000 0.000 2.339 150 K HA 0.385 4.706 4.320 0.001 0.000 0.286 150 K C 0.585 177.184 176.600 -0.001 0.000 1.050 150 K CA -0.558 55.731 56.287 0.002 0.000 0.956 150 K CB 1.094 33.599 32.500 0.009 0.000 0.990 150 K HN 0.285 nan 8.250 nan 0.000 0.475 151 R N 3.577 124.074 120.500 -0.004 0.000 2.347 151 R HA 0.062 4.403 4.340 0.001 0.000 0.304 151 R C 0.495 176.793 176.300 -0.003 0.000 1.072 151 R CA 0.059 56.154 56.100 -0.008 0.000 0.980 151 R CB 0.348 30.642 30.300 -0.011 0.000 0.986 151 R HN 0.682 nan 8.270 nan 0.000 0.448 152 L N 2.688 123.908 121.223 -0.005 0.000 2.467 152 L HA 0.407 4.748 4.340 0.001 0.000 0.213 152 L C 1.011 177.878 176.870 -0.005 0.000 1.053 152 L CA 0.307 55.147 54.840 0.000 0.000 0.847 152 L CB 0.669 42.731 42.059 0.005 0.000 1.075 152 L HN 0.799 nan 8.230 nan 0.000 0.479 153 G N -1.440 107.349 108.800 -0.018 0.000 2.601 153 G HA2 0.466 4.427 3.960 0.001 0.000 0.291 153 G HA3 0.466 4.427 3.960 0.001 0.000 0.291 153 G C -2.289 172.594 174.900 -0.027 0.000 1.456 153 G CA -0.341 44.747 45.100 -0.019 0.000 0.804 153 G HN -0.095 nan 8.290 nan 0.000 0.499 154 c N 0.956 119.546 118.600 -0.017 0.000 2.989 154 c HA 0.758 5.329 4.570 0.001 0.000 0.397 154 c C -1.036 173.056 174.090 0.002 0.000 1.022 154 c CA -0.702 55.614 56.329 -0.021 0.000 1.232 154 c CB -0.246 42.250 42.510 -0.023 0.000 1.638 154 c HN 1.050 nan 8.230 nan 0.000 0.534 155 I N 2.391 122.961 120.570 -0.001 0.000 2.865 155 I HA 0.705 4.876 4.170 0.001 0.000 0.302 155 I C -1.053 175.076 176.117 0.021 0.000 1.140 155 I CA -0.701 60.625 61.300 0.044 0.000 1.021 155 I CB 2.067 40.103 38.000 0.060 0.000 1.233 155 I HN 0.503 nan 8.210 nan 0.000 0.427 156 K N 5.220 125.643 120.400 0.038 0.000 2.345 156 K HA 0.740 5.061 4.320 0.001 0.000 0.255 156 K C -1.370 175.242 176.600 0.021 0.000 0.934 156 K CA -0.613 55.668 56.287 -0.011 0.000 0.801 156 K CB 2.838 35.300 32.500 -0.064 0.000 1.137 156 K HN 0.562 nan 8.250 nan 0.000 0.424 157 I N 1.531 122.102 120.570 0.002 0.000 2.608 157 I HA 0.477 4.648 4.170 0.001 0.000 0.295 157 I C -0.820 175.285 176.117 -0.020 0.000 1.049 157 I CA -0.931 60.372 61.300 0.004 0.000 1.063 157 I CB 2.203 40.255 38.000 0.087 0.000 1.248 157 I HN 0.613 nan 8.210 nan 0.000 0.424 158 A N 4.491 127.270 122.820 -0.068 0.000 2.330 158 A HA 0.967 5.288 4.320 0.001 0.000 0.313 158 A C -0.857 176.802 177.584 0.125 0.000 1.124 158 A CA -0.415 51.635 52.037 0.022 0.000 0.774 158 A CB 1.444 20.431 19.000 -0.022 0.000 1.198 158 A HN 0.862 nan 8.150 nan 0.000 0.465 159 A N 1.347 124.324 122.820 0.261 0.000 2.587 159 A HA 0.863 5.184 4.320 0.001 0.000 0.293 159 A C -0.444 177.335 177.584 0.326 0.000 1.087 159 A CA -0.442 51.801 52.037 0.343 0.000 0.692 159 A CB 1.404 20.619 19.000 0.359 0.000 1.291 159 A HN 1.052 nan 8.150 nan 0.000 0.407 160 S N 0.302 116.168 115.700 0.277 0.000 2.513 160 S HA 0.762 5.233 4.470 0.001 0.000 0.299 160 S C -0.718 174.005 174.600 0.204 0.000 1.087 160 S CA -0.490 57.874 58.200 0.272 0.000 1.012 160 S CB 1.120 64.444 63.200 0.206 0.000 1.044 160 S HN 0.563 nan 8.310 nan 0.000 0.485 161 L N 2.130 123.495 121.223 0.236 0.000 2.333 161 L HA 0.662 5.003 4.340 0.001 0.000 0.269 161 L C -0.204 176.745 176.870 0.132 0.000 1.010 161 L CA -0.739 54.184 54.840 0.138 0.000 0.818 161 L CB 1.668 43.778 42.059 0.084 0.000 1.306 161 L HN 0.466 nan 8.230 nan 0.000 0.430 162 K N 1.085 121.535 120.400 0.084 0.000 2.578 162 K HA 0.463 4.784 4.320 0.001 0.000 0.250 162 K C -0.365 176.268 176.600 0.055 0.000 0.955 162 K CA -0.399 55.933 56.287 0.075 0.000 0.825 162 K CB 1.923 34.463 32.500 0.067 0.000 1.151 162 K HN 0.776 nan 8.250 nan 0.000 0.432 163 G N 3.465 112.298 108.800 0.055 0.000 2.651 163 G HA2 0.375 4.336 3.960 0.001 0.000 0.260 163 G HA3 0.375 4.336 3.960 0.001 0.000 0.260 163 G C 0.236 175.161 174.900 0.043 0.000 1.216 163 G CA -0.363 44.761 45.100 0.040 0.000 0.913 163 G HN 0.837 nan 8.290 nan 0.000 0.535 164 I N 0.000 120.592 120.570 0.037 0.000 2.984 164 I HA 0.000 4.171 4.170 0.001 0.000 0.288 164 I CA 0.000 61.322 61.300 0.036 0.000 1.566 164 I CB 0.000 38.027 38.000 0.046 0.000 1.214 164 I HN 0.000 nan 8.210 nan 0.000 0.494