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 1pub_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSFSWDNcDE GKDPAVIRSL TLEPDPIIVP GNVTLSVMGS TSVPLSSPLK DATA SEQUENCE VDLVLEKEVA GLWIKIPcTD YIGScTFEHF cDVLDMLIPT GEPcPEPLRT DATA SEQUENCE YGLPcHcPFK EGTYSLPKSE FVVPDLELPS WLTTGNYRIE SVLSSSGKRL DATA SEQUENCE GcIKIAASLK GI 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.663 174.600 0.105 0.000 1.055 1 S CA 0.000 58.251 58.200 0.085 0.000 1.107 1 S CB 0.000 63.249 63.200 0.082 0.000 0.593 2 S N 1.420 117.180 115.700 0.100 0.000 2.817 2 S HA 0.432 4.894 4.470 -0.013 0.000 0.252 2 S C 0.013 174.727 174.600 0.191 0.000 1.397 2 S CA 0.014 58.298 58.200 0.139 0.000 0.986 2 S CB -0.117 63.157 63.200 0.122 0.000 0.947 2 S HN 0.834 nan 8.310 nan 0.000 0.554 3 F N 1.345 121.345 119.950 0.084 0.000 2.421 3 F HA 0.610 5.129 4.527 -0.014 0.000 0.337 3 F C -0.130 175.738 175.800 0.112 0.000 1.105 3 F CA -0.346 57.717 58.000 0.105 0.000 1.049 3 F CB 1.017 40.081 39.000 0.107 0.000 1.139 3 F HN 0.536 nan 8.300 nan 0.000 0.479 4 S N 5.954 121.158 115.700 -0.826 0.000 2.550 4 S HA 0.685 5.147 4.470 -0.013 0.000 0.270 4 S C -1.633 172.616 174.600 -0.586 0.000 1.145 4 S CA -0.914 56.886 58.200 -0.668 0.000 0.852 4 S CB 1.621 64.637 63.200 -0.307 0.000 1.119 4 S HN 1.091 nan 8.310 nan 0.000 0.465 5 W N 0.806 121.793 121.300 -0.522 0.000 3.029 5 W HA 0.852 5.504 4.660 -0.013 0.000 0.339 5 W C -1.919 174.488 176.519 -0.186 0.000 1.198 5 W CA -0.603 56.551 57.345 -0.318 0.000 1.148 5 W CB 0.966 30.288 29.460 -0.231 0.000 1.451 5 W HN 0.718 nan 8.180 nan 0.000 0.564 6 D N 0.750 121.157 120.400 0.012 0.000 2.787 6 D HA 0.137 4.769 4.640 -0.013 0.000 0.215 6 D C -1.448 174.878 176.300 0.043 0.000 1.246 6 D CA -0.470 53.421 54.000 -0.182 0.000 0.798 6 D CB 1.832 42.485 40.800 -0.245 0.000 1.649 6 D HN 0.422 nan 8.370 nan 0.000 0.507 7 N N 0.875 119.608 118.700 0.054 0.000 2.470 7 N HA 0.247 4.979 4.740 -0.013 0.000 0.268 7 N C 0.548 176.054 175.510 -0.008 0.000 1.136 7 N CA -0.174 52.919 53.050 0.071 0.000 0.961 7 N CB 0.726 39.263 38.487 0.083 0.000 1.067 7 N HN 0.380 nan 8.380 nan 0.000 0.468 8 c N 0.463 119.054 118.600 -0.016 0.000 2.694 8 c HA 0.379 4.941 4.570 -0.013 0.000 0.324 8 c C 0.681 174.752 174.090 -0.031 0.000 1.813 8 c CA -0.848 55.458 56.329 -0.038 0.000 2.009 8 c CB 0.091 42.572 42.510 -0.048 0.000 1.939 8 c HN 0.775 nan 8.230 nan 0.000 0.551 9 D N 0.385 120.764 120.400 -0.035 0.000 2.772 9 D HA -0.158 4.474 4.640 -0.013 0.000 0.233 9 D C 0.477 176.762 176.300 -0.026 0.000 1.143 9 D CA 1.472 55.455 54.000 -0.029 0.000 0.700 9 D CB -1.498 39.288 40.800 -0.025 0.000 1.076 9 D HN 0.910 nan 8.370 nan 0.000 0.430 10 E N -2.776 117.404 120.200 -0.032 0.000 2.971 10 E HA -0.311 4.031 4.350 -0.013 0.000 0.271 10 E C 1.110 177.695 176.600 -0.025 0.000 1.053 10 E CA 0.843 57.224 56.400 -0.033 0.000 0.817 10 E CB -1.600 28.083 29.700 -0.027 0.000 1.410 10 E HN 0.708 nan 8.360 nan 0.000 0.445 11 G N 0.056 108.845 108.800 -0.018 0.000 2.166 11 G HA2 -0.416 3.536 3.960 -0.013 0.000 0.260 11 G HA3 -0.416 3.536 3.960 -0.013 0.000 0.260 11 G C 0.748 175.649 174.900 0.002 0.000 0.986 11 G CA 1.064 46.163 45.100 -0.002 0.000 0.683 11 G HN 0.272 nan 8.290 nan 0.000 0.527 12 K N 0.392 120.789 120.400 -0.005 0.000 2.459 12 K HA 0.176 4.488 4.320 -0.013 0.000 0.193 12 K C 0.835 177.435 176.600 0.001 0.000 1.030 12 K CA 0.319 56.604 56.287 -0.002 0.000 1.026 12 K CB 0.161 32.657 32.500 -0.007 0.000 0.809 12 K HN 0.486 nan 8.250 nan 0.000 0.504 13 D N 0.039 120.438 120.400 -0.001 0.000 2.344 13 D HA 0.039 4.671 4.640 -0.013 0.000 0.244 13 D C -1.553 174.751 176.300 0.006 0.000 1.134 13 D CA -1.789 52.210 54.000 -0.001 0.000 0.930 13 D CB 0.566 41.360 40.800 -0.010 0.000 1.175 13 D HN -0.167 nan 8.370 nan 0.000 0.437 14 P HA -0.054 nan 4.420 nan 0.000 0.214 14 P C -0.377 176.934 177.300 0.018 0.000 1.163 14 P CA 1.218 64.329 63.100 0.017 0.000 0.883 14 P CB 0.213 31.924 31.700 0.020 0.000 0.788 15 A N 0.011 122.832 122.820 0.001 0.000 2.289 15 A HA 0.521 4.833 4.320 -0.013 0.000 0.298 15 A C -0.114 177.466 177.584 -0.008 0.000 1.208 15 A CA -0.298 51.733 52.037 -0.011 0.000 0.845 15 A CB 0.120 19.087 19.000 -0.055 0.000 1.125 15 A HN 0.054 nan 8.150 nan 0.000 0.517 16 V N 0.513 120.434 119.914 0.011 0.000 3.130 16 V HA 0.702 4.814 4.120 -0.013 0.000 0.310 16 V C -0.745 175.367 176.094 0.031 0.000 1.158 16 V CA -1.150 61.171 62.300 0.035 0.000 1.029 16 V CB 1.761 33.622 31.823 0.064 0.000 1.057 16 V HN 0.606 nan 8.190 nan 0.000 0.436 17 I N 2.055 122.660 120.570 0.058 0.000 2.359 17 I HA 0.550 4.712 4.170 -0.013 0.000 0.294 17 I C 1.184 177.370 176.117 0.114 0.000 0.987 17 I CA -0.138 61.145 61.300 -0.029 0.000 1.225 17 I CB 1.565 39.423 38.000 -0.236 0.000 1.366 17 I HN 0.811 nan 8.210 nan 0.000 0.466 18 R N 2.839 123.380 120.500 0.069 0.000 2.128 18 R HA 0.100 4.432 4.340 -0.013 0.000 0.211 18 R C 0.112 176.577 176.300 0.274 0.000 1.067 18 R CA 0.537 56.747 56.100 0.183 0.000 1.010 18 R CB 0.253 30.614 30.300 0.102 0.000 0.922 18 R HN 0.785 nan 8.270 nan 0.000 0.457 19 S N -0.300 115.398 115.700 -0.003 0.000 2.550 19 S HA 0.593 5.055 4.470 -0.013 0.000 0.270 19 S C -1.316 173.031 174.600 -0.423 0.000 1.145 19 S CA -1.043 57.135 58.200 -0.037 0.000 0.852 19 S CB 2.200 65.452 63.200 0.087 0.000 1.119 19 S HN 0.083 nan 8.310 nan 0.000 0.465 20 L N 1.492 122.416 121.223 -0.498 0.000 2.588 20 L HA 0.742 5.074 4.340 -0.013 0.000 0.263 20 L C -1.034 175.767 176.870 -0.114 0.000 0.935 20 L CA 0.084 54.633 54.840 -0.484 0.000 0.891 20 L CB 2.199 43.710 42.059 -0.914 0.000 1.318 20 L HN 1.134 nan 8.230 nan 0.000 0.409 21 T N 2.559 117.068 114.554 -0.075 0.000 2.824 21 T HA 0.707 5.049 4.350 -0.013 0.000 0.282 21 T C -1.125 173.416 174.700 -0.264 0.000 0.993 21 T CA -0.577 61.477 62.100 -0.077 0.000 0.967 21 T CB 1.581 70.426 68.868 -0.038 0.000 0.960 21 T HN 0.599 nan 8.240 nan 0.000 0.441 22 L N 2.604 123.443 121.223 -0.641 0.000 2.401 22 L HA 0.570 4.902 4.340 -0.013 0.000 0.263 22 L C -0.620 175.949 176.870 -0.502 0.000 1.004 22 L CA -0.296 54.188 54.840 -0.593 0.000 0.881 22 L CB 1.205 42.806 42.059 -0.763 0.000 1.219 22 L HN 0.822 nan 8.230 nan 0.000 0.441 23 E N 6.144 126.199 120.200 -0.243 0.000 2.214 23 E HA 0.560 4.902 4.350 -0.013 0.000 0.274 23 E C -2.421 174.129 176.600 -0.085 0.000 0.977 23 E CA -1.718 54.594 56.400 -0.147 0.000 0.827 23 E CB 1.479 31.125 29.700 -0.090 0.000 1.130 23 E HN 0.411 nan 8.360 nan 0.000 0.394 24 P HA 0.289 nan 4.420 nan 0.000 0.292 24 P C -1.172 176.108 177.300 -0.033 0.000 1.304 24 P CA -0.549 62.525 63.100 -0.043 0.000 0.848 24 P CB 1.113 32.806 31.700 -0.013 0.000 1.260 25 D N 0.159 120.560 120.400 0.001 0.000 2.593 25 D HA 0.391 5.023 4.640 -0.013 0.000 0.251 25 D C -1.989 174.346 176.300 0.058 0.000 1.140 25 D CA -1.892 52.136 54.000 0.048 0.000 0.855 25 D CB 0.499 41.350 40.800 0.087 0.000 1.267 25 D HN 0.199 nan 8.370 nan 0.000 0.532 26 P HA 0.344 nan 4.420 nan 0.000 0.274 26 P C -0.070 177.266 177.300 0.059 0.000 1.246 26 P CA -0.446 62.702 63.100 0.080 0.000 0.795 26 P CB 0.965 32.712 31.700 0.080 0.000 1.006 27 I N 1.285 121.896 120.570 0.070 0.000 2.452 27 I HA 0.125 4.287 4.170 -0.013 0.000 0.287 27 I C 0.732 176.880 176.117 0.051 0.000 1.079 27 I CA -0.239 61.090 61.300 0.048 0.000 1.387 27 I CB -0.032 37.999 38.000 0.052 0.000 1.404 27 I HN 0.143 nan 8.210 nan 0.000 0.522 28 I N 7.421 128.013 120.570 0.037 0.000 2.352 28 I HA 0.227 4.389 4.170 -0.013 0.000 0.290 28 I C -0.154 175.983 176.117 0.032 0.000 1.036 28 I CA -0.251 61.070 61.300 0.036 0.000 1.336 28 I CB 1.402 39.419 38.000 0.029 0.000 1.407 28 I HN 0.306 nan 8.210 nan 0.000 0.497 29 V N 9.237 129.171 119.914 0.034 0.000 2.487 29 V HA 0.549 4.661 4.120 -0.013 0.000 0.298 29 V C -2.403 173.705 176.094 0.023 0.000 1.028 29 V CA -2.056 60.259 62.300 0.026 0.000 0.860 29 V CB 2.239 34.076 31.823 0.024 0.000 0.991 29 V HN 0.481 nan 8.190 nan 0.000 0.427 30 P HA 0.689 nan 4.420 nan 0.000 0.274 30 P C 0.014 177.327 177.300 0.021 0.000 1.246 30 P CA 0.424 63.535 63.100 0.018 0.000 0.795 30 P CB 0.949 32.658 31.700 0.016 0.000 1.006 31 G N 0.039 108.853 108.800 0.022 0.000 2.356 31 G HA2 0.184 4.136 3.960 -0.013 0.000 0.288 31 G HA3 0.184 4.136 3.960 -0.013 0.000 0.288 31 G C -1.821 173.096 174.900 0.028 0.000 1.302 31 G CA -0.760 44.353 45.100 0.022 0.000 0.887 31 G HN 0.449 nan 8.290 nan 0.000 0.521 32 N N -0.976 117.739 118.700 0.025 0.000 2.384 32 N HA 0.731 5.463 4.740 -0.013 0.000 0.301 32 N C -0.188 175.343 175.510 0.035 0.000 1.133 32 N CA -0.237 52.833 53.050 0.034 0.000 0.853 32 N CB 2.349 40.845 38.487 0.016 0.000 1.241 32 N HN 1.104 nan 8.380 nan 0.000 0.502 33 V N -2.032 117.922 119.914 0.067 0.000 2.769 33 V HA 0.752 4.864 4.120 -0.013 0.000 0.312 33 V C -0.514 175.622 176.094 0.070 0.000 1.061 33 V CA -0.615 61.723 62.300 0.064 0.000 0.931 33 V CB 1.765 33.640 31.823 0.088 0.000 1.010 33 V HN 0.583 nan 8.190 nan 0.000 0.433 34 T N 6.131 120.694 114.554 0.016 0.000 2.788 34 T HA 0.629 4.971 4.350 -0.013 0.000 0.296 34 T C -0.556 174.144 174.700 0.001 0.000 1.009 34 T CA -0.123 61.970 62.100 -0.013 0.000 0.949 34 T CB 0.962 69.802 68.868 -0.046 0.000 0.946 34 T HN 0.826 nan 8.240 nan 0.000 0.453 35 L N 2.813 124.083 121.223 0.079 0.000 2.352 35 L HA 0.894 5.226 4.340 -0.013 0.000 0.269 35 L C -0.221 176.652 176.870 0.005 0.000 1.034 35 L CA -0.060 54.823 54.840 0.071 0.000 0.806 35 L CB 1.974 44.174 42.059 0.236 0.000 1.244 35 L HN 0.605 nan 8.230 nan 0.000 0.447 36 S N 2.695 118.369 115.700 -0.043 0.000 2.562 36 S HA 0.734 5.196 4.470 -0.013 0.000 0.274 36 S C -1.944 172.594 174.600 -0.103 0.000 1.160 36 S CA -0.360 57.797 58.200 -0.073 0.000 0.933 36 S CB 1.156 64.313 63.200 -0.072 0.000 1.100 36 S HN 0.953 nan 8.310 nan 0.000 0.468 37 V N 6.152 126.001 119.914 -0.109 0.000 2.932 37 V HA 0.789 4.901 4.120 -0.013 0.000 0.307 37 V C -1.449 174.581 176.094 -0.108 0.000 1.147 37 V CA -0.606 61.607 62.300 -0.144 0.000 0.951 37 V CB 2.252 33.983 31.823 -0.153 0.000 1.031 37 V HN 1.049 nan 8.190 nan 0.000 0.426 38 M N 4.915 124.445 119.600 -0.116 0.000 2.267 38 M HA 0.831 5.303 4.480 -0.013 0.000 0.289 38 M C -0.551 175.722 176.300 -0.045 0.000 1.043 38 M CA -0.069 55.202 55.300 -0.049 0.000 0.928 38 M CB 1.944 34.528 32.600 -0.027 0.000 1.613 38 M HN 0.957 nan 8.290 nan 0.000 0.450 39 G N 1.294 110.105 108.800 0.017 0.000 2.660 39 G HA2 0.711 4.663 3.960 -0.013 0.000 0.290 39 G HA3 0.711 4.663 3.960 -0.013 0.000 0.290 39 G C -1.857 173.117 174.900 0.123 0.000 1.432 39 G CA -0.282 44.834 45.100 0.028 0.000 0.807 39 G HN 0.817 nan 8.290 nan 0.000 0.485 40 S N -1.571 114.192 115.700 0.104 0.000 2.697 40 S HA 0.877 5.339 4.470 -0.013 0.000 0.289 40 S C -1.054 173.616 174.600 0.117 0.000 1.149 40 S CA -0.229 58.068 58.200 0.162 0.000 0.850 40 S CB 2.207 65.472 63.200 0.109 0.000 1.151 40 S HN 1.439 nan 8.310 nan 0.000 0.491 41 T N 0.565 115.209 114.554 0.150 0.000 3.237 41 T HA 0.423 4.765 4.350 -0.013 0.000 0.319 41 T C 0.479 175.243 174.700 0.107 0.000 1.037 41 T CA 0.068 62.231 62.100 0.104 0.000 1.048 41 T CB 0.967 69.893 68.868 0.097 0.000 1.081 41 T HN 1.192 nan 8.240 nan 0.000 0.455 42 S N 2.946 118.689 115.700 0.072 0.000 2.607 42 S HA 0.323 4.785 4.470 -0.013 0.000 0.224 42 S C 0.693 175.330 174.600 0.061 0.000 0.969 42 S CA 0.390 58.627 58.200 0.061 0.000 0.927 42 S CB -0.742 62.484 63.200 0.044 0.000 0.772 42 S HN 1.239 nan 8.310 nan 0.000 0.533 43 V N -4.047 115.910 119.914 0.072 0.000 3.087 43 V HA 0.690 4.802 4.120 -0.013 0.000 0.306 43 V C -3.537 172.614 176.094 0.096 0.000 1.187 43 V CA -2.871 59.471 62.300 0.071 0.000 0.999 43 V CB 1.422 33.277 31.823 0.054 0.000 1.049 43 V HN -0.140 nan 8.190 nan 0.000 0.431 44 P HA 0.401 nan 4.420 nan 0.000 0.271 44 P C -0.621 176.758 177.300 0.131 0.000 1.216 44 P CA 0.083 63.260 63.100 0.127 0.000 0.771 44 P CB 0.377 32.137 31.700 0.099 0.000 0.864 45 L N 2.553 123.889 121.223 0.188 0.000 2.407 45 L HA 0.298 4.630 4.340 -0.013 0.000 0.261 45 L C 0.383 177.391 176.870 0.230 0.000 1.108 45 L CA -0.287 54.671 54.840 0.197 0.000 0.995 45 L CB -0.108 42.079 42.059 0.214 0.000 1.349 45 L HN 0.360 nan 8.230 nan 0.000 0.423 46 S N -0.037 115.753 115.700 0.150 0.000 2.549 46 S HA 0.547 5.009 4.470 -0.013 0.000 0.297 46 S C 0.226 174.898 174.600 0.121 0.000 1.115 46 S CA -0.824 57.449 58.200 0.121 0.000 1.059 46 S CB 1.847 65.094 63.200 0.078 0.000 1.046 46 S HN 0.520 nan 8.310 nan 0.000 0.506 47 S N 2.054 117.825 115.700 0.118 0.000 2.566 47 S HA 0.219 4.681 4.470 -0.013 0.000 0.280 47 S C -2.111 172.549 174.600 0.099 0.000 1.343 47 S CA -0.747 57.528 58.200 0.125 0.000 1.036 47 S CB -0.766 62.502 63.200 0.112 0.000 0.866 47 S HN 0.749 nan 8.310 nan 0.000 0.526 48 P HA 0.313 nan 4.420 nan 0.000 0.276 48 P C -1.077 176.303 177.300 0.133 0.000 1.253 48 P CA -0.287 62.897 63.100 0.139 0.000 0.766 48 P CB 0.342 32.121 31.700 0.131 0.000 0.845 49 L N 3.376 124.704 121.223 0.175 0.000 2.341 49 L HA 0.511 4.843 4.340 -0.013 0.000 0.278 49 L C 0.452 177.415 176.870 0.156 0.000 1.005 49 L CA -0.743 54.198 54.840 0.169 0.000 0.818 49 L CB 2.340 44.558 42.059 0.264 0.000 1.259 49 L HN 0.389 nan 8.230 nan 0.000 0.418 50 K N 2.495 122.930 120.400 0.059 0.000 2.324 50 K HA 0.703 5.015 4.320 -0.013 0.000 0.253 50 K C -1.660 174.910 176.600 -0.050 0.000 0.932 50 K CA -0.570 55.730 56.287 0.023 0.000 0.799 50 K CB 2.435 34.924 32.500 -0.017 0.000 1.154 50 K HN 0.332 nan 8.250 nan 0.000 0.425 51 V N 3.332 123.227 119.914 -0.032 0.000 2.483 51 V HA 0.300 4.412 4.120 -0.013 0.000 0.297 51 V C -1.009 175.067 176.094 -0.030 0.000 1.027 51 V CA -0.919 61.319 62.300 -0.104 0.000 0.855 51 V CB 1.743 33.419 31.823 -0.245 0.000 0.995 51 V HN 0.779 nan 8.190 nan 0.000 0.424 52 D N 5.118 125.471 120.400 -0.079 0.000 2.381 52 D HA 0.551 5.183 4.640 -0.013 0.000 0.235 52 D C -0.582 175.665 176.300 -0.088 0.000 1.068 52 D CA -0.115 53.827 54.000 -0.096 0.000 0.832 52 D CB 2.347 43.094 40.800 -0.089 0.000 1.101 52 D HN 0.332 nan 8.370 nan 0.000 0.515 53 L N 1.285 122.451 121.223 -0.096 0.000 2.334 53 L HA 0.603 4.935 4.340 -0.013 0.000 0.272 53 L C -0.165 176.661 176.870 -0.075 0.000 1.020 53 L CA -1.060 53.737 54.840 -0.071 0.000 0.812 53 L CB 2.132 44.166 42.059 -0.041 0.000 1.264 53 L HN -0.000 nan 8.230 nan 0.000 0.439 54 V N 3.355 123.236 119.914 -0.055 0.000 2.501 54 V HA 0.216 4.328 4.120 -0.013 0.000 0.277 54 V C -0.555 175.528 176.094 -0.018 0.000 1.004 54 V CA -0.344 61.931 62.300 -0.042 0.000 0.862 54 V CB 1.739 33.533 31.823 -0.048 0.000 1.035 54 V HN 0.415 nan 8.190 nan 0.000 0.448 55 L N 4.465 125.690 121.223 0.002 0.000 2.305 55 L HA 0.637 4.969 4.340 -0.013 0.000 0.281 55 L C 0.001 176.933 176.870 0.103 0.000 1.085 55 L CA 0.844 55.710 54.840 0.044 0.000 0.813 55 L CB 0.946 43.022 42.059 0.028 0.000 1.157 55 L HN 0.653 nan 8.230 nan 0.000 0.436 56 E N 4.213 124.521 120.200 0.180 0.000 2.314 56 E HA 0.426 4.768 4.350 -0.013 0.000 0.272 56 E C -1.444 175.447 176.600 0.485 0.000 0.884 56 E CA -0.971 55.600 56.400 0.285 0.000 0.753 56 E CB 2.416 32.263 29.700 0.244 0.000 1.213 56 E HN 0.465 nan 8.360 nan 0.000 0.432 57 K N 1.606 122.245 120.400 0.398 0.000 2.328 57 K HA 0.286 4.598 4.320 -0.013 0.000 0.246 57 K C -1.049 175.501 176.600 -0.084 0.000 0.955 57 K CA -0.575 55.824 56.287 0.187 0.000 0.817 57 K CB 1.879 34.409 32.500 0.050 0.000 1.208 57 K HN 0.461 nan 8.250 nan 0.000 0.432 58 E N 2.135 121.977 120.200 -0.597 0.000 2.249 58 E HA 0.304 4.646 4.350 -0.013 0.000 0.280 58 E C -1.504 174.791 176.600 -0.508 0.000 1.016 58 E CA -0.695 55.102 56.400 -1.006 0.000 0.830 58 E CB 1.422 30.246 29.700 -1.460 0.000 1.081 58 E HN 0.231 nan 8.360 nan 0.000 0.395 59 V N 3.514 123.199 119.914 -0.382 0.000 2.532 59 V HA 0.339 4.451 4.120 -0.013 0.000 0.294 59 V C -0.053 175.935 176.094 -0.177 0.000 1.036 59 V CA -0.010 62.160 62.300 -0.217 0.000 0.876 59 V CB 1.286 33.035 31.823 -0.123 0.000 1.012 59 V HN 0.943 nan 8.190 nan 0.000 0.432 60 A N 3.951 126.680 122.820 -0.150 0.000 2.748 60 A HA 0.040 4.352 4.320 -0.013 0.000 0.297 60 A C 1.806 179.319 177.584 -0.119 0.000 1.508 60 A CA 1.833 53.804 52.037 -0.110 0.000 0.799 60 A CB -1.421 17.538 19.000 -0.069 0.000 1.011 60 A HN 2.657 nan 8.150 nan 0.000 0.500 61 G N -2.680 106.015 108.800 -0.176 0.000 2.339 61 G HA2 -0.031 3.921 3.960 -0.013 0.000 0.209 61 G HA3 -0.031 3.921 3.960 -0.013 0.000 0.209 61 G C 0.236 175.024 174.900 -0.187 0.000 1.015 61 G CA 0.246 45.253 45.100 -0.154 0.000 0.635 61 G HN 2.218 nan 8.290 nan 0.000 0.499 62 L N -3.155 117.947 121.223 -0.201 0.000 2.354 62 L HA 0.891 5.223 4.340 -0.013 0.000 0.264 62 L C -0.422 176.308 176.870 -0.233 0.000 1.008 62 L CA -1.734 53.017 54.840 -0.149 0.000 0.819 62 L CB 1.023 43.072 42.059 -0.016 0.000 1.339 62 L HN 0.042 nan 8.230 nan 0.000 0.420 63 W N 2.874 124.166 121.300 -0.014 0.000 2.287 63 W HA 0.568 5.225 4.660 -0.004 0.000 0.313 63 W C 0.156 176.673 176.519 -0.003 0.000 1.267 63 W CA -0.358 56.981 57.345 -0.010 0.000 1.201 63 W CB 0.988 30.444 29.460 -0.007 0.000 1.196 63 W HN 0.424 nan 8.180 nan 0.000 0.536 64 I N 0.973 121.656 120.570 0.188 0.000 2.354 64 I HA 0.492 4.654 4.170 -0.013 0.000 0.292 64 I C -0.112 176.087 176.117 0.137 0.000 0.989 64 I CA -1.425 59.948 61.300 0.122 0.000 1.188 64 I CB 1.433 39.470 38.000 0.062 0.000 1.342 64 I HN 0.284 nan 8.210 nan 0.000 0.457 65 K N 6.485 126.945 120.400 0.100 0.000 2.416 65 K HA 0.350 4.662 4.320 -0.013 0.000 0.283 65 K C -0.778 175.863 176.600 0.068 0.000 1.037 65 K CA -0.062 56.272 56.287 0.079 0.000 0.995 65 K CB 0.545 33.072 32.500 0.045 0.000 0.938 65 K HN 0.724 nan 8.250 nan 0.000 0.475 66 I N 8.427 129.041 120.570 0.073 0.000 2.301 66 I HA 0.197 4.359 4.170 -0.013 0.000 0.292 66 I C -1.910 174.223 176.117 0.027 0.000 1.046 66 I CA -2.590 58.746 61.300 0.060 0.000 1.282 66 I CB 1.271 39.319 38.000 0.080 0.000 1.409 66 I HN 0.593 nan 8.210 nan 0.000 0.484 67 P HA -0.096 nan 4.420 nan 0.000 0.271 67 P C -0.645 176.648 177.300 -0.011 0.000 1.238 67 P CA -0.391 62.709 63.100 -0.000 0.000 0.794 67 P CB 0.463 32.166 31.700 0.005 0.000 0.959 68 c N 1.839 120.421 118.600 -0.030 0.000 2.265 68 c HA 0.509 5.071 4.570 -0.013 0.000 0.332 68 c C -0.445 173.636 174.090 -0.016 0.000 1.248 68 c CA 0.287 56.590 56.329 -0.042 0.000 1.727 68 c CB -1.476 40.977 42.510 -0.095 0.000 2.348 68 c HN 0.505 nan 8.230 nan 0.000 0.519 69 T N 5.139 119.698 114.554 0.007 0.000 2.906 69 T HA 0.377 4.719 4.350 -0.013 0.000 0.302 69 T C -0.689 174.047 174.700 0.059 0.000 1.002 69 T CA -0.209 61.907 62.100 0.027 0.000 0.988 69 T CB 0.903 69.786 68.868 0.026 0.000 0.972 69 T HN 0.928 nan 8.240 nan 0.000 0.447 70 D N 1.856 122.300 120.400 0.074 0.000 2.890 70 D HA -0.314 4.318 4.640 -0.013 0.000 0.226 70 D C 0.126 176.577 176.300 0.251 0.000 1.207 70 D CA 0.889 54.967 54.000 0.129 0.000 0.764 70 D CB -1.987 38.868 40.800 0.092 0.000 0.948 70 D HN 0.803 nan 8.370 nan 0.000 0.404 71 Y N -2.218 118.127 120.300 0.074 0.000 4.539 71 Y HA -0.332 4.210 4.550 -0.013 0.000 0.310 71 Y C 0.053 176.038 175.900 0.142 0.000 1.063 71 Y CA 1.421 59.618 58.100 0.162 0.000 1.767 71 Y CB -1.293 37.261 38.460 0.157 0.000 0.963 71 Y HN 0.514 nan 8.280 nan 0.000 0.425 72 I N 0.564 121.224 120.570 0.149 0.000 2.460 72 I HA 0.606 4.768 4.170 -0.013 0.000 0.298 72 I C 0.865 176.989 176.117 0.012 0.000 0.989 72 I CA 0.780 62.124 61.300 0.075 0.000 1.173 72 I CB 1.527 39.572 38.000 0.076 0.000 1.338 72 I HN 0.400 nan 8.210 nan 0.000 0.456 73 G N 3.300 112.095 108.800 -0.008 0.000 2.500 73 G HA2 -0.173 3.779 3.960 -0.013 0.000 0.209 73 G HA3 -0.173 3.779 3.960 -0.013 0.000 0.209 73 G C -0.302 174.568 174.900 -0.051 0.000 1.283 73 G CA -0.467 44.621 45.100 -0.019 0.000 0.960 73 G HN 0.543 nan 8.290 nan 0.000 0.528 74 S N 0.577 116.247 115.700 -0.051 0.000 3.988 74 S HA 0.336 4.798 4.470 -0.013 0.000 0.180 74 S C 0.722 175.236 174.600 -0.143 0.000 1.242 74 S CA 0.445 58.599 58.200 -0.077 0.000 0.947 74 S CB -1.272 61.898 63.200 -0.050 0.000 1.519 74 S HN 0.807 nan 8.310 nan 0.000 0.439 75 c N 1.424 119.887 118.600 -0.228 0.000 2.362 75 c HA 0.622 5.184 4.570 -0.013 0.000 0.363 75 c C 1.075 174.849 174.090 -0.527 0.000 1.220 75 c CA -0.795 55.283 56.329 -0.419 0.000 2.379 75 c CB 0.785 42.902 42.510 -0.655 0.000 2.351 75 c HN 0.418 nan 8.230 nan 0.000 0.582 76 T N 1.505 115.709 114.554 -0.583 0.000 2.809 76 T HA 0.495 4.837 4.350 -0.013 0.000 0.284 76 T C -0.957 173.398 174.700 -0.574 0.000 0.992 76 T CA 0.042 61.877 62.100 -0.442 0.000 0.957 76 T CB 0.276 69.005 68.868 -0.232 0.000 0.942 76 T HN 0.382 nan 8.240 nan 0.000 0.439 77 F N 2.007 121.918 119.950 -0.065 0.000 2.332 77 F HA 0.348 4.866 4.527 -0.014 0.000 0.368 77 F C 1.572 177.345 175.800 -0.045 0.000 1.110 77 F CA -0.824 57.168 58.000 -0.014 0.000 1.087 77 F CB 1.225 40.267 39.000 0.071 0.000 1.235 77 F HN 0.639 nan 8.300 nan 0.000 0.470 78 E N 1.649 121.837 120.200 -0.020 0.000 2.150 78 E HA -0.124 4.218 4.350 -0.013 0.000 0.193 78 E C 0.105 176.443 176.600 -0.437 0.000 0.985 78 E CA 0.930 57.163 56.400 -0.278 0.000 0.814 78 E CB 0.209 29.635 29.700 -0.458 0.000 0.752 78 E HN 0.508 nan 8.360 nan 0.000 0.466 79 H N -0.452 118.735 119.070 0.196 0.000 2.541 79 H HA 0.058 4.606 4.556 -0.013 0.000 0.246 79 H C -0.268 175.184 175.328 0.207 0.000 1.341 79 H CA -0.395 55.757 56.048 0.172 0.000 1.469 79 H CB 0.283 30.113 29.762 0.112 0.000 1.472 79 H HN 0.171 nan 8.280 nan 0.000 0.503 80 F N 1.388 121.423 119.950 0.142 0.000 2.186 80 F HA -0.170 4.349 4.527 -0.013 0.000 0.299 80 F C 1.789 177.652 175.800 0.105 0.000 1.090 80 F CA 1.012 59.068 58.000 0.093 0.000 1.307 80 F CB -0.081 38.955 39.000 0.060 0.000 1.019 80 F HN 0.372 nan 8.300 nan 0.000 0.489 81 c N 0.621 119.261 118.600 0.067 0.000 2.440 81 c HA -0.160 4.402 4.570 -0.013 0.000 0.278 81 c C 2.418 176.475 174.090 -0.056 0.000 1.295 81 c CA 1.119 57.434 56.329 -0.024 0.000 1.738 81 c CB -1.100 41.465 42.510 0.091 0.000 1.987 81 c HN 0.471 nan 8.230 nan 0.000 0.492 82 D N 0.753 121.162 120.400 0.015 0.000 2.219 82 D HA -0.076 4.556 4.640 -0.013 0.000 0.205 82 D C 2.113 178.402 176.300 -0.017 0.000 0.970 82 D CA 0.933 54.939 54.000 0.010 0.000 0.851 82 D CB -0.232 40.598 40.800 0.051 0.000 0.943 82 D HN 0.340 nan 8.370 nan 0.000 0.488 83 V N 1.220 121.098 119.914 -0.059 0.000 2.453 83 V HA -0.170 3.942 4.120 -0.013 0.000 0.247 83 V C 2.599 178.595 176.094 -0.162 0.000 1.048 83 V CA 0.955 63.202 62.300 -0.088 0.000 1.049 83 V CB -0.309 31.437 31.823 -0.130 0.000 0.672 83 V HN 0.153 nan 8.190 nan 0.000 0.457 84 L N -0.333 120.718 121.223 -0.286 0.000 2.056 84 L HA -0.137 4.195 4.340 -0.013 0.000 0.207 84 L C 1.997 178.877 176.870 0.017 0.000 1.078 84 L CA 1.489 56.206 54.840 -0.205 0.000 0.749 84 L CB -0.589 41.306 42.059 -0.273 0.000 0.901 84 L HN 0.290 nan 8.230 nan 0.000 0.433 85 D N -0.811 119.618 120.400 0.048 0.000 2.392 85 D HA -0.098 4.534 4.640 -0.013 0.000 0.228 85 D C 1.936 178.240 176.300 0.006 0.000 1.003 85 D CA 0.852 54.876 54.000 0.040 0.000 0.917 85 D CB 0.193 40.957 40.800 -0.060 0.000 0.890 85 D HN 0.277 nan 8.370 nan 0.000 0.532 86 M N -1.189 118.410 119.600 -0.002 0.000 2.653 86 M HA 0.145 4.617 4.480 -0.013 0.000 0.259 86 M C 1.541 177.834 176.300 -0.012 0.000 1.244 86 M CA 0.222 55.516 55.300 -0.010 0.000 1.163 86 M CB 0.668 33.262 32.600 -0.011 0.000 1.309 86 M HN -0.012 nan 8.290 nan 0.000 0.509 87 L N -0.192 121.021 121.223 -0.018 0.000 2.049 87 L HA 0.006 4.338 4.340 -0.013 0.000 0.203 87 L C 0.204 177.075 176.870 0.001 0.000 1.074 87 L CA 0.779 55.603 54.840 -0.028 0.000 0.749 87 L CB -0.070 41.959 42.059 -0.050 0.000 0.907 87 L HN 0.171 nan 8.230 nan 0.000 0.439 88 I N 0.583 121.178 120.570 0.042 0.000 2.361 88 I HA 0.258 4.420 4.170 -0.013 0.000 0.282 88 I C -2.288 173.937 176.117 0.180 0.000 1.075 88 I CA -2.237 59.116 61.300 0.090 0.000 1.205 88 I CB 0.567 38.585 38.000 0.030 0.000 1.406 88 I HN -0.226 nan 8.210 nan 0.000 0.481 89 P HA -0.085 nan 4.420 nan 0.000 0.261 89 P C 1.345 178.644 177.300 -0.001 0.000 1.173 89 P CA 0.374 63.488 63.100 0.024 0.000 0.760 89 P CB 0.519 32.222 31.700 0.005 0.000 0.783 90 T N 2.188 116.677 114.554 -0.109 0.000 2.903 90 T HA -0.186 4.156 4.350 -0.013 0.000 0.263 90 T C 1.043 175.681 174.700 -0.104 0.000 1.100 90 T CA 1.990 63.963 62.100 -0.211 0.000 1.135 90 T CB -0.905 67.851 68.868 -0.187 0.000 0.807 90 T HN 0.607 nan 8.240 nan 0.000 0.542 91 G N 0.330 109.107 108.800 -0.039 0.000 4.943 91 G HA2 0.535 4.487 3.960 -0.013 0.000 0.315 91 G HA3 0.535 4.487 3.960 -0.013 0.000 0.315 91 G C -1.002 173.904 174.900 0.010 0.000 1.437 91 G CA -0.354 44.737 45.100 -0.015 0.000 1.027 91 G HN 0.385 nan 8.290 nan 0.000 0.567 92 E N 0.810 121.032 120.200 0.037 0.000 2.375 92 E HA 0.515 4.857 4.350 -0.013 0.000 0.280 92 E C -2.666 173.967 176.600 0.055 0.000 0.972 92 E CA -1.270 55.153 56.400 0.039 0.000 0.782 92 E CB 2.130 31.851 29.700 0.036 0.000 1.229 92 E HN 0.102 nan 8.360 nan 0.000 0.439 93 P HA 0.123 nan 4.420 nan 0.000 0.268 93 P C -0.389 176.932 177.300 0.035 0.000 1.208 93 P CA -0.350 62.772 63.100 0.035 0.000 0.777 93 P CB 0.446 32.159 31.700 0.021 0.000 0.875 94 c N 3.079 121.697 118.600 0.029 0.000 2.700 94 c HA 0.186 4.748 4.570 -0.013 0.000 0.397 94 c C -1.314 172.788 174.090 0.019 0.000 1.301 94 c CA -0.549 55.781 56.329 0.002 0.000 2.219 94 c CB -0.863 41.645 42.510 -0.003 0.000 2.699 94 c HN 0.605 nan 8.230 nan 0.000 0.669 95 P HA 0.158 nan 4.420 nan 0.000 0.296 95 P C -0.404 176.933 177.300 0.062 0.000 1.295 95 P CA -0.013 63.110 63.100 0.039 0.000 0.754 95 P CB 0.372 32.097 31.700 0.042 0.000 1.311 96 E N -0.180 120.068 120.200 0.080 0.000 2.263 96 E HA 0.235 4.577 4.350 -0.013 0.000 0.264 96 E C -1.751 174.943 176.600 0.156 0.000 0.923 96 E CA -1.674 54.785 56.400 0.098 0.000 0.802 96 E CB 0.566 30.302 29.700 0.059 0.000 1.228 96 E HN 0.357 nan 8.360 nan 0.000 0.417 97 P HA 0.062 nan 4.420 nan 0.000 0.253 97 P C 0.936 178.405 177.300 0.282 0.000 1.281 97 P CA 0.106 63.333 63.100 0.212 0.000 0.792 97 P CB 0.326 32.170 31.700 0.240 0.000 1.193 98 L N 0.513 121.855 121.223 0.197 0.000 2.046 98 L HA -0.083 4.249 4.340 -0.013 0.000 0.208 98 L C 2.901 179.864 176.870 0.154 0.000 1.077 98 L CA 1.736 56.685 54.840 0.181 0.000 0.747 98 L CB -1.112 41.020 42.059 0.121 0.000 0.896 98 L HN -0.020 nan 8.230 nan 0.000 0.432 99 R N -0.998 119.558 120.500 0.094 0.000 2.073 99 R HA -0.152 4.180 4.340 -0.013 0.000 0.234 99 R C 2.087 178.389 176.300 0.004 0.000 1.134 99 R CA 1.862 57.990 56.100 0.047 0.000 0.952 99 R CB -0.309 30.003 30.300 0.020 0.000 0.850 99 R HN 0.318 nan 8.270 nan 0.000 0.433 100 T N -0.140 114.382 114.554 -0.053 0.000 2.778 100 T HA -0.189 4.153 4.350 -0.013 0.000 0.269 100 T C 0.537 174.980 174.700 -0.427 0.000 1.050 100 T CA 1.499 63.423 62.100 -0.294 0.000 1.137 100 T CB -0.218 68.355 68.868 -0.492 0.000 0.860 100 T HN 0.391 nan 8.240 nan 0.000 0.468 101 Y N 0.071 120.386 120.300 0.025 0.000 2.720 101 Y HA 0.472 5.015 4.550 -0.013 0.000 0.277 101 Y C 1.581 177.504 175.900 0.038 0.000 1.144 101 Y CA -0.720 57.397 58.100 0.028 0.000 1.221 101 Y CB -0.074 38.406 38.460 0.033 0.000 1.163 101 Y HN 0.220 nan 8.280 nan 0.000 0.537 102 G N 1.128 110.002 108.800 0.123 0.000 2.296 102 G HA2 -0.321 3.631 3.960 -0.013 0.000 0.282 102 G HA3 -0.321 3.631 3.960 -0.013 0.000 0.282 102 G C -0.020 174.963 174.900 0.138 0.000 1.014 102 G CA 0.158 45.318 45.100 0.100 0.000 0.812 102 G HN 0.378 nan 8.290 nan 0.000 0.508 103 L N 1.446 122.780 121.223 0.184 0.000 2.349 103 L HA 0.435 4.767 4.340 -0.013 0.000 0.275 103 L C -1.083 175.910 176.870 0.205 0.000 1.115 103 L CA -1.969 53.011 54.840 0.234 0.000 0.820 103 L CB 0.982 43.182 42.059 0.235 0.000 1.135 103 L HN 0.036 nan 8.230 nan 0.000 0.445 104 P HA 0.143 nan 4.420 nan 0.000 0.279 104 P C -0.505 176.917 177.300 0.205 0.000 1.252 104 P CA -0.611 62.596 63.100 0.178 0.000 0.811 104 P CB 1.528 33.319 31.700 0.152 0.000 1.035 105 c N -0.590 118.007 118.600 -0.005 0.000 3.144 105 c HA 0.599 5.161 4.570 -0.013 0.000 0.253 105 c C -0.338 173.499 174.090 -0.422 0.000 2.010 105 c CA -0.623 55.650 56.329 -0.092 0.000 1.698 105 c CB -1.911 40.473 42.510 -0.209 0.000 3.346 105 c HN 0.609 nan 8.230 nan 0.000 0.449 106 H N -1.382 117.579 119.070 -0.182 0.000 3.079 106 H HA 0.512 5.060 4.556 -0.013 0.000 0.356 106 H C -0.498 174.428 175.328 -0.670 0.000 1.221 106 H CA -0.581 55.303 56.048 -0.273 0.000 1.185 106 H CB 0.950 30.602 29.762 -0.183 0.000 1.882 106 H HN 0.326 nan 8.280 nan 0.000 0.543 107 c N 3.470 121.909 118.600 -0.268 0.000 2.656 107 c HA 0.282 4.844 4.570 -0.013 0.000 0.391 107 c C -1.555 172.401 174.090 -0.223 0.000 1.300 107 c CA -0.771 55.364 56.329 -0.323 0.000 2.302 107 c CB -0.467 42.060 42.510 0.029 0.000 2.655 107 c HN 0.558 nan 8.230 nan 0.000 0.656 108 P HA 0.408 nan 4.420 nan 0.000 0.284 108 P C -1.481 175.679 177.300 -0.234 0.000 1.258 108 P CA -0.304 62.726 63.100 -0.117 0.000 0.824 108 P CB 0.658 32.358 31.700 0.001 0.000 1.038 109 F N 2.326 122.332 119.950 0.093 0.000 2.371 109 F HA 0.222 4.742 4.527 -0.013 0.000 0.363 109 F C 1.541 177.440 175.800 0.167 0.000 1.122 109 F CA -0.659 57.416 58.000 0.125 0.000 1.129 109 F CB 0.871 39.875 39.000 0.006 0.000 1.173 109 F HN 0.148 nan 8.300 nan 0.000 0.489 110 K N 2.439 123.028 120.400 0.314 0.000 2.230 110 K HA 0.164 4.476 4.320 -0.013 0.000 0.253 110 K C -0.074 176.692 176.600 0.278 0.000 1.008 110 K CA -0.384 56.039 56.287 0.227 0.000 0.910 110 K CB 0.500 33.082 32.500 0.137 0.000 0.994 110 K HN 0.610 nan 8.250 nan 0.000 0.495 111 E N -0.429 119.875 120.200 0.173 0.000 2.438 111 E HA 0.331 4.673 4.350 -0.013 0.000 0.261 111 E C 0.348 177.023 176.600 0.125 0.000 1.103 111 E CA 0.859 57.352 56.400 0.155 0.000 0.959 111 E CB 0.274 30.029 29.700 0.091 0.000 0.958 111 E HN 0.797 nan 8.360 nan 0.000 0.447 112 G N 0.348 109.216 108.800 0.113 0.000 2.353 112 G HA2 -0.035 3.917 3.960 -0.013 0.000 0.424 112 G HA3 -0.035 3.917 3.960 -0.013 0.000 0.424 112 G C -0.855 174.047 174.900 0.004 0.000 1.320 112 G CA -0.874 44.219 45.100 -0.011 0.000 0.995 112 G HN 0.428 nan 8.290 nan 0.000 0.580 113 T N 0.325 114.807 114.554 -0.121 0.000 2.928 113 T HA 0.717 5.059 4.350 -0.013 0.000 0.284 113 T C -1.098 173.457 174.700 -0.241 0.000 1.008 113 T CA 0.129 62.210 62.100 -0.031 0.000 1.057 113 T CB 1.002 69.862 68.868 -0.015 0.000 1.018 113 T HN 0.457 nan 8.240 nan 0.000 0.493 114 Y N 0.286 120.593 120.300 0.011 0.000 2.512 114 Y HA 0.637 5.179 4.550 -0.013 0.000 0.348 114 Y C 0.212 176.102 175.900 -0.018 0.000 0.990 114 Y CA -0.969 57.138 58.100 0.011 0.000 1.033 114 Y CB 2.348 40.814 38.460 0.011 0.000 1.259 114 Y HN 0.585 nan 8.280 nan 0.000 0.461 115 S N 2.422 118.188 115.700 0.111 0.000 2.572 115 S HA 0.662 5.124 4.470 -0.013 0.000 0.274 115 S C -2.378 172.189 174.600 -0.055 0.000 1.150 115 S CA -0.490 57.719 58.200 0.015 0.000 0.944 115 S CB 0.911 64.105 63.200 -0.009 0.000 1.071 115 S HN 0.581 nan 8.310 nan 0.000 0.479 116 L N 6.352 127.508 121.223 -0.111 0.000 2.345 116 L HA 0.695 5.027 4.340 -0.013 0.000 0.274 116 L C -2.688 174.025 176.870 -0.262 0.000 0.999 116 L CA -1.711 52.995 54.840 -0.223 0.000 0.849 116 L CB 1.299 43.288 42.059 -0.117 0.000 1.220 116 L HN 0.412 nan 8.230 nan 0.000 0.422 117 P HA 0.073 nan 4.420 nan 0.000 0.270 117 P C -0.981 176.189 177.300 -0.217 0.000 1.223 117 P CA -0.198 62.725 63.100 -0.294 0.000 0.785 117 P CB 0.366 31.848 31.700 -0.364 0.000 0.923 118 K N 1.490 121.815 120.400 -0.124 0.000 2.405 118 K HA 0.114 4.426 4.320 -0.013 0.000 0.276 118 K C 0.067 176.599 176.600 -0.113 0.000 1.099 118 K CA 0.680 56.910 56.287 -0.096 0.000 1.120 118 K CB -0.294 32.167 32.500 -0.064 0.000 0.877 118 K HN 0.431 nan 8.250 nan 0.000 0.472 119 S N 2.129 117.740 115.700 -0.149 0.000 2.689 119 S HA 0.327 4.789 4.470 -0.013 0.000 0.306 119 S C -0.733 173.646 174.600 -0.368 0.000 1.104 119 S CA -0.910 57.133 58.200 -0.261 0.000 0.973 119 S CB 1.991 64.983 63.200 -0.346 0.000 1.121 119 S HN 0.622 nan 8.310 nan 0.000 0.523 120 E N 0.047 119.929 120.200 -0.530 0.000 2.238 120 E HA 0.634 4.976 4.350 -0.013 0.000 0.267 120 E C -1.823 174.363 176.600 -0.690 0.000 0.887 120 E CA -0.489 55.651 56.400 -0.435 0.000 0.769 120 E CB 0.888 30.465 29.700 -0.205 0.000 1.187 120 E HN 0.424 nan 8.360 nan 0.000 0.416 121 F N 1.462 121.401 119.950 -0.019 0.000 2.588 121 F HA 0.445 4.963 4.527 -0.014 0.000 0.314 121 F C -0.645 175.146 175.800 -0.014 0.000 1.069 121 F CA -0.966 57.025 58.000 -0.015 0.000 0.931 121 F CB 1.836 40.824 39.000 -0.020 0.000 1.260 121 F HN 0.145 nan 8.300 nan 0.000 0.465 122 V N 2.857 122.883 119.914 0.187 0.000 2.370 122 V HA 0.326 4.438 4.120 -0.013 0.000 0.279 122 V C -0.443 175.699 176.094 0.079 0.000 1.029 122 V CA -0.872 61.486 62.300 0.097 0.000 0.870 122 V CB 1.377 33.237 31.823 0.061 0.000 0.984 122 V HN 0.516 nan 8.190 nan 0.000 0.451 123 V N 8.122 128.070 119.914 0.055 0.000 2.338 123 V HA 0.196 4.308 4.120 -0.013 0.000 0.255 123 V C -1.922 174.185 176.094 0.023 0.000 1.082 123 V CA -1.609 60.710 62.300 0.031 0.000 0.951 123 V CB 0.209 32.047 31.823 0.025 0.000 1.102 123 V HN 0.747 nan 8.190 nan 0.000 0.489 124 P HA -0.089 nan 4.420 nan 0.000 0.272 124 P C 0.041 177.347 177.300 0.010 0.000 1.210 124 P CA 0.390 63.498 63.100 0.014 0.000 0.789 124 P CB 0.398 32.103 31.700 0.009 0.000 0.849 125 D N 1.700 122.105 120.400 0.010 0.000 2.889 125 D HA 0.058 4.690 4.640 -0.013 0.000 0.243 125 D C 1.264 177.568 176.300 0.006 0.000 1.270 125 D CA -0.085 53.920 54.000 0.009 0.000 0.838 125 D CB -0.350 40.457 40.800 0.011 0.000 1.040 125 D HN 0.297 nan 8.370 nan 0.000 0.480 126 L N 0.633 121.856 121.223 0.001 0.000 2.386 126 L HA -0.247 4.085 4.340 -0.013 0.000 0.220 126 L C 0.657 177.526 176.870 -0.003 0.000 1.115 126 L CA 1.151 55.989 54.840 -0.003 0.000 0.780 126 L CB -0.983 41.070 42.059 -0.010 0.000 0.902 126 L HN 0.219 nan 8.230 nan 0.000 0.442 127 E N -0.738 119.462 120.200 -0.000 0.000 2.476 127 E HA -0.226 4.116 4.350 -0.013 0.000 0.251 127 E C -0.021 176.576 176.600 -0.005 0.000 1.130 127 E CA 0.022 56.425 56.400 0.004 0.000 0.736 127 E CB -1.696 28.012 29.700 0.012 0.000 1.298 127 E HN 0.430 nan 8.360 nan 0.000 0.400 128 L N 0.075 121.282 121.223 -0.027 0.000 2.475 128 L HA 0.300 4.632 4.340 -0.013 0.000 0.253 128 L C -1.641 175.171 176.870 -0.097 0.000 1.198 128 L CA -1.742 53.062 54.840 -0.061 0.000 0.814 128 L CB -0.079 41.931 42.059 -0.082 0.000 1.134 128 L HN -0.155 nan 8.230 nan 0.000 0.478 129 P HA -0.024 nan 4.420 nan 0.000 0.262 129 P C 0.313 177.385 177.300 -0.380 0.000 1.199 129 P CA 0.286 63.175 63.100 -0.352 0.000 0.763 129 P CB 0.930 32.121 31.700 -0.848 0.000 0.790 130 S N 4.221 119.849 115.700 -0.119 0.000 2.356 130 S HA -0.118 4.344 4.470 -0.013 0.000 0.223 130 S C 1.536 176.127 174.600 -0.015 0.000 1.032 130 S CA 1.025 59.215 58.200 -0.017 0.000 1.005 130 S CB -0.649 62.611 63.200 0.099 0.000 0.867 130 S HN 0.637 nan 8.310 nan 0.000 0.449 131 W N 0.621 121.933 121.300 0.020 0.000 2.364 131 W HA 0.014 4.664 4.660 -0.018 0.000 0.281 131 W C 1.697 178.225 176.519 0.016 0.000 1.219 131 W CA 0.191 57.543 57.345 0.011 0.000 1.220 131 W CB -1.052 28.410 29.460 0.004 0.000 1.127 131 W HN 0.295 nan 8.180 nan 0.000 0.556 132 L N 1.012 121.800 121.223 -0.726 0.000 2.202 132 L HA -0.035 4.297 4.340 -0.013 0.000 0.205 132 L C 2.462 179.191 176.870 -0.234 0.000 1.083 132 L CA 1.983 56.443 54.840 -0.633 0.000 0.790 132 L CB -1.227 40.219 42.059 -1.021 0.000 0.942 132 L HN 0.002 nan 8.230 nan 0.000 0.452 133 T N -0.289 114.155 114.554 -0.184 0.000 2.732 133 T HA -0.056 4.286 4.350 -0.013 0.000 0.261 133 T C 0.754 175.507 174.700 0.087 0.000 1.040 133 T CA 0.713 62.803 62.100 -0.017 0.000 1.145 133 T CB -0.076 68.771 68.868 -0.034 0.000 0.866 133 T HN 0.321 nan 8.240 nan 0.000 0.427 134 T N 1.729 116.306 114.554 0.039 0.000 2.946 134 T HA 0.468 4.810 4.350 -0.013 0.000 0.312 134 T C 0.351 175.041 174.700 -0.017 0.000 1.066 134 T CA 0.404 62.532 62.100 0.047 0.000 1.138 134 T CB 0.400 69.294 68.868 0.044 0.000 1.014 134 T HN 0.725 nan 8.240 nan 0.000 0.544 135 G N 2.364 111.132 108.800 -0.054 0.000 2.361 135 G HA2 0.145 4.097 3.960 -0.013 0.000 0.305 135 G HA3 0.145 4.097 3.960 -0.013 0.000 0.305 135 G C -1.747 172.969 174.900 -0.306 0.000 1.367 135 G CA -1.103 43.853 45.100 -0.239 0.000 0.951 135 G HN 0.614 nan 8.290 nan 0.000 0.615 136 N N -0.153 118.324 118.700 -0.371 0.000 2.456 136 N HA 0.675 5.407 4.740 -0.013 0.000 0.288 136 N C -1.216 174.151 175.510 -0.239 0.000 1.059 136 N CA 0.040 52.987 53.050 -0.172 0.000 0.946 136 N CB 1.421 39.861 38.487 -0.078 0.000 1.150 136 N HN 0.431 nan 8.380 nan 0.000 0.479 137 Y N 0.306 120.784 120.300 0.298 0.000 2.602 137 Y HA 0.539 5.085 4.550 -0.006 0.000 0.342 137 Y C 0.294 176.390 175.900 0.327 0.000 1.029 137 Y CA -0.851 57.462 58.100 0.354 0.000 1.080 137 Y CB 1.931 40.499 38.460 0.179 0.000 1.284 137 Y HN 0.164 nan 8.280 nan 0.000 0.485 138 R N 1.366 122.095 120.500 0.381 0.000 2.604 138 R HA 0.646 4.978 4.340 -0.013 0.000 0.281 138 R C -2.027 174.293 176.300 0.033 0.000 1.020 138 R CA -0.837 55.280 56.100 0.028 0.000 0.899 138 R CB 2.670 32.737 30.300 -0.387 0.000 1.205 138 R HN 0.666 nan 8.270 nan 0.000 0.450 139 I N 0.585 121.149 120.570 -0.010 0.000 2.608 139 I HA 0.372 4.534 4.170 -0.013 0.000 0.295 139 I C -1.138 174.949 176.117 -0.051 0.000 1.049 139 I CA -0.160 61.130 61.300 -0.016 0.000 1.063 139 I CB 1.985 39.984 38.000 -0.001 0.000 1.248 139 I HN 0.528 nan 8.210 nan 0.000 0.424 140 E N 4.708 124.874 120.200 -0.056 0.000 2.241 140 E HA 0.385 4.727 4.350 -0.013 0.000 0.263 140 E C -1.745 174.817 176.600 -0.063 0.000 0.882 140 E CA -0.434 55.927 56.400 -0.066 0.000 0.769 140 E CB 1.862 31.516 29.700 -0.078 0.000 1.185 140 E HN 0.540 nan 8.360 nan 0.000 0.415 141 S N 3.355 119.015 115.700 -0.066 0.000 2.552 141 S HA 0.466 4.928 4.470 -0.013 0.000 0.314 141 S C -0.996 173.551 174.600 -0.090 0.000 1.099 141 S CA -0.521 57.630 58.200 -0.082 0.000 1.070 141 S CB 0.955 64.097 63.200 -0.097 0.000 0.998 141 S HN 0.263 nan 8.310 nan 0.000 0.474 142 V N 5.824 125.683 119.914 -0.093 0.000 2.459 142 V HA 0.580 4.692 4.120 -0.013 0.000 0.295 142 V C -0.496 175.531 176.094 -0.111 0.000 1.029 142 V CA -0.818 61.428 62.300 -0.089 0.000 0.874 142 V CB 1.467 33.246 31.823 -0.072 0.000 0.985 142 V HN 0.784 nan 8.190 nan 0.000 0.438 143 L N 5.825 126.980 121.223 -0.114 0.000 2.305 143 L HA 0.848 5.180 4.340 -0.013 0.000 0.284 143 L C 0.066 176.888 176.870 -0.079 0.000 1.013 143 L CA 0.535 55.297 54.840 -0.130 0.000 0.819 143 L CB 1.582 43.543 42.059 -0.164 0.000 1.227 143 L HN 0.848 nan 8.230 nan 0.000 0.417 144 S N 2.326 117.990 115.700 -0.061 0.000 2.685 144 S HA 0.870 5.332 4.470 -0.013 0.000 0.282 144 S C -0.701 173.897 174.600 -0.005 0.000 1.159 144 S CA -0.708 57.474 58.200 -0.030 0.000 0.833 144 S CB 1.675 64.857 63.200 -0.030 0.000 1.151 144 S HN 0.730 nan 8.310 nan 0.000 0.485 145 S N 0.148 115.853 115.700 0.008 0.000 2.614 145 S HA 0.549 5.011 4.470 -0.013 0.000 0.259 145 S C -0.566 174.048 174.600 0.024 0.000 1.118 145 S CA -0.087 58.130 58.200 0.028 0.000 1.065 145 S CB 0.084 63.309 63.200 0.042 0.000 1.121 145 S HN 1.611 nan 8.310 nan 0.000 0.458 146 S N 2.967 118.681 115.700 0.024 0.000 3.682 146 S HA -0.144 4.318 4.470 -0.013 0.000 0.354 146 S C 1.280 175.887 174.600 0.011 0.000 1.034 146 S CA 1.419 59.631 58.200 0.021 0.000 1.084 146 S CB -1.634 61.581 63.200 0.026 0.000 0.903 146 S HN 2.314 nan 8.310 nan 0.000 0.470 147 G N 0.346 109.148 108.800 0.003 0.000 2.284 147 G HA2 -0.349 3.603 3.960 -0.013 0.000 0.247 147 G HA3 -0.349 3.603 3.960 -0.013 0.000 0.247 147 G C -0.022 174.875 174.900 -0.005 0.000 1.012 147 G CA 0.703 45.801 45.100 -0.003 0.000 0.618 147 G HN 0.877 nan 8.290 nan 0.000 0.521 148 K N 1.362 121.762 120.400 -0.000 0.000 2.322 148 K HA 0.393 4.705 4.320 -0.013 0.000 0.283 148 K C 0.241 176.836 176.600 -0.007 0.000 1.042 148 K CA -0.665 55.621 56.287 -0.001 0.000 0.958 148 K CB 0.287 32.791 32.500 0.007 0.000 0.984 148 K HN 0.053 nan 8.250 nan 0.000 0.473 149 R N 5.295 125.788 120.500 -0.012 0.000 2.248 149 R HA 0.110 4.442 4.340 -0.013 0.000 0.328 149 R C 0.683 176.973 176.300 -0.017 0.000 1.067 149 R CA 0.078 56.166 56.100 -0.019 0.000 0.924 149 R CB 0.337 30.624 30.300 -0.021 0.000 1.013 149 R HN 0.763 nan 8.270 nan 0.000 0.454 150 L N 0.705 121.913 121.223 -0.025 0.000 2.425 150 L HA 0.287 4.619 4.340 -0.013 0.000 0.215 150 L C 1.189 178.038 176.870 -0.034 0.000 1.065 150 L CA 0.311 55.138 54.840 -0.022 0.000 0.842 150 L CB 0.297 42.343 42.059 -0.021 0.000 1.033 150 L HN 0.621 nan 8.230 nan 0.000 0.474 151 G N -1.408 107.362 108.800 -0.050 0.000 2.673 151 G HA2 0.467 4.419 3.960 -0.013 0.000 0.292 151 G HA3 0.467 4.419 3.960 -0.013 0.000 0.292 151 G C -2.198 172.668 174.900 -0.058 0.000 1.450 151 G CA -0.302 44.765 45.100 -0.055 0.000 0.837 151 G HN -0.128 nan 8.290 nan 0.000 0.505 152 c N 1.358 119.932 118.600 -0.045 0.000 2.817 152 c HA 0.733 5.295 4.570 -0.013 0.000 0.385 152 c C -0.902 173.174 174.090 -0.024 0.000 1.050 152 c CA -0.536 55.767 56.329 -0.043 0.000 1.245 152 c CB -0.495 41.992 42.510 -0.038 0.000 1.706 152 c HN 0.857 nan 8.230 nan 0.000 0.488 153 I N 5.033 125.586 120.570 -0.029 0.000 2.730 153 I HA 0.621 4.783 4.170 -0.013 0.000 0.298 153 I C -1.083 175.028 176.117 -0.009 0.000 1.089 153 I CA -0.414 60.890 61.300 0.006 0.000 1.041 153 I CB 1.787 39.794 38.000 0.011 0.000 1.235 153 I HN 0.655 nan 8.210 nan 0.000 0.423 154 K N 7.241 127.648 120.400 0.012 0.000 2.371 154 K HA 0.720 5.032 4.320 -0.013 0.000 0.251 154 K C -1.517 175.086 176.600 0.005 0.000 0.934 154 K CA -0.561 55.710 56.287 -0.028 0.000 0.798 154 K CB 2.546 35.000 32.500 -0.076 0.000 1.204 154 K HN 0.448 nan 8.250 nan 0.000 0.427 155 I N 1.373 121.931 120.570 -0.021 0.000 2.722 155 I HA 0.515 4.677 4.170 -0.013 0.000 0.295 155 I C -1.150 174.949 176.117 -0.029 0.000 1.161 155 I CA -0.990 60.306 61.300 -0.007 0.000 1.032 155 I CB 2.294 40.331 38.000 0.062 0.000 1.244 155 I HN 0.622 nan 8.210 nan 0.000 0.421 156 A N 4.199 126.979 122.820 -0.066 0.000 2.359 156 A HA 0.979 5.291 4.320 -0.013 0.000 0.303 156 A C -0.893 176.768 177.584 0.129 0.000 1.066 156 A CA -0.364 51.682 52.037 0.016 0.000 0.730 156 A CB 1.573 20.545 19.000 -0.046 0.000 1.211 156 A HN 0.911 nan 8.150 nan 0.000 0.439 157 A N 1.179 124.158 122.820 0.265 0.000 2.593 157 A HA 0.919 5.231 4.320 -0.013 0.000 0.290 157 A C -0.450 177.322 177.584 0.315 0.000 1.126 157 A CA -0.502 51.747 52.037 0.352 0.000 0.695 157 A CB 1.376 20.603 19.000 0.378 0.000 1.290 157 A HN 1.105 nan 8.150 nan 0.000 0.414 158 S N -0.075 115.785 115.700 0.267 0.000 2.521 158 S HA 0.699 5.161 4.470 -0.013 0.000 0.295 158 S C -0.840 173.882 174.600 0.203 0.000 1.098 158 S CA -0.413 57.918 58.200 0.218 0.000 0.999 158 S CB 1.062 64.349 63.200 0.145 0.000 1.034 158 S HN 0.544 nan 8.310 nan 0.000 0.483 159 L N 2.409 123.770 121.223 0.229 0.000 2.331 159 L HA 0.655 4.987 4.340 -0.013 0.000 0.275 159 L C -0.120 176.822 176.870 0.120 0.000 1.022 159 L CA -0.665 54.286 54.840 0.186 0.000 0.812 159 L CB 1.549 43.766 42.059 0.263 0.000 1.257 159 L HN 0.474 nan 8.230 nan 0.000 0.435 160 K N 1.248 121.701 120.400 0.087 0.000 2.637 160 K HA 0.425 4.737 4.320 -0.013 0.000 0.248 160 K C -0.555 176.077 176.600 0.054 0.000 0.971 160 K CA -0.447 55.878 56.287 0.064 0.000 0.858 160 K CB 1.757 34.290 32.500 0.054 0.000 1.170 160 K HN 0.770 nan 8.250 nan 0.000 0.443 161 G N 5.057 113.887 108.800 0.050 0.000 2.380 161 G HA2 0.350 4.302 3.960 -0.013 0.000 0.262 161 G HA3 0.350 4.302 3.960 -0.013 0.000 0.262 161 G C 0.403 175.328 174.900 0.041 0.000 1.243 161 G CA -0.683 44.441 45.100 0.040 0.000 0.865 161 G HN 0.676 nan 8.290 nan 0.000 0.513 162 I N 0.000 120.591 120.570 0.035 0.000 2.984 162 I HA 0.000 4.162 4.170 -0.013 0.000 0.288 162 I CA 0.000 61.320 61.300 0.034 0.000 1.566 162 I CB 0.000 38.017 38.000 0.028 0.000 1.214 162 I HN 0.000 nan 8.210 nan 0.000 0.494