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 2w9h_1_A DATA FIRST_RESID 1 DATA SEQUENCE TLSILVAHDL QRVIGFENQL PWHLPNDLKH VKKLSTGHTL VMGRKTFESI DATA SEQUENCE GKPLPNRRNV VLTSDTSFNV EGVDVIHSIE DIYQLPGHVF IFGGQTLFEE DATA SEQUENCE MIDKVDDMYI TVIEGKFRGD TFFPPYTFED WEVASSVEGK LDEKNTIPHT DATA SEQUENCE FLHLIRKK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.631 174.700 -0.115 0.000 1.109 1 T CA 0.000 61.964 62.100 -0.227 0.000 1.349 1 T CB 0.000 68.524 68.868 -0.573 0.000 0.612 2 L N 2.867 124.086 121.223 -0.007 0.000 2.325 2 L HA 0.846 5.242 4.340 0.092 0.000 0.281 2 L C -0.707 176.228 176.870 0.109 0.000 1.004 2 L CA 0.174 55.049 54.840 0.057 0.000 0.823 2 L CB 1.475 43.599 42.059 0.107 0.000 1.236 2 L HN 0.698 nan 8.230 nan 0.000 0.415 3 S N 4.977 120.739 115.700 0.102 0.000 2.542 3 S HA 0.630 5.155 4.470 0.092 0.000 0.293 3 S C -0.350 174.436 174.600 0.310 0.000 1.089 3 S CA -0.568 57.770 58.200 0.231 0.000 0.961 3 S CB 1.642 65.034 63.200 0.319 0.000 1.062 3 S HN 0.525 nan 8.310 nan 0.000 0.483 4 I N 2.374 123.142 120.570 0.330 0.000 2.519 4 I HA 0.298 4.524 4.170 0.092 0.000 0.287 4 I C -0.881 175.503 176.117 0.446 0.000 1.047 4 I CA -0.430 61.101 61.300 0.384 0.000 1.381 4 I CB 0.956 39.114 38.000 0.263 0.000 1.417 4 I HN 0.341 nan 8.210 nan 0.000 0.540 5 L N 8.462 129.984 121.223 0.499 0.000 2.372 5 L HA 0.699 5.094 4.340 0.092 0.000 0.274 5 L C -1.160 175.883 176.870 0.288 0.000 0.988 5 L CA -0.381 54.707 54.840 0.412 0.000 0.833 5 L CB 1.520 43.847 42.059 0.447 0.000 1.236 5 L HN 0.371 nan 8.230 nan 0.000 0.410 6 V N 4.159 124.106 119.914 0.055 0.000 3.048 6 V HA 0.926 5.101 4.120 0.092 0.000 0.303 6 V C -1.258 174.768 176.094 -0.113 0.000 1.214 6 V CA 0.044 62.271 62.300 -0.123 0.000 0.984 6 V CB 2.276 33.667 31.823 -0.721 0.000 1.054 6 V HN 1.053 nan 8.190 nan 0.000 0.430 7 A N 4.135 126.941 122.820 -0.024 0.000 2.304 7 A HA 0.936 5.311 4.320 0.092 0.000 0.314 7 A C -0.901 176.729 177.584 0.075 0.000 1.187 7 A CA -0.146 51.878 52.037 -0.022 0.000 0.810 7 A CB 0.526 19.623 19.000 0.161 0.000 1.183 7 A HN 1.744 nan 8.150 nan 0.000 0.487 8 H N 0.271 119.265 119.070 -0.127 0.000 2.895 8 H HA 0.738 5.351 4.556 0.095 0.000 0.373 8 H C -0.662 174.562 175.328 -0.173 0.000 1.174 8 H CA -0.678 55.352 56.048 -0.029 0.000 1.144 8 H CB 1.101 30.840 29.762 -0.037 0.000 1.793 8 H HN 0.502 nan 8.280 nan 0.000 0.551 9 D N 1.282 121.790 120.400 0.180 0.000 2.511 9 D HA 0.042 4.738 4.640 0.092 0.000 0.276 9 D C 1.076 177.524 176.300 0.247 0.000 1.220 9 D CA -0.801 53.243 54.000 0.073 0.000 1.077 9 D CB 0.526 41.432 40.800 0.178 0.000 1.126 9 D HN 0.598 nan 8.370 nan 0.000 0.583 10 L N -1.190 120.127 121.223 0.157 0.000 2.353 10 L HA -0.102 4.293 4.340 0.092 0.000 0.220 10 L C 1.880 178.835 176.870 0.142 0.000 1.133 10 L CA 1.041 55.963 54.840 0.135 0.000 0.798 10 L CB -0.433 41.671 42.059 0.075 0.000 0.922 10 L HN 0.352 nan 8.230 nan 0.000 0.445 11 Q N -0.361 119.550 119.800 0.184 0.000 2.198 11 Q HA 0.170 4.566 4.340 0.092 0.000 0.209 11 Q C 0.113 176.259 176.000 0.243 0.000 0.848 11 Q CA -0.209 55.702 55.803 0.181 0.000 0.974 11 Q CB 0.751 29.616 28.738 0.211 0.000 1.115 11 Q HN 0.276 nan 8.270 nan 0.000 0.494 12 R N -0.864 119.764 120.500 0.213 0.000 3.936 12 R HA -0.126 4.270 4.340 0.092 0.000 0.366 12 R C -0.441 176.068 176.300 0.348 0.000 1.158 12 R CA 0.234 56.419 56.100 0.141 0.000 0.969 12 R CB -2.260 28.077 30.300 0.061 0.000 1.504 12 R HN 0.018 nan 8.270 nan 0.000 0.538 13 V N 2.366 122.491 119.914 0.353 0.000 2.599 13 V HA -0.020 4.155 4.120 0.092 0.000 0.300 13 V C 1.742 178.011 176.094 0.292 0.000 1.034 13 V CA 1.400 63.803 62.300 0.171 0.000 1.115 13 V CB 0.699 32.654 31.823 0.220 0.000 0.934 13 V HN 0.377 nan 8.190 nan 0.000 0.485 14 I N 1.476 122.117 120.570 0.119 0.000 4.225 14 I HA 0.734 4.960 4.170 0.092 0.000 0.327 14 I C 0.531 176.619 176.117 -0.049 0.000 1.422 14 I CA 0.026 61.430 61.300 0.173 0.000 1.150 14 I CB 0.727 38.887 38.000 0.266 0.000 1.192 14 I HN 0.650 nan 8.210 nan 0.000 0.440 15 G N 1.143 109.858 108.800 -0.143 0.000 2.387 15 G HA2 0.477 4.492 3.960 0.092 0.000 0.294 15 G HA3 0.477 4.492 3.960 0.092 0.000 0.294 15 G C -2.378 172.490 174.900 -0.054 0.000 1.509 15 G CA -0.491 44.502 45.100 -0.179 0.000 0.806 15 G HN 0.027 nan 8.290 nan 0.000 0.546 16 F N 0.709 120.525 119.950 -0.224 0.000 2.588 16 F HA 0.557 5.139 4.527 0.091 0.000 0.318 16 F C 0.483 176.211 175.800 -0.120 0.000 1.155 16 F CA -0.626 57.286 58.000 -0.146 0.000 0.967 16 F CB 1.737 40.675 39.000 -0.104 0.000 1.236 16 F HN 0.820 nan 8.300 nan 0.000 0.455 17 E N 3.712 123.520 120.200 -0.652 0.000 2.360 17 E HA -0.360 4.045 4.350 0.092 0.000 0.238 17 E C 0.198 176.635 176.600 -0.272 0.000 1.186 17 E CA 0.961 57.046 56.400 -0.526 0.000 0.719 17 E CB -1.050 28.240 29.700 -0.683 0.000 1.236 17 E HN 0.755 nan 8.360 nan 0.000 0.386 18 N N -0.501 118.077 118.700 -0.203 0.000 2.800 18 N HA -0.204 4.591 4.740 0.092 0.000 0.250 18 N C -0.946 174.476 175.510 -0.148 0.000 1.078 18 N CA 2.151 55.112 53.050 -0.148 0.000 0.804 18 N CB -0.417 37.995 38.487 -0.124 0.000 1.135 18 N HN 0.609 nan 8.380 nan 0.000 0.565 19 Q N -0.489 119.211 119.800 -0.166 0.000 2.495 19 Q HA 0.570 4.965 4.340 0.092 0.000 0.287 19 Q C -0.352 175.479 176.000 -0.282 0.000 1.078 19 Q CA -0.938 54.752 55.803 -0.188 0.000 0.793 19 Q CB 1.410 30.056 28.738 -0.155 0.000 1.459 19 Q HN 0.148 nan 8.270 nan 0.000 0.422 20 L N 2.874 123.857 121.223 -0.400 0.000 2.462 20 L HA 0.120 4.515 4.340 0.092 0.000 0.272 20 L C -1.466 174.931 176.870 -0.789 0.000 1.166 20 L CA -1.193 53.170 54.840 -0.795 0.000 0.880 20 L CB 0.200 41.737 42.059 -0.871 0.000 1.142 20 L HN 0.502 nan 8.230 nan 0.000 0.473 21 P HA -0.072 nan 4.420 nan 0.000 0.229 21 P C -0.554 176.503 177.300 -0.406 0.000 1.160 21 P CA 0.621 63.458 63.100 -0.440 0.000 0.777 21 P CB 0.025 31.608 31.700 -0.195 0.000 0.814 22 W N 0.220 121.240 121.300 -0.467 0.000 2.578 22 W HA 0.516 5.232 4.660 0.092 0.000 0.353 22 W C -0.066 176.371 176.519 -0.138 0.000 1.088 22 W CA -1.165 55.929 57.345 -0.419 0.000 1.235 22 W CB -0.103 28.920 29.460 -0.729 0.000 1.362 22 W HN -0.090 nan 8.180 nan 0.000 0.592 23 H N 2.531 121.663 119.070 0.103 0.000 2.725 23 H HA 0.454 5.066 4.556 0.094 0.000 0.283 23 H C -1.734 173.646 175.328 0.087 0.000 1.110 23 H CA -0.757 55.324 56.048 0.055 0.000 1.289 23 H CB 0.532 30.309 29.762 0.026 0.000 1.400 23 H HN 0.677 nan 8.280 nan 0.000 0.493 24 L N 7.404 128.555 121.223 -0.121 0.000 2.457 24 L HA 0.256 4.652 4.340 0.092 0.000 0.252 24 L C -1.923 174.875 176.870 -0.121 0.000 1.132 24 L CA -1.938 52.757 54.840 -0.241 0.000 0.938 24 L CB 1.975 43.878 42.059 -0.259 0.000 1.246 24 L HN 0.454 nan 8.230 nan 0.000 0.476 25 P HA -0.171 nan 4.420 nan 0.000 0.218 25 P C 1.211 178.526 177.300 0.026 0.000 1.146 25 P CA 1.159 64.260 63.100 0.002 0.000 0.813 25 P CB 0.290 32.008 31.700 0.030 0.000 0.778 26 N N -0.360 118.347 118.700 0.011 0.000 2.166 26 N HA -0.177 4.618 4.740 0.092 0.000 0.186 26 N C 1.462 177.099 175.510 0.211 0.000 1.019 26 N CA 1.477 54.600 53.050 0.123 0.000 0.856 26 N CB -0.731 37.884 38.487 0.214 0.000 0.993 26 N HN 0.034 nan 8.380 nan 0.000 0.426 27 D N -0.492 119.985 120.400 0.128 0.000 2.117 27 D HA -0.061 4.634 4.640 0.092 0.000 0.198 27 D C 1.929 178.353 176.300 0.206 0.000 0.982 27 D CA 0.873 55.016 54.000 0.239 0.000 0.828 27 D CB -0.065 40.801 40.800 0.110 0.000 0.967 27 D HN 0.290 nan 8.370 nan 0.000 0.464 28 L N 0.032 121.331 121.223 0.126 0.000 2.131 28 L HA -0.112 4.284 4.340 0.092 0.000 0.210 28 L C 2.603 179.513 176.870 0.066 0.000 1.092 28 L CA 1.037 55.939 54.840 0.103 0.000 0.759 28 L CB -0.590 41.516 42.059 0.079 0.000 0.903 28 L HN 0.095 nan 8.230 nan 0.000 0.435 29 K N -0.209 120.229 120.400 0.064 0.000 2.097 29 K HA -0.249 4.126 4.320 0.092 0.000 0.205 29 K C 2.208 178.800 176.600 -0.014 0.000 1.050 29 K CA 1.390 57.689 56.287 0.021 0.000 0.938 29 K CB -0.080 32.439 32.500 0.032 0.000 0.718 29 K HN 0.250 nan 8.250 nan 0.000 0.442 30 H N 0.340 119.341 119.070 -0.115 0.000 2.319 30 H HA -0.104 4.492 4.556 0.067 0.000 0.299 30 H C 1.776 176.985 175.328 -0.199 0.000 1.092 30 H CA 2.132 58.030 56.048 -0.250 0.000 1.302 30 H CB -0.293 29.256 29.762 -0.354 0.000 1.373 30 H HN -0.010 nan 8.280 nan 0.000 0.497 31 V N 0.971 120.826 119.914 -0.097 0.000 2.287 31 V HA -0.298 3.878 4.120 0.092 0.000 0.248 31 V C 2.577 178.516 176.094 -0.259 0.000 1.053 31 V CA 2.344 64.544 62.300 -0.166 0.000 1.027 31 V CB -0.624 31.243 31.823 0.074 0.000 0.646 31 V HN 0.480 nan 8.190 nan 0.000 0.447 32 K N 0.114 120.415 120.400 -0.165 0.000 2.032 32 K HA -0.232 4.143 4.320 0.092 0.000 0.209 32 K C 2.254 178.728 176.600 -0.210 0.000 1.048 32 K CA 1.714 57.902 56.287 -0.165 0.000 0.927 32 K CB -0.155 32.287 32.500 -0.096 0.000 0.712 32 K HN 0.396 nan 8.250 nan 0.000 0.441 33 K N 0.446 120.711 120.400 -0.225 0.000 2.057 33 K HA -0.110 4.266 4.320 0.092 0.000 0.207 33 K C 2.216 178.645 176.600 -0.285 0.000 1.049 33 K CA 1.371 57.525 56.287 -0.222 0.000 0.931 33 K CB -0.105 32.270 32.500 -0.208 0.000 0.714 33 K HN 0.197 nan 8.250 nan 0.000 0.440 34 L N 0.603 121.546 121.223 -0.467 0.000 2.109 34 L HA -0.125 4.270 4.340 0.092 0.000 0.207 34 L C 2.404 178.950 176.870 -0.541 0.000 1.086 34 L CA 1.314 55.798 54.840 -0.593 0.000 0.760 34 L CB -0.192 41.285 42.059 -0.970 0.000 0.910 34 L HN 0.234 nan 8.230 nan 0.000 0.437 35 S N -3.286 112.073 115.700 -0.569 0.000 2.512 35 S HA 0.066 4.591 4.470 0.092 0.000 0.216 35 S C 0.934 175.423 174.600 -0.185 0.000 1.006 35 S CA -0.362 57.546 58.200 -0.488 0.000 0.915 35 S CB -0.203 62.580 63.200 -0.695 0.000 0.824 35 S HN 0.140 nan 8.310 nan 0.000 0.497 36 T N 2.773 117.206 114.554 -0.202 0.000 2.908 36 T HA 0.432 4.837 4.350 0.092 0.000 0.301 36 T C 1.352 175.885 174.700 -0.277 0.000 1.019 36 T CA 1.227 63.215 62.100 -0.188 0.000 1.152 36 T CB 0.192 68.966 68.868 -0.158 0.000 0.966 36 T HN 1.006 nan 8.240 nan 0.000 0.540 37 G N 2.429 111.075 108.800 -0.257 0.000 2.184 37 G HA2 -0.236 3.780 3.960 0.092 0.000 0.264 37 G HA3 -0.236 3.780 3.960 0.092 0.000 0.264 37 G C 0.101 174.749 174.900 -0.420 0.000 0.975 37 G CA 0.740 45.636 45.100 -0.340 0.000 0.642 37 G HN 0.852 nan 8.290 nan 0.000 0.536 38 H N -0.936 118.135 119.070 0.002 0.000 3.664 38 H HA 0.765 5.375 4.556 0.089 0.000 0.282 38 H C -0.123 175.229 175.328 0.040 0.000 1.666 38 H CA -0.049 56.037 56.048 0.062 0.000 1.548 38 H CB 1.081 30.946 29.762 0.171 0.000 1.247 38 H HN 0.128 nan 8.280 nan 0.000 0.857 39 T N 1.610 116.313 114.554 0.248 0.000 2.848 39 T HA 0.411 4.816 4.350 0.092 0.000 0.285 39 T C -0.872 173.906 174.700 0.130 0.000 0.995 39 T CA -0.724 61.449 62.100 0.120 0.000 0.970 39 T CB 0.721 69.643 68.868 0.089 0.000 0.976 39 T HN 0.185 nan 8.240 nan 0.000 0.441 40 L N 3.050 124.277 121.223 0.007 0.000 2.295 40 L HA 0.686 5.081 4.340 0.092 0.000 0.285 40 L C -0.517 176.361 176.870 0.013 0.000 1.035 40 L CA -1.070 53.743 54.840 -0.044 0.000 0.806 40 L CB 1.548 43.404 42.059 -0.338 0.000 1.214 40 L HN 0.313 nan 8.230 nan 0.000 0.426 41 V N 4.997 124.959 119.914 0.080 0.000 2.417 41 V HA 0.562 4.738 4.120 0.092 0.000 0.291 41 V C 0.064 176.221 176.094 0.105 0.000 1.024 41 V CA -0.458 61.877 62.300 0.058 0.000 0.861 41 V CB 1.623 33.461 31.823 0.025 0.000 0.985 41 V HN 0.819 nan 8.190 nan 0.000 0.436 42 M N 3.326 122.973 119.600 0.079 0.000 2.531 42 M HA 0.830 5.365 4.480 0.092 0.000 0.286 42 M C 0.070 176.376 176.300 0.009 0.000 1.232 42 M CA -0.558 54.797 55.300 0.092 0.000 0.877 42 M CB 2.095 34.845 32.600 0.250 0.000 1.726 42 M HN 0.599 nan 8.290 nan 0.000 0.463 43 G N 1.040 109.815 108.800 -0.041 0.000 2.636 43 G HA2 0.212 4.228 3.960 0.092 0.000 0.246 43 G HA3 0.212 4.228 3.960 0.092 0.000 0.246 43 G C 0.318 175.194 174.900 -0.040 0.000 1.216 43 G CA -0.430 44.629 45.100 -0.068 0.000 0.854 43 G HN 1.032 nan 8.290 nan 0.000 0.572 44 R N 0.182 120.611 120.500 -0.118 0.000 2.096 44 R HA -0.095 4.300 4.340 0.092 0.000 0.235 44 R C 2.339 178.632 176.300 -0.012 0.000 1.127 44 R CA 1.786 57.793 56.100 -0.156 0.000 0.968 44 R CB -0.193 29.889 30.300 -0.362 0.000 0.861 44 R HN 0.608 nan 8.270 nan 0.000 0.440 45 K N -0.654 119.724 120.400 -0.036 0.000 2.057 45 K HA -0.097 4.278 4.320 0.092 0.000 0.207 45 K C 1.735 178.329 176.600 -0.010 0.000 1.049 45 K CA 1.919 58.191 56.287 -0.024 0.000 0.931 45 K CB 0.003 32.477 32.500 -0.043 0.000 0.714 45 K HN 0.155 nan 8.250 nan 0.000 0.440 46 T N 0.711 115.264 114.554 -0.002 0.000 2.746 46 T HA -0.148 4.258 4.350 0.092 0.000 0.267 46 T C 1.344 176.087 174.700 0.071 0.000 1.039 46 T CA 1.328 63.432 62.100 0.007 0.000 1.142 46 T CB -0.351 68.513 68.868 -0.008 0.000 0.866 46 T HN 0.282 nan 8.240 nan 0.000 0.444 47 F N 2.135 122.098 119.950 0.021 0.000 2.095 47 F HA -0.109 4.472 4.527 0.090 0.000 0.298 47 F C 2.228 178.063 175.800 0.058 0.000 1.104 47 F CA 1.457 59.494 58.000 0.062 0.000 1.232 47 F CB -0.297 38.750 39.000 0.078 0.000 0.987 47 F HN 0.191 nan 8.300 nan 0.000 0.475 48 E N -0.550 119.624 120.200 -0.044 0.000 2.106 48 E HA -0.163 4.243 4.350 0.092 0.000 0.192 48 E C 2.326 178.822 176.600 -0.173 0.000 0.984 48 E CA 1.282 57.610 56.400 -0.120 0.000 0.806 48 E CB -0.262 29.458 29.700 0.032 0.000 0.750 48 E HN 0.328 nan 8.360 nan 0.000 0.458 49 S N 0.584 116.208 115.700 -0.125 0.000 2.402 49 S HA -0.077 4.448 4.470 0.092 0.000 0.229 49 S C 1.945 176.463 174.600 -0.136 0.000 1.021 49 S CA 0.721 58.852 58.200 -0.115 0.000 0.974 49 S CB -0.017 63.124 63.200 -0.098 0.000 0.800 49 S HN 0.206 nan 8.310 nan 0.000 0.484 50 I N -0.172 120.295 120.570 -0.172 0.000 2.339 50 I HA 0.098 4.323 4.170 0.092 0.000 0.245 50 I C 2.210 178.187 176.117 -0.233 0.000 1.096 50 I CA 0.914 62.119 61.300 -0.157 0.000 1.408 50 I CB -0.275 37.673 38.000 -0.086 0.000 1.092 50 I HN 0.489 nan 8.210 nan 0.000 0.423 51 G N 1.269 109.805 108.800 -0.441 0.000 2.611 51 G HA2 -0.212 3.803 3.960 0.092 0.000 0.208 51 G HA3 -0.212 3.803 3.960 0.092 0.000 0.208 51 G C 0.337 174.972 174.900 -0.441 0.000 1.201 51 G CA 0.130 44.994 45.100 -0.393 0.000 0.739 51 G HN 0.425 nan 8.290 nan 0.000 0.528 52 K N 1.002 121.233 120.400 -0.281 0.000 2.443 52 K HA 0.690 5.066 4.320 0.092 0.000 0.251 52 K C -3.239 173.400 176.600 0.065 0.000 0.972 52 K CA -2.150 54.103 56.287 -0.057 0.000 0.833 52 K CB 3.180 35.678 32.500 -0.004 0.000 1.317 52 K HN 0.137 nan 8.250 nan 0.000 0.441 53 P HA 0.003 nan 4.420 nan 0.000 0.267 53 P C -0.355 176.986 177.300 0.068 0.000 1.200 53 P CA -0.107 63.115 63.100 0.204 0.000 0.772 53 P CB 0.489 32.282 31.700 0.155 0.000 0.855 54 L N 4.679 125.917 121.223 0.024 0.000 2.410 54 L HA 0.210 4.605 4.340 0.092 0.000 0.273 54 L C -1.529 175.317 176.870 -0.039 0.000 1.152 54 L CA -1.802 53.021 54.840 -0.028 0.000 0.855 54 L CB 0.056 42.061 42.059 -0.090 0.000 1.129 54 L HN 0.263 nan 8.230 nan 0.000 0.463 55 P HA 0.059 nan 4.420 nan 0.000 0.272 55 P C -0.533 176.733 177.300 -0.057 0.000 1.230 55 P CA -0.163 62.914 63.100 -0.037 0.000 0.788 55 P CB 0.408 32.090 31.700 -0.031 0.000 0.949 56 N N -1.644 117.024 118.700 -0.053 0.000 2.782 56 N HA -0.199 4.596 4.740 0.092 0.000 0.251 56 N C 0.066 175.526 175.510 -0.085 0.000 1.101 56 N CA 0.656 53.666 53.050 -0.067 0.000 0.764 56 N CB -1.051 37.392 38.487 -0.073 0.000 1.122 56 N HN 0.662 nan 8.380 nan 0.000 0.561 57 R N -0.819 119.636 120.500 -0.075 0.000 2.752 57 R HA 0.451 4.846 4.340 0.092 0.000 0.271 57 R C -1.356 174.914 176.300 -0.050 0.000 1.026 57 R CA -1.017 55.038 56.100 -0.075 0.000 0.901 57 R CB 1.278 31.517 30.300 -0.102 0.000 1.243 57 R HN 0.081 nan 8.270 nan 0.000 0.463 58 R N 1.535 122.017 120.500 -0.031 0.000 2.347 58 R HA 0.209 4.604 4.340 0.092 0.000 0.304 58 R C -0.885 175.397 176.300 -0.029 0.000 1.072 58 R CA -0.135 55.953 56.100 -0.021 0.000 0.980 58 R CB 0.560 30.858 30.300 -0.003 0.000 0.986 58 R HN 0.591 nan 8.270 nan 0.000 0.448 59 N N 3.772 122.455 118.700 -0.028 0.000 2.424 59 N HA 0.211 5.006 4.740 0.092 0.000 0.271 59 N C -1.309 174.179 175.510 -0.036 0.000 0.985 59 N CA -0.436 52.600 53.050 -0.024 0.000 0.921 59 N CB 2.289 40.787 38.487 0.019 0.000 1.149 59 N HN 0.203 nan 8.380 nan 0.000 0.492 60 V N 2.745 122.640 119.914 -0.032 0.000 2.487 60 V HA 0.334 4.510 4.120 0.092 0.000 0.298 60 V C 0.088 176.150 176.094 -0.053 0.000 1.028 60 V CA -0.773 61.496 62.300 -0.051 0.000 0.860 60 V CB 2.003 33.801 31.823 -0.040 0.000 0.991 60 V HN 0.289 nan 8.190 nan 0.000 0.427 61 V N 5.979 125.836 119.914 -0.094 0.000 2.398 61 V HA 0.444 4.619 4.120 0.092 0.000 0.286 61 V C -0.307 175.709 176.094 -0.131 0.000 1.026 61 V CA -0.577 61.659 62.300 -0.107 0.000 0.868 61 V CB 1.664 33.391 31.823 -0.160 0.000 0.982 61 V HN 0.681 nan 8.190 nan 0.000 0.443 62 L N 5.384 126.534 121.223 -0.121 0.000 2.265 62 L HA 0.815 5.211 4.340 0.092 0.000 0.289 62 L C -0.131 176.659 176.870 -0.133 0.000 1.033 62 L CA 0.843 55.608 54.840 -0.124 0.000 0.814 62 L CB 1.431 43.437 42.059 -0.088 0.000 1.203 62 L HN 0.818 nan 8.230 nan 0.000 0.423 63 T N 1.283 115.770 114.554 -0.111 0.000 2.932 63 T HA 0.321 4.727 4.350 0.092 0.000 0.318 63 T C 0.761 175.514 174.700 0.089 0.000 1.265 63 T CA 0.091 62.142 62.100 -0.082 0.000 1.036 63 T CB 1.295 70.014 68.868 -0.248 0.000 1.209 63 T HN 0.704 nan 8.240 nan 0.000 0.484 64 S N 1.850 117.580 115.700 0.051 0.000 2.489 64 S HA 0.064 4.589 4.470 0.092 0.000 0.228 64 S C 0.580 175.214 174.600 0.057 0.000 0.995 64 S CA 0.253 58.497 58.200 0.073 0.000 0.934 64 S CB -0.231 62.982 63.200 0.021 0.000 0.771 64 S HN 0.729 nan 8.310 nan 0.000 0.522 65 D N 3.145 123.586 120.400 0.069 0.000 2.344 65 D HA 0.141 4.836 4.640 0.092 0.000 0.253 65 D C 1.297 177.667 176.300 0.116 0.000 1.255 65 D CA 0.341 54.383 54.000 0.071 0.000 0.894 65 D CB 1.210 42.060 40.800 0.083 0.000 1.067 65 D HN 0.343 nan 8.370 nan 0.000 0.492 66 T N -0.328 114.197 114.554 -0.050 0.000 3.113 66 T HA -0.114 4.291 4.350 0.092 0.000 0.263 66 T C 1.489 176.213 174.700 0.040 0.000 1.143 66 T CA 0.740 62.745 62.100 -0.157 0.000 1.090 66 T CB -0.194 68.507 68.868 -0.279 0.000 0.922 66 T HN 0.258 nan 8.240 nan 0.000 0.521 67 S N -0.181 115.572 115.700 0.088 0.000 2.605 67 S HA 0.291 4.817 4.470 0.092 0.000 0.217 67 S C -0.009 174.673 174.600 0.136 0.000 0.958 67 S CA -1.017 57.236 58.200 0.087 0.000 0.919 67 S CB -0.780 62.457 63.200 0.061 0.000 0.780 67 S HN 0.479 nan 8.310 nan 0.000 0.507 68 F N 3.759 123.740 119.950 0.052 0.000 2.411 68 F HA 0.586 5.167 4.527 0.091 0.000 0.350 68 F C -0.172 175.635 175.800 0.011 0.000 1.114 68 F CA -0.754 57.265 58.000 0.033 0.000 1.135 68 F CB 0.735 39.757 39.000 0.036 0.000 1.120 68 F HN 0.287 nan 8.300 nan 0.000 0.495 69 N N 5.122 123.433 118.700 -0.649 0.000 2.367 69 N HA 0.517 5.313 4.740 0.092 0.000 0.278 69 N C -2.483 172.672 175.510 -0.592 0.000 1.117 69 N CA -0.419 52.336 53.050 -0.491 0.000 0.867 69 N CB 2.340 40.706 38.487 -0.203 0.000 1.649 69 N HN 0.444 nan 8.380 nan 0.000 0.479 70 V N 1.503 121.150 119.914 -0.445 0.000 2.668 70 V HA 0.209 4.385 4.120 0.092 0.000 0.304 70 V C -0.305 175.691 176.094 -0.164 0.000 1.071 70 V CA -0.780 61.338 62.300 -0.304 0.000 0.894 70 V CB 1.556 33.175 31.823 -0.340 0.000 1.008 70 V HN 0.824 nan 8.190 nan 0.000 0.425 71 E N 3.195 123.339 120.200 -0.094 0.000 2.465 71 E HA 0.380 4.785 4.350 0.092 0.000 0.260 71 E C 1.192 177.773 176.600 -0.033 0.000 0.980 71 E CA 1.643 58.010 56.400 -0.055 0.000 0.927 71 E CB 0.511 30.191 29.700 -0.034 0.000 0.934 71 E HN 1.246 nan 8.360 nan 0.000 0.459 72 G N 2.443 111.222 108.800 -0.035 0.000 2.176 72 G HA2 -0.213 3.802 3.960 0.092 0.000 0.253 72 G HA3 -0.213 3.802 3.960 0.092 0.000 0.253 72 G C -0.197 174.686 174.900 -0.030 0.000 0.979 72 G CA 0.103 45.192 45.100 -0.018 0.000 0.641 72 G HN 0.583 nan 8.290 nan 0.000 0.530 73 V N 1.058 120.928 119.914 -0.074 0.000 2.656 73 V HA 0.541 4.716 4.120 0.092 0.000 0.307 73 V C -0.773 175.257 176.094 -0.106 0.000 1.051 73 V CA -1.158 61.072 62.300 -0.116 0.000 0.893 73 V CB 1.990 33.657 31.823 -0.260 0.000 0.999 73 V HN 0.203 nan 8.190 nan 0.000 0.426 74 D N 2.718 123.067 120.400 -0.086 0.000 2.210 74 D HA 0.472 5.167 4.640 0.092 0.000 0.249 74 D C -0.467 175.777 176.300 -0.093 0.000 1.078 74 D CA -0.013 53.941 54.000 -0.076 0.000 0.875 74 D CB 2.238 43.004 40.800 -0.056 0.000 1.175 74 D HN 0.229 nan 8.370 nan 0.000 0.440 75 V N 3.558 123.413 119.914 -0.098 0.000 2.435 75 V HA 0.489 4.664 4.120 0.092 0.000 0.290 75 V C 0.484 176.411 176.094 -0.279 0.000 1.030 75 V CA -0.764 61.451 62.300 -0.142 0.000 0.881 75 V CB 1.356 33.149 31.823 -0.050 0.000 0.983 75 V HN 0.383 nan 8.190 nan 0.000 0.445 76 I N 0.658 121.022 120.570 -0.343 0.000 2.957 76 I HA 0.624 4.849 4.170 0.092 0.000 0.310 76 I C 0.182 175.981 176.117 -0.530 0.000 1.063 76 I CA -0.683 60.380 61.300 -0.395 0.000 1.033 76 I CB 2.413 40.312 38.000 -0.169 0.000 1.230 76 I HN 0.512 nan 8.210 nan 0.000 0.447 77 H N 1.092 120.159 119.070 -0.004 0.000 2.986 77 H HA 0.328 4.940 4.556 0.093 0.000 0.267 77 H C 0.044 175.368 175.328 -0.007 0.000 1.072 77 H CA 0.069 56.114 56.048 -0.006 0.000 1.202 77 H CB 1.052 30.816 29.762 0.005 0.000 1.535 77 H HN 0.663 nan 8.280 nan 0.000 0.522 78 S N 0.294 116.033 115.700 0.065 0.000 2.549 78 S HA 0.300 4.825 4.470 0.092 0.000 0.280 78 S C 1.139 175.744 174.600 0.008 0.000 1.109 78 S CA -0.654 57.574 58.200 0.047 0.000 0.905 78 S CB 1.054 64.293 63.200 0.066 0.000 1.081 78 S HN -0.027 nan 8.310 nan 0.000 0.477 79 I N 3.004 123.579 120.570 0.010 0.000 2.248 79 I HA -0.164 4.062 4.170 0.092 0.000 0.248 79 I C 2.130 178.229 176.117 -0.031 0.000 1.107 79 I CA 1.760 63.045 61.300 -0.025 0.000 1.373 79 I CB -1.193 36.821 38.000 0.024 0.000 1.055 79 I HN 0.797 nan 8.210 nan 0.000 0.418 80 E N 0.680 120.934 120.200 0.089 0.000 2.160 80 E HA -0.230 4.175 4.350 0.092 0.000 0.195 80 E C 1.639 178.313 176.600 0.123 0.000 0.991 80 E CA 1.228 57.747 56.400 0.198 0.000 0.810 80 E CB -0.095 29.702 29.700 0.161 0.000 0.742 80 E HN 0.465 nan 8.360 nan 0.000 0.466 81 D N 0.443 120.863 120.400 0.034 0.000 2.218 81 D HA -0.142 4.553 4.640 0.092 0.000 0.204 81 D C 1.838 178.113 176.300 -0.041 0.000 0.976 81 D CA 0.773 54.778 54.000 0.008 0.000 0.853 81 D CB -0.104 40.688 40.800 -0.014 0.000 0.939 81 D HN 0.273 nan 8.370 nan 0.000 0.481 82 I N 0.142 120.622 120.570 -0.151 0.000 2.286 82 I HA -0.298 3.928 4.170 0.092 0.000 0.248 82 I C 1.845 177.843 176.117 -0.199 0.000 1.115 82 I CA 1.020 62.178 61.300 -0.237 0.000 1.392 82 I CB -0.292 37.466 38.000 -0.403 0.000 1.065 82 I HN 0.003 nan 8.210 nan 0.000 0.418 83 Y N 0.578 120.893 120.300 0.024 0.000 2.509 83 Y HA -0.124 4.480 4.550 0.091 0.000 0.293 83 Y C 2.334 178.245 175.900 0.017 0.000 1.133 83 Y CA 0.552 58.665 58.100 0.022 0.000 1.283 83 Y CB -0.368 38.104 38.460 0.021 0.000 1.001 83 Y HN 0.234 nan 8.280 nan 0.000 0.555 84 Q N 0.063 119.939 119.800 0.126 0.000 2.392 84 Q HA 0.162 4.557 4.340 0.092 0.000 0.203 84 Q C 0.196 176.224 176.000 0.048 0.000 0.917 84 Q CA 0.223 56.074 55.803 0.081 0.000 0.939 84 Q CB 0.075 28.852 28.738 0.065 0.000 1.063 84 Q HN 0.434 nan 8.270 nan 0.000 0.516 85 L N 4.155 125.397 121.223 0.032 0.000 2.410 85 L HA 0.150 4.546 4.340 0.092 0.000 0.273 85 L C -1.765 175.127 176.870 0.036 0.000 1.152 85 L CA -1.423 53.431 54.840 0.023 0.000 0.855 85 L CB -0.072 41.991 42.059 0.007 0.000 1.129 85 L HN -0.064 nan 8.230 nan 0.000 0.463 86 P HA 0.311 nan 4.420 nan 0.000 0.275 86 P C 0.287 177.621 177.300 0.057 0.000 1.228 86 P CA 0.267 63.393 63.100 0.042 0.000 0.786 86 P CB 1.371 33.093 31.700 0.037 0.000 0.927 87 G N 1.122 109.957 108.800 0.058 0.000 2.568 87 G HA2 -0.192 3.824 3.960 0.092 0.000 0.222 87 G HA3 -0.192 3.824 3.960 0.092 0.000 0.222 87 G C -0.955 173.991 174.900 0.076 0.000 1.321 87 G CA -0.364 44.788 45.100 0.086 0.000 0.893 87 G HN 0.923 nan 8.290 nan 0.000 0.569 88 H N -0.461 118.579 119.070 -0.049 0.000 2.668 88 H HA 0.513 5.112 4.556 0.072 0.000 0.303 88 H C -0.122 175.065 175.328 -0.235 0.000 1.074 88 H CA -0.461 55.433 56.048 -0.256 0.000 1.406 88 H CB 0.628 30.057 29.762 -0.555 0.000 1.442 88 H HN 0.412 nan 8.280 nan 0.000 0.482 89 V N 7.107 127.011 119.914 -0.017 0.000 2.417 89 V HA 0.199 4.374 4.120 0.092 0.000 0.291 89 V C -0.692 175.284 176.094 -0.196 0.000 1.024 89 V CA -0.560 61.710 62.300 -0.050 0.000 0.861 89 V CB 1.140 32.968 31.823 0.009 0.000 0.985 89 V HN 0.604 nan 8.190 nan 0.000 0.436 90 F N 4.641 124.603 119.950 0.021 0.000 2.426 90 F HA 0.533 5.098 4.527 0.062 0.000 0.348 90 F C 0.244 176.129 175.800 0.143 0.000 1.124 90 F CA -0.830 57.210 58.000 0.067 0.000 1.008 90 F CB 1.390 40.375 39.000 -0.025 0.000 1.139 90 F HN 0.207 nan 8.300 nan 0.000 0.452 91 I N 4.522 125.312 120.570 0.366 0.000 2.436 91 I HA -0.053 4.172 4.170 0.092 0.000 0.289 91 I C 0.448 176.873 176.117 0.513 0.000 1.083 91 I CA 0.248 61.753 61.300 0.340 0.000 1.372 91 I CB -0.007 38.182 38.000 0.317 0.000 1.408 91 I HN 0.640 nan 8.210 nan 0.000 0.516 92 F N 4.912 124.952 119.950 0.150 0.000 2.678 92 F HA 0.461 5.039 4.527 0.085 0.000 0.305 92 F C 1.080 176.865 175.800 -0.026 0.000 1.090 92 F CA 0.196 58.291 58.000 0.159 0.000 1.272 92 F CB 0.397 39.453 39.000 0.095 0.000 1.060 92 F HN 0.651 nan 8.300 nan 0.000 0.576 93 G N -0.176 108.310 108.800 -0.522 0.000 2.462 93 G HA2 0.253 4.269 3.960 0.092 0.000 0.685 93 G HA3 0.253 4.269 3.960 0.092 0.000 0.685 93 G C 0.043 174.644 174.900 -0.499 0.000 1.295 93 G CA -0.632 43.775 45.100 -1.156 0.000 0.941 93 G HN 0.554 nan 8.290 nan 0.000 0.554 94 G N -1.575 106.997 108.800 -0.380 0.000 2.773 94 G HA2 0.520 4.535 3.960 0.092 0.000 0.186 94 G HA3 0.520 4.535 3.960 0.092 0.000 0.186 94 G C 1.130 175.857 174.900 -0.288 0.000 1.411 94 G CA 1.119 46.017 45.100 -0.337 0.000 1.054 94 G HN 1.082 nan 8.290 nan 0.000 0.579 95 Q N -1.051 118.770 119.800 0.034 0.000 2.062 95 Q HA -0.187 4.208 4.340 0.092 0.000 0.209 95 Q C 2.489 178.543 176.000 0.090 0.000 0.996 95 Q CA 2.808 58.719 55.803 0.179 0.000 0.859 95 Q CB -0.679 28.159 28.738 0.166 0.000 0.920 95 Q HN 0.532 nan 8.270 nan 0.000 0.415 96 T N 1.470 116.033 114.554 0.015 0.000 2.635 96 T HA -0.192 4.213 4.350 0.092 0.000 0.267 96 T C 1.714 176.408 174.700 -0.010 0.000 1.040 96 T CA 1.434 63.537 62.100 0.006 0.000 1.156 96 T CB -0.409 68.451 68.868 -0.014 0.000 0.863 96 T HN 0.270 nan 8.240 nan 0.000 0.430 97 L N 0.352 121.524 121.223 -0.086 0.000 2.093 97 L HA 0.067 4.462 4.340 0.092 0.000 0.208 97 L C 1.939 178.804 176.870 -0.008 0.000 1.085 97 L CA 1.568 56.351 54.840 -0.094 0.000 0.755 97 L CB -0.946 41.003 42.059 -0.183 0.000 0.904 97 L HN 0.117 nan 8.230 nan 0.000 0.435 98 F N 0.548 120.526 119.950 0.047 0.000 2.126 98 F HA -0.196 4.386 4.527 0.092 0.000 0.299 98 F C 2.509 178.255 175.800 -0.090 0.000 1.096 98 F CA 1.572 59.576 58.000 0.007 0.000 1.255 98 F CB -1.016 37.986 39.000 0.003 0.000 0.997 98 F HN 0.221 nan 8.300 nan 0.000 0.479 99 E N -0.145 120.120 120.200 0.108 0.000 2.110 99 E HA -0.214 4.191 4.350 0.092 0.000 0.193 99 E C 1.989 178.618 176.600 0.048 0.000 0.988 99 E CA 1.492 57.910 56.400 0.031 0.000 0.804 99 E CB -0.243 29.476 29.700 0.032 0.000 0.745 99 E HN 0.507 nan 8.360 nan 0.000 0.458 100 E N -0.511 119.726 120.200 0.061 0.000 2.216 100 E HA -0.066 4.339 4.350 0.092 0.000 0.192 100 E C 1.537 178.192 176.600 0.092 0.000 0.988 100 E CA 0.658 57.097 56.400 0.064 0.000 0.834 100 E CB 0.238 29.965 29.700 0.045 0.000 0.772 100 E HN 0.185 nan 8.360 nan 0.000 0.479 101 M N -0.370 119.301 119.600 0.118 0.000 2.421 101 M HA 0.158 4.693 4.480 0.092 0.000 0.258 101 M C 2.018 178.428 176.300 0.183 0.000 1.122 101 M CA 0.211 55.603 55.300 0.153 0.000 1.078 101 M CB -0.042 32.655 32.600 0.160 0.000 1.380 101 M HN 0.119 nan 8.290 nan 0.000 0.499 102 I N 2.118 122.781 120.570 0.155 0.000 2.335 102 I HA -0.292 3.933 4.170 0.092 0.000 0.251 102 I C 0.988 177.259 176.117 0.257 0.000 1.129 102 I CA 1.919 63.324 61.300 0.174 0.000 1.402 102 I CB 0.015 38.034 38.000 0.032 0.000 1.069 102 I HN 0.282 nan 8.210 nan 0.000 0.424 103 D N -0.740 119.767 120.400 0.179 0.000 2.325 103 D HA -0.051 4.644 4.640 0.092 0.000 0.225 103 D C 1.383 177.763 176.300 0.135 0.000 1.096 103 D CA 0.263 54.351 54.000 0.147 0.000 0.844 103 D CB 0.008 40.863 40.800 0.092 0.000 0.925 103 D HN 0.335 nan 8.370 nan 0.000 0.513 104 K N -0.100 120.408 120.400 0.181 0.000 2.474 104 K HA 0.137 4.513 4.320 0.092 0.000 0.204 104 K C 0.578 177.307 176.600 0.214 0.000 1.220 104 K CA 0.118 56.520 56.287 0.192 0.000 0.966 104 K CB 1.340 33.994 32.500 0.257 0.000 1.049 104 K HN 0.165 nan 8.250 nan 0.000 0.554 105 V N 0.190 120.252 119.914 0.245 0.000 3.133 105 V HA 0.116 4.292 4.120 0.092 0.000 0.305 105 V C 0.627 176.871 176.094 0.250 0.000 1.084 105 V CA -0.246 62.202 62.300 0.247 0.000 1.089 105 V CB 1.034 33.014 31.823 0.261 0.000 1.073 105 V HN 0.027 nan 8.190 nan 0.000 0.477 106 D N 1.489 122.010 120.400 0.203 0.000 2.162 106 D HA 0.046 4.741 4.640 0.092 0.000 0.203 106 D C 0.314 176.771 176.300 0.262 0.000 0.967 106 D CA 1.806 55.908 54.000 0.169 0.000 0.840 106 D CB 0.124 40.985 40.800 0.102 0.000 0.972 106 D HN 1.005 nan 8.370 nan 0.000 0.482 107 D N -1.228 119.345 120.400 0.288 0.000 2.665 107 D HA 0.345 5.040 4.640 0.092 0.000 0.287 107 D C -0.871 175.488 176.300 0.099 0.000 1.266 107 D CA -0.649 53.504 54.000 0.256 0.000 0.830 107 D CB 1.080 41.983 40.800 0.171 0.000 1.356 107 D HN -0.194 nan 8.370 nan 0.000 0.437 108 M N 0.034 119.563 119.600 -0.119 0.000 2.326 108 M HA 0.346 4.881 4.480 0.092 0.000 0.292 108 M C -1.648 174.566 176.300 -0.144 0.000 1.081 108 M CA -0.667 54.534 55.300 -0.166 0.000 0.919 108 M CB 2.649 34.935 32.600 -0.522 0.000 1.634 108 M HN 0.321 nan 8.290 nan 0.000 0.451 109 Y N 3.667 124.063 120.300 0.159 0.000 2.417 109 Y HA 0.556 5.093 4.550 -0.022 0.000 0.336 109 Y C -0.188 175.764 175.900 0.086 0.000 0.961 109 Y CA -0.376 57.843 58.100 0.198 0.000 1.215 109 Y CB 0.786 39.382 38.460 0.227 0.000 1.120 109 Y HN 0.494 nan 8.280 nan 0.000 0.499 110 I N 3.213 123.852 120.570 0.114 0.000 2.378 110 I HA 0.283 4.509 4.170 0.092 0.000 0.291 110 I C -0.327 175.776 176.117 -0.024 0.000 0.992 110 I CA -0.659 60.591 61.300 -0.084 0.000 1.154 110 I CB 1.899 39.745 38.000 -0.258 0.000 1.315 110 I HN 0.455 nan 8.210 nan 0.000 0.448 111 T N 5.742 120.246 114.554 -0.083 0.000 2.738 111 T HA 0.261 4.667 4.350 0.092 0.000 0.298 111 T C 0.068 174.516 174.700 -0.419 0.000 0.962 111 T CA -0.381 61.607 62.100 -0.187 0.000 0.972 111 T CB 0.815 69.629 68.868 -0.089 0.000 0.928 111 T HN 0.191 nan 8.240 nan 0.000 0.474 112 V N 5.805 125.464 119.914 -0.426 0.000 2.405 112 V HA 0.183 4.358 4.120 0.092 0.000 0.264 112 V C 0.467 176.310 176.094 -0.419 0.000 1.048 112 V CA -0.739 61.280 62.300 -0.468 0.000 0.966 112 V CB 0.138 31.792 31.823 -0.282 0.000 1.015 112 V HN 0.708 nan 8.190 nan 0.000 0.477 113 I N 5.218 125.474 120.570 -0.523 0.000 2.363 113 I HA 0.186 4.411 4.170 0.092 0.000 0.292 113 I C 1.002 176.965 176.117 -0.256 0.000 1.075 113 I CA 0.018 60.988 61.300 -0.550 0.000 1.333 113 I CB 0.744 38.057 38.000 -1.145 0.000 1.415 113 I HN 0.620 nan 8.210 nan 0.000 0.502 114 E N 6.070 126.176 120.200 -0.157 0.000 2.261 114 E HA 0.387 4.793 4.350 0.092 0.000 0.308 114 E C 0.580 177.170 176.600 -0.016 0.000 1.400 114 E CA -0.134 56.219 56.400 -0.078 0.000 1.542 114 E CB 0.565 30.211 29.700 -0.090 0.000 1.369 114 E HN 0.826 nan 8.360 nan 0.000 0.493 115 G N 0.471 109.296 108.800 0.041 0.000 2.645 115 G HA2 0.482 4.498 3.960 0.092 0.000 0.292 115 G HA3 0.482 4.498 3.960 0.092 0.000 0.292 115 G C -1.168 173.786 174.900 0.090 0.000 1.415 115 G CA -0.826 44.300 45.100 0.043 0.000 0.785 115 G HN 0.022 nan 8.290 nan 0.000 0.483 116 K N 0.508 120.873 120.400 -0.058 0.000 2.507 116 K HA 0.487 4.863 4.320 0.092 0.000 0.253 116 K C -1.440 175.095 176.600 -0.108 0.000 0.969 116 K CA -0.298 56.002 56.287 0.021 0.000 0.908 116 K CB 1.621 34.116 32.500 -0.009 0.000 1.127 116 K HN 0.262 nan 8.250 nan 0.000 0.437 117 F N 0.898 120.903 119.950 0.091 0.000 2.450 117 F HA 0.431 5.013 4.527 0.093 0.000 0.328 117 F C 1.157 176.933 175.800 -0.039 0.000 1.068 117 F CA -0.973 57.066 58.000 0.063 0.000 1.007 117 F CB 0.844 39.965 39.000 0.202 0.000 1.251 117 F HN 0.134 nan 8.300 nan 0.000 0.492 118 R N 0.754 121.240 120.500 -0.023 0.000 2.585 118 R HA 0.399 4.794 4.340 0.092 0.000 0.275 118 R C -0.045 176.066 176.300 -0.316 0.000 1.018 118 R CA 0.282 56.150 56.100 -0.386 0.000 1.072 118 R CB -0.222 29.471 30.300 -1.013 0.000 0.953 118 R HN 0.860 nan 8.270 nan 0.000 0.419 119 G N 0.815 109.515 108.800 -0.167 0.000 2.718 119 G HA2 0.297 4.312 3.960 0.092 0.000 0.295 119 G HA3 0.297 4.312 3.960 0.092 0.000 0.295 119 G C -0.873 174.083 174.900 0.094 0.000 1.421 119 G CA -0.636 44.455 45.100 -0.015 0.000 0.902 119 G HN 0.630 nan 8.290 nan 0.000 0.501 120 D N -1.342 119.061 120.400 0.005 0.000 2.562 120 D HA 0.273 4.969 4.640 0.092 0.000 0.246 120 D C 0.261 176.481 176.300 -0.134 0.000 1.347 120 D CA -0.080 53.947 54.000 0.046 0.000 0.800 120 D CB 0.885 41.782 40.800 0.161 0.000 1.111 120 D HN 0.511 nan 8.370 nan 0.000 0.508 121 T N -0.739 113.490 114.554 -0.541 0.000 2.932 121 T HA 0.630 5.036 4.350 0.092 0.000 0.318 121 T C -2.179 172.157 174.700 -0.606 0.000 1.265 121 T CA -0.525 61.376 62.100 -0.331 0.000 1.036 121 T CB 0.804 69.623 68.868 -0.082 0.000 1.209 121 T HN -0.045 nan 8.240 nan 0.000 0.484 122 F N 2.792 122.842 119.950 0.166 0.000 2.578 122 F HA 0.616 5.198 4.527 0.091 0.000 0.311 122 F C -0.481 175.452 175.800 0.221 0.000 1.094 122 F CA -1.140 56.968 58.000 0.179 0.000 0.923 122 F CB 1.478 40.546 39.000 0.114 0.000 1.230 122 F HN 0.567 nan 8.300 nan 0.000 0.450 123 F N 5.584 125.666 119.950 0.219 0.000 2.471 123 F HA 0.437 5.021 4.527 0.096 0.000 0.353 123 F C -1.980 173.879 175.800 0.099 0.000 1.113 123 F CA -2.311 55.748 58.000 0.099 0.000 1.262 123 F CB 0.545 39.492 39.000 -0.088 0.000 1.146 123 F HN 0.177 nan 8.300 nan 0.000 0.578 124 P HA 0.114 nan 4.420 nan 0.000 0.269 124 P C -2.721 174.539 177.300 -0.066 0.000 1.209 124 P CA -1.152 61.809 63.100 -0.232 0.000 0.776 124 P CB -0.225 31.296 31.700 -0.300 0.000 0.876 125 P HA 0.101 nan 4.420 nan 0.000 0.269 125 P C -1.022 176.333 177.300 0.091 0.000 1.209 125 P CA 0.478 63.568 63.100 -0.016 0.000 0.776 125 P CB -0.002 31.668 31.700 -0.050 0.000 0.876 126 Y N -1.851 118.432 120.300 -0.029 0.000 2.571 126 Y HA 0.724 5.331 4.550 0.096 0.000 0.341 126 Y C -0.470 175.397 175.900 -0.056 0.000 1.076 126 Y CA -1.237 56.867 58.100 0.007 0.000 1.029 126 Y CB 0.849 39.299 38.460 -0.017 0.000 1.308 126 Y HN 0.467 nan 8.280 nan 0.000 0.461 127 T N -1.529 113.108 114.554 0.138 0.000 2.912 127 T HA 0.472 4.877 4.350 0.092 0.000 0.288 127 T C -0.455 174.277 174.700 0.054 0.000 1.030 127 T CA -0.635 61.473 62.100 0.014 0.000 1.020 127 T CB 0.871 69.782 68.868 0.072 0.000 1.056 127 T HN 0.558 nan 8.240 nan 0.000 0.480 128 F N 0.400 120.486 119.950 0.226 0.000 2.811 128 F HA 0.234 4.812 4.527 0.085 0.000 0.301 128 F C 1.918 177.804 175.800 0.142 0.000 1.151 128 F CA -0.215 57.921 58.000 0.227 0.000 1.412 128 F CB -0.477 38.620 39.000 0.160 0.000 1.113 128 F HN 0.647 nan 8.300 nan 0.000 0.579 129 E N -0.277 120.048 120.200 0.208 0.000 2.358 129 E HA -0.105 4.300 4.350 0.092 0.000 0.195 129 E C 1.167 177.786 176.600 0.031 0.000 1.010 129 E CA 0.906 57.370 56.400 0.107 0.000 0.856 129 E CB -0.047 29.695 29.700 0.070 0.000 0.795 129 E HN 0.249 nan 8.360 nan 0.000 0.504 130 D N -1.514 118.890 120.400 0.007 0.000 2.423 130 D HA 0.070 4.766 4.640 0.092 0.000 0.208 130 D C -0.517 175.485 176.300 -0.497 0.000 1.068 130 D CA 0.257 54.102 54.000 -0.259 0.000 0.860 130 D CB 0.365 40.969 40.800 -0.326 0.000 0.992 130 D HN 0.092 nan 8.370 nan 0.000 0.504 131 W N 1.155 122.493 121.300 0.064 0.000 2.883 131 W HA 0.389 5.101 4.660 0.088 0.000 0.335 131 W C -0.181 176.453 176.519 0.191 0.000 1.083 131 W CA -0.918 56.471 57.345 0.074 0.000 1.233 131 W CB 1.571 31.035 29.460 0.007 0.000 1.412 131 W HN -0.369 nan 8.180 nan 0.000 0.490 132 E N 1.528 121.936 120.200 0.347 0.000 2.166 132 E HA 0.487 4.893 4.350 0.092 0.000 0.275 132 E C -1.133 175.599 176.600 0.221 0.000 0.941 132 E CA -0.651 55.894 56.400 0.242 0.000 0.784 132 E CB 1.422 31.189 29.700 0.112 0.000 1.115 132 E HN 0.244 nan 8.360 nan 0.000 0.399 133 V N 5.181 125.206 119.914 0.184 0.000 2.415 133 V HA 0.200 4.376 4.120 0.092 0.000 0.267 133 V C 1.021 177.146 176.094 0.051 0.000 1.042 133 V CA 0.742 63.108 62.300 0.111 0.000 1.000 133 V CB 0.336 32.184 31.823 0.041 0.000 1.015 133 V HN 0.920 nan 8.190 nan 0.000 0.478 134 A N 4.172 127.001 122.820 0.014 0.000 1.975 134 A HA 0.251 4.626 4.320 0.092 0.000 0.215 134 A C 1.171 178.810 177.584 0.093 0.000 1.170 134 A CA 0.896 52.950 52.037 0.028 0.000 0.656 134 A CB 0.214 19.190 19.000 -0.040 0.000 0.821 134 A HN 0.717 nan 8.150 nan 0.000 0.449 135 S N -1.420 114.352 115.700 0.120 0.000 2.536 135 S HA 0.568 5.094 4.470 0.092 0.000 0.271 135 S C -1.201 173.471 174.600 0.120 0.000 1.134 135 S CA 0.002 58.284 58.200 0.138 0.000 0.897 135 S CB 1.614 64.936 63.200 0.203 0.000 1.094 135 S HN 0.527 nan 8.310 nan 0.000 0.473 136 S N 3.022 118.774 115.700 0.086 0.000 2.677 136 S HA 0.730 5.255 4.470 0.092 0.000 0.283 136 S C -1.761 172.872 174.600 0.054 0.000 1.159 136 S CA -0.374 57.863 58.200 0.062 0.000 1.001 136 S CB 1.043 64.251 63.200 0.013 0.000 1.032 136 S HN 0.682 nan 8.310 nan 0.000 0.487 137 V N 3.984 123.942 119.914 0.072 0.000 2.623 137 V HA 0.471 4.646 4.120 0.092 0.000 0.304 137 V C -0.319 175.774 176.094 -0.003 0.000 1.054 137 V CA -0.830 61.513 62.300 0.071 0.000 0.882 137 V CB 1.799 33.714 31.823 0.154 0.000 1.002 137 V HN 0.878 nan 8.190 nan 0.000 0.424 138 E N 2.834 122.992 120.200 -0.070 0.000 2.344 138 E HA 0.466 4.871 4.350 0.092 0.000 0.270 138 E C 0.580 177.036 176.600 -0.240 0.000 1.021 138 E CA 0.370 56.654 56.400 -0.193 0.000 0.887 138 E CB 1.281 30.885 29.700 -0.159 0.000 0.997 138 E HN 0.863 nan 8.360 nan 0.000 0.429 139 G N 3.798 112.245 108.800 -0.589 0.000 2.483 139 G HA2 0.112 4.127 3.960 0.092 0.000 0.248 139 G HA3 0.112 4.127 3.960 0.092 0.000 0.248 139 G C -0.508 174.148 174.900 -0.406 0.000 1.248 139 G CA -0.515 44.179 45.100 -0.678 0.000 0.838 139 G HN 0.477 nan 8.290 nan 0.000 0.566 140 K N 0.605 120.946 120.400 -0.098 0.000 2.270 140 K HA 0.354 4.730 4.320 0.092 0.000 0.276 140 K C 0.001 176.624 176.600 0.038 0.000 1.023 140 K CA -0.094 56.180 56.287 -0.022 0.000 0.955 140 K CB 1.133 33.653 32.500 0.034 0.000 0.975 140 K HN 0.272 nan 8.250 nan 0.000 0.471 141 L N 2.598 123.834 121.223 0.021 0.000 2.331 141 L HA 0.457 4.852 4.340 0.092 0.000 0.275 141 L C -0.344 176.551 176.870 0.042 0.000 1.022 141 L CA -0.614 54.256 54.840 0.051 0.000 0.812 141 L CB 1.507 43.581 42.059 0.026 0.000 1.257 141 L HN 0.839 nan 8.230 nan 0.000 0.435 142 D N -1.401 119.028 120.400 0.048 0.000 2.838 142 D HA 0.082 4.777 4.640 0.092 0.000 0.334 142 D C 0.279 176.609 176.300 0.049 0.000 1.315 142 D CA -0.595 53.431 54.000 0.043 0.000 0.917 142 D CB 0.441 41.267 40.800 0.043 0.000 1.435 142 D HN 0.578 nan 8.370 nan 0.000 0.517 143 E N -0.045 120.188 120.200 0.054 0.000 2.204 143 E HA -0.162 4.243 4.350 0.092 0.000 0.195 143 E C 0.968 177.630 176.600 0.105 0.000 0.990 143 E CA 0.907 57.347 56.400 0.068 0.000 0.821 143 E CB -0.166 29.569 29.700 0.058 0.000 0.750 143 E HN 0.349 nan 8.360 nan 0.000 0.477 144 K N 0.007 120.469 120.400 0.104 0.000 2.367 144 K HA 0.159 4.535 4.320 0.092 0.000 0.194 144 K C -0.028 176.543 176.600 -0.048 0.000 1.027 144 K CA 0.004 56.390 56.287 0.165 0.000 1.075 144 K CB 0.385 32.983 32.500 0.164 0.000 0.845 144 K HN 0.074 nan 8.250 nan 0.000 0.529 145 N N 1.122 119.802 118.700 -0.035 0.000 2.664 145 N HA 0.035 4.831 4.740 0.092 0.000 0.257 145 N C -0.126 175.387 175.510 0.005 0.000 1.108 145 N CA 0.063 53.058 53.050 -0.090 0.000 0.822 145 N CB 1.869 40.342 38.487 -0.023 0.000 1.199 145 N HN 0.061 nan 8.380 nan 0.000 0.529 146 T N -2.110 112.454 114.554 0.015 0.000 3.001 146 T HA 0.211 4.616 4.350 0.092 0.000 0.251 146 T C 0.673 175.416 174.700 0.073 0.000 1.040 146 T CA 0.101 62.237 62.100 0.061 0.000 0.985 146 T CB 0.389 69.309 68.868 0.087 0.000 1.011 146 T HN 0.223 nan 8.240 nan 0.000 0.509 147 I N 3.427 124.042 120.570 0.076 0.000 2.331 147 I HA 0.476 4.701 4.170 0.092 0.000 0.292 147 I C -2.716 173.463 176.117 0.104 0.000 0.998 147 I CA -2.981 58.377 61.300 0.096 0.000 1.267 147 I CB 1.249 39.344 38.000 0.158 0.000 1.386 147 I HN -0.131 nan 8.210 nan 0.000 0.476 148 P HA 0.125 nan 4.420 nan 0.000 0.265 148 P C -1.469 175.813 177.300 -0.029 0.000 1.187 148 P CA 0.607 63.697 63.100 -0.018 0.000 0.766 148 P CB 0.215 31.878 31.700 -0.062 0.000 0.820 149 H N -0.788 118.107 119.070 -0.293 0.000 3.046 149 H HA 0.587 5.196 4.556 0.088 0.000 0.361 149 H C -1.403 173.613 175.328 -0.519 0.000 1.235 149 H CA -0.907 54.876 56.048 -0.442 0.000 1.146 149 H CB 0.749 30.175 29.762 -0.559 0.000 1.859 149 H HN 0.147 nan 8.280 nan 0.000 0.548 150 T N 2.359 116.604 114.554 -0.515 0.000 2.881 150 T HA 0.385 4.790 4.350 0.092 0.000 0.290 150 T C -0.735 173.675 174.700 -0.484 0.000 1.000 150 T CA -0.543 61.275 62.100 -0.471 0.000 0.978 150 T CB 0.658 69.377 68.868 -0.248 0.000 0.997 150 T HN 0.298 nan 8.240 nan 0.000 0.443 151 F N 3.044 122.900 119.950 -0.157 0.000 2.404 151 F HA 0.508 5.105 4.527 0.118 0.000 0.358 151 F C 0.219 176.001 175.800 -0.030 0.000 1.120 151 F CA -1.123 56.783 58.000 -0.157 0.000 1.144 151 F CB 0.419 39.257 39.000 -0.269 0.000 1.133 151 F HN 0.212 nan 8.300 nan 0.000 0.495 152 L N 3.742 125.071 121.223 0.177 0.000 2.334 152 L HA 0.450 4.845 4.340 0.092 0.000 0.276 152 L C -0.335 176.667 176.870 0.220 0.000 1.014 152 L CA -0.750 54.186 54.840 0.160 0.000 0.815 152 L CB 1.937 44.057 42.059 0.102 0.000 1.268 152 L HN 0.607 nan 8.230 nan 0.000 0.428 153 H N 4.393 123.498 119.070 0.057 0.000 2.587 153 H HA 0.515 5.178 4.556 0.179 0.000 0.325 153 H C -1.485 173.808 175.328 -0.058 0.000 1.012 153 H CA -0.748 55.237 56.048 -0.105 0.000 1.213 153 H CB 1.304 31.012 29.762 -0.090 0.000 1.431 153 H HN 0.448 nan 8.280 nan 0.000 0.492 154 L N 7.521 128.576 121.223 -0.281 0.000 2.329 154 L HA 0.447 4.843 4.340 0.092 0.000 0.279 154 L C 0.098 176.893 176.870 -0.125 0.000 1.014 154 L CA -0.915 53.841 54.840 -0.141 0.000 0.814 154 L CB 1.890 43.876 42.059 -0.121 0.000 1.257 154 L HN 0.569 nan 8.230 nan 0.000 0.424 155 I N -0.865 119.739 120.570 0.056 0.000 2.957 155 I HA 0.566 4.792 4.170 0.092 0.000 0.310 155 I C -0.291 175.946 176.117 0.200 0.000 1.063 155 I CA -1.151 60.223 61.300 0.123 0.000 1.033 155 I CB 1.881 39.842 38.000 -0.065 0.000 1.230 155 I HN 0.553 nan 8.210 nan 0.000 0.447 156 R N 2.593 123.071 120.500 -0.037 0.000 2.537 156 R HA 0.148 4.543 4.340 0.092 0.000 0.280 156 R C 0.489 176.674 176.300 -0.191 0.000 1.058 156 R CA -0.257 55.624 56.100 -0.365 0.000 1.057 156 R CB 1.009 31.056 30.300 -0.421 0.000 0.973 156 R HN 0.683 nan 8.270 nan 0.000 0.438 157 K N 1.904 122.171 120.400 -0.221 0.000 2.063 157 K HA 0.006 4.381 4.320 0.092 0.000 0.204 157 K C 0.562 177.099 176.600 -0.105 0.000 1.039 157 K CA 1.549 57.776 56.287 -0.101 0.000 0.957 157 K CB 0.344 32.811 32.500 -0.054 0.000 0.764 157 K HN 0.569 nan 8.250 nan 0.000 0.447 158 K N 0.000 120.318 120.400 -0.137 0.000 2.780 158 K HA 0.000 4.375 4.320 0.092 0.000 0.191 158 K CA 0.000 nan 56.287 nan 0.000 0.838 158 K CB 0.000 nan 32.500 nan 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543