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 3nr3_1_A DATA FIRST_RESID -2 DATA SEQUENCE YFQSMNKFLG TWKLVSSENF DDYMKALGVG LATRKLGNLA KPTVIISKKG DATA SEQUENCE DIITIRTEST FKNTEISFKL GQEFEETTAD NRKTKSIVTL QRGSLNQVQR DATA SEQUENCE WDGKETTIKR KLVNGKMVAE CKMKGVVCTR IYEKV 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 -2 Y HA 0.000 nan 4.550 nan 0.000 0.201 -2 Y C 0.000 175.565 175.900 -0.558 0.000 1.272 -2 Y CA 0.000 57.904 58.100 -0.326 0.000 1.940 -2 Y CB 0.000 38.341 38.460 -0.198 0.000 1.050 -1 F N 3.992 123.954 119.950 0.020 0.000 2.507 -1 F HA 0.595 5.124 4.527 0.003 0.000 0.325 -1 F C 0.425 176.243 175.800 0.030 0.000 1.116 -1 F CA -1.321 56.694 58.000 0.025 0.000 0.930 -1 F CB 2.316 41.330 39.000 0.024 0.000 1.146 -1 F HN 0.804 nan 8.300 nan 0.000 0.447 0 Q N 1.344 121.261 119.800 0.195 0.000 2.407 0 Q HA 0.626 4.967 4.340 0.003 0.000 0.214 0 Q C -0.456 175.634 176.000 0.150 0.000 1.043 0 Q CA -0.616 55.271 55.803 0.140 0.000 0.983 0 Q CB 1.607 30.413 28.738 0.114 0.000 1.211 0 Q HN 0.701 nan 8.270 nan 0.000 0.564 1 S N -0.315 115.462 115.700 0.129 0.000 2.667 1 S HA 0.520 4.992 4.470 0.003 0.000 0.292 1 S C -0.008 174.693 174.600 0.168 0.000 1.126 1 S CA -0.875 57.400 58.200 0.125 0.000 0.881 1 S CB 1.239 64.498 63.200 0.098 0.000 1.132 1 S HN 0.720 nan 8.310 nan 0.000 0.492 2 M N 1.026 120.737 119.600 0.186 0.000 2.637 2 M HA 0.532 5.014 4.480 0.003 0.000 0.286 2 M C 0.297 176.787 176.300 0.316 0.000 1.246 2 M CA -0.280 55.224 55.300 0.340 0.000 0.978 2 M CB -1.263 31.478 32.600 0.234 0.000 1.417 2 M HN 0.496 nan 8.290 nan 0.000 0.487 3 N N 2.854 121.663 118.700 0.181 0.000 2.289 3 N HA -0.146 4.596 4.740 0.003 0.000 0.184 3 N C 1.356 176.939 175.510 0.123 0.000 1.016 3 N CA 1.413 54.541 53.050 0.129 0.000 0.872 3 N CB -0.234 38.299 38.487 0.077 0.000 0.973 3 N HN 0.759 nan 8.380 nan 0.000 0.433 4 K N -0.201 120.245 120.400 0.077 0.000 2.283 4 K HA -0.040 4.282 4.320 0.003 0.000 0.202 4 K C 1.144 177.726 176.600 -0.030 0.000 1.048 4 K CA 0.911 57.177 56.287 -0.035 0.000 0.948 4 K CB -0.363 32.035 32.500 -0.170 0.000 0.742 4 K HN 0.050 nan 8.250 nan 0.000 0.458 5 F N 1.986 122.037 119.950 0.169 0.000 2.615 5 F HA 0.194 4.723 4.527 0.003 0.000 0.297 5 F C 0.794 176.821 175.800 0.379 0.000 1.124 5 F CA -0.200 57.938 58.000 0.229 0.000 1.451 5 F CB -0.056 38.983 39.000 0.064 0.000 1.103 5 F HN -0.165 nan 8.300 nan 0.000 0.569 6 L N 0.503 121.952 121.223 0.375 0.000 2.499 6 L HA 0.415 4.756 4.340 0.003 0.000 0.273 6 L C 0.794 177.769 176.870 0.175 0.000 1.195 6 L CA 0.383 55.370 54.840 0.245 0.000 0.882 6 L CB -0.340 41.793 42.059 0.123 0.000 1.133 6 L HN 0.326 nan 8.230 nan 0.000 0.483 7 G N 2.084 110.948 108.800 0.107 0.000 2.325 7 G HA2 0.005 3.967 3.960 0.003 0.000 0.285 7 G HA3 0.005 3.967 3.960 0.003 0.000 0.285 7 G C -1.092 173.700 174.900 -0.180 0.000 1.303 7 G CA -0.866 44.155 45.100 -0.132 0.000 0.970 7 G HN 0.411 nan 8.290 nan 0.000 0.490 8 T N 0.648 114.982 114.554 -0.368 0.000 2.779 8 T HA 0.613 4.965 4.350 0.003 0.000 0.280 8 T C -1.207 173.272 174.700 -0.368 0.000 0.987 8 T CA 0.142 62.114 62.100 -0.213 0.000 0.966 8 T CB 0.894 69.693 68.868 -0.116 0.000 0.933 8 T HN 0.477 nan 8.240 nan 0.000 0.442 9 W N 2.322 123.640 121.300 0.030 0.000 2.739 9 W HA 0.624 5.286 4.660 0.003 0.000 0.331 9 W C -0.095 176.541 176.519 0.194 0.000 1.049 9 W CA -0.983 56.410 57.345 0.081 0.000 1.234 9 W CB 1.409 30.859 29.460 -0.017 0.000 1.404 9 W HN 0.337 nan 8.180 nan 0.000 0.477 10 K N 2.828 123.492 120.400 0.441 0.000 2.244 10 K HA 0.557 4.879 4.320 0.003 0.000 0.260 10 K C -1.077 175.681 176.600 0.264 0.000 0.951 10 K CA -0.785 55.695 56.287 0.321 0.000 0.826 10 K CB 1.162 33.753 32.500 0.152 0.000 1.108 10 K HN 0.517 nan 8.250 nan 0.000 0.433 11 L N 5.712 126.971 121.223 0.060 0.000 2.513 11 L HA 0.076 4.418 4.340 0.003 0.000 0.272 11 L C 0.479 177.226 176.870 -0.205 0.000 1.187 11 L CA 0.631 55.211 54.840 -0.433 0.000 0.895 11 L CB 0.846 42.648 42.059 -0.429 0.000 1.147 11 L HN 0.680 nan 8.230 nan 0.000 0.483 12 V N 0.803 120.586 119.914 -0.218 0.000 3.612 12 V HA 0.449 4.571 4.120 0.003 0.000 0.268 12 V C 0.505 176.528 176.094 -0.118 0.000 1.365 12 V CA 0.601 62.837 62.300 -0.107 0.000 1.044 12 V CB 0.055 31.855 31.823 -0.038 0.000 0.820 12 V HN 0.785 nan 8.190 nan 0.000 0.444 13 S N -0.550 115.040 115.700 -0.182 0.000 2.537 13 S HA 0.695 5.167 4.470 0.003 0.000 0.270 13 S C -1.108 173.377 174.600 -0.191 0.000 1.142 13 S CA 0.226 58.341 58.200 -0.142 0.000 0.870 13 S CB 2.083 65.229 63.200 -0.091 0.000 1.112 13 S HN 0.715 nan 8.310 nan 0.000 0.466 14 S N 2.367 117.985 115.700 -0.136 0.000 2.575 14 S HA 0.603 5.075 4.470 0.003 0.000 0.278 14 S C -1.956 172.621 174.600 -0.038 0.000 1.139 14 S CA -0.448 57.672 58.200 -0.134 0.000 0.954 14 S CB 1.453 64.543 63.200 -0.183 0.000 1.054 14 S HN 0.740 nan 8.310 nan 0.000 0.483 15 E N 3.542 123.736 120.200 -0.010 0.000 2.246 15 E HA 0.327 4.679 4.350 0.003 0.000 0.266 15 E C -0.436 176.211 176.600 0.078 0.000 0.880 15 E CA -0.218 56.200 56.400 0.031 0.000 0.762 15 E CB 1.147 30.853 29.700 0.010 0.000 1.180 15 E HN 0.841 nan 8.360 nan 0.000 0.416 16 N N 3.140 121.904 118.700 0.106 0.000 2.782 16 N HA -0.233 4.509 4.740 0.003 0.000 0.251 16 N C 0.110 175.761 175.510 0.235 0.000 1.101 16 N CA 0.796 53.927 53.050 0.136 0.000 0.764 16 N CB -1.674 36.876 38.487 0.105 0.000 1.122 16 N HN 0.505 nan 8.380 nan 0.000 0.561 17 F N 0.815 120.809 119.950 0.073 0.000 2.234 17 F HA 0.003 4.532 4.527 0.002 0.000 0.299 17 F C 2.118 178.005 175.800 0.145 0.000 1.087 17 F CA 1.742 59.818 58.000 0.126 0.000 1.340 17 F CB -0.424 38.630 39.000 0.091 0.000 1.031 17 F HN 0.206 nan 8.300 nan 0.000 0.500 18 D N 0.073 120.540 120.400 0.111 0.000 2.092 18 D HA -0.196 4.446 4.640 0.003 0.000 0.193 18 D C 1.768 178.051 176.300 -0.028 0.000 0.994 18 D CA 1.844 55.838 54.000 -0.011 0.000 0.828 18 D CB -0.198 40.620 40.800 0.030 0.000 0.963 18 D HN 0.181 nan 8.370 nan 0.000 0.450 19 D N -1.196 119.227 120.400 0.038 0.000 2.178 19 D HA -0.155 4.487 4.640 0.003 0.000 0.202 19 D C 1.695 178.027 176.300 0.053 0.000 0.974 19 D CA 0.547 54.570 54.000 0.039 0.000 0.841 19 D CB -0.445 40.393 40.800 0.063 0.000 0.953 19 D HN 0.363 nan 8.370 nan 0.000 0.478 20 Y N 1.052 121.338 120.300 -0.024 0.000 2.200 20 Y HA -0.136 4.415 4.550 0.003 0.000 0.290 20 Y C 2.274 178.112 175.900 -0.105 0.000 1.137 20 Y CA 1.389 59.477 58.100 -0.020 0.000 1.163 20 Y CB -0.271 38.226 38.460 0.061 0.000 0.988 20 Y HN -0.147 nan 8.280 nan 0.000 0.518 21 M N -0.061 119.340 119.600 -0.332 0.000 2.117 21 M HA -0.255 4.227 4.480 0.003 0.000 0.262 21 M C 2.256 178.403 176.300 -0.255 0.000 1.065 21 M CA 1.799 56.853 55.300 -0.409 0.000 1.114 21 M CB -0.348 31.985 32.600 -0.446 0.000 1.361 21 M HN 0.142 nan 8.290 nan 0.000 0.408 22 K N 0.263 120.565 120.400 -0.163 0.000 2.044 22 K HA -0.175 4.147 4.320 0.003 0.000 0.210 22 K C 1.992 178.535 176.600 -0.095 0.000 1.049 22 K CA 1.732 57.959 56.287 -0.098 0.000 0.927 22 K CB -0.267 32.200 32.500 -0.054 0.000 0.713 22 K HN 0.328 nan 8.250 nan 0.000 0.443 23 A N 0.990 123.743 122.820 -0.112 0.000 2.015 23 A HA -0.092 4.230 4.320 0.003 0.000 0.219 23 A C 1.965 179.499 177.584 -0.083 0.000 1.163 23 A CA 1.075 53.064 52.037 -0.080 0.000 0.646 23 A CB -0.384 18.583 19.000 -0.056 0.000 0.806 23 A HN 0.207 nan 8.150 nan 0.000 0.448 24 L N -1.641 119.471 121.223 -0.185 0.000 2.395 24 L HA 0.117 4.459 4.340 0.003 0.000 0.218 24 L C 1.702 178.564 176.870 -0.014 0.000 1.130 24 L CA 0.694 55.468 54.840 -0.110 0.000 0.826 24 L CB -0.194 41.673 42.059 -0.320 0.000 0.941 24 L HN 0.601 nan 8.230 nan 0.000 0.451 25 G N -0.149 108.625 108.800 -0.043 0.000 2.134 25 G HA2 -0.216 3.746 3.960 0.003 0.000 0.209 25 G HA3 -0.216 3.746 3.960 0.003 0.000 0.209 25 G C 0.131 175.009 174.900 -0.037 0.000 0.993 25 G CA -0.116 44.976 45.100 -0.013 0.000 0.669 25 G HN 0.056 nan 8.290 nan 0.000 0.519 26 V N 0.962 120.830 119.914 -0.075 0.000 2.614 26 V HA 0.592 4.713 4.120 0.003 0.000 0.291 26 V C 1.511 177.579 176.094 -0.043 0.000 1.049 26 V CA 0.370 62.631 62.300 -0.064 0.000 1.038 26 V CB 1.251 33.015 31.823 -0.099 0.000 0.980 26 V HN 0.693 nan 8.190 nan 0.000 0.481 27 G N 2.175 110.964 108.800 -0.018 0.000 2.562 27 G HA2 0.375 4.337 3.960 0.003 0.000 0.275 27 G HA3 0.375 4.337 3.960 0.003 0.000 0.275 27 G C 0.616 175.507 174.900 -0.014 0.000 1.196 27 G CA -0.540 44.553 45.100 -0.012 0.000 0.908 27 G HN 0.685 nan 8.290 nan 0.000 0.524 28 L N 1.475 122.689 121.223 -0.016 0.000 2.012 28 L HA -0.043 4.299 4.340 0.003 0.000 0.210 28 L C 2.917 179.771 176.870 -0.027 0.000 1.073 28 L CA 2.873 57.700 54.840 -0.022 0.000 0.748 28 L CB -0.772 41.277 42.059 -0.018 0.000 0.891 28 L HN 0.564 nan 8.230 nan 0.000 0.431 29 A N -1.920 120.887 122.820 -0.022 0.000 1.972 29 A HA -0.166 4.155 4.320 0.003 0.000 0.219 29 A C 2.227 179.771 177.584 -0.067 0.000 1.169 29 A CA 2.135 54.148 52.037 -0.040 0.000 0.635 29 A CB -1.057 17.928 19.000 -0.025 0.000 0.810 29 A HN 0.535 nan 8.150 nan 0.000 0.446 30 T N -0.548 113.999 114.554 -0.011 0.000 2.896 30 T HA -0.061 4.291 4.350 0.003 0.000 0.263 30 T C 2.045 176.753 174.700 0.013 0.000 1.050 30 T CA 1.127 63.255 62.100 0.047 0.000 1.140 30 T CB -0.180 68.788 68.868 0.166 0.000 0.877 30 T HN 0.483 nan 8.240 nan 0.000 0.457 31 R N 1.243 121.734 120.500 -0.016 0.000 2.081 31 R HA -0.024 4.318 4.340 0.003 0.000 0.235 31 R C 2.511 178.794 176.300 -0.028 0.000 1.131 31 R CA 1.130 57.206 56.100 -0.040 0.000 0.960 31 R CB -0.189 30.074 30.300 -0.062 0.000 0.856 31 R HN 0.391 nan 8.270 nan 0.000 0.436 32 K N 0.720 121.089 120.400 -0.051 0.000 2.032 32 K HA -0.143 4.179 4.320 0.003 0.000 0.209 32 K C 2.181 178.728 176.600 -0.088 0.000 1.048 32 K CA 1.372 57.625 56.287 -0.056 0.000 0.927 32 K CB -0.227 32.233 32.500 -0.067 0.000 0.712 32 K HN 0.151 nan 8.250 nan 0.000 0.441 33 L N -0.052 121.045 121.223 -0.210 0.000 2.093 33 L HA -0.104 4.238 4.340 0.003 0.000 0.208 33 L C 2.581 179.378 176.870 -0.123 0.000 1.085 33 L CA 1.245 55.873 54.840 -0.353 0.000 0.755 33 L CB -0.843 40.609 42.059 -1.011 0.000 0.904 33 L HN 0.374 nan 8.230 nan 0.000 0.435 34 G N 0.128 108.952 108.800 0.041 0.000 2.440 34 G HA2 -0.289 3.673 3.960 0.003 0.000 0.218 34 G HA3 -0.289 3.673 3.960 0.003 0.000 0.218 34 G C 1.301 176.413 174.900 0.353 0.000 1.154 34 G CA 1.099 46.386 45.100 0.312 0.000 0.767 34 G HN 0.439 nan 8.290 nan 0.000 0.552 35 N N -0.204 118.637 118.700 0.235 0.000 2.289 35 N HA 0.032 4.774 4.740 0.003 0.000 0.184 35 N C 1.982 177.568 175.510 0.127 0.000 1.016 35 N CA 0.340 53.529 53.050 0.232 0.000 0.872 35 N CB -0.081 38.488 38.487 0.136 0.000 0.973 35 N HN 0.260 nan 8.380 nan 0.000 0.433 36 L N 0.196 121.465 121.223 0.076 0.000 2.446 36 L HA 0.196 4.538 4.340 0.003 0.000 0.219 36 L C 0.769 177.670 176.870 0.051 0.000 1.116 36 L CA -0.468 54.396 54.840 0.039 0.000 0.844 36 L CB -0.116 41.944 42.059 0.001 0.000 0.970 36 L HN 0.067 nan 8.230 nan 0.000 0.457 37 A N 0.732 123.608 122.820 0.093 0.000 2.462 37 A HA 0.214 4.536 4.320 0.003 0.000 0.243 37 A C 0.170 177.786 177.584 0.052 0.000 1.076 37 A CA 0.188 52.288 52.037 0.105 0.000 0.773 37 A CB 0.090 19.204 19.000 0.190 0.000 1.010 37 A HN 0.225 nan 8.150 nan 0.000 0.493 38 K N 3.025 123.452 120.400 0.046 0.000 2.679 38 K HA 0.307 4.629 4.320 0.003 0.000 0.188 38 K C -2.850 173.782 176.600 0.054 0.000 1.055 38 K CA -1.350 54.944 56.287 0.013 0.000 1.006 38 K CB 1.147 33.649 32.500 0.004 0.000 1.317 38 K HN 0.461 nan 8.250 nan 0.000 0.584 39 P HA 0.090 nan 4.420 nan 0.000 0.274 39 P C -0.443 176.978 177.300 0.202 0.000 1.246 39 P CA -0.288 62.896 63.100 0.141 0.000 0.795 39 P CB 0.740 32.539 31.700 0.164 0.000 1.006 40 T N 0.560 115.218 114.554 0.174 0.000 2.824 40 T HA 0.454 4.806 4.350 0.003 0.000 0.280 40 T C -0.512 174.285 174.700 0.161 0.000 0.995 40 T CA -0.354 61.857 62.100 0.186 0.000 1.009 40 T CB 0.671 69.611 68.868 0.121 0.000 0.955 40 T HN 0.013 nan 8.240 nan 0.000 0.452 41 V N 4.415 124.428 119.914 0.165 0.000 2.487 41 V HA 0.520 4.642 4.120 0.003 0.000 0.298 41 V C -0.770 175.425 176.094 0.169 0.000 1.028 41 V CA -0.812 61.536 62.300 0.081 0.000 0.860 41 V CB 1.497 33.234 31.823 -0.144 0.000 0.991 41 V HN 0.735 nan 8.190 nan 0.000 0.427 42 I N 6.110 126.753 120.570 0.122 0.000 2.382 42 I HA 0.497 4.669 4.170 0.003 0.000 0.286 42 I C -0.329 175.856 176.117 0.114 0.000 1.002 42 I CA 0.011 61.386 61.300 0.125 0.000 1.135 42 I CB 1.536 39.572 38.000 0.060 0.000 1.288 42 I HN 0.397 nan 8.210 nan 0.000 0.448 43 I N 6.043 126.718 120.570 0.175 0.000 2.362 43 I HA 0.532 4.704 4.170 0.003 0.000 0.289 43 I C 0.054 176.222 176.117 0.086 0.000 0.994 43 I CA -0.068 61.309 61.300 0.129 0.000 1.158 43 I CB 1.322 39.446 38.000 0.207 0.000 1.315 43 I HN 0.700 nan 8.210 nan 0.000 0.451 44 S N 5.394 121.098 115.700 0.007 0.000 2.697 44 S HA 0.749 5.221 4.470 0.003 0.000 0.289 44 S C -0.884 173.672 174.600 -0.073 0.000 1.149 44 S CA -0.939 57.250 58.200 -0.017 0.000 0.850 44 S CB 2.611 65.796 63.200 -0.026 0.000 1.151 44 S HN 0.600 nan 8.310 nan 0.000 0.491 45 K N -0.223 120.137 120.400 -0.067 0.000 2.565 45 K HA 0.615 4.937 4.320 0.003 0.000 0.251 45 K C -1.628 174.926 176.600 -0.076 0.000 0.956 45 K CA -0.345 55.884 56.287 -0.097 0.000 0.809 45 K CB 1.477 33.935 32.500 -0.069 0.000 1.267 45 K HN 0.914 nan 8.250 nan 0.000 0.438 46 K N 2.297 122.641 120.400 -0.093 0.000 2.449 46 K HA 0.627 4.949 4.320 0.003 0.000 0.257 46 K C 0.545 177.103 176.600 -0.071 0.000 0.989 46 K CA -0.088 56.157 56.287 -0.070 0.000 0.916 46 K CB 0.650 33.109 32.500 -0.068 0.000 1.136 46 K HN 1.058 nan 8.250 nan 0.000 0.439 47 G N 1.651 110.418 108.800 -0.054 0.000 2.622 47 G HA2 -0.331 3.631 3.960 0.003 0.000 0.307 47 G HA3 -0.331 3.631 3.960 0.003 0.000 0.307 47 G C 0.716 175.579 174.900 -0.061 0.000 1.226 47 G CA 0.733 45.803 45.100 -0.050 0.000 0.997 47 G HN 0.681 nan 8.290 nan 0.000 0.551 48 D N 0.892 121.253 120.400 -0.065 0.000 2.363 48 D HA 0.170 4.812 4.640 0.003 0.000 0.220 48 D C 1.193 177.423 176.300 -0.117 0.000 0.994 48 D CA 0.414 54.370 54.000 -0.073 0.000 0.890 48 D CB 0.025 40.791 40.800 -0.057 0.000 0.906 48 D HN 0.424 nan 8.370 nan 0.000 0.530 49 I N 1.612 122.096 120.570 -0.142 0.000 2.315 49 I HA 0.209 4.381 4.170 0.003 0.000 0.291 49 I C 0.125 176.055 176.117 -0.312 0.000 1.006 49 I CA -0.484 60.684 61.300 -0.220 0.000 1.265 49 I CB 1.342 39.237 38.000 -0.174 0.000 1.387 49 I HN -0.326 nan 8.210 nan 0.000 0.475 50 I N 5.802 126.040 120.570 -0.553 0.000 2.385 50 I HA 0.322 4.494 4.170 0.003 0.000 0.294 50 I C 0.020 175.647 176.117 -0.816 0.000 0.988 50 I CA -0.159 60.728 61.300 -0.688 0.000 1.265 50 I CB 1.611 39.064 38.000 -0.912 0.000 1.388 50 I HN 0.477 nan 8.210 nan 0.000 0.480 51 T N 6.707 120.997 114.554 -0.440 0.000 2.841 51 T HA 0.605 4.957 4.350 0.003 0.000 0.283 51 T C -0.283 174.345 174.700 -0.119 0.000 1.000 51 T CA -0.382 61.556 62.100 -0.271 0.000 0.977 51 T CB 1.426 70.202 68.868 -0.153 0.000 0.979 51 T HN 0.275 nan 8.240 nan 0.000 0.446 52 I N 2.932 123.499 120.570 -0.004 0.000 2.411 52 I HA 0.445 4.617 4.170 0.003 0.000 0.284 52 I C 0.098 176.245 176.117 0.049 0.000 1.012 52 I CA -0.702 60.632 61.300 0.057 0.000 1.119 52 I CB 1.433 39.510 38.000 0.128 0.000 1.261 52 I HN 0.290 nan 8.210 nan 0.000 0.448 53 R N 4.557 125.079 120.500 0.037 0.000 2.338 53 R HA 0.569 4.911 4.340 0.003 0.000 0.317 53 R C -1.009 175.318 176.300 0.044 0.000 0.968 53 R CA -0.246 55.876 56.100 0.036 0.000 0.849 53 R CB 1.495 31.810 30.300 0.025 0.000 1.128 53 R HN 0.504 nan 8.270 nan 0.000 0.448 54 T N 3.903 118.484 114.554 0.045 0.000 2.794 54 T HA 0.303 4.655 4.350 0.003 0.000 0.280 54 T C -0.903 173.832 174.700 0.057 0.000 0.987 54 T CA -0.638 61.496 62.100 0.058 0.000 0.993 54 T CB 1.391 70.296 68.868 0.062 0.000 0.939 54 T HN 0.545 nan 8.240 nan 0.000 0.449 55 E N 1.828 122.071 120.200 0.071 0.000 2.224 55 E HA 0.605 4.957 4.350 0.003 0.000 0.265 55 E C -0.708 175.941 176.600 0.081 0.000 0.878 55 E CA -0.760 55.678 56.400 0.064 0.000 0.759 55 E CB 1.777 31.511 29.700 0.057 0.000 1.164 55 E HN 0.707 nan 8.360 nan 0.000 0.414 56 S N 0.654 116.402 115.700 0.080 0.000 2.638 56 S HA 0.312 4.784 4.470 0.003 0.000 0.274 56 S C 0.646 175.310 174.600 0.106 0.000 1.157 56 S CA -0.695 57.567 58.200 0.103 0.000 0.826 56 S CB 1.540 64.823 63.200 0.138 0.000 1.139 56 S HN 0.282 nan 8.310 nan 0.000 0.474 57 T N 1.031 115.658 114.554 0.122 0.000 2.746 57 T HA -0.028 4.324 4.350 0.003 0.000 0.267 57 T C 1.278 176.095 174.700 0.194 0.000 1.039 57 T CA 1.761 63.937 62.100 0.127 0.000 1.142 57 T CB -0.561 68.374 68.868 0.111 0.000 0.866 57 T HN 0.525 nan 8.240 nan 0.000 0.444 58 F N 1.803 121.778 119.950 0.043 0.000 2.084 58 F HA 0.186 4.714 4.527 0.002 0.000 0.296 58 F C 0.561 176.386 175.800 0.041 0.000 1.111 58 F CA 0.816 58.842 58.000 0.042 0.000 1.224 58 F CB 0.098 39.130 39.000 0.053 0.000 0.991 58 F HN -0.142 nan 8.300 nan 0.000 0.471 59 K N 1.272 121.638 120.400 -0.057 0.000 2.535 59 K HA 0.253 4.575 4.320 0.003 0.000 0.251 59 K C -1.573 175.001 176.600 -0.044 0.000 0.942 59 K CA -0.653 55.526 56.287 -0.180 0.000 0.798 59 K CB 1.664 33.968 32.500 -0.328 0.000 1.267 59 K HN -0.036 nan 8.250 nan 0.000 0.434 60 N N 1.200 119.877 118.700 -0.039 0.000 2.443 60 N HA 0.452 5.194 4.740 0.003 0.000 0.295 60 N C -0.435 175.067 175.510 -0.014 0.000 1.076 60 N CA -0.255 52.792 53.050 -0.006 0.000 0.919 60 N CB 1.821 40.310 38.487 0.002 0.000 1.176 60 N HN 0.634 nan 8.380 nan 0.000 0.487 61 T N -2.340 112.219 114.554 0.008 0.000 2.896 61 T HA 0.660 5.012 4.350 0.003 0.000 0.297 61 T C -0.866 173.851 174.700 0.028 0.000 1.108 61 T CA -0.875 61.233 62.100 0.012 0.000 1.004 61 T CB 2.494 71.373 68.868 0.018 0.000 1.159 61 T HN 0.460 nan 8.240 nan 0.000 0.499 62 E N 1.283 121.504 120.200 0.035 0.000 2.321 62 E HA 0.564 4.916 4.350 0.003 0.000 0.281 62 E C -1.338 175.302 176.600 0.066 0.000 0.910 62 E CA -1.015 55.410 56.400 0.041 0.000 0.770 62 E CB 1.670 31.382 29.700 0.020 0.000 1.225 62 E HN 0.874 nan 8.360 nan 0.000 0.417 63 I N 0.028 120.652 120.570 0.092 0.000 2.608 63 I HA 0.707 4.879 4.170 0.003 0.000 0.295 63 I C -0.880 175.265 176.117 0.046 0.000 1.049 63 I CA -0.713 60.665 61.300 0.130 0.000 1.063 63 I CB 2.341 40.504 38.000 0.271 0.000 1.248 63 I HN 0.236 nan 8.210 nan 0.000 0.424 64 S N 5.139 120.806 115.700 -0.055 0.000 2.521 64 S HA 0.882 5.353 4.470 0.003 0.000 0.295 64 S C -0.879 173.539 174.600 -0.303 0.000 1.098 64 S CA -0.526 57.535 58.200 -0.232 0.000 0.999 64 S CB 1.503 64.603 63.200 -0.168 0.000 1.034 64 S HN 0.659 nan 8.310 nan 0.000 0.483 65 F N -0.286 119.401 119.950 -0.439 0.000 2.741 65 F HA 0.676 5.205 4.527 0.003 0.000 0.313 65 F C -1.254 174.390 175.800 -0.260 0.000 1.153 65 F CA -1.342 56.347 58.000 -0.518 0.000 0.931 65 F CB 0.987 39.364 39.000 -1.038 0.000 1.335 65 F HN 0.216 nan 8.300 nan 0.000 0.460 66 K N 1.812 122.241 120.400 0.049 0.000 2.156 66 K HA 0.558 4.880 4.320 0.003 0.000 0.254 66 K C -0.822 175.909 176.600 0.218 0.000 0.950 66 K CA -0.916 55.404 56.287 0.055 0.000 0.849 66 K CB 2.177 34.689 32.500 0.021 0.000 1.100 66 K HN 0.616 nan 8.250 nan 0.000 0.434 67 L N 1.710 123.039 121.223 0.176 0.000 2.578 67 L HA -0.090 4.251 4.340 0.003 0.000 0.279 67 L C 1.303 178.239 176.870 0.110 0.000 1.227 67 L CA 1.031 55.971 54.840 0.167 0.000 0.900 67 L CB -0.063 42.054 42.059 0.097 0.000 1.144 67 L HN 1.121 nan 8.230 nan 0.000 0.496 68 G N 2.568 111.428 108.800 0.101 0.000 2.168 68 G HA2 -0.271 3.691 3.960 0.003 0.000 0.263 68 G HA3 -0.271 3.691 3.960 0.003 0.000 0.263 68 G C 0.180 175.128 174.900 0.080 0.000 0.977 68 G CA -0.072 45.070 45.100 0.070 0.000 0.659 68 G HN 0.638 nan 8.290 nan 0.000 0.533 69 Q N 0.115 119.990 119.800 0.124 0.000 2.333 69 Q HA 0.434 4.776 4.340 0.003 0.000 0.268 69 Q C -0.073 176.056 176.000 0.216 0.000 1.007 69 Q CA -0.625 55.258 55.803 0.133 0.000 0.810 69 Q CB 1.907 30.715 28.738 0.117 0.000 1.264 69 Q HN 0.511 nan 8.270 nan 0.000 0.452 70 E N 2.894 123.179 120.200 0.141 0.000 2.413 70 E HA 0.136 4.487 4.350 0.003 0.000 0.263 70 E C -1.113 175.610 176.600 0.205 0.000 1.015 70 E CA 0.061 56.520 56.400 0.098 0.000 0.916 70 E CB 0.443 30.150 29.700 0.012 0.000 0.947 70 E HN 0.386 nan 8.360 nan 0.000 0.440 71 F N 0.678 120.630 119.950 0.002 0.000 2.629 71 F HA 0.507 5.036 4.527 0.003 0.000 0.316 71 F C -0.725 175.080 175.800 0.008 0.000 1.081 71 F CA -1.225 56.786 58.000 0.019 0.000 0.954 71 F CB 0.885 39.916 39.000 0.051 0.000 1.337 71 F HN 0.197 nan 8.300 nan 0.000 0.474 72 E N 1.172 121.437 120.200 0.108 0.000 2.249 72 E HA 0.283 4.635 4.350 0.003 0.000 0.280 72 E C -1.224 175.418 176.600 0.070 0.000 1.016 72 E CA -0.519 55.881 56.400 0.001 0.000 0.830 72 E CB 2.130 31.854 29.700 0.039 0.000 1.081 72 E HN 0.747 nan 8.360 nan 0.000 0.395 73 E N 1.727 121.902 120.200 -0.042 0.000 2.292 73 E HA 0.257 4.609 4.350 0.003 0.000 0.272 73 E C -1.423 175.160 176.600 -0.029 0.000 0.881 73 E CA -0.578 55.834 56.400 0.019 0.000 0.754 73 E CB 1.629 31.293 29.700 -0.060 0.000 1.201 73 E HN 0.233 nan 8.360 nan 0.000 0.425 74 T N 3.346 117.898 114.554 -0.003 0.000 2.743 74 T HA 0.273 4.625 4.350 0.003 0.000 0.292 74 T C 0.146 174.813 174.700 -0.055 0.000 0.972 74 T CA -0.582 61.492 62.100 -0.044 0.000 0.967 74 T CB 0.949 69.801 68.868 -0.027 0.000 0.926 74 T HN 0.577 nan 8.240 nan 0.000 0.459 75 T N 0.389 114.877 114.554 -0.110 0.000 2.847 75 T HA 0.547 4.899 4.350 0.003 0.000 0.279 75 T C 1.850 176.496 174.700 -0.090 0.000 0.984 75 T CA -0.414 61.623 62.100 -0.105 0.000 0.988 75 T CB 0.834 69.592 68.868 -0.184 0.000 1.040 75 T HN 0.467 nan 8.240 nan 0.000 0.528 76 A N 1.023 123.807 122.820 -0.060 0.000 1.986 76 A HA -0.091 4.230 4.320 0.003 0.000 0.220 76 A C 1.777 179.293 177.584 -0.113 0.000 1.171 76 A CA 1.709 53.703 52.037 -0.071 0.000 0.640 76 A CB -0.898 18.098 19.000 -0.007 0.000 0.811 76 A HN 0.966 nan 8.150 nan 0.000 0.451 77 D N -2.091 118.245 120.400 -0.106 0.000 2.358 77 D HA 0.027 4.669 4.640 0.003 0.000 0.224 77 D C 0.318 176.543 176.300 -0.125 0.000 1.123 77 D CA 0.166 54.100 54.000 -0.110 0.000 0.833 77 D CB -0.810 39.924 40.800 -0.110 0.000 0.946 77 D HN 0.276 nan 8.370 nan 0.000 0.505 78 N N 0.765 119.387 118.700 -0.129 0.000 2.754 78 N HA -0.206 4.535 4.740 0.003 0.000 0.248 78 N C -1.008 174.417 175.510 -0.143 0.000 1.093 78 N CA 0.347 53.328 53.050 -0.114 0.000 0.699 78 N CB -1.231 37.207 38.487 -0.082 0.000 1.016 78 N HN 0.358 nan 8.380 nan 0.000 0.552 79 R N 0.469 120.830 120.500 -0.232 0.000 2.459 79 R HA 0.327 4.668 4.340 0.003 0.000 0.281 79 R C -0.004 176.153 176.300 -0.238 0.000 1.050 79 R CA -0.363 55.540 56.100 -0.329 0.000 1.055 79 R CB 0.735 30.595 30.300 -0.733 0.000 1.045 79 R HN 0.061 nan 8.270 nan 0.000 0.495 80 K N 2.571 122.877 120.400 -0.157 0.000 2.389 80 K HA 0.196 4.517 4.320 0.003 0.000 0.261 80 K C -0.423 176.148 176.600 -0.048 0.000 1.014 80 K CA -0.322 55.916 56.287 -0.083 0.000 0.920 80 K CB 1.741 34.223 32.500 -0.029 0.000 1.149 80 K HN 0.726 nan 8.250 nan 0.000 0.444 81 T N -0.473 114.030 114.554 -0.085 0.000 2.932 81 T HA 0.466 4.818 4.350 0.003 0.000 0.289 81 T C -0.192 174.457 174.700 -0.084 0.000 1.039 81 T CA -1.000 61.080 62.100 -0.033 0.000 1.024 81 T CB 1.826 70.631 68.868 -0.105 0.000 1.090 81 T HN 0.228 nan 8.240 nan 0.000 0.496 82 K N 1.651 122.018 120.400 -0.055 0.000 2.211 82 K HA 0.622 4.944 4.320 0.003 0.000 0.275 82 K C -0.636 175.817 176.600 -0.245 0.000 1.024 82 K CA -0.580 55.620 56.287 -0.144 0.000 0.887 82 K CB 1.521 33.980 32.500 -0.069 0.000 1.084 82 K HN 0.562 nan 8.250 nan 0.000 0.463 83 S N 2.593 117.975 115.700 -0.531 0.000 2.568 83 S HA 0.629 5.100 4.470 0.003 0.000 0.293 83 S C -0.627 173.591 174.600 -0.638 0.000 1.089 83 S CA -0.773 57.015 58.200 -0.685 0.000 0.945 83 S CB 1.240 63.775 63.200 -1.107 0.000 1.077 83 S HN 0.415 nan 8.310 nan 0.000 0.485 84 I N 1.704 122.101 120.570 -0.288 0.000 2.607 84 I HA 0.426 4.597 4.170 0.003 0.000 0.290 84 I C -1.234 174.849 176.117 -0.057 0.000 1.129 84 I CA -0.921 60.342 61.300 -0.062 0.000 1.042 84 I CB 2.118 40.100 38.000 -0.030 0.000 1.242 84 I HN 0.247 nan 8.210 nan 0.000 0.421 85 V N 4.036 123.916 119.914 -0.057 0.000 2.459 85 V HA 0.611 4.733 4.120 0.003 0.000 0.295 85 V C 0.224 176.293 176.094 -0.042 0.000 1.029 85 V CA -0.322 61.875 62.300 -0.171 0.000 0.874 85 V CB 1.819 33.306 31.823 -0.561 0.000 0.985 85 V HN 0.925 nan 8.190 nan 0.000 0.438 86 T N 2.394 116.927 114.554 -0.036 0.000 2.907 86 T HA 0.797 5.149 4.350 0.003 0.000 0.290 86 T C -1.117 173.579 174.700 -0.007 0.000 1.066 86 T CA -0.831 61.269 62.100 0.001 0.000 1.012 86 T CB 1.979 70.851 68.868 0.006 0.000 1.184 86 T HN 0.356 nan 8.240 nan 0.000 0.522 87 L N 1.359 122.595 121.223 0.022 0.000 2.342 87 L HA 0.488 4.830 4.340 0.003 0.000 0.276 87 L C -0.888 176.014 176.870 0.053 0.000 0.997 87 L CA -0.254 54.607 54.840 0.034 0.000 0.838 87 L CB 1.371 43.467 42.059 0.062 0.000 1.224 87 L HN 0.783 nan 8.230 nan 0.000 0.416 88 Q N 5.464 125.293 119.800 0.048 0.000 2.394 88 Q HA 0.502 4.844 4.340 0.003 0.000 0.261 88 Q C -0.616 175.419 176.000 0.059 0.000 1.023 88 Q CA -0.672 55.160 55.803 0.049 0.000 0.720 88 Q CB 1.358 30.115 28.738 0.033 0.000 1.241 88 Q HN 0.470 nan 8.270 nan 0.000 0.483 89 R N 1.200 121.738 120.500 0.064 0.000 3.127 89 R HA -0.270 4.072 4.340 0.003 0.000 0.247 89 R C 0.717 177.064 176.300 0.078 0.000 0.896 89 R CA 0.567 56.704 56.100 0.061 0.000 0.624 89 R CB -2.009 28.317 30.300 0.043 0.000 1.154 89 R HN 1.186 nan 8.270 nan 0.000 0.474 90 G N -0.834 108.031 108.800 0.110 0.000 2.189 90 G HA2 -0.384 3.578 3.960 0.003 0.000 0.267 90 G HA3 -0.384 3.578 3.960 0.003 0.000 0.267 90 G C 0.028 175.077 174.900 0.248 0.000 0.975 90 G CA 0.483 45.677 45.100 0.156 0.000 0.644 90 G HN 0.659 nan 8.290 nan 0.000 0.537 91 S N -0.370 115.433 115.700 0.171 0.000 2.456 91 S HA 0.668 5.140 4.470 0.003 0.000 0.316 91 S C -0.304 174.306 174.600 0.017 0.000 1.089 91 S CA -0.680 57.603 58.200 0.140 0.000 1.101 91 S CB 1.156 64.400 63.200 0.073 0.000 0.995 91 S HN 0.952 nan 8.310 nan 0.000 0.468 92 L N 6.044 127.172 121.223 -0.158 0.000 2.268 92 L HA 0.557 4.899 4.340 0.003 0.000 0.289 92 L C -0.999 175.751 176.870 -0.200 0.000 1.064 92 L CA 0.037 54.686 54.840 -0.319 0.000 0.824 92 L CB 0.304 41.868 42.059 -0.825 0.000 1.202 92 L HN 0.560 nan 8.230 nan 0.000 0.433 93 N N 4.341 122.970 118.700 -0.117 0.000 2.417 93 N HA 0.326 5.068 4.740 0.003 0.000 0.274 93 N C -1.185 174.272 175.510 -0.089 0.000 0.987 93 N CA -0.348 52.655 53.050 -0.079 0.000 0.912 93 N CB 1.745 40.208 38.487 -0.039 0.000 1.177 93 N HN 0.595 nan 8.380 nan 0.000 0.490 94 Q N 1.984 121.732 119.800 -0.086 0.000 2.333 94 Q HA 0.514 4.856 4.340 0.003 0.000 0.265 94 Q C -1.438 174.531 176.000 -0.052 0.000 0.989 94 Q CA -0.650 55.097 55.803 -0.094 0.000 0.842 94 Q CB 1.127 29.804 28.738 -0.102 0.000 1.262 94 Q HN 0.287 nan 8.270 nan 0.000 0.451 95 V N 4.268 124.147 119.914 -0.058 0.000 2.459 95 V HA 0.359 4.481 4.120 0.003 0.000 0.295 95 V C -0.598 175.469 176.094 -0.046 0.000 1.029 95 V CA -0.635 61.651 62.300 -0.023 0.000 0.874 95 V CB 1.728 33.541 31.823 -0.017 0.000 0.985 95 V HN 0.814 nan 8.190 nan 0.000 0.438 96 Q N 4.337 124.158 119.800 0.034 0.000 2.331 96 Q HA 0.626 4.968 4.340 0.003 0.000 0.267 96 Q C -0.879 175.280 176.000 0.266 0.000 1.006 96 Q CA -0.591 55.248 55.803 0.061 0.000 0.818 96 Q CB 2.692 31.446 28.738 0.026 0.000 1.276 96 Q HN 0.616 nan 8.270 nan 0.000 0.450 97 R N 2.225 122.856 120.500 0.219 0.000 2.599 97 R HA 0.661 5.003 4.340 0.003 0.000 0.295 97 R C -1.478 175.032 176.300 0.350 0.000 0.963 97 R CA -0.727 55.513 56.100 0.233 0.000 0.883 97 R CB 1.633 31.956 30.300 0.038 0.000 1.171 97 R HN 0.742 nan 8.270 nan 0.000 0.450 98 W N 1.082 122.345 121.300 -0.060 0.000 3.818 98 W HA 0.274 4.937 4.660 0.004 0.000 0.283 98 W C -1.033 175.459 176.519 -0.045 0.000 1.265 98 W CA -0.891 56.421 57.345 -0.054 0.000 1.226 98 W CB 0.647 30.073 29.460 -0.056 0.000 1.281 98 W HN 0.682 nan 8.180 nan 0.000 0.539 99 D N 2.634 122.957 120.400 -0.128 0.000 2.772 99 D HA -0.127 4.515 4.640 0.003 0.000 0.233 99 D C 1.456 177.573 176.300 -0.305 0.000 1.143 99 D CA 3.235 57.117 54.000 -0.197 0.000 0.700 99 D CB -1.059 39.649 40.800 -0.154 0.000 1.076 99 D HN 1.935 nan 8.370 nan 0.000 0.430 100 G N -0.652 107.990 108.800 -0.265 0.000 2.166 100 G HA2 -0.371 3.591 3.960 0.003 0.000 0.260 100 G HA3 -0.371 3.591 3.960 0.003 0.000 0.260 100 G C 0.399 175.080 174.900 -0.366 0.000 0.986 100 G CA 1.016 45.966 45.100 -0.250 0.000 0.683 100 G HN 0.629 nan 8.290 nan 0.000 0.527 101 K N -0.309 119.696 120.400 -0.659 0.000 2.258 101 K HA 0.746 5.068 4.320 0.003 0.000 0.236 101 K C -0.306 175.844 176.600 -0.751 0.000 1.008 101 K CA -0.784 55.004 56.287 -0.832 0.000 0.869 101 K CB 2.096 33.807 32.500 -1.315 0.000 1.171 101 K HN 0.215 nan 8.250 nan 0.000 0.447 102 E N 0.574 120.498 120.200 -0.459 0.000 2.321 102 E HA 0.250 4.601 4.350 0.003 0.000 0.278 102 E C -1.847 174.836 176.600 0.139 0.000 0.902 102 E CA -0.404 55.952 56.400 -0.073 0.000 0.758 102 E CB 2.466 32.136 29.700 -0.049 0.000 1.213 102 E HN 0.482 nan 8.360 nan 0.000 0.426 103 T N 1.351 116.103 114.554 0.330 0.000 2.903 103 T HA 0.585 4.937 4.350 0.003 0.000 0.299 103 T C -1.313 173.509 174.700 0.203 0.000 1.093 103 T CA -0.362 61.921 62.100 0.306 0.000 1.002 103 T CB 1.567 70.684 68.868 0.415 0.000 1.127 103 T HN 0.515 nan 8.240 nan 0.000 0.488 104 T N 1.594 116.246 114.554 0.164 0.000 2.876 104 T HA 0.772 5.124 4.350 0.003 0.000 0.289 104 T C -0.696 174.035 174.700 0.050 0.000 1.014 104 T CA -0.766 61.382 62.100 0.081 0.000 0.986 104 T CB 0.929 69.825 68.868 0.047 0.000 1.021 104 T HN 0.527 nan 8.240 nan 0.000 0.458 105 I N 2.255 122.831 120.570 0.010 0.000 2.439 105 I HA 0.392 4.564 4.170 0.003 0.000 0.285 105 I C -0.240 175.848 176.117 -0.048 0.000 1.021 105 I CA -0.858 60.425 61.300 -0.028 0.000 1.091 105 I CB 1.887 39.874 38.000 -0.022 0.000 1.242 105 I HN 0.490 nan 8.210 nan 0.000 0.439 106 K N 6.913 127.285 120.400 -0.047 0.000 2.265 106 K HA 0.600 4.921 4.320 0.003 0.000 0.267 106 K C -0.720 175.852 176.600 -0.047 0.000 0.994 106 K CA -0.761 55.498 56.287 -0.046 0.000 0.860 106 K CB 1.939 34.427 32.500 -0.020 0.000 1.099 106 K HN 0.476 nan 8.250 nan 0.000 0.448 107 R N 3.006 123.462 120.500 -0.072 0.000 2.387 107 R HA 0.286 4.627 4.340 0.003 0.000 0.314 107 R C -0.511 175.864 176.300 0.124 0.000 0.958 107 R CA -0.742 55.333 56.100 -0.042 0.000 0.846 107 R CB 1.547 31.747 30.300 -0.166 0.000 1.147 107 R HN 0.642 nan 8.270 nan 0.000 0.447 108 K N 2.400 122.898 120.400 0.163 0.000 2.480 108 K HA 0.469 4.791 4.320 0.003 0.000 0.258 108 K C -1.111 175.510 176.600 0.034 0.000 0.990 108 K CA -0.903 55.504 56.287 0.200 0.000 0.857 108 K CB 1.613 34.173 32.500 0.101 0.000 1.384 108 K HN 0.279 nan 8.250 nan 0.000 0.446 109 L N 1.799 122.973 121.223 -0.081 0.000 2.295 109 L HA 0.490 4.831 4.340 0.003 0.000 0.285 109 L C -0.965 175.873 176.870 -0.053 0.000 1.035 109 L CA -1.203 53.548 54.840 -0.148 0.000 0.806 109 L CB 1.778 43.672 42.059 -0.275 0.000 1.214 109 L HN 0.382 nan 8.230 nan 0.000 0.426 110 V N 2.359 122.260 119.914 -0.021 0.000 2.447 110 V HA 0.221 4.343 4.120 0.003 0.000 0.292 110 V C -0.177 175.928 176.094 0.018 0.000 1.021 110 V CA -0.892 61.409 62.300 0.001 0.000 0.850 110 V CB 1.339 33.167 31.823 0.008 0.000 1.005 110 V HN 0.904 nan 8.190 nan 0.000 0.426 111 N N 3.800 122.509 118.700 0.015 0.000 2.714 111 N HA -0.223 4.519 4.740 0.003 0.000 0.252 111 N C 1.221 176.757 175.510 0.043 0.000 1.014 111 N CA 1.345 54.409 53.050 0.023 0.000 0.735 111 N CB -0.851 37.648 38.487 0.021 0.000 0.924 111 N HN 1.507 nan 8.380 nan 0.000 0.540 112 G N -2.176 106.655 108.800 0.053 0.000 2.205 112 G HA2 -0.379 3.583 3.960 0.003 0.000 0.261 112 G HA3 -0.379 3.583 3.960 0.003 0.000 0.261 112 G C 0.129 175.154 174.900 0.208 0.000 0.980 112 G CA 0.713 45.874 45.100 0.102 0.000 0.632 112 G HN 0.366 nan 8.290 nan 0.000 0.533 113 K N 0.177 120.672 120.400 0.159 0.000 2.098 113 K HA 0.583 4.905 4.320 0.003 0.000 0.261 113 K C 0.183 176.827 176.600 0.073 0.000 0.987 113 K CA -0.681 55.730 56.287 0.208 0.000 0.916 113 K CB 1.542 34.117 32.500 0.125 0.000 1.039 113 K HN 0.341 nan 8.250 nan 0.000 0.455 114 M N 2.427 121.993 119.600 -0.056 0.000 2.180 114 M HA 0.207 4.689 4.480 0.003 0.000 0.350 114 M C -1.250 175.025 176.300 -0.042 0.000 1.125 114 M CA -0.708 54.396 55.300 -0.326 0.000 1.031 114 M CB 1.003 32.984 32.600 -1.032 0.000 1.623 114 M HN 0.152 nan 8.290 nan 0.000 0.451 115 V N 4.822 124.724 119.914 -0.020 0.000 2.384 115 V HA 0.675 4.797 4.120 0.003 0.000 0.287 115 V C -0.154 175.953 176.094 0.022 0.000 1.020 115 V CA -0.775 61.544 62.300 0.030 0.000 0.850 115 V CB 1.238 33.069 31.823 0.013 0.000 0.987 115 V HN 0.927 nan 8.190 nan 0.000 0.436 116 A N 4.401 127.253 122.820 0.053 0.000 2.271 116 A HA 0.703 5.024 4.320 0.003 0.000 0.317 116 A C -0.147 177.423 177.584 -0.024 0.000 1.245 116 A CA -0.551 51.493 52.037 0.011 0.000 0.857 116 A CB 0.384 19.417 19.000 0.054 0.000 1.175 116 A HN 0.842 nan 8.150 nan 0.000 0.512 117 E N 1.450 121.624 120.200 -0.043 0.000 2.134 117 E HA 0.387 4.739 4.350 0.003 0.000 0.278 117 E C -1.220 175.314 176.600 -0.110 0.000 0.959 117 E CA -0.397 55.965 56.400 -0.063 0.000 0.783 117 E CB 1.348 31.028 29.700 -0.033 0.000 1.095 117 E HN 0.639 nan 8.360 nan 0.000 0.399 118 C N 3.048 122.219 119.300 -0.214 0.000 2.281 118 C HA 0.457 4.919 4.460 0.003 0.000 0.323 118 C C 0.126 174.912 174.990 -0.341 0.000 1.270 118 C CA -0.886 57.875 59.018 -0.428 0.000 1.559 118 C CB 0.297 27.465 27.740 -0.953 0.000 2.239 118 C HN 0.440 nan 8.230 nan 0.000 0.488 119 K N 3.433 123.814 120.400 -0.031 0.000 2.345 119 K HA 0.840 5.162 4.320 0.003 0.000 0.255 119 K C -1.226 175.578 176.600 0.340 0.000 0.934 119 K CA -0.360 56.015 56.287 0.146 0.000 0.801 119 K CB 1.754 34.303 32.500 0.082 0.000 1.137 119 K HN 0.758 nan 8.250 nan 0.000 0.424 120 M N 4.759 124.565 119.600 0.343 0.000 2.149 120 M HA 0.330 4.811 4.480 0.003 0.000 0.273 120 M C -0.905 175.473 176.300 0.130 0.000 0.972 120 M CA -0.089 55.352 55.300 0.235 0.000 0.984 120 M CB 1.007 33.710 32.600 0.172 0.000 1.699 120 M HN 0.812 nan 8.290 nan 0.000 0.462 121 K N 3.401 123.846 120.400 0.075 0.000 3.730 121 K HA -0.191 4.131 4.320 0.003 0.000 0.276 121 K C 0.594 177.223 176.600 0.047 0.000 0.904 121 K CA 1.047 57.357 56.287 0.038 0.000 0.741 121 K CB -2.779 29.728 32.500 0.012 0.000 1.542 121 K HN 1.841 nan 8.250 nan 0.000 0.446 122 G N -0.830 108.003 108.800 0.054 0.000 2.196 122 G HA2 -0.338 3.623 3.960 0.003 0.000 0.268 122 G HA3 -0.338 3.623 3.960 0.003 0.000 0.268 122 G C 0.238 175.178 174.900 0.067 0.000 0.975 122 G CA 0.231 45.362 45.100 0.051 0.000 0.648 122 G HN 0.600 nan 8.290 nan 0.000 0.538 123 V N 0.936 120.909 119.914 0.099 0.000 2.406 123 V HA 0.560 4.682 4.120 0.003 0.000 0.272 123 V C 0.436 176.622 176.094 0.155 0.000 1.043 123 V CA -0.538 61.837 62.300 0.125 0.000 0.915 123 V CB 1.710 33.621 31.823 0.147 0.000 0.988 123 V HN 0.249 nan 8.190 nan 0.000 0.466 124 V N 4.808 124.784 119.914 0.102 0.000 2.487 124 V HA 0.442 4.564 4.120 0.003 0.000 0.298 124 V C -0.183 175.937 176.094 0.044 0.000 1.028 124 V CA -0.550 61.784 62.300 0.056 0.000 0.860 124 V CB 1.771 33.613 31.823 0.031 0.000 0.991 124 V HN 1.003 nan 8.190 nan 0.000 0.427 125 C N 4.227 123.513 119.300 -0.025 0.000 2.417 125 C HA 0.846 5.308 4.460 0.003 0.000 0.324 125 C C 0.250 175.206 174.990 -0.056 0.000 1.240 125 C CA 0.059 59.072 59.018 -0.008 0.000 1.632 125 C CB 0.999 28.740 27.740 0.002 0.000 2.241 125 C HN 0.953 nan 8.230 nan 0.000 0.499 126 T N 5.414 119.952 114.554 -0.027 0.000 2.812 126 T HA 0.560 4.912 4.350 0.003 0.000 0.282 126 T C -0.646 174.013 174.700 -0.069 0.000 0.990 126 T CA -0.397 61.677 62.100 -0.043 0.000 0.960 126 T CB 0.919 69.773 68.868 -0.024 0.000 0.948 126 T HN 0.747 nan 8.240 nan 0.000 0.438 127 R N 2.368 122.819 120.500 -0.081 0.000 2.513 127 R HA 0.617 4.959 4.340 0.003 0.000 0.301 127 R C -0.864 175.360 176.300 -0.127 0.000 0.968 127 R CA -0.602 55.402 56.100 -0.160 0.000 0.872 127 R CB 1.715 31.898 30.300 -0.195 0.000 1.177 127 R HN 0.555 nan 8.270 nan 0.000 0.444 128 I N 3.221 123.658 120.570 -0.222 0.000 2.441 128 I HA 0.384 4.556 4.170 0.003 0.000 0.295 128 I C -0.847 175.125 176.117 -0.242 0.000 0.994 128 I CA -0.800 60.432 61.300 -0.113 0.000 1.144 128 I CB 1.206 39.173 38.000 -0.055 0.000 1.314 128 I HN 0.454 nan 8.210 nan 0.000 0.445 129 Y N 3.513 123.827 120.300 0.024 0.000 2.485 129 Y HA 0.415 4.966 4.550 0.003 0.000 0.345 129 Y C -0.026 176.035 175.900 0.268 0.000 0.998 129 Y CA -0.846 57.332 58.100 0.130 0.000 1.059 129 Y CB 1.904 40.446 38.460 0.136 0.000 1.234 129 Y HN 0.520 nan 8.280 nan 0.000 0.461 130 E N 1.884 122.344 120.200 0.434 0.000 2.227 130 E HA 0.438 4.789 4.350 0.003 0.000 0.268 130 E C -1.434 175.327 176.600 0.268 0.000 0.907 130 E CA -1.271 55.337 56.400 0.345 0.000 0.786 130 E CB 1.943 31.737 29.700 0.157 0.000 1.191 130 E HN 0.452 nan 8.360 nan 0.000 0.411 131 K N 1.949 122.346 120.400 -0.006 0.000 2.350 131 K HA 0.175 4.497 4.320 0.003 0.000 0.279 131 K C -0.440 176.016 176.600 -0.239 0.000 1.027 131 K CA -0.408 55.588 56.287 -0.485 0.000 0.969 131 K CB 0.988 33.075 32.500 -0.687 0.000 0.954 131 K HN 0.408 nan 8.250 nan 0.000 0.474 132 V N 0.000 119.767 119.914 -0.244 0.000 2.409 132 V HA 0.000 4.122 4.120 0.003 0.000 0.244 132 V CA 0.000 62.218 62.300 -0.137 0.000 1.235 132 V CB 0.000 31.773 31.823 -0.084 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556