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 3hpm_1_B DATA FIRST_RESID 15 DATA SEQUENCE GGSGVPGKVT LQKDAQNLIG ISIGGGAQYC PGLYIVQVFD NTPAALDGTV DATA SEQUENCE AAGDEITGVN GRSIKGKTKV EVAKMIQEVK GEVTIHYNKL QADPKQLEVL DATA SEQUENCE FNGPGIESVK I 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 15 G HA2 0.000 nan 3.960 nan 0.000 0.244 15 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 15 G C 0.000 174.897 174.900 -0.005 0.000 0.946 15 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 16 G N 0.342 109.139 108.800 -0.004 0.000 2.510 16 G HA2 0.652 4.609 3.960 -0.004 0.000 0.280 16 G HA3 0.652 4.609 3.960 -0.004 0.000 0.280 16 G C 0.483 175.380 174.900 -0.006 0.000 1.386 16 G CA 0.524 45.622 45.100 -0.004 0.000 1.047 16 G HN 0.718 nan 8.290 nan 0.000 0.527 17 S N -2.172 113.525 115.700 -0.005 0.000 4.207 17 S HA 0.446 4.913 4.470 -0.004 0.000 0.177 17 S C 1.018 175.614 174.600 -0.006 0.000 0.981 17 S CA 0.863 59.058 58.200 -0.009 0.000 1.097 17 S CB 0.252 63.444 63.200 -0.012 0.000 1.525 17 S HN 2.099 nan 8.310 nan 0.000 0.686 18 G N 1.732 110.530 108.800 -0.003 0.000 2.341 18 G HA2 -0.114 3.844 3.960 -0.004 0.000 0.278 18 G HA3 -0.114 3.844 3.960 -0.004 0.000 0.278 18 G C 0.404 175.308 174.900 0.007 0.000 1.111 18 G CA 0.036 45.138 45.100 0.004 0.000 0.982 18 G HN 1.314 nan 8.290 nan 0.000 0.502 19 V N -2.817 117.097 119.914 0.000 0.000 4.349 19 V HA -0.217 3.900 4.120 -0.004 0.000 0.247 19 V C -0.336 175.726 176.094 -0.052 0.000 0.442 19 V CA 1.058 63.356 62.300 -0.002 0.000 0.865 19 V CB -2.177 29.667 31.823 0.035 0.000 0.887 19 V HN 0.909 nan 8.190 nan 0.000 1.302 20 P HA 0.552 nan 4.420 nan 0.000 0.272 20 P C 0.476 177.612 177.300 -0.274 0.000 1.230 20 P CA 1.377 64.377 63.100 -0.166 0.000 0.788 20 P CB 1.640 33.290 31.700 -0.083 0.000 0.949 21 G N -1.408 107.100 108.800 -0.487 0.000 2.488 21 G HA2 0.638 4.595 3.960 -0.004 0.000 0.301 21 G HA3 0.638 4.595 3.960 -0.004 0.000 0.301 21 G C -1.807 172.812 174.900 -0.468 0.000 1.339 21 G CA -0.389 44.431 45.100 -0.466 0.000 0.803 21 G HN 0.603 nan 8.290 nan 0.000 0.482 22 K N -1.387 118.847 120.400 -0.277 0.000 2.426 22 K HA 0.927 5.244 4.320 -0.004 0.000 0.251 22 K C -1.359 175.221 176.600 -0.032 0.000 0.941 22 K CA -0.605 55.511 56.287 -0.284 0.000 0.808 22 K CB 2.254 34.551 32.500 -0.337 0.000 1.265 22 K HN 1.829 nan 8.250 nan 0.000 0.432 23 V N 1.676 121.600 119.914 0.016 0.000 2.567 23 V HA 0.586 4.704 4.120 -0.004 0.000 0.298 23 V C -0.503 175.591 176.094 -0.001 0.000 1.047 23 V CA -0.193 62.143 62.300 0.060 0.000 0.880 23 V CB 1.784 33.689 31.823 0.136 0.000 1.009 23 V HN 1.078 nan 8.190 nan 0.000 0.429 24 T N 8.144 122.692 114.554 -0.009 0.000 2.743 24 T HA 0.722 5.070 4.350 -0.004 0.000 0.293 24 T C -0.772 173.930 174.700 0.003 0.000 0.945 24 T CA -0.091 62.005 62.100 -0.007 0.000 1.030 24 T CB 0.080 68.944 68.868 -0.007 0.000 0.912 24 T HN 0.534 nan 8.240 nan 0.000 0.483 25 L N 3.456 124.682 121.223 0.004 0.000 2.381 25 L HA 0.731 5.068 4.340 -0.004 0.000 0.268 25 L C 0.487 177.359 176.870 0.004 0.000 0.997 25 L CA -1.228 53.614 54.840 0.004 0.000 0.818 25 L CB 1.659 43.720 42.059 0.004 0.000 1.310 25 L HN 0.668 nan 8.230 nan 0.000 0.416 26 Q N 2.155 121.957 119.800 0.003 0.000 2.259 26 Q HA 0.451 4.788 4.340 -0.004 0.000 0.246 26 Q C -0.522 175.477 176.000 -0.001 0.000 0.920 26 Q CA -0.833 54.971 55.803 0.002 0.000 0.895 26 Q CB 0.662 29.401 28.738 0.001 0.000 1.220 26 Q HN 0.454 nan 8.270 nan 0.000 0.439 27 K N 2.372 122.770 120.400 -0.003 0.000 2.270 27 K HA 0.209 4.526 4.320 -0.004 0.000 0.276 27 K C -0.383 176.211 176.600 -0.009 0.000 1.023 27 K CA -0.381 55.902 56.287 -0.008 0.000 0.955 27 K CB 0.789 33.283 32.500 -0.010 0.000 0.975 27 K HN 1.014 nan 8.250 nan 0.000 0.471 28 D N 0.858 121.249 120.400 -0.014 0.000 2.398 28 D HA 0.068 4.705 4.640 -0.004 0.000 0.264 28 D C 1.010 177.300 176.300 -0.016 0.000 1.263 28 D CA -0.229 53.763 54.000 -0.013 0.000 1.037 28 D CB 0.127 40.918 40.800 -0.015 0.000 1.101 28 D HN 0.350 nan 8.370 nan 0.000 0.551 29 A N -0.990 121.821 122.820 -0.015 0.000 2.024 29 A HA -0.225 4.092 4.320 -0.004 0.000 0.220 29 A C 2.039 179.610 177.584 -0.021 0.000 1.164 29 A CA 1.555 53.582 52.037 -0.016 0.000 0.643 29 A CB -0.780 18.212 19.000 -0.014 0.000 0.806 29 A HN 0.615 nan 8.150 nan 0.000 0.451 30 Q N -1.639 118.144 119.800 -0.029 0.000 2.360 30 Q HA 0.022 4.359 4.340 -0.004 0.000 0.202 30 Q C -0.153 175.823 176.000 -0.040 0.000 0.915 30 Q CA 0.169 55.949 55.803 -0.037 0.000 0.943 30 Q CB 0.146 28.854 28.738 -0.050 0.000 1.064 30 Q HN 0.707 nan 8.270 nan 0.000 0.511 31 N N 0.279 118.959 118.700 -0.033 0.000 2.780 31 N HA -0.168 4.569 4.740 -0.004 0.000 0.247 31 N C -1.645 173.842 175.510 -0.039 0.000 1.076 31 N CA 0.582 53.614 53.050 -0.030 0.000 0.688 31 N CB -1.354 37.117 38.487 -0.027 0.000 0.957 31 N HN 0.287 nan 8.380 nan 0.000 0.551 32 L N -2.628 118.570 121.223 -0.043 0.000 2.424 32 L HA 0.686 5.024 4.340 -0.004 0.000 0.258 32 L C 1.314 178.163 176.870 -0.034 0.000 0.995 32 L CA -1.044 53.765 54.840 -0.053 0.000 0.821 32 L CB 1.024 43.025 42.059 -0.096 0.000 1.383 32 L HN 0.010 nan 8.230 nan 0.000 0.410 33 I N -1.553 119.004 120.570 -0.023 0.000 2.867 33 I HA 0.552 4.720 4.170 -0.004 0.000 0.265 33 I C 1.127 177.256 176.117 0.019 0.000 1.162 33 I CA 0.477 61.776 61.300 -0.001 0.000 1.471 33 I CB 0.149 38.154 38.000 0.007 0.000 1.123 33 I HN 1.071 nan 8.210 nan 0.000 0.440 34 G N 3.091 111.901 108.800 0.017 0.000 2.226 34 G HA2 -0.122 3.836 3.960 -0.004 0.000 0.176 34 G HA3 -0.122 3.836 3.960 -0.004 0.000 0.176 34 G C -0.166 174.900 174.900 0.276 0.000 1.042 34 G CA 0.111 45.271 45.100 0.099 0.000 0.732 34 G HN 0.729 nan 8.290 nan 0.000 0.494 35 I N -3.137 117.550 120.570 0.196 0.000 2.934 35 I HA 0.910 5.078 4.170 -0.004 0.000 0.306 35 I C -0.275 175.976 176.117 0.224 0.000 1.110 35 I CA -1.363 60.075 61.300 0.231 0.000 1.019 35 I CB 2.408 40.467 38.000 0.098 0.000 1.227 35 I HN -0.023 nan 8.210 nan 0.000 0.434 36 S N 4.620 120.448 115.700 0.213 0.000 2.520 36 S HA 0.599 5.066 4.470 -0.004 0.000 0.324 36 S C -0.362 174.220 174.600 -0.029 0.000 1.069 36 S CA -0.558 57.718 58.200 0.127 0.000 1.121 36 S CB 0.195 63.483 63.200 0.146 0.000 0.971 36 S HN 0.432 nan 8.310 nan 0.000 0.463 37 I N 3.781 124.314 120.570 -0.062 0.000 2.395 37 I HA 0.481 4.648 4.170 -0.004 0.000 0.289 37 I C 0.968 176.931 176.117 -0.257 0.000 1.023 37 I CA -0.248 60.970 61.300 -0.137 0.000 1.350 37 I CB 1.213 39.168 38.000 -0.075 0.000 1.409 37 I HN 0.607 nan 8.210 nan 0.000 0.507 38 G N 2.938 111.427 108.800 -0.518 0.000 2.658 38 G HA2 0.725 4.682 3.960 -0.004 0.000 0.292 38 G HA3 0.725 4.682 3.960 -0.004 0.000 0.292 38 G C -0.270 174.204 174.900 -0.709 0.000 1.320 38 G CA -0.195 44.499 45.100 -0.676 0.000 0.933 38 G HN 0.999 nan 8.290 nan 0.000 0.476 39 G N -0.756 107.857 108.800 -0.312 0.000 2.484 39 G HA2 0.369 4.326 3.960 -0.004 0.000 0.225 39 G HA3 0.369 4.326 3.960 -0.004 0.000 0.225 39 G C 1.396 176.298 174.900 0.003 0.000 1.250 39 G CA 1.258 46.377 45.100 0.031 0.000 0.926 39 G HN 2.640 nan 8.290 nan 0.000 0.581 40 G N -1.064 107.769 108.800 0.055 0.000 2.322 40 G HA2 0.067 4.025 3.960 -0.004 0.000 0.264 40 G HA3 0.067 4.025 3.960 -0.004 0.000 0.264 40 G C 1.600 176.513 174.900 0.021 0.000 0.992 40 G CA 2.223 47.342 45.100 0.032 0.000 0.624 40 G HN 2.520 nan 8.290 nan 0.000 0.543 41 A N -0.700 122.130 122.820 0.017 0.000 3.155 41 A HA 0.554 4.872 4.320 -0.004 0.000 0.170 41 A C 2.126 179.694 177.584 -0.026 0.000 2.084 41 A CA 2.303 54.331 52.037 -0.015 0.000 1.019 41 A CB -0.711 18.269 19.000 -0.033 0.000 1.912 41 A HN 1.452 nan 8.150 nan 0.000 0.816 42 Q N -1.780 117.960 119.800 -0.101 0.000 1.942 42 Q HA -0.138 4.200 4.340 -0.004 0.000 0.203 42 Q C 1.331 177.258 176.000 -0.122 0.000 0.987 42 Q CA 2.101 57.764 55.803 -0.234 0.000 0.844 42 Q CB -1.139 27.283 28.738 -0.526 0.000 0.911 42 Q HN 0.812 nan 8.270 nan 0.000 0.423 43 Y N -0.761 119.562 120.300 0.038 0.000 2.625 43 Y HA 0.578 5.124 4.550 -0.006 0.000 0.285 43 Y C 0.410 176.336 175.900 0.043 0.000 1.168 43 Y CA -1.926 56.195 58.100 0.035 0.000 1.250 43 Y CB 0.251 38.729 38.460 0.030 0.000 1.130 43 Y HN 0.472 nan 8.280 nan 0.000 0.526 44 C N 1.367 120.771 119.300 0.173 0.000 3.430 44 C HA 0.321 4.779 4.460 -0.004 0.000 0.268 44 C C -1.555 173.506 174.990 0.120 0.000 1.101 44 C CA -1.643 57.463 59.018 0.148 0.000 1.286 44 C CB -0.307 27.540 27.740 0.178 0.000 1.795 44 C HN 0.174 nan 8.230 nan 0.000 0.569 45 P HA -0.085 nan 4.420 nan 0.000 0.217 45 P C 1.027 178.378 177.300 0.086 0.000 1.158 45 P CA 1.668 64.813 63.100 0.075 0.000 0.887 45 P CB -0.012 31.726 31.700 0.063 0.000 0.792 46 G N -0.631 108.231 108.800 0.104 0.000 2.559 46 G HA2 0.243 4.201 3.960 -0.004 0.000 0.235 46 G HA3 0.243 4.201 3.960 -0.004 0.000 0.235 46 G C -0.577 174.430 174.900 0.179 0.000 1.266 46 G CA -0.182 44.994 45.100 0.126 0.000 0.847 46 G HN 0.084 nan 8.290 nan 0.000 0.583 47 L N 0.994 122.315 121.223 0.164 0.000 2.331 47 L HA 0.629 4.966 4.340 -0.004 0.000 0.275 47 L C -0.430 176.578 176.870 0.230 0.000 1.022 47 L CA -1.038 53.884 54.840 0.137 0.000 0.812 47 L CB 1.872 43.962 42.059 0.052 0.000 1.257 47 L HN 0.743 nan 8.230 nan 0.000 0.435 48 Y N 0.133 120.470 120.300 0.061 0.000 2.571 48 Y HA 0.625 5.170 4.550 -0.007 0.000 0.341 48 Y C -0.692 175.251 175.900 0.072 0.000 1.076 48 Y CA -1.430 56.721 58.100 0.085 0.000 1.029 48 Y CB 0.757 39.291 38.460 0.122 0.000 1.308 48 Y HN 0.293 nan 8.280 nan 0.000 0.461 49 I N 3.465 124.145 120.570 0.184 0.000 2.581 49 I HA -0.012 4.155 4.170 -0.004 0.000 0.285 49 I C 0.578 176.814 176.117 0.198 0.000 1.129 49 I CA 0.107 61.472 61.300 0.108 0.000 1.397 49 I CB 0.816 38.881 38.000 0.108 0.000 1.399 49 I HN 0.742 nan 8.210 nan 0.000 0.537 50 V N 5.152 125.043 119.914 -0.037 0.000 2.599 50 V HA -0.042 4.075 4.120 -0.004 0.000 0.245 50 V C 0.596 176.699 176.094 0.016 0.000 1.046 50 V CA 1.097 63.308 62.300 -0.148 0.000 1.065 50 V CB -0.284 31.303 31.823 -0.393 0.000 0.703 50 V HN 0.853 nan 8.190 nan 0.000 0.464 51 Q N -0.537 119.250 119.800 -0.021 0.000 2.352 51 Q HA 0.472 4.809 4.340 -0.004 0.000 0.270 51 Q C -2.122 173.778 176.000 -0.167 0.000 1.006 51 Q CA -0.311 55.407 55.803 -0.141 0.000 0.880 51 Q CB 2.680 31.208 28.738 -0.351 0.000 1.392 51 Q HN 0.112 nan 8.270 nan 0.000 0.401 52 V N 3.853 123.654 119.914 -0.187 0.000 2.435 52 V HA 0.526 4.643 4.120 -0.004 0.000 0.290 52 V C -0.694 175.273 176.094 -0.211 0.000 1.030 52 V CA -0.476 61.775 62.300 -0.082 0.000 0.881 52 V CB 1.119 32.933 31.823 -0.015 0.000 0.983 52 V HN 0.623 nan 8.190 nan 0.000 0.445 53 F N 2.746 122.695 119.950 -0.002 0.000 2.410 53 F HA 0.305 4.829 4.527 -0.006 0.000 0.349 53 F C 1.247 177.045 175.800 -0.003 0.000 1.117 53 F CA -0.718 57.281 58.000 -0.002 0.000 1.104 53 F CB 1.140 40.136 39.000 -0.006 0.000 1.122 53 F HN 0.703 nan 8.300 nan 0.000 0.483 54 D N -0.271 120.198 120.400 0.116 0.000 2.264 54 D HA -0.162 4.476 4.640 -0.004 0.000 0.208 54 D C 0.727 177.066 176.300 0.065 0.000 0.966 54 D CA 0.906 54.944 54.000 0.063 0.000 0.864 54 D CB -0.307 40.510 40.800 0.028 0.000 0.933 54 D HN 0.273 nan 8.370 nan 0.000 0.499 55 N N 0.203 118.953 118.700 0.084 0.000 2.362 55 N HA 0.038 4.775 4.740 -0.004 0.000 0.211 55 N C -0.132 175.406 175.510 0.046 0.000 1.170 55 N CA 0.365 53.448 53.050 0.055 0.000 0.828 55 N CB 0.363 38.879 38.487 0.048 0.000 1.034 55 N HN 0.449 nan 8.380 nan 0.000 0.475 56 T N -3.915 110.674 114.554 0.058 0.000 2.916 56 T HA 0.408 4.756 4.350 -0.004 0.000 0.292 56 T C -2.144 172.577 174.700 0.034 0.000 1.055 56 T CA -1.912 60.216 62.100 0.046 0.000 1.009 56 T CB 2.771 71.682 68.868 0.072 0.000 1.118 56 T HN -0.333 nan 8.240 nan 0.000 0.497 57 P HA -0.166 nan 4.420 nan 0.000 0.217 57 P C 1.703 179.011 177.300 0.013 0.000 1.158 57 P CA 2.134 65.242 63.100 0.013 0.000 0.887 57 P CB -0.325 31.379 31.700 0.007 0.000 0.792 58 A N -0.439 122.392 122.820 0.019 0.000 1.933 58 A HA -0.134 4.183 4.320 -0.004 0.000 0.218 58 A C 2.337 179.924 177.584 0.006 0.000 1.175 58 A CA 2.285 54.327 52.037 0.009 0.000 0.628 58 A CB -1.548 17.464 19.000 0.020 0.000 0.814 58 A HN 0.226 nan 8.150 nan 0.000 0.444 59 A N -0.586 122.248 122.820 0.024 0.000 1.897 59 A HA 0.058 4.375 4.320 -0.004 0.000 0.215 59 A C 2.168 179.758 177.584 0.009 0.000 1.181 59 A CA 1.323 53.371 52.037 0.018 0.000 0.620 59 A CB -0.542 18.479 19.000 0.035 0.000 0.821 59 A HN 0.444 nan 8.150 nan 0.000 0.443 60 L N -0.439 120.791 121.223 0.012 0.000 2.046 60 L HA -0.217 4.120 4.340 -0.004 0.000 0.208 60 L C 2.419 179.290 176.870 0.003 0.000 1.077 60 L CA 1.901 56.745 54.840 0.008 0.000 0.747 60 L CB -0.404 41.660 42.059 0.009 0.000 0.896 60 L HN 0.529 nan 8.230 nan 0.000 0.432 61 D N -0.127 120.273 120.400 0.001 0.000 2.097 61 D HA -0.143 4.494 4.640 -0.004 0.000 0.195 61 D C 1.569 177.864 176.300 -0.009 0.000 0.989 61 D CA 1.506 55.505 54.000 -0.003 0.000 0.827 61 D CB -0.108 40.688 40.800 -0.006 0.000 0.966 61 D HN 0.304 nan 8.370 nan 0.000 0.456 62 G N -1.224 107.566 108.800 -0.017 0.000 2.179 62 G HA2 -0.318 3.640 3.960 -0.004 0.000 0.257 62 G HA3 -0.318 3.640 3.960 -0.004 0.000 0.257 62 G C 1.056 175.934 174.900 -0.036 0.000 1.010 62 G CA 1.118 46.204 45.100 -0.024 0.000 0.736 62 G HN 0.423 nan 8.290 nan 0.000 0.513 63 T N -0.940 113.582 114.554 -0.054 0.000 2.894 63 T HA 0.253 4.600 4.350 -0.004 0.000 0.258 63 T C 1.613 176.211 174.700 -0.169 0.000 1.043 63 T CA 1.215 63.273 62.100 -0.070 0.000 1.141 63 T CB 0.003 68.847 68.868 -0.040 0.000 0.873 63 T HN 1.299 nan 8.240 nan 0.000 0.449 64 V N -0.490 119.291 119.914 -0.222 0.000 2.973 64 V HA 0.938 5.055 4.120 -0.004 0.000 0.314 64 V C -0.285 175.729 176.094 -0.134 0.000 1.066 64 V CA -1.371 60.757 62.300 -0.287 0.000 1.021 64 V CB 1.102 32.729 31.823 -0.327 0.000 1.076 64 V HN 0.391 nan 8.190 nan 0.000 0.462 65 A N 1.357 124.117 122.820 -0.100 0.000 2.593 65 A HA 0.943 5.260 4.320 -0.004 0.000 0.290 65 A C -0.123 177.476 177.584 0.025 0.000 1.126 65 A CA -0.566 51.451 52.037 -0.034 0.000 0.695 65 A CB 1.109 20.089 19.000 -0.033 0.000 1.290 65 A HN 2.276 nan 8.150 nan 0.000 0.414 66 A N -0.561 122.297 122.820 0.063 0.000 2.492 66 A HA 0.544 4.861 4.320 -0.004 0.000 0.254 66 A C 1.377 179.046 177.584 0.141 0.000 1.091 66 A CA 1.114 53.271 52.037 0.201 0.000 0.768 66 A CB -0.618 18.536 19.000 0.257 0.000 1.028 66 A HN 2.795 nan 8.150 nan 0.000 0.498 67 G N 2.093 111.070 108.800 0.295 0.000 2.491 67 G HA2 -0.173 3.785 3.960 -0.004 0.000 0.203 67 G HA3 -0.173 3.785 3.960 -0.004 0.000 0.203 67 G C 0.017 175.016 174.900 0.164 0.000 1.052 67 G CA 0.056 45.243 45.100 0.145 0.000 0.675 67 G HN 0.757 nan 8.290 nan 0.000 0.504 68 D N 1.735 122.221 120.400 0.143 0.000 2.478 68 D HA 0.292 4.930 4.640 -0.004 0.000 0.234 68 D C 0.451 176.882 176.300 0.219 0.000 1.154 68 D CA 0.638 54.729 54.000 0.152 0.000 0.874 68 D CB 0.874 41.724 40.800 0.084 0.000 1.198 68 D HN 0.588 nan 8.370 nan 0.000 0.455 69 E N 1.298 121.629 120.200 0.218 0.000 2.174 69 E HA 0.284 4.631 4.350 -0.004 0.000 0.282 69 E C -0.600 176.136 176.600 0.226 0.000 0.992 69 E CA -0.693 55.842 56.400 0.224 0.000 0.803 69 E CB 0.706 30.509 29.700 0.172 0.000 1.090 69 E HN 0.273 nan 8.360 nan 0.000 0.396 70 I N 4.166 124.853 120.570 0.196 0.000 2.352 70 I HA 0.067 4.234 4.170 -0.004 0.000 0.290 70 I C 1.356 177.563 176.117 0.150 0.000 1.036 70 I CA 0.135 61.543 61.300 0.180 0.000 1.336 70 I CB 1.432 39.509 38.000 0.129 0.000 1.407 70 I HN 0.649 nan 8.210 nan 0.000 0.497 71 T N 0.851 115.500 114.554 0.159 0.000 2.955 71 T HA 0.442 4.790 4.350 -0.004 0.000 0.251 71 T C 0.587 175.335 174.700 0.079 0.000 1.002 71 T CA 0.083 62.247 62.100 0.107 0.000 0.970 71 T CB 0.524 69.445 68.868 0.088 0.000 1.091 71 T HN 0.690 nan 8.240 nan 0.000 0.495 72 G N 0.183 109.065 108.800 0.138 0.000 2.646 72 G HA2 0.551 4.509 3.960 -0.004 0.000 0.291 72 G HA3 0.551 4.509 3.960 -0.004 0.000 0.291 72 G C -2.220 172.826 174.900 0.242 0.000 1.445 72 G CA -0.420 44.737 45.100 0.096 0.000 0.814 72 G HN 0.465 nan 8.290 nan 0.000 0.495 73 V N 0.692 120.716 119.914 0.183 0.000 2.577 73 V HA 0.584 4.701 4.120 -0.004 0.000 0.303 73 V C -0.342 175.860 176.094 0.180 0.000 1.042 73 V CA -0.666 61.753 62.300 0.199 0.000 0.872 73 V CB 1.286 33.172 31.823 0.105 0.000 0.998 73 V HN 0.959 nan 8.190 nan 0.000 0.423 74 N N 4.897 123.730 118.700 0.221 0.000 2.688 74 N HA -0.171 4.566 4.740 -0.004 0.000 0.258 74 N C 0.998 176.604 175.510 0.160 0.000 1.016 74 N CA 1.805 54.959 53.050 0.173 0.000 0.747 74 N CB -1.164 37.376 38.487 0.087 0.000 0.895 74 N HN 1.803 nan 8.380 nan 0.000 0.543 75 G N -1.174 107.782 108.800 0.260 0.000 2.166 75 G HA2 -0.388 3.570 3.960 -0.004 0.000 0.260 75 G HA3 -0.388 3.570 3.960 -0.004 0.000 0.260 75 G C 0.094 174.924 174.900 -0.117 0.000 0.986 75 G CA 0.883 45.974 45.100 -0.015 0.000 0.683 75 G HN 0.825 nan 8.290 nan 0.000 0.527 76 R N 0.237 120.686 120.500 -0.085 0.000 2.439 76 R HA 0.651 4.988 4.340 -0.004 0.000 0.310 76 R C 0.214 176.473 176.300 -0.068 0.000 0.955 76 R CA 0.201 56.264 56.100 -0.063 0.000 0.853 76 R CB 1.184 31.477 30.300 -0.012 0.000 1.171 76 R HN 0.293 nan 8.270 nan 0.000 0.449 77 S N 3.830 119.483 115.700 -0.078 0.000 2.572 77 S HA 0.175 4.643 4.470 -0.004 0.000 0.279 77 S C 1.154 175.746 174.600 -0.012 0.000 1.341 77 S CA -0.464 57.705 58.200 -0.051 0.000 1.043 77 S CB 0.230 63.401 63.200 -0.048 0.000 0.887 77 S HN 0.691 nan 8.310 nan 0.000 0.516 78 I N 0.343 120.918 120.570 0.007 0.000 4.154 78 I HA 0.412 4.580 4.170 -0.004 0.000 0.334 78 I C -0.199 175.930 176.117 0.021 0.000 1.371 78 I CA -0.693 60.619 61.300 0.019 0.000 1.110 78 I CB 0.055 38.075 38.000 0.034 0.000 1.085 78 I HN 0.247 nan 8.210 nan 0.000 0.398 79 K N 3.151 123.562 120.400 0.018 0.000 2.466 79 K HA 0.177 4.495 4.320 -0.004 0.000 0.278 79 K C 1.127 177.737 176.600 0.017 0.000 1.048 79 K CA 1.163 57.463 56.287 0.021 0.000 1.088 79 K CB 0.332 32.842 32.500 0.017 0.000 0.884 79 K HN 0.619 nan 8.250 nan 0.000 0.478 80 G N 0.491 109.303 108.800 0.021 0.000 2.284 80 G HA2 -0.297 3.661 3.960 -0.004 0.000 0.216 80 G HA3 -0.297 3.661 3.960 -0.004 0.000 0.216 80 G C 0.350 175.258 174.900 0.014 0.000 1.009 80 G CA 0.278 45.388 45.100 0.016 0.000 0.625 80 G HN 0.810 nan 8.290 nan 0.000 0.501 81 K N 1.465 121.873 120.400 0.014 0.000 2.218 81 K HA 0.744 5.062 4.320 -0.004 0.000 0.276 81 K C 0.976 177.581 176.600 0.009 0.000 1.022 81 K CA 0.755 57.047 56.287 0.010 0.000 0.946 81 K CB 0.122 32.628 32.500 0.010 0.000 1.000 81 K HN 1.601 nan 8.250 nan 0.000 0.468 82 T N -1.397 113.159 114.554 0.003 0.000 2.726 82 T HA 0.119 4.466 4.350 -0.004 0.000 0.294 82 T C 1.308 176.002 174.700 -0.009 0.000 1.013 82 T CA 0.190 62.288 62.100 -0.003 0.000 0.996 82 T CB 0.660 69.523 68.868 -0.008 0.000 1.016 82 T HN 0.641 nan 8.240 nan 0.000 0.529 83 K N -0.174 120.214 120.400 -0.020 0.000 2.103 83 K HA -0.098 4.220 4.320 -0.004 0.000 0.207 83 K C 2.144 178.727 176.600 -0.028 0.000 1.048 83 K CA 1.695 57.962 56.287 -0.032 0.000 0.930 83 K CB -0.578 31.890 32.500 -0.053 0.000 0.716 83 K HN 0.612 nan 8.250 nan 0.000 0.444 84 V N -2.052 117.848 119.914 -0.023 0.000 2.407 84 V HA -0.106 4.011 4.120 -0.004 0.000 0.245 84 V C 1.618 177.704 176.094 -0.014 0.000 1.041 84 V CA 1.335 63.623 62.300 -0.021 0.000 1.040 84 V CB -0.530 31.281 31.823 -0.020 0.000 0.671 84 V HN 0.209 nan 8.190 nan 0.000 0.455 85 E N 0.863 121.058 120.200 -0.009 0.000 2.085 85 E HA -0.144 4.204 4.350 -0.004 0.000 0.194 85 E C 2.257 178.856 176.600 -0.001 0.000 0.994 85 E CA 1.902 58.299 56.400 -0.004 0.000 0.801 85 E CB -0.353 29.346 29.700 -0.002 0.000 0.743 85 E HN 0.557 nan 8.360 nan 0.000 0.453 86 V N 0.981 120.894 119.914 -0.000 0.000 2.427 86 V HA -0.236 3.882 4.120 -0.004 0.000 0.248 86 V C 2.206 178.301 176.094 0.003 0.000 1.051 86 V CA 1.660 63.964 62.300 0.006 0.000 1.048 86 V CB -0.647 31.182 31.823 0.009 0.000 0.666 86 V HN 0.335 nan 8.190 nan 0.000 0.456 87 A N 0.054 122.870 122.820 -0.007 0.000 1.877 87 A HA -0.209 4.108 4.320 -0.004 0.000 0.216 87 A C 2.478 180.056 177.584 -0.010 0.000 1.186 87 A CA 2.209 54.239 52.037 -0.012 0.000 0.620 87 A CB -0.573 18.415 19.000 -0.022 0.000 0.822 87 A HN 0.396 nan 8.150 nan 0.000 0.443 88 K N -1.131 119.263 120.400 -0.009 0.000 2.020 88 K HA -0.179 4.138 4.320 -0.004 0.000 0.212 88 K C 2.207 178.805 176.600 -0.002 0.000 1.050 88 K CA 1.848 58.130 56.287 -0.007 0.000 0.929 88 K CB -0.822 31.674 32.500 -0.007 0.000 0.714 88 K HN 0.661 nan 8.250 nan 0.000 0.443 89 M N -0.488 119.113 119.600 0.003 0.000 2.089 89 M HA -0.204 4.274 4.480 -0.004 0.000 0.257 89 M C 2.060 178.366 176.300 0.011 0.000 1.071 89 M CA 2.071 57.376 55.300 0.009 0.000 1.096 89 M CB -0.407 32.202 32.600 0.014 0.000 1.330 89 M HN 0.228 nan 8.290 nan 0.000 0.403 90 I N -1.248 119.328 120.570 0.010 0.000 2.406 90 I HA -0.256 3.911 4.170 -0.004 0.000 0.249 90 I C 2.422 178.540 176.117 0.001 0.000 1.122 90 I CA 0.961 62.267 61.300 0.011 0.000 1.431 90 I CB -0.464 37.544 38.000 0.012 0.000 1.087 90 I HN 0.401 nan 8.210 nan 0.000 0.424 91 Q N 1.217 121.014 119.800 -0.005 0.000 2.181 91 Q HA -0.240 4.097 4.340 -0.004 0.000 0.205 91 Q C 1.849 177.844 176.000 -0.008 0.000 0.980 91 Q CA 1.648 57.444 55.803 -0.011 0.000 0.862 91 Q CB 0.116 28.844 28.738 -0.016 0.000 0.905 91 Q HN 0.521 nan 8.270 nan 0.000 0.429 92 E N -0.724 119.474 120.200 -0.003 0.000 2.299 92 E HA 0.008 4.356 4.350 -0.004 0.000 0.193 92 E C -0.244 176.357 176.600 0.002 0.000 0.998 92 E CA -0.044 56.355 56.400 -0.001 0.000 0.851 92 E CB 0.576 30.276 29.700 0.000 0.000 0.795 92 E HN 0.071 nan 8.360 nan 0.000 0.492 93 V N 2.566 122.483 119.914 0.005 0.000 2.450 93 V HA 0.083 4.200 4.120 -0.004 0.000 0.281 93 V C 0.457 176.553 176.094 0.004 0.000 1.019 93 V CA 0.336 62.640 62.300 0.008 0.000 1.062 93 V CB 0.124 31.955 31.823 0.014 0.000 0.979 93 V HN 0.145 nan 8.190 nan 0.000 0.477 94 K N 3.888 124.291 120.400 0.004 0.000 2.276 94 K HA 0.657 4.975 4.320 -0.004 0.000 0.285 94 K C 0.950 177.552 176.600 0.003 0.000 1.062 94 K CA 0.341 56.629 56.287 0.001 0.000 0.918 94 K CB 0.635 33.136 32.500 0.001 0.000 1.055 94 K HN 1.697 nan 8.250 nan 0.000 0.477 95 G N 1.368 110.169 108.800 0.001 0.000 2.662 95 G HA2 -0.189 3.768 3.960 -0.004 0.000 0.236 95 G HA3 -0.189 3.768 3.960 -0.004 0.000 0.236 95 G C -0.204 174.698 174.900 0.003 0.000 1.212 95 G CA 0.140 45.241 45.100 0.002 0.000 0.968 95 G HN 1.408 nan 8.290 nan 0.000 0.576 96 E N -0.411 119.793 120.200 0.006 0.000 2.231 96 E HA 0.660 5.008 4.350 -0.004 0.000 0.277 96 E C -0.559 176.048 176.600 0.011 0.000 0.999 96 E CA -0.848 55.556 56.400 0.007 0.000 0.827 96 E CB 2.764 32.468 29.700 0.006 0.000 1.101 96 E HN 0.986 nan 8.360 nan 0.000 0.393 97 V N 2.222 122.142 119.914 0.011 0.000 2.555 97 V HA 0.403 4.521 4.120 -0.004 0.000 0.302 97 V C -0.709 175.394 176.094 0.014 0.000 1.038 97 V CA -0.376 61.935 62.300 0.018 0.000 0.887 97 V CB 2.031 33.865 31.823 0.020 0.000 0.991 97 V HN 0.892 nan 8.190 nan 0.000 0.434 98 T N 7.689 122.252 114.554 0.016 0.000 2.767 98 T HA 0.553 4.901 4.350 -0.004 0.000 0.284 98 T C -0.591 174.093 174.700 -0.028 0.000 0.973 98 T CA -0.619 61.466 62.100 -0.025 0.000 0.996 98 T CB 0.233 69.067 68.868 -0.057 0.000 0.927 98 T HN 0.494 nan 8.240 nan 0.000 0.456 99 I N 5.342 125.890 120.570 -0.036 0.000 2.354 99 I HA 0.318 4.485 4.170 -0.004 0.000 0.292 99 I C -0.053 176.073 176.117 0.015 0.000 0.989 99 I CA -0.743 60.586 61.300 0.049 0.000 1.188 99 I CB 1.064 39.119 38.000 0.093 0.000 1.342 99 I HN 0.760 nan 8.210 nan 0.000 0.457 100 H N 6.454 125.612 119.070 0.147 0.000 2.517 100 H HA 0.542 5.099 4.556 0.001 0.000 0.317 100 H C -0.657 174.766 175.328 0.157 0.000 1.080 100 H CA -0.149 55.951 56.048 0.086 0.000 1.301 100 H CB 1.121 30.895 29.762 0.019 0.000 1.425 100 H HN 0.522 nan 8.280 nan 0.000 0.471 101 Y N -0.419 119.955 120.300 0.123 0.000 2.644 101 Y HA 0.499 5.051 4.550 0.003 0.000 0.338 101 Y C -1.304 174.642 175.900 0.078 0.000 1.119 101 Y CA -1.460 56.694 58.100 0.091 0.000 1.060 101 Y CB 1.353 39.852 38.460 0.065 0.000 1.294 101 Y HN 0.467 nan 8.280 nan 0.000 0.472 102 N N 0.322 119.167 118.700 0.241 0.000 2.479 102 N HA 0.473 5.211 4.740 -0.004 0.000 0.261 102 N C -1.179 174.499 175.510 0.280 0.000 0.979 102 N CA -0.915 52.232 53.050 0.162 0.000 0.930 102 N CB 1.568 40.113 38.487 0.098 0.000 1.172 102 N HN 0.851 nan 8.380 nan 0.000 0.499 103 K N 2.509 123.102 120.400 0.322 0.000 2.336 103 K HA 0.149 4.466 4.320 -0.004 0.000 0.290 103 K C -0.182 176.489 176.600 0.119 0.000 1.067 103 K CA -0.070 56.359 56.287 0.236 0.000 0.962 103 K CB -0.393 32.253 32.500 0.243 0.000 1.008 103 K HN 0.397 nan 8.250 nan 0.000 0.467 104 L N 2.242 123.516 121.223 0.086 0.000 2.418 104 L HA 0.332 4.669 4.340 -0.004 0.000 0.265 104 L C 2.339 179.220 176.870 0.019 0.000 1.143 104 L CA 1.053 55.919 54.840 0.044 0.000 0.809 104 L CB 1.479 43.555 42.059 0.028 0.000 1.124 104 L HN 0.853 nan 8.230 nan 0.000 0.456 105 Q N 2.838 122.643 119.800 0.008 0.000 2.230 105 Q HA 0.256 4.593 4.340 -0.004 0.000 0.202 105 Q C 1.040 177.030 176.000 -0.017 0.000 0.963 105 Q CA 0.828 56.630 55.803 -0.001 0.000 0.866 105 Q CB -0.879 27.858 28.738 -0.001 0.000 0.931 105 Q HN 0.816 nan 8.270 nan 0.000 0.452 106 A N 1.398 124.201 122.820 -0.029 0.000 2.565 106 A HA 0.461 4.779 4.320 -0.004 0.000 0.237 106 A C 0.541 178.091 177.584 -0.057 0.000 1.053 106 A CA 0.312 52.321 52.037 -0.047 0.000 0.755 106 A CB -1.140 17.820 19.000 -0.066 0.000 0.980 106 A HN 0.845 nan 8.150 nan 0.000 0.506 107 D N 3.023 123.389 120.400 -0.057 0.000 2.362 107 D HA 0.377 5.014 4.640 -0.004 0.000 0.238 107 D C -1.254 174.993 176.300 -0.088 0.000 1.212 107 D CA -0.194 53.770 54.000 -0.060 0.000 0.902 107 D CB -0.089 40.681 40.800 -0.049 0.000 1.180 107 D HN 0.473 nan 8.370 nan 0.000 0.445 108 P HA 0.124 nan 4.420 nan 0.000 0.252 108 P C 1.459 178.687 177.300 -0.119 0.000 1.218 108 P CA 1.225 64.253 63.100 -0.119 0.000 0.807 108 P CB 0.292 31.937 31.700 -0.092 0.000 1.072 109 K N 1.499 121.848 120.400 -0.085 0.000 2.002 109 K HA -0.202 4.116 4.320 -0.004 0.000 0.209 109 K C 2.174 178.727 176.600 -0.078 0.000 1.048 109 K CA 2.140 58.386 56.287 -0.068 0.000 0.930 109 K CB -1.960 30.511 32.500 -0.048 0.000 0.714 109 K HN 0.504 nan 8.250 nan 0.000 0.438 110 Q N 0.358 120.107 119.800 -0.085 0.000 2.135 110 Q HA -0.040 4.298 4.340 -0.004 0.000 0.204 110 Q C 2.162 178.085 176.000 -0.128 0.000 0.981 110 Q CA 1.563 57.316 55.803 -0.085 0.000 0.856 110 Q CB -0.449 28.242 28.738 -0.078 0.000 0.902 110 Q HN 0.485 nan 8.270 nan 0.000 0.425 111 L N 0.507 121.601 121.223 -0.215 0.000 2.217 111 L HA -0.091 4.246 4.340 -0.004 0.000 0.211 111 L C 2.895 179.552 176.870 -0.355 0.000 1.107 111 L CA 1.219 55.807 54.840 -0.420 0.000 0.783 111 L CB -1.046 40.656 42.059 -0.595 0.000 0.919 111 L HN 0.525 nan 8.230 nan 0.000 0.442 112 E N 0.566 120.659 120.200 -0.178 0.000 2.051 112 E HA -0.167 4.181 4.350 -0.004 0.000 0.192 112 E C 2.180 178.779 176.600 -0.002 0.000 0.991 112 E CA 1.917 58.275 56.400 -0.070 0.000 0.799 112 E CB -0.939 28.732 29.700 -0.049 0.000 0.748 112 E HN 0.299 nan 8.360 nan 0.000 0.449 113 V N 0.649 120.555 119.914 -0.013 0.000 2.548 113 V HA -0.128 3.990 4.120 -0.004 0.000 0.249 113 V C 2.719 178.849 176.094 0.060 0.000 1.055 113 V CA 1.523 63.835 62.300 0.020 0.000 1.065 113 V CB -0.453 31.372 31.823 0.004 0.000 0.681 113 V HN 0.476 nan 8.190 nan 0.000 0.462 114 L N -1.169 120.093 121.223 0.065 0.000 2.072 114 L HA -0.030 4.308 4.340 -0.004 0.000 0.205 114 L C 2.125 179.207 176.870 0.354 0.000 1.079 114 L CA 1.655 56.594 54.840 0.165 0.000 0.752 114 L CB -0.415 41.726 42.059 0.136 0.000 0.906 114 L HN 0.245 nan 8.230 nan 0.000 0.436 115 F N 0.170 120.132 119.950 0.021 0.000 2.795 115 F HA -0.015 4.508 4.527 -0.007 0.000 0.303 115 F C 1.772 177.583 175.800 0.018 0.000 1.186 115 F CA -0.112 57.907 58.000 0.033 0.000 1.415 115 F CB -0.659 38.360 39.000 0.031 0.000 1.106 115 F HN 0.266 nan 8.300 nan 0.000 0.558 116 N N 0.973 119.784 118.700 0.185 0.000 2.623 116 N HA 0.398 5.136 4.740 -0.004 0.000 0.263 116 N C 1.187 176.739 175.510 0.070 0.000 1.218 116 N CA 0.366 53.475 53.050 0.098 0.000 0.949 116 N CB -0.844 37.685 38.487 0.070 0.000 1.270 116 N HN 0.339 nan 8.380 nan 0.000 0.507 117 G N 0.610 109.447 108.800 0.062 0.000 2.566 117 G HA2 -0.222 3.735 3.960 -0.004 0.000 0.308 117 G HA3 -0.222 3.735 3.960 -0.004 0.000 0.308 117 G C -1.962 172.965 174.900 0.045 0.000 1.317 117 G CA 0.267 45.388 45.100 0.035 0.000 0.930 117 G HN 0.680 nan 8.290 nan 0.000 0.547 118 P HA 0.506 nan 4.420 nan 0.000 0.281 118 P C 0.665 177.974 177.300 0.015 0.000 1.281 118 P CA 1.036 64.147 63.100 0.018 0.000 0.811 118 P CB 0.836 32.546 31.700 0.016 0.000 1.154 119 G N 0.107 108.908 108.800 0.002 0.000 2.143 119 G HA2 -0.200 3.758 3.960 -0.004 0.000 0.248 119 G HA3 -0.200 3.758 3.960 -0.004 0.000 0.248 119 G C 0.148 175.041 174.900 -0.012 0.000 0.991 119 G CA 0.220 45.318 45.100 -0.005 0.000 0.689 119 G HN 0.698 nan 8.290 nan 0.000 0.522 120 I N -1.254 119.302 120.570 -0.024 0.000 2.337 120 I HA 0.615 4.782 4.170 -0.004 0.000 0.291 120 I C 0.319 176.392 176.117 -0.074 0.000 1.046 120 I CA -0.790 60.479 61.300 -0.052 0.000 1.324 120 I CB 1.208 39.148 38.000 -0.102 0.000 1.409 120 I HN 0.146 nan 8.210 nan 0.000 0.494 121 E N 5.645 125.799 120.200 -0.076 0.000 2.227 121 E HA 0.440 4.788 4.350 -0.004 0.000 0.282 121 E C -0.633 175.892 176.600 -0.124 0.000 1.015 121 E CA -0.392 55.960 56.400 -0.081 0.000 0.823 121 E CB 1.131 30.791 29.700 -0.066 0.000 1.081 121 E HN 0.865 nan 8.360 nan 0.000 0.396 122 S N 2.662 118.299 115.700 -0.106 0.000 2.564 122 S HA 0.481 4.948 4.470 -0.004 0.000 0.274 122 S C -1.431 173.125 174.600 -0.072 0.000 1.124 122 S CA -0.905 57.222 58.200 -0.122 0.000 0.869 122 S CB 1.959 65.080 63.200 -0.131 0.000 1.105 122 S HN 0.313 nan 8.310 nan 0.000 0.472 123 V N 2.392 122.265 119.914 -0.070 0.000 2.495 123 V HA 0.610 4.728 4.120 -0.004 0.000 0.298 123 V C -0.796 175.279 176.094 -0.031 0.000 1.031 123 V CA -0.706 61.566 62.300 -0.047 0.000 0.871 123 V CB 1.647 33.441 31.823 -0.048 0.000 0.988 123 V HN 0.958 nan 8.190 nan 0.000 0.432 124 K N 7.177 127.555 120.400 -0.037 0.000 2.258 124 K HA 0.503 4.821 4.320 -0.004 0.000 0.284 124 K C -0.464 176.091 176.600 -0.076 0.000 1.051 124 K CA -0.154 56.097 56.287 -0.060 0.000 0.923 124 K CB 0.886 33.298 32.500 -0.146 0.000 1.046 124 K HN 0.779 nan 8.250 nan 0.000 0.474 125 I N 0.000 120.536 120.570 -0.057 0.000 2.984 125 I HA 0.000 4.167 4.170 -0.004 0.000 0.288 125 I CA 0.000 61.267 61.300 -0.054 0.000 1.566 125 I CB 0.000 37.985 38.000 -0.025 0.000 1.214 125 I HN 0.000 nan 8.210 nan 0.000 0.494