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 3ia0_1_n DATA FIRST_RESID 3 DATA SEQUENCE KERIIQEFVP GKQVTLAHLI AHPGEELAKK IGVPDAVAIG IMTLTPGETA DATA SEQUENCE MIAGDLALKA ADVHIGFLDR FSGALVIYGS VGAVEEALSQ TVSGLGRLLN DATA SEQUENCE YTLCEMTKSL E 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.603 176.600 0.004 0.000 0.988 3 K CA 0.000 56.289 56.287 0.004 0.000 0.838 3 K CB 0.000 32.502 32.500 0.004 0.000 1.064 4 E N 1.268 121.471 120.200 0.005 0.000 2.272 4 E HA 0.358 4.708 4.350 -0.000 0.000 0.269 4 E C -1.378 175.226 176.600 0.007 0.000 0.877 4 E CA -0.654 55.749 56.400 0.006 0.000 0.755 4 E CB 2.220 31.923 29.700 0.006 0.000 1.192 4 E HN 0.213 nan 8.360 nan 0.000 0.422 5 R N 2.807 123.312 120.500 0.008 0.000 2.295 5 R HA 0.480 4.820 4.340 -0.000 0.000 0.324 5 R C -0.411 175.895 176.300 0.011 0.000 0.968 5 R CA -0.684 55.421 56.100 0.010 0.000 0.837 5 R CB 0.985 31.290 30.300 0.009 0.000 1.133 5 R HN 0.325 nan 8.270 nan 0.000 0.450 6 I N 4.669 125.247 120.570 0.014 0.000 2.509 6 I HA 0.387 4.557 4.170 -0.000 0.000 0.293 6 I C 0.364 176.493 176.117 0.020 0.000 1.020 6 I CA -0.993 60.316 61.300 0.015 0.000 1.088 6 I CB 1.868 39.877 38.000 0.016 0.000 1.267 6 I HN 0.534 nan 8.210 nan 0.000 0.430 7 I N 5.082 125.662 120.570 0.017 0.000 2.428 7 I HA 0.237 4.406 4.170 -0.000 0.000 0.289 7 I C -0.009 176.123 176.117 0.024 0.000 1.019 7 I CA -0.372 60.941 61.300 0.021 0.000 1.351 7 I CB 0.702 38.707 38.000 0.009 0.000 1.412 7 I HN 0.460 nan 8.210 nan 0.000 0.513 8 Q N 6.168 125.994 119.800 0.044 0.000 2.337 8 Q HA 0.309 4.649 4.340 -0.000 0.000 0.264 8 Q C -1.209 174.825 176.000 0.056 0.000 1.007 8 Q CA -0.552 55.286 55.803 0.058 0.000 0.727 8 Q CB 1.969 30.761 28.738 0.090 0.000 1.256 8 Q HN 0.521 nan 8.270 nan 0.000 0.467 9 E N 3.266 123.452 120.200 -0.024 0.000 2.166 9 E HA 0.126 4.476 4.350 -0.000 0.000 0.279 9 E C -0.658 175.884 176.600 -0.097 0.000 1.095 9 E CA -0.177 56.133 56.400 -0.150 0.000 0.888 9 E CB 0.236 29.851 29.700 -0.142 0.000 1.041 9 E HN 0.351 nan 8.360 nan 0.000 0.414 10 F N 1.520 121.469 119.950 -0.002 0.000 2.385 10 F HA 0.564 5.091 4.527 -0.000 0.000 0.336 10 F C -0.067 175.730 175.800 -0.004 0.000 1.100 10 F CA -1.205 56.793 58.000 -0.002 0.000 1.116 10 F CB 0.592 39.592 39.000 0.000 0.000 1.166 10 F HN 0.068 nan 8.300 nan 0.000 0.511 11 V N -0.158 119.873 119.914 0.196 0.000 3.087 11 V HA 0.696 4.815 4.120 -0.000 0.000 0.306 11 V C -2.770 173.386 176.094 0.104 0.000 1.187 11 V CA -2.081 60.289 62.300 0.117 0.000 0.999 11 V CB 1.073 32.911 31.823 0.025 0.000 1.049 11 V HN 0.757 nan 8.190 nan 0.000 0.431 12 P HA 0.519 nan 4.420 nan 0.000 0.271 12 P C 0.345 177.639 177.300 -0.009 0.000 1.216 12 P CA 0.457 63.580 63.100 0.037 0.000 0.776 12 P CB 0.718 32.437 31.700 0.032 0.000 0.881 13 G N 1.505 110.287 108.800 -0.030 0.000 2.547 13 G HA2 0.384 4.344 3.960 -0.000 0.000 0.291 13 G HA3 0.384 4.344 3.960 -0.000 0.000 0.291 13 G C -0.829 173.971 174.900 -0.167 0.000 1.211 13 G CA -0.719 44.333 45.100 -0.080 0.000 0.950 13 G HN 0.410 nan 8.290 nan 0.000 0.504 14 K N 0.624 120.845 120.400 -0.297 0.000 2.449 14 K HA 0.325 4.645 4.320 -0.000 0.000 0.257 14 K C -0.664 175.578 176.600 -0.597 0.000 0.989 14 K CA -0.218 55.648 56.287 -0.702 0.000 0.916 14 K CB 1.516 33.416 32.500 -0.999 0.000 1.136 14 K HN 0.599 nan 8.250 nan 0.000 0.439 15 Q N 1.962 121.589 119.800 -0.288 0.000 2.352 15 Q HA 0.225 4.565 4.340 -0.000 0.000 0.270 15 Q C -1.624 174.497 176.000 0.201 0.000 1.006 15 Q CA -0.696 55.118 55.803 0.018 0.000 0.880 15 Q CB 2.023 30.753 28.738 -0.012 0.000 1.392 15 Q HN 0.300 nan 8.270 nan 0.000 0.401 16 V N 4.063 124.111 119.914 0.224 0.000 2.353 16 V HA 0.185 4.305 4.120 -0.000 0.000 0.264 16 V C 0.689 176.836 176.094 0.089 0.000 1.049 16 V CA 0.031 62.419 62.300 0.146 0.000 0.896 16 V CB 0.775 32.664 31.823 0.110 0.000 1.025 16 V HN 0.996 nan 8.190 nan 0.000 0.475 17 T N 5.382 119.979 114.554 0.072 0.000 2.937 17 T HA 0.185 4.535 4.350 -0.000 0.000 0.260 17 T C 0.251 174.980 174.700 0.048 0.000 1.051 17 T CA 0.958 63.089 62.100 0.052 0.000 1.141 17 T CB -0.076 68.818 68.868 0.043 0.000 0.879 17 T HN 0.551 nan 8.240 nan 0.000 0.459 18 L N -1.875 119.379 121.223 0.052 0.000 2.466 18 L HA 0.916 5.256 4.340 -0.000 0.000 0.258 18 L C -1.494 175.413 176.870 0.063 0.000 0.973 18 L CA -1.806 53.069 54.840 0.058 0.000 0.826 18 L CB 1.692 43.782 42.059 0.052 0.000 1.372 18 L HN -0.148 nan 8.230 nan 0.000 0.409 19 A N 0.701 123.566 122.820 0.075 0.000 2.605 19 A HA 0.692 5.012 4.320 -0.000 0.000 0.293 19 A C -1.538 176.099 177.584 0.088 0.000 1.216 19 A CA -0.208 51.866 52.037 0.061 0.000 0.742 19 A CB -0.004 19.011 19.000 0.026 0.000 1.170 19 A HN 0.958 nan 8.150 nan 0.000 0.443 20 H N 2.083 121.149 119.070 -0.005 0.000 2.538 20 H HA 0.634 5.190 4.556 -0.000 0.000 0.353 20 H C -0.915 174.407 175.328 -0.010 0.000 1.109 20 H CA -0.622 55.424 56.048 -0.003 0.000 1.192 20 H CB 1.381 31.146 29.762 0.004 0.000 1.555 20 H HN 0.579 nan 8.280 nan 0.000 0.518 21 L N 6.962 127.961 121.223 -0.374 0.000 2.295 21 L HA 0.468 4.808 4.340 -0.000 0.000 0.285 21 L C -1.204 175.545 176.870 -0.202 0.000 1.035 21 L CA -0.554 54.158 54.840 -0.213 0.000 0.806 21 L CB 0.616 42.565 42.059 -0.184 0.000 1.214 21 L HN 0.792 nan 8.230 nan 0.000 0.426 22 I N 5.547 126.096 120.570 -0.034 0.000 2.495 22 I HA 0.308 4.478 4.170 -0.000 0.000 0.277 22 I C 0.235 176.316 176.117 -0.060 0.000 1.045 22 I CA -0.430 60.877 61.300 0.012 0.000 1.135 22 I CB 1.651 39.715 38.000 0.107 0.000 1.241 22 I HN 0.725 nan 8.210 nan 0.000 0.469 23 A N 4.050 126.786 122.820 -0.139 0.000 2.354 23 A HA 0.475 4.795 4.320 -0.000 0.000 0.269 23 A C 0.114 177.491 177.584 -0.345 0.000 1.109 23 A CA 0.025 51.832 52.037 -0.383 0.000 0.800 23 A CB -0.287 18.382 19.000 -0.551 0.000 1.045 23 A HN 0.934 nan 8.150 nan 0.000 0.489 24 H N -0.137 118.945 119.070 0.020 0.000 2.794 24 H HA -0.116 4.440 4.556 -0.000 0.000 0.334 24 H C -2.256 173.086 175.328 0.023 0.000 1.154 24 H CA 0.279 56.338 56.048 0.018 0.000 1.129 24 H CB -1.512 28.258 29.762 0.014 0.000 1.600 24 H HN 0.601 nan 8.280 nan 0.000 0.410 25 P HA 0.075 nan 4.420 nan 0.000 0.220 25 P C 1.054 178.390 177.300 0.060 0.000 1.152 25 P CA 1.614 64.752 63.100 0.062 0.000 0.812 25 P CB 0.612 32.337 31.700 0.041 0.000 0.792 26 G N 0.176 109.012 108.800 0.059 0.000 2.692 26 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.686 26 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.686 26 G C 0.490 175.406 174.900 0.026 0.000 1.243 26 G CA -0.061 45.065 45.100 0.043 0.000 0.782 26 G HN 0.209 nan 8.290 nan 0.000 0.625 27 E N -0.126 120.084 120.200 0.018 0.000 2.106 27 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 27 E C 2.020 178.624 176.600 0.007 0.000 0.984 27 E CA 1.617 58.022 56.400 0.007 0.000 0.806 27 E CB -0.008 29.694 29.700 0.004 0.000 0.750 27 E HN 0.678 nan 8.360 nan 0.000 0.458 28 E N 0.226 120.433 120.200 0.011 0.000 2.031 28 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 28 E C 2.246 178.855 176.600 0.014 0.000 0.994 28 E CA 1.164 57.570 56.400 0.010 0.000 0.800 28 E CB -0.181 29.526 29.700 0.010 0.000 0.752 28 E HN 0.263 nan 8.360 nan 0.000 0.447 29 L N 0.936 122.171 121.223 0.020 0.000 2.046 29 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 29 L C 2.327 179.214 176.870 0.029 0.000 1.077 29 L CA 2.255 57.111 54.840 0.027 0.000 0.747 29 L CB -0.815 41.264 42.059 0.033 0.000 0.896 29 L HN 0.260 nan 8.230 nan 0.000 0.432 30 A N -0.792 122.040 122.820 0.021 0.000 1.908 30 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 30 A C 2.461 180.051 177.584 0.010 0.000 1.181 30 A CA 2.116 54.160 52.037 0.012 0.000 0.627 30 A CB -0.615 18.380 19.000 -0.009 0.000 0.818 30 A HN 0.494 nan 8.150 nan 0.000 0.445 31 K N -0.558 119.846 120.400 0.005 0.000 2.026 31 K HA -0.157 4.162 4.320 -0.000 0.000 0.208 31 K C 2.029 178.634 176.600 0.009 0.000 1.048 31 K CA 1.413 57.702 56.287 0.002 0.000 0.929 31 K CB -0.078 32.422 32.500 -0.001 0.000 0.713 31 K HN 0.194 nan 8.250 nan 0.000 0.439 32 K N 0.718 121.127 120.400 0.014 0.000 2.032 32 K HA -0.135 4.185 4.320 -0.000 0.000 0.209 32 K C 2.071 178.687 176.600 0.027 0.000 1.048 32 K CA 1.371 57.667 56.287 0.014 0.000 0.927 32 K CB -0.330 32.180 32.500 0.017 0.000 0.712 32 K HN 0.291 nan 8.250 nan 0.000 0.441 33 I N -0.069 120.535 120.570 0.057 0.000 2.546 33 I HA -0.117 4.052 4.170 -0.000 0.000 0.255 33 I C 0.891 177.098 176.117 0.151 0.000 1.163 33 I CA 0.882 62.256 61.300 0.123 0.000 1.457 33 I CB -0.194 37.896 38.000 0.151 0.000 1.092 33 I HN 0.376 nan 8.210 nan 0.000 0.434 34 G N 1.813 110.664 108.800 0.084 0.000 2.255 34 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.239 34 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.239 34 G C -0.017 174.940 174.900 0.095 0.000 1.083 34 G CA 0.148 45.293 45.100 0.075 0.000 0.826 34 G HN 0.360 nan 8.290 nan 0.000 0.493 35 V N -3.784 116.144 119.914 0.024 0.000 3.102 35 V HA 0.970 5.090 4.120 -0.000 0.000 0.312 35 V C -2.224 173.756 176.094 -0.190 0.000 1.135 35 V CA -2.823 59.415 62.300 -0.104 0.000 1.022 35 V CB 1.741 33.510 31.823 -0.091 0.000 1.056 35 V HN 0.078 nan 8.190 nan 0.000 0.436 36 P HA 0.277 nan 4.420 nan 0.000 0.269 36 P C -0.879 176.311 177.300 -0.184 0.000 1.215 36 P CA 0.236 63.161 63.100 -0.292 0.000 0.780 36 P CB 0.331 31.764 31.700 -0.445 0.000 0.898 37 D N 1.117 121.454 120.400 -0.104 0.000 2.383 37 D HA 0.419 5.059 4.640 -0.000 0.000 0.248 37 D C 0.385 176.660 176.300 -0.042 0.000 1.170 37 D CA 0.587 54.554 54.000 -0.055 0.000 0.977 37 D CB 0.248 41.030 40.800 -0.030 0.000 1.120 37 D HN 0.464 nan 8.370 nan 0.000 0.481 38 A N -0.406 122.410 122.820 -0.007 0.000 2.887 38 A HA -0.075 4.244 4.320 -0.000 0.000 0.257 38 A C 0.218 177.811 177.584 0.014 0.000 1.372 38 A CA 1.113 53.159 52.037 0.015 0.000 0.879 38 A CB -2.466 16.540 19.000 0.010 0.000 1.082 38 A HN 1.100 nan 8.150 nan 0.000 0.703 39 V N -4.431 115.484 119.914 0.002 0.000 2.914 39 V HA 0.993 5.113 4.120 -0.000 0.000 0.314 39 V C 0.477 176.575 176.094 0.005 0.000 1.084 39 V CA -0.608 61.706 62.300 0.025 0.000 0.963 39 V CB 1.451 33.322 31.823 0.079 0.000 1.025 39 V HN 1.946 nan 8.190 nan 0.000 0.432 40 A N 3.521 126.336 122.820 -0.008 0.000 2.327 40 A HA 0.821 5.141 4.320 -0.000 0.000 0.255 40 A C -0.217 177.383 177.584 0.027 0.000 1.099 40 A CA -0.417 51.594 52.037 -0.045 0.000 0.801 40 A CB 0.239 19.190 19.000 -0.081 0.000 1.062 40 A HN 0.992 nan 8.150 nan 0.000 0.496 41 I N -0.264 120.312 120.570 0.010 0.000 2.607 41 I HA 0.466 4.636 4.170 -0.000 0.000 0.290 41 I C 0.297 176.426 176.117 0.019 0.000 1.129 41 I CA -0.420 60.905 61.300 0.042 0.000 1.042 41 I CB 2.376 40.405 38.000 0.049 0.000 1.242 41 I HN 0.762 nan 8.210 nan 0.000 0.421 42 G N 6.955 115.759 108.800 0.008 0.000 2.372 42 G HA2 0.765 4.725 3.960 -0.000 0.000 0.323 42 G HA3 0.765 4.725 3.960 -0.000 0.000 0.323 42 G C -0.986 173.908 174.900 -0.011 0.000 1.152 42 G CA -0.356 44.739 45.100 -0.007 0.000 0.906 42 G HN 0.444 nan 8.290 nan 0.000 0.460 43 I N 2.060 122.647 120.570 0.029 0.000 2.436 43 I HA 0.424 4.594 4.170 -0.000 0.000 0.289 43 I C -0.230 175.908 176.117 0.034 0.000 1.010 43 I CA -0.453 60.862 61.300 0.026 0.000 1.098 43 I CB 2.128 40.169 38.000 0.067 0.000 1.266 43 I HN 0.185 nan 8.210 nan 0.000 0.434 44 M N 4.982 124.588 119.600 0.010 0.000 2.393 44 M HA 0.405 4.884 4.480 -0.000 0.000 0.299 44 M C -0.427 175.896 176.300 0.037 0.000 1.103 44 M CA -0.675 54.639 55.300 0.023 0.000 0.910 44 M CB 2.611 35.212 32.600 0.002 0.000 1.659 44 M HN 0.562 nan 8.290 nan 0.000 0.445 45 T N 2.133 116.717 114.554 0.049 0.000 2.794 45 T HA 0.839 5.189 4.350 -0.000 0.000 0.280 45 T C -0.882 173.860 174.700 0.069 0.000 0.987 45 T CA -0.632 61.504 62.100 0.060 0.000 0.993 45 T CB 0.771 69.672 68.868 0.056 0.000 0.939 45 T HN 0.622 nan 8.240 nan 0.000 0.449 46 L N 2.614 123.885 121.223 0.080 0.000 2.388 46 L HA 0.700 5.040 4.340 -0.000 0.000 0.264 46 L C -0.261 176.676 176.870 0.112 0.000 0.998 46 L CA -0.932 53.975 54.840 0.112 0.000 0.817 46 L CB 2.864 44.983 42.059 0.101 0.000 1.338 46 L HN 0.726 nan 8.230 nan 0.000 0.414 47 T N 1.910 116.545 114.554 0.134 0.000 2.879 47 T HA 0.472 4.822 4.350 -0.000 0.000 0.290 47 T C -2.711 172.028 174.700 0.065 0.000 0.993 47 T CA -1.167 60.979 62.100 0.077 0.000 0.975 47 T CB 2.285 71.170 68.868 0.029 0.000 0.981 47 T HN 0.286 nan 8.240 nan 0.000 0.439 48 P HA 0.227 nan 4.420 nan 0.000 0.277 48 P C 1.166 178.507 177.300 0.069 0.000 1.271 48 P CA -0.306 62.828 63.100 0.057 0.000 0.795 48 P CB 0.498 32.225 31.700 0.044 0.000 1.101 49 G N 0.279 109.108 108.800 0.048 0.000 2.450 49 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.220 49 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.220 49 G C 1.128 176.025 174.900 -0.005 0.000 1.130 49 G CA 0.658 45.777 45.100 0.032 0.000 0.760 49 G HN 0.457 nan 8.290 nan 0.000 0.557 50 E N 0.258 120.452 120.200 -0.011 0.000 2.409 50 E HA 0.007 4.357 4.350 -0.000 0.000 0.198 50 E C 2.578 179.177 176.600 -0.002 0.000 1.024 50 E CA 0.848 57.229 56.400 -0.032 0.000 0.861 50 E CB -0.316 29.369 29.700 -0.025 0.000 0.788 50 E HN 0.320 nan 8.360 nan 0.000 0.521 51 T N 0.169 114.749 114.554 0.043 0.000 2.929 51 T HA -0.153 4.197 4.350 -0.000 0.000 0.271 51 T C 1.906 176.600 174.700 -0.010 0.000 1.085 51 T CA 0.978 63.104 62.100 0.044 0.000 1.125 51 T CB -0.213 68.739 68.868 0.139 0.000 0.874 51 T HN 0.304 nan 8.240 nan 0.000 0.494 52 A N 1.617 124.435 122.820 -0.003 0.000 1.978 52 A HA -0.095 4.225 4.320 -0.000 0.000 0.220 52 A C 2.262 179.828 177.584 -0.031 0.000 1.170 52 A CA 1.481 53.511 52.037 -0.013 0.000 0.636 52 A CB -0.656 18.350 19.000 0.009 0.000 0.810 52 A HN 0.521 nan 8.150 nan 0.000 0.448 53 M N -0.782 118.796 119.600 -0.037 0.000 2.200 53 M HA -0.002 4.478 4.480 -0.000 0.000 0.265 53 M C 1.984 178.255 176.300 -0.049 0.000 1.066 53 M CA 1.309 56.585 55.300 -0.041 0.000 1.127 53 M CB -0.480 32.094 32.600 -0.043 0.000 1.379 53 M HN 0.354 nan 8.290 nan 0.000 0.420 54 I N 0.418 120.956 120.570 -0.054 0.000 2.202 54 I HA -0.204 3.966 4.170 -0.000 0.000 0.242 54 I C 2.810 178.874 176.117 -0.088 0.000 1.091 54 I CA 1.182 62.439 61.300 -0.070 0.000 1.368 54 I CB -0.703 37.247 38.000 -0.083 0.000 1.058 54 I HN 0.246 nan 8.210 nan 0.000 0.410 55 A N 1.204 123.967 122.820 -0.095 0.000 1.933 55 A HA -0.128 4.191 4.320 -0.000 0.000 0.218 55 A C 2.445 179.980 177.584 -0.082 0.000 1.175 55 A CA 1.906 53.885 52.037 -0.098 0.000 0.628 55 A CB -1.463 17.484 19.000 -0.089 0.000 0.814 55 A HN 0.471 nan 8.150 nan 0.000 0.444 56 G N -0.052 108.705 108.800 -0.071 0.000 2.446 56 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.217 56 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.217 56 G C 1.311 176.164 174.900 -0.078 0.000 1.168 56 G CA 1.540 46.596 45.100 -0.072 0.000 0.771 56 G HN 0.571 nan 8.290 nan 0.000 0.551 57 D N 0.382 120.740 120.400 -0.071 0.000 2.092 57 D HA -0.113 4.527 4.640 -0.000 0.000 0.193 57 D C 2.629 178.885 176.300 -0.074 0.000 0.994 57 D CA 0.944 54.902 54.000 -0.069 0.000 0.828 57 D CB -0.369 40.395 40.800 -0.060 0.000 0.963 57 D HN 0.303 nan 8.370 nan 0.000 0.450 58 L N 0.113 121.290 121.223 -0.077 0.000 1.989 58 L HA -0.200 4.140 4.340 -0.000 0.000 0.211 58 L C 2.716 179.541 176.870 -0.076 0.000 1.071 58 L CA 1.455 56.250 54.840 -0.076 0.000 0.749 58 L CB -0.852 41.156 42.059 -0.085 0.000 0.890 58 L HN 0.105 nan 8.230 nan 0.000 0.431 59 A N 0.159 122.930 122.820 -0.082 0.000 1.883 59 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 59 A C 2.268 179.796 177.584 -0.095 0.000 1.186 59 A CA 1.540 53.526 52.037 -0.085 0.000 0.624 59 A CB -0.801 18.145 19.000 -0.091 0.000 0.822 59 A HN 0.376 nan 8.150 nan 0.000 0.444 60 L N -0.974 120.185 121.223 -0.107 0.000 2.079 60 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 60 L C 2.422 179.232 176.870 -0.100 0.000 1.081 60 L CA 1.763 56.527 54.840 -0.126 0.000 0.752 60 L CB -0.372 41.606 42.059 -0.136 0.000 0.896 60 L HN 0.381 nan 8.230 nan 0.000 0.433 61 K N -0.596 119.756 120.400 -0.081 0.000 2.365 61 K HA 0.051 4.371 4.320 -0.000 0.000 0.197 61 K C 2.010 178.576 176.600 -0.056 0.000 1.042 61 K CA 0.712 56.961 56.287 -0.065 0.000 0.987 61 K CB 0.120 32.586 32.500 -0.057 0.000 0.779 61 K HN 0.243 nan 8.250 nan 0.000 0.484 62 A N 1.129 123.913 122.820 -0.060 0.000 1.984 62 A HA 0.325 4.645 4.320 -0.000 0.000 0.214 62 A C 0.923 178.479 177.584 -0.047 0.000 1.173 62 A CA 0.956 52.963 52.037 -0.051 0.000 0.673 62 A CB 0.189 19.157 19.000 -0.053 0.000 0.830 62 A HN 0.244 nan 8.150 nan 0.000 0.453 63 A N -1.144 121.644 122.820 -0.053 0.000 2.532 63 A HA 0.526 4.846 4.320 -0.000 0.000 0.295 63 A C -1.698 175.858 177.584 -0.047 0.000 1.160 63 A CA -0.207 51.804 52.037 -0.044 0.000 0.661 63 A CB 0.142 19.117 19.000 -0.042 0.000 1.293 63 A HN -0.050 nan 8.150 nan 0.000 0.444 64 D N 1.082 121.464 120.400 -0.029 0.000 2.558 64 D HA 0.412 5.052 4.640 -0.000 0.000 0.221 64 D C 0.003 176.305 176.300 0.003 0.000 1.143 64 D CA 0.401 54.396 54.000 -0.008 0.000 1.010 64 D CB -0.447 40.361 40.800 0.013 0.000 1.068 64 D HN 0.735 nan 8.370 nan 0.000 0.511 65 V N -0.352 119.537 119.914 -0.042 0.000 3.113 65 V HA 0.663 4.783 4.120 -0.000 0.000 0.316 65 V C -0.242 175.766 176.094 -0.143 0.000 1.125 65 V CA -0.812 61.437 62.300 -0.085 0.000 1.026 65 V CB 2.231 33.978 31.823 -0.126 0.000 1.080 65 V HN 0.312 nan 8.190 nan 0.000 0.444 66 H N 0.102 118.836 119.070 -0.559 0.000 2.821 66 H HA 0.553 5.109 4.556 -0.000 0.000 0.373 66 H C -1.123 173.875 175.328 -0.551 0.000 1.165 66 H CA -0.720 54.963 56.048 -0.607 0.000 1.154 66 H CB 2.575 31.838 29.762 -0.832 0.000 1.765 66 H HN 0.593 nan 8.280 nan 0.000 0.549 67 I N 2.269 122.745 120.570 -0.158 0.000 2.363 67 I HA 0.003 4.173 4.170 -0.000 0.000 0.292 67 I C 1.526 177.744 176.117 0.169 0.000 1.075 67 I CA 0.165 61.442 61.300 -0.038 0.000 1.333 67 I CB 0.978 38.964 38.000 -0.023 0.000 1.415 67 I HN 0.804 nan 8.210 nan 0.000 0.502 68 G N 7.506 116.441 108.800 0.225 0.000 2.433 68 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.216 68 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.216 68 G C 0.300 175.361 174.900 0.269 0.000 1.186 68 G CA 0.740 46.023 45.100 0.306 0.000 0.779 68 G HN 0.657 nan 8.290 nan 0.000 0.543 69 F N -3.018 117.006 119.950 0.124 0.000 2.741 69 F HA 0.712 5.239 4.527 -0.000 0.000 0.311 69 F C -1.574 174.267 175.800 0.068 0.000 1.149 69 F CA -1.594 56.459 58.000 0.088 0.000 0.930 69 F CB 1.491 40.538 39.000 0.078 0.000 1.312 69 F HN 0.046 nan 8.300 nan 0.000 0.450 70 L N 2.192 123.611 121.223 0.327 0.000 2.406 70 L HA 0.509 4.849 4.340 -0.000 0.000 0.272 70 L C -1.772 175.250 176.870 0.252 0.000 0.980 70 L CA -0.378 54.575 54.840 0.189 0.000 0.831 70 L CB 1.557 43.665 42.059 0.082 0.000 1.253 70 L HN 0.813 nan 8.230 nan 0.000 0.406 71 D N 4.352 124.901 120.400 0.248 0.000 2.464 71 D HA 0.198 4.838 4.640 -0.000 0.000 0.243 71 D C 0.837 177.203 176.300 0.110 0.000 1.104 71 D CA -0.486 53.661 54.000 0.246 0.000 0.883 71 D CB 1.128 42.114 40.800 0.311 0.000 1.050 71 D HN 0.652 nan 8.370 nan 0.000 0.524 72 R N 2.181 122.630 120.500 -0.085 0.000 2.323 72 R HA 0.056 4.396 4.340 -0.000 0.000 0.198 72 R C 0.323 176.401 176.300 -0.371 0.000 0.988 72 R CA 0.595 56.533 56.100 -0.269 0.000 1.041 72 R CB -0.222 29.838 30.300 -0.401 0.000 0.926 72 R HN 0.213 nan 8.270 nan 0.000 0.476 73 F N 0.862 120.841 119.950 0.048 0.000 2.298 73 F HA 0.089 4.616 4.527 -0.000 0.000 0.282 73 F C 2.712 178.534 175.800 0.038 0.000 1.045 73 F CA 0.811 58.832 58.000 0.036 0.000 1.280 73 F CB -0.413 38.602 39.000 0.025 0.000 1.114 73 F HN 0.084 nan 8.300 nan 0.000 0.546 74 S N -0.351 115.503 115.700 0.256 0.000 2.461 74 S HA 0.257 4.727 4.470 -0.000 0.000 0.228 74 S C 1.803 176.474 174.600 0.119 0.000 1.005 74 S CA 0.647 58.941 58.200 0.156 0.000 0.942 74 S CB -0.284 63.001 63.200 0.142 0.000 0.776 74 S HN 0.713 nan 8.310 nan 0.000 0.514 75 G N 0.799 109.667 108.800 0.114 0.000 2.131 75 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.223 75 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.223 75 G C 0.147 175.103 174.900 0.094 0.000 0.990 75 G CA -0.071 45.080 45.100 0.085 0.000 0.671 75 G HN 1.221 nan 8.290 nan 0.000 0.521 76 A N -0.509 122.393 122.820 0.137 0.000 2.340 76 A HA 0.852 5.172 4.320 -0.000 0.000 0.268 76 A C -0.168 177.480 177.584 0.107 0.000 1.100 76 A CA 0.309 52.438 52.037 0.154 0.000 0.803 76 A CB 1.251 20.417 19.000 0.277 0.000 1.043 76 A HN 1.678 nan 8.150 nan 0.000 0.488 77 L N 2.616 123.837 121.223 -0.003 0.000 2.516 77 L HA 0.614 4.954 4.340 -0.000 0.000 0.267 77 L C -1.435 175.279 176.870 -0.260 0.000 0.957 77 L CA -0.165 54.603 54.840 -0.120 0.000 0.860 77 L CB 2.094 44.111 42.059 -0.069 0.000 1.265 77 L HN 0.410 nan 8.230 nan 0.000 0.403 78 V N 6.276 125.870 119.914 -0.532 0.000 2.444 78 V HA 0.567 4.687 4.120 -0.000 0.000 0.294 78 V C 0.133 176.072 176.094 -0.258 0.000 1.022 78 V CA -0.424 61.592 62.300 -0.474 0.000 0.850 78 V CB 1.559 32.889 31.823 -0.822 0.000 0.992 78 V HN 0.758 nan 8.190 nan 0.000 0.426 79 I N 3.311 123.810 120.570 -0.119 0.000 2.863 79 I HA 0.906 5.076 4.170 -0.000 0.000 0.311 79 I C -0.806 175.340 176.117 0.047 0.000 1.026 79 I CA -0.895 60.358 61.300 -0.077 0.000 1.077 79 I CB 2.233 40.161 38.000 -0.120 0.000 1.262 79 I HN 0.687 nan 8.210 nan 0.000 0.461 80 Y N 1.023 121.313 120.300 -0.017 0.000 2.655 80 Y HA 0.989 5.539 4.550 -0.000 0.000 0.336 80 Y C -0.172 175.730 175.900 0.003 0.000 1.154 80 Y CA -0.405 57.686 58.100 -0.015 0.000 1.055 80 Y CB 1.165 39.616 38.460 -0.015 0.000 1.295 80 Y HN 1.113 nan 8.280 nan 0.000 0.465 81 G N 0.295 109.196 108.800 0.169 0.000 2.332 81 G HA2 0.376 4.336 3.960 -0.000 0.000 0.265 81 G HA3 0.376 4.336 3.960 -0.000 0.000 0.265 81 G C -1.112 173.814 174.900 0.044 0.000 1.329 81 G CA -0.557 44.585 45.100 0.070 0.000 0.949 81 G HN 1.404 nan 8.290 nan 0.000 0.476 82 S N -0.632 115.077 115.700 0.013 0.000 2.584 82 S HA 0.361 4.831 4.470 -0.000 0.000 0.270 82 S C 1.640 176.226 174.600 -0.023 0.000 1.346 82 S CA 0.339 58.538 58.200 -0.003 0.000 1.018 82 S CB 1.444 64.643 63.200 -0.002 0.000 0.899 82 S HN 1.482 nan 8.310 nan 0.000 0.542 83 V N 2.951 122.840 119.914 -0.042 0.000 2.392 83 V HA -0.100 4.020 4.120 -0.000 0.000 0.249 83 V C 2.702 178.769 176.094 -0.044 0.000 1.059 83 V CA 2.383 64.645 62.300 -0.062 0.000 1.051 83 V CB -1.791 29.985 31.823 -0.079 0.000 0.658 83 V HN 1.061 nan 8.190 nan 0.000 0.455 84 G N -0.694 108.089 108.800 -0.029 0.000 2.402 84 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.216 84 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.216 84 G C 1.766 176.650 174.900 -0.027 0.000 1.162 84 G CA 0.936 46.021 45.100 -0.025 0.000 0.777 84 G HN 0.598 nan 8.290 nan 0.000 0.539 85 A N 0.217 123.022 122.820 -0.025 0.000 1.877 85 A HA 0.085 4.405 4.320 -0.000 0.000 0.216 85 A C 2.591 180.152 177.584 -0.039 0.000 1.186 85 A CA 1.796 53.816 52.037 -0.029 0.000 0.620 85 A CB -0.701 18.286 19.000 -0.022 0.000 0.822 85 A HN 0.239 nan 8.150 nan 0.000 0.443 86 V N 0.078 119.968 119.914 -0.039 0.000 2.343 86 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 86 V C 2.523 178.588 176.094 -0.049 0.000 1.051 86 V CA 2.320 64.593 62.300 -0.045 0.000 1.036 86 V CB -0.679 31.122 31.823 -0.038 0.000 0.654 86 V HN 0.768 nan 8.190 nan 0.000 0.451 87 E N 0.071 120.241 120.200 -0.049 0.000 2.077 87 E HA -0.299 4.051 4.350 -0.000 0.000 0.193 87 E C 2.192 178.766 176.600 -0.043 0.000 0.989 87 E CA 1.640 58.010 56.400 -0.050 0.000 0.800 87 E CB 0.011 29.683 29.700 -0.048 0.000 0.746 87 E HN 0.677 nan 8.360 nan 0.000 0.452 88 E N 0.532 120.708 120.200 -0.039 0.000 2.047 88 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 88 E C 1.796 178.371 176.600 -0.042 0.000 0.987 88 E CA 1.509 57.887 56.400 -0.036 0.000 0.799 88 E CB -0.375 29.306 29.700 -0.032 0.000 0.752 88 E HN 0.301 nan 8.360 nan 0.000 0.449 89 A N 0.951 123.743 122.820 -0.047 0.000 1.892 89 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 89 A C 2.364 179.915 177.584 -0.054 0.000 1.188 89 A CA 1.799 53.802 52.037 -0.056 0.000 0.631 89 A CB -0.980 17.980 19.000 -0.066 0.000 0.822 89 A HN 0.369 nan 8.150 nan 0.000 0.447 90 L N -0.490 120.703 121.223 -0.050 0.000 1.970 90 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 90 L C 3.035 179.882 176.870 -0.039 0.000 1.071 90 L CA 1.780 56.594 54.840 -0.044 0.000 0.751 90 L CB -0.652 41.382 42.059 -0.041 0.000 0.889 90 L HN 0.598 nan 8.230 nan 0.000 0.432 91 S N -0.714 114.964 115.700 -0.037 0.000 2.365 91 S HA -0.268 4.202 4.470 -0.000 0.000 0.225 91 S C 2.047 176.627 174.600 -0.033 0.000 1.039 91 S CA 1.497 59.678 58.200 -0.031 0.000 1.033 91 S CB -0.203 62.980 63.200 -0.029 0.000 0.887 91 S HN 0.380 nan 8.310 nan 0.000 0.447 92 Q N 0.428 120.205 119.800 -0.038 0.000 2.084 92 Q HA -0.055 4.284 4.340 -0.000 0.000 0.202 92 Q C 2.497 178.466 176.000 -0.050 0.000 0.978 92 Q CA 2.007 57.785 55.803 -0.041 0.000 0.844 92 Q CB -1.426 27.286 28.738 -0.043 0.000 0.898 92 Q HN 0.670 nan 8.270 nan 0.000 0.426 93 T N 0.973 115.493 114.554 -0.057 0.000 2.821 93 T HA -0.066 4.284 4.350 -0.000 0.000 0.267 93 T C 2.122 176.775 174.700 -0.078 0.000 1.046 93 T CA 1.163 63.219 62.100 -0.073 0.000 1.139 93 T CB -0.168 68.655 68.868 -0.074 0.000 0.871 93 T HN 0.027 nan 8.240 nan 0.000 0.454 94 V N 2.433 122.313 119.914 -0.055 0.000 2.261 94 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 94 V C 2.827 178.896 176.094 -0.041 0.000 1.047 94 V CA 2.091 64.365 62.300 -0.043 0.000 1.015 94 V CB -1.083 30.730 31.823 -0.018 0.000 0.642 94 V HN 0.624 nan 8.190 nan 0.000 0.446 95 S N 1.103 116.783 115.700 -0.033 0.000 2.382 95 S HA -0.128 4.342 4.470 -0.000 0.000 0.228 95 S C 2.123 176.700 174.600 -0.038 0.000 1.027 95 S CA 1.387 59.572 58.200 -0.026 0.000 0.991 95 S CB -1.141 62.046 63.200 -0.021 0.000 0.823 95 S HN 0.574 nan 8.310 nan 0.000 0.469 96 G N 1.910 110.677 108.800 -0.056 0.000 2.422 96 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.218 96 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.218 96 G C 1.430 176.272 174.900 -0.097 0.000 1.146 96 G CA 0.900 45.959 45.100 -0.068 0.000 0.769 96 G HN 0.505 nan 8.290 nan 0.000 0.547 97 L N 0.547 121.682 121.223 -0.147 0.000 2.072 97 L HA 0.078 4.418 4.340 -0.000 0.000 0.205 97 L C 3.146 179.948 176.870 -0.113 0.000 1.079 97 L CA 0.948 55.625 54.840 -0.271 0.000 0.752 97 L CB -0.564 41.208 42.059 -0.479 0.000 0.906 97 L HN 0.310 nan 8.230 nan 0.000 0.436 98 G N -0.553 108.237 108.800 -0.017 0.000 2.422 98 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 98 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 98 G C 1.747 176.671 174.900 0.041 0.000 1.140 98 G CA 0.456 45.592 45.100 0.060 0.000 0.775 98 G HN 0.225 nan 8.290 nan 0.000 0.545 99 R N -0.289 120.215 120.500 0.006 0.000 2.051 99 R HA 0.198 4.538 4.340 -0.000 0.000 0.225 99 R C 2.541 178.845 176.300 0.007 0.000 1.155 99 R CA 0.630 56.732 56.100 0.004 0.000 0.945 99 R CB -0.372 29.922 30.300 -0.011 0.000 0.840 99 R HN 0.322 nan 8.270 nan 0.000 0.432 100 L N 0.411 121.627 121.223 -0.011 0.000 2.093 100 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 100 L C 1.658 178.543 176.870 0.024 0.000 1.085 100 L CA 1.104 55.939 54.840 -0.007 0.000 0.755 100 L CB -0.026 42.013 42.059 -0.034 0.000 0.904 100 L HN 0.282 nan 8.230 nan 0.000 0.435 101 L N -1.706 119.549 121.223 0.053 0.000 2.966 101 L HA 0.200 4.540 4.340 -0.000 0.000 0.262 101 L C 0.325 177.339 176.870 0.240 0.000 1.165 101 L CA -0.179 54.758 54.840 0.160 0.000 0.978 101 L CB 0.234 42.420 42.059 0.213 0.000 1.337 101 L HN 0.170 nan 8.230 nan 0.000 0.563 102 N N 0.370 119.171 118.700 0.167 0.000 2.738 102 N HA -0.280 4.460 4.740 -0.000 0.000 0.249 102 N C -0.390 175.232 175.510 0.187 0.000 1.047 102 N CA 0.516 53.647 53.050 0.135 0.000 0.707 102 N CB -1.472 37.060 38.487 0.074 0.000 0.937 102 N HN 0.358 nan 8.380 nan 0.000 0.545 103 Y N -0.114 120.186 120.300 0.000 0.000 2.357 103 Y HA 0.118 4.668 4.550 -0.000 0.000 0.340 103 Y C 1.555 177.457 175.900 0.003 0.000 1.260 103 Y CA -0.094 58.007 58.100 0.002 0.000 1.425 103 Y CB 0.689 39.150 38.460 0.001 0.000 1.326 103 Y HN 0.028 nan 8.280 nan 0.000 0.580 104 T N 4.617 119.217 114.554 0.076 0.000 2.814 104 T HA 0.296 4.646 4.350 -0.000 0.000 0.297 104 T C -0.398 174.364 174.700 0.105 0.000 0.956 104 T CA -0.371 61.764 62.100 0.059 0.000 1.123 104 T CB -0.092 68.781 68.868 0.008 0.000 0.902 104 T HN 0.239 nan 8.240 nan 0.000 0.528 105 L N 3.111 124.383 121.223 0.081 0.000 2.347 105 L HA 0.784 5.124 4.340 -0.000 0.000 0.268 105 L C 0.549 177.451 176.870 0.052 0.000 1.019 105 L CA -0.712 54.172 54.840 0.075 0.000 0.806 105 L CB 1.034 43.127 42.059 0.058 0.000 1.339 105 L HN 0.844 nan 8.230 nan 0.000 0.463 106 C N -3.050 116.277 119.300 0.045 0.000 3.235 106 C HA 0.738 5.198 4.460 -0.000 0.000 0.351 106 C C -0.614 174.394 174.990 0.030 0.000 1.520 106 C CA -0.887 58.154 59.018 0.038 0.000 1.474 106 C CB 1.614 29.380 27.740 0.044 0.000 2.019 106 C HN 0.702 nan 8.230 nan 0.000 0.446 107 E N 0.953 121.171 120.200 0.030 0.000 2.313 107 E HA 0.284 4.633 4.350 -0.000 0.000 0.272 107 E C -0.493 176.122 176.600 0.025 0.000 1.038 107 E CA -0.186 56.228 56.400 0.023 0.000 0.863 107 E CB 1.347 31.061 29.700 0.023 0.000 1.060 107 E HN 0.814 nan 8.360 nan 0.000 0.402 108 M N 1.935 121.540 119.600 0.009 0.000 2.233 108 M HA 0.136 4.616 4.480 -0.000 0.000 0.350 108 M C -0.347 175.945 176.300 -0.013 0.000 1.176 108 M CA 0.193 55.491 55.300 -0.003 0.000 1.150 108 M CB 0.522 33.109 32.600 -0.023 0.000 1.530 108 M HN 0.548 nan 8.290 nan 0.000 0.459 109 T N 2.029 116.561 114.554 -0.037 0.000 2.901 109 T HA 0.778 5.128 4.350 -0.000 0.000 0.293 109 T C -1.373 173.095 174.700 -0.385 0.000 1.084 109 T CA -1.146 60.910 62.100 -0.074 0.000 1.008 109 T CB 1.903 70.865 68.868 0.157 0.000 1.170 109 T HN 0.724 nan 8.240 nan 0.000 0.509 110 K N 0.265 120.432 120.400 -0.388 0.000 2.546 110 K HA 0.658 4.978 4.320 -0.000 0.000 0.264 110 K C -1.620 174.856 176.600 -0.206 0.000 0.937 110 K CA -0.855 55.166 56.287 -0.443 0.000 0.833 110 K CB 2.130 34.508 32.500 -0.204 0.000 1.378 110 K HN 0.544 nan 8.250 nan 0.000 0.432 111 S N 1.933 117.564 115.700 -0.115 0.000 2.561 111 S HA 0.631 5.101 4.470 -0.000 0.000 0.303 111 S C -0.608 174.023 174.600 0.051 0.000 1.110 111 S CA -0.804 57.441 58.200 0.075 0.000 1.034 111 S CB 0.670 64.008 63.200 0.230 0.000 1.010 111 S HN 0.455 nan 8.310 nan 0.000 0.482 112 L N 2.331 123.598 121.223 0.073 0.000 2.371 112 L HA 0.771 5.111 4.340 -0.000 0.000 0.262 112 L C -0.176 176.775 176.870 0.136 0.000 1.006 112 L CA -0.870 54.044 54.840 0.122 0.000 0.818 112 L CB 1.419 43.533 42.059 0.093 0.000 1.354 112 L HN 0.552 nan 8.230 nan 0.000 0.415 113 E N 0.000 120.322 120.200 0.203 0.000 2.725 113 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 113 E CA 0.000 56.439 56.400 0.065 0.000 0.976 113 E CB 0.000 29.722 29.700 0.036 0.000 0.812 113 E HN 0.000 nan 8.360 nan 0.000 0.440