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 3dcg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDVFLMIRRH KTTIFTDAKE SSTVFELKRI VEGILKRPPD EQRLYKDDQL DATA SEQUENCE LDDGKTLGEC GFTSQTARPQ APATVGLAFR AXDTFEALCI EPFSSPPELP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.627 32.600 0.046 0.000 1.302 2 D N 2.132 122.519 120.400 -0.023 0.000 2.345 2 D HA 0.478 5.119 4.640 0.001 0.000 0.247 2 D C -0.570 175.607 176.300 -0.205 0.000 1.108 2 D CA 0.070 53.965 54.000 -0.174 0.000 0.894 2 D CB 1.183 41.821 40.800 -0.270 0.000 1.203 2 D HN 0.405 nan 8.370 nan 0.000 0.430 3 V N -0.887 118.824 119.914 -0.338 0.000 2.715 3 V HA 0.715 4.835 4.120 0.001 0.000 0.310 3 V C -0.798 175.017 176.094 -0.466 0.000 1.054 3 V CA -0.891 61.288 62.300 -0.201 0.000 0.928 3 V CB 1.378 33.181 31.823 -0.034 0.000 1.007 3 V HN 0.244 nan 8.190 nan 0.000 0.437 4 F N 3.405 123.373 119.950 0.029 0.000 2.507 4 F HA 0.846 5.371 4.527 -0.004 0.000 0.325 4 F C -0.199 175.603 175.800 0.003 0.000 1.116 4 F CA -0.705 57.313 58.000 0.030 0.000 0.930 4 F CB 1.967 41.011 39.000 0.074 0.000 1.146 4 F HN 0.382 nan 8.300 nan 0.000 0.447 5 L N 3.636 124.913 121.223 0.091 0.000 2.422 5 L HA 0.588 4.928 4.340 0.001 0.000 0.264 5 L C -0.874 175.910 176.870 -0.143 0.000 0.984 5 L CA -0.840 53.963 54.840 -0.062 0.000 0.819 5 L CB 2.530 44.459 42.059 -0.216 0.000 1.330 5 L HN 0.568 nan 8.230 nan 0.000 0.410 6 M N 3.904 123.372 119.600 -0.219 0.000 2.066 6 M HA 0.469 4.950 4.480 0.001 0.000 0.340 6 M C -0.778 175.390 176.300 -0.219 0.000 1.053 6 M CA -0.347 54.719 55.300 -0.391 0.000 0.983 6 M CB 1.315 33.661 32.600 -0.423 0.000 1.520 6 M HN 0.397 nan 8.290 nan 0.000 0.428 7 I N 4.525 124.982 120.570 -0.189 0.000 2.337 7 I HA 0.284 4.455 4.170 0.001 0.000 0.291 7 I C 0.113 176.165 176.117 -0.109 0.000 1.046 7 I CA -0.175 61.047 61.300 -0.130 0.000 1.324 7 I CB 0.336 38.269 38.000 -0.112 0.000 1.409 7 I HN 0.562 nan 8.210 nan 0.000 0.494 8 R N 6.508 126.948 120.500 -0.099 0.000 2.480 8 R HA 0.628 4.968 4.340 0.001 0.000 0.306 8 R C -0.669 175.580 176.300 -0.085 0.000 0.958 8 R CA -0.896 55.151 56.100 -0.088 0.000 0.861 8 R CB 2.615 32.845 30.300 -0.117 0.000 1.171 8 R HN 0.559 nan 8.270 nan 0.000 0.445 9 R N 2.280 122.745 120.500 -0.058 0.000 2.538 9 R HA 0.203 4.543 4.340 0.001 0.000 0.292 9 R C 0.403 176.745 176.300 0.069 0.000 1.008 9 R CA -0.342 55.737 56.100 -0.035 0.000 0.896 9 R CB 0.727 30.960 30.300 -0.112 0.000 1.187 9 R HN 0.871 nan 8.270 nan 0.000 0.440 10 H N 2.615 121.660 119.070 -0.042 0.000 1.452 10 H HA -0.299 4.257 4.556 0.001 0.000 0.090 10 H C -0.473 174.851 175.328 -0.006 0.000 0.942 10 H CA 2.638 58.675 56.048 -0.017 0.000 1.901 10 H CB -0.177 29.592 29.762 0.012 0.000 2.257 10 H HN 0.623 nan 8.280 nan 0.000 0.961 11 K N 1.005 121.354 120.400 -0.085 0.000 2.576 11 K HA 0.227 4.547 4.320 0.001 0.000 0.209 11 K C -0.708 175.933 176.600 0.068 0.000 1.049 11 K CA 0.215 56.464 56.287 -0.064 0.000 1.140 11 K CB 0.946 33.389 32.500 -0.096 0.000 0.871 11 K HN 0.182 nan 8.250 nan 0.000 0.479 12 T N 0.824 115.427 114.554 0.083 0.000 2.792 12 T HA 0.273 4.623 4.350 0.001 0.000 0.280 12 T C -0.473 174.272 174.700 0.076 0.000 0.990 12 T CA -0.424 61.734 62.100 0.097 0.000 0.960 12 T CB 1.803 70.734 68.868 0.104 0.000 0.939 12 T HN -0.119 nan 8.240 nan 0.000 0.439 13 T N 3.875 118.494 114.554 0.107 0.000 2.809 13 T HA 0.524 4.874 4.350 0.001 0.000 0.284 13 T C -0.075 174.664 174.700 0.066 0.000 0.992 13 T CA -0.489 61.649 62.100 0.062 0.000 0.957 13 T CB 0.610 69.562 68.868 0.139 0.000 0.942 13 T HN 0.437 nan 8.240 nan 0.000 0.439 14 I N 3.551 124.113 120.570 -0.013 0.000 2.307 14 I HA 0.341 4.512 4.170 0.001 0.000 0.289 14 I C -0.613 175.483 176.117 -0.035 0.000 1.021 14 I CA -0.628 60.691 61.300 0.032 0.000 1.224 14 I CB 0.626 38.634 38.000 0.014 0.000 1.376 14 I HN 0.537 nan 8.210 nan 0.000 0.470 15 F N 5.077 125.056 119.950 0.048 0.000 2.413 15 F HA 0.364 4.891 4.527 -0.000 0.000 0.359 15 F C 0.754 176.585 175.800 0.051 0.000 1.122 15 F CA 0.235 58.270 58.000 0.058 0.000 1.160 15 F CB 1.142 40.178 39.000 0.060 0.000 1.146 15 F HN 0.354 nan 8.300 nan 0.000 0.514 16 T N 2.288 116.935 114.554 0.156 0.000 2.812 16 T HA 0.550 4.900 4.350 0.001 0.000 0.294 16 T C -1.802 172.919 174.700 0.034 0.000 1.159 16 T CA -0.732 61.419 62.100 0.085 0.000 1.008 16 T CB 1.443 70.315 68.868 0.006 0.000 1.289 16 T HN 0.597 nan 8.240 nan 0.000 0.514 17 D N 0.075 120.437 120.400 -0.064 0.000 2.581 17 D HA 0.808 5.449 4.640 0.001 0.000 0.232 17 D C -0.696 175.460 176.300 -0.240 0.000 1.143 17 D CA -0.798 53.041 54.000 -0.269 0.000 0.881 17 D CB 1.842 42.359 40.800 -0.471 0.000 1.500 17 D HN 0.772 nan 8.370 nan 0.000 0.458 18 A N 0.219 122.860 122.820 -0.298 0.000 2.534 18 A HA 0.693 5.014 4.320 0.001 0.000 0.300 18 A C -1.284 176.183 177.584 -0.196 0.000 1.223 18 A CA -1.055 50.862 52.037 -0.199 0.000 0.666 18 A CB 1.225 20.124 19.000 -0.168 0.000 1.316 18 A HN 0.461 nan 8.150 nan 0.000 0.468 19 K N 0.156 120.485 120.400 -0.118 0.000 2.118 19 K HA 0.351 4.672 4.320 0.001 0.000 0.254 19 K C 0.079 176.650 176.600 -0.048 0.000 0.961 19 K CA -0.528 55.710 56.287 -0.081 0.000 0.876 19 K CB 1.557 34.028 32.500 -0.047 0.000 1.077 19 K HN 0.730 nan 8.250 nan 0.000 0.440 20 E N 0.555 120.745 120.200 -0.017 0.000 2.171 20 E HA -0.191 4.159 4.350 0.001 0.000 0.197 20 E C 1.456 178.069 176.600 0.023 0.000 0.997 20 E CA 1.815 58.229 56.400 0.023 0.000 0.810 20 E CB 0.047 29.767 29.700 0.034 0.000 0.738 20 E HN 0.600 nan 8.360 nan 0.000 0.467 21 S N -0.068 115.637 115.700 0.008 0.000 2.562 21 S HA 0.069 4.539 4.470 0.001 0.000 0.221 21 S C 0.820 175.426 174.600 0.009 0.000 0.975 21 S CA -0.410 57.797 58.200 0.011 0.000 0.918 21 S CB 0.309 63.512 63.200 0.006 0.000 0.772 21 S HN -0.105 nan 8.310 nan 0.000 0.531 22 S N 3.532 119.231 115.700 -0.001 0.000 2.549 22 S HA 0.318 4.789 4.470 0.001 0.000 0.283 22 S C 0.685 175.297 174.600 0.020 0.000 1.320 22 S CA -0.240 57.960 58.200 0.000 0.000 1.058 22 S CB 0.667 63.849 63.200 -0.030 0.000 0.882 22 S HN 0.697 nan 8.310 nan 0.000 0.498 23 T N -0.245 114.334 114.554 0.041 0.000 2.868 23 T HA 0.238 4.589 4.350 0.001 0.000 0.292 23 T C 1.460 176.197 174.700 0.062 0.000 1.028 23 T CA -0.931 61.207 62.100 0.064 0.000 1.059 23 T CB 0.556 69.481 68.868 0.093 0.000 0.991 23 T HN 0.215 nan 8.240 nan 0.000 0.531 24 V N 1.225 121.178 119.914 0.066 0.000 2.380 24 V HA -0.117 4.004 4.120 0.001 0.000 0.251 24 V C 2.015 178.143 176.094 0.057 0.000 1.063 24 V CA 1.942 64.267 62.300 0.041 0.000 1.055 24 V CB -1.277 30.571 31.823 0.042 0.000 0.657 24 V HN 0.894 nan 8.190 nan 0.000 0.455 25 F N 1.183 121.120 119.950 -0.022 0.000 2.126 25 F HA -0.203 4.324 4.527 -0.000 0.000 0.299 25 F C 2.383 178.174 175.800 -0.014 0.000 1.096 25 F CA 2.147 60.138 58.000 -0.014 0.000 1.255 25 F CB -0.159 38.836 39.000 -0.008 0.000 0.997 25 F HN 0.215 nan 8.300 nan 0.000 0.479 26 E N 0.211 120.479 120.200 0.113 0.000 2.110 26 E HA -0.231 4.119 4.350 0.001 0.000 0.193 26 E C 2.402 178.953 176.600 -0.083 0.000 0.988 26 E CA 1.236 57.646 56.400 0.017 0.000 0.804 26 E CB -0.332 29.399 29.700 0.051 0.000 0.745 26 E HN 0.455 nan 8.360 nan 0.000 0.458 27 L N 0.911 122.081 121.223 -0.090 0.000 2.046 27 L HA -0.214 4.127 4.340 0.001 0.000 0.208 27 L C 2.257 179.045 176.870 -0.137 0.000 1.077 27 L CA 1.376 56.145 54.840 -0.118 0.000 0.747 27 L CB -0.200 41.779 42.059 -0.133 0.000 0.896 27 L HN 0.110 nan 8.230 nan 0.000 0.432 28 K N -0.814 119.474 120.400 -0.186 0.000 2.147 28 K HA -0.141 4.179 4.320 0.001 0.000 0.205 28 K C 2.153 178.618 176.600 -0.224 0.000 1.049 28 K CA 0.751 56.914 56.287 -0.207 0.000 0.936 28 K CB 0.023 32.350 32.500 -0.288 0.000 0.722 28 K HN 0.257 nan 8.250 nan 0.000 0.446 29 R N 0.757 121.086 120.500 -0.285 0.000 2.066 29 R HA -0.040 4.300 4.340 0.001 0.000 0.232 29 R C 2.306 178.547 176.300 -0.099 0.000 1.131 29 R CA 1.038 57.016 56.100 -0.203 0.000 0.955 29 R CB -0.628 29.564 30.300 -0.180 0.000 0.851 29 R HN 0.226 nan 8.270 nan 0.000 0.432 30 I N 0.636 121.156 120.570 -0.084 0.000 2.151 30 I HA -0.306 3.865 4.170 0.001 0.000 0.243 30 I C 2.413 178.513 176.117 -0.029 0.000 1.080 30 I CA 1.403 62.674 61.300 -0.049 0.000 1.339 30 I CB -0.415 37.552 38.000 -0.055 0.000 1.039 30 I HN -0.097 nan 8.210 nan 0.000 0.409 31 V N 0.523 120.418 119.914 -0.032 0.000 2.343 31 V HA -0.307 3.814 4.120 0.001 0.000 0.247 31 V C 2.482 178.603 176.094 0.046 0.000 1.051 31 V CA 2.186 64.496 62.300 0.015 0.000 1.036 31 V CB -0.741 31.093 31.823 0.018 0.000 0.654 31 V HN 0.524 nan 8.190 nan 0.000 0.451 32 E N 0.606 120.811 120.200 0.008 0.000 2.085 32 E HA -0.207 4.144 4.350 0.001 0.000 0.194 32 E C 2.262 178.862 176.600 0.001 0.000 0.994 32 E CA 1.490 57.891 56.400 0.002 0.000 0.801 32 E CB -0.453 29.223 29.700 -0.040 0.000 0.743 32 E HN 0.581 nan 8.360 nan 0.000 0.453 33 G N 0.625 109.422 108.800 -0.005 0.000 2.432 33 G HA2 -0.190 3.770 3.960 0.001 0.000 0.219 33 G HA3 -0.190 3.770 3.960 0.001 0.000 0.219 33 G C 1.500 176.408 174.900 0.014 0.000 1.135 33 G CA 0.835 45.936 45.100 0.001 0.000 0.767 33 G HN 0.257 nan 8.290 nan 0.000 0.550 34 I N -0.488 120.097 120.570 0.026 0.000 2.556 34 I HA 0.159 4.329 4.170 0.001 0.000 0.251 34 I C 2.080 178.229 176.117 0.052 0.000 1.105 34 I CA 0.561 61.885 61.300 0.040 0.000 1.436 34 I CB 0.104 38.133 38.000 0.048 0.000 1.139 34 I HN 0.019 nan 8.210 nan 0.000 0.438 35 L N 0.226 121.495 121.223 0.076 0.000 2.640 35 L HA 0.183 4.524 4.340 0.001 0.000 0.230 35 L C 0.162 177.039 176.870 0.011 0.000 1.123 35 L CA -0.068 54.828 54.840 0.094 0.000 0.900 35 L CB 0.128 42.337 42.059 0.250 0.000 1.146 35 L HN 0.105 nan 8.230 nan 0.000 0.484 36 K N 1.078 121.476 120.400 -0.002 0.000 3.117 36 K HA -0.136 4.184 4.320 0.001 0.000 0.269 36 K C -0.558 175.986 176.600 -0.094 0.000 1.098 36 K CA 0.733 56.995 56.287 -0.041 0.000 0.785 36 K CB -1.595 30.881 32.500 -0.041 0.000 1.242 36 K HN 0.307 nan 8.250 nan 0.000 0.491 37 R N 0.169 120.615 120.500 -0.090 0.000 2.476 37 R HA 0.350 4.691 4.340 0.001 0.000 0.305 37 R C -2.372 173.919 176.300 -0.014 0.000 0.965 37 R CA -1.912 54.107 56.100 -0.135 0.000 0.867 37 R CB 1.938 32.003 30.300 -0.393 0.000 1.176 37 R HN -0.085 nan 8.270 nan 0.000 0.447 38 P HA 0.151 nan 4.420 nan 0.000 0.272 38 P C -2.056 175.256 177.300 0.021 0.000 1.240 38 P CA -1.296 61.801 63.100 -0.005 0.000 0.791 38 P CB 0.502 32.206 31.700 0.005 0.000 0.978 39 P HA -0.195 nan 4.420 nan 0.000 0.216 39 P C 1.111 178.466 177.300 0.093 0.000 1.150 39 P CA 1.728 64.786 63.100 -0.070 0.000 0.843 39 P CB -0.310 31.186 31.700 -0.339 0.000 0.787 40 D N -0.478 120.003 120.400 0.134 0.000 2.371 40 D HA -0.139 4.502 4.640 0.001 0.000 0.221 40 D C 0.934 177.369 176.300 0.225 0.000 0.986 40 D CA 0.770 54.879 54.000 0.182 0.000 0.899 40 D CB -0.440 40.447 40.800 0.144 0.000 0.902 40 D HN 0.290 nan 8.370 nan 0.000 0.530 41 E N -0.158 120.157 120.200 0.191 0.000 2.476 41 E HA 0.106 4.457 4.350 0.001 0.000 0.196 41 E C 0.009 176.895 176.600 0.476 0.000 1.029 41 E CA -0.054 56.456 56.400 0.183 0.000 0.896 41 E CB 0.498 30.216 29.700 0.030 0.000 1.012 41 E HN 0.409 nan 8.360 nan 0.000 0.475 42 Q N 0.543 120.641 119.800 0.497 0.000 2.365 42 Q HA 0.507 4.848 4.340 0.001 0.000 0.269 42 Q C -0.609 175.491 176.000 0.168 0.000 1.061 42 Q CA -0.608 55.449 55.803 0.423 0.000 0.816 42 Q CB 2.578 31.443 28.738 0.212 0.000 1.325 42 Q HN -0.077 nan 8.270 nan 0.000 0.446 43 R N 1.462 121.935 120.500 -0.047 0.000 2.562 43 R HA 0.593 4.934 4.340 0.001 0.000 0.298 43 R C -1.030 175.142 176.300 -0.213 0.000 0.961 43 R CA -0.576 55.320 56.100 -0.341 0.000 0.881 43 R CB 1.431 31.349 30.300 -0.637 0.000 1.159 43 R HN 0.452 nan 8.270 nan 0.000 0.450 44 L N 3.199 124.255 121.223 -0.279 0.000 2.334 44 L HA 0.547 4.888 4.340 0.001 0.000 0.276 44 L C -1.095 175.601 176.870 -0.289 0.000 1.014 44 L CA -0.896 53.844 54.840 -0.165 0.000 0.815 44 L CB 1.151 43.152 42.059 -0.097 0.000 1.268 44 L HN 0.496 nan 8.230 nan 0.000 0.428 45 Y N 1.379 121.658 120.300 -0.035 0.000 2.462 45 Y HA 0.500 5.050 4.550 -0.001 0.000 0.346 45 Y C -0.187 175.737 175.900 0.040 0.000 0.976 45 Y CA -0.790 57.301 58.100 -0.015 0.000 1.044 45 Y CB 2.205 40.641 38.460 -0.041 0.000 1.230 45 Y HN 0.360 nan 8.280 nan 0.000 0.455 46 K N 2.174 122.687 120.400 0.188 0.000 2.397 46 K HA 0.233 4.553 4.320 0.001 0.000 0.253 46 K C -1.152 175.483 176.600 0.059 0.000 0.932 46 K CA -0.459 55.901 56.287 0.122 0.000 0.795 46 K CB 1.043 33.561 32.500 0.030 0.000 1.159 46 K HN 0.834 nan 8.250 nan 0.000 0.424 47 D N 3.757 124.175 120.400 0.030 0.000 2.689 47 D HA -0.197 4.443 4.640 0.001 0.000 0.237 47 D C -0.696 175.615 176.300 0.019 0.000 1.148 47 D CA 1.374 55.375 54.000 0.002 0.000 0.656 47 D CB -0.626 40.157 40.800 -0.029 0.000 1.050 47 D HN 0.897 nan 8.370 nan 0.000 0.426 48 D N -1.218 119.204 120.400 0.036 0.000 3.059 48 D HA -0.225 4.415 4.640 0.001 0.000 0.220 48 D C 0.048 176.444 176.300 0.160 0.000 1.169 48 D CA 1.121 55.136 54.000 0.025 0.000 0.902 48 D CB -1.008 39.769 40.800 -0.038 0.000 1.116 48 D HN 0.594 nan 8.370 nan 0.000 0.417 49 Q N -0.014 119.910 119.800 0.207 0.000 2.331 49 Q HA 0.580 4.921 4.340 0.001 0.000 0.267 49 Q C 0.168 176.228 176.000 0.099 0.000 1.006 49 Q CA -0.651 55.241 55.803 0.149 0.000 0.818 49 Q CB 2.613 31.377 28.738 0.044 0.000 1.276 49 Q HN 0.197 nan 8.270 nan 0.000 0.450 50 L N 3.559 124.752 121.223 -0.050 0.000 2.453 50 L HA 0.191 4.532 4.340 0.001 0.000 0.272 50 L C -0.804 175.924 176.870 -0.237 0.000 1.182 50 L CA -0.053 54.535 54.840 -0.420 0.000 0.858 50 L CB 0.430 42.264 42.059 -0.374 0.000 1.120 50 L HN 0.507 nan 8.230 nan 0.000 0.474 51 L N 4.107 125.173 121.223 -0.261 0.000 2.276 51 L HA 0.242 4.582 4.340 0.001 0.000 0.286 51 L C 0.083 176.891 176.870 -0.103 0.000 1.061 51 L CA -0.589 54.182 54.840 -0.114 0.000 0.807 51 L CB 1.163 43.199 42.059 -0.038 0.000 1.177 51 L HN 0.533 nan 8.230 nan 0.000 0.429 52 D N 2.342 122.710 120.400 -0.053 0.000 2.383 52 D HA -0.044 4.597 4.640 0.001 0.000 0.252 52 D C 0.639 176.942 176.300 0.005 0.000 1.166 52 D CA -0.053 53.929 54.000 -0.030 0.000 0.879 52 D CB 1.277 42.066 40.800 -0.019 0.000 1.164 52 D HN 0.465 nan 8.370 nan 0.000 0.462 53 D N 2.758 123.174 120.400 0.026 0.000 2.149 53 D HA -0.118 4.522 4.640 0.001 0.000 0.198 53 D C 1.743 178.096 176.300 0.089 0.000 0.990 53 D CA 1.120 55.178 54.000 0.097 0.000 0.839 53 D CB -0.032 40.862 40.800 0.156 0.000 0.948 53 D HN 0.657 nan 8.370 nan 0.000 0.460 54 G N -0.144 108.676 108.800 0.032 0.000 2.880 54 G HA2 -0.080 3.881 3.960 0.001 0.000 0.209 54 G HA3 -0.080 3.881 3.960 0.001 0.000 0.209 54 G C 0.721 175.631 174.900 0.017 0.000 1.157 54 G CA -0.034 45.071 45.100 0.009 0.000 0.779 54 G HN 0.062 nan 8.290 nan 0.000 0.539 55 K N 1.687 122.103 120.400 0.026 0.000 2.144 55 K HA 0.253 4.574 4.320 0.001 0.000 0.270 55 K C 0.626 177.252 176.600 0.043 0.000 1.005 55 K CA -0.215 56.089 56.287 0.028 0.000 0.932 55 K CB 1.167 33.683 32.500 0.026 0.000 1.021 55 K HN 0.211 nan 8.250 nan 0.000 0.462 56 T N -0.894 113.684 114.554 0.040 0.000 2.856 56 T HA 0.121 4.471 4.350 0.001 0.000 0.306 56 T C 1.780 176.530 174.700 0.084 0.000 1.062 56 T CA -0.483 61.647 62.100 0.049 0.000 1.083 56 T CB 0.418 69.309 68.868 0.037 0.000 0.984 56 T HN 0.461 nan 8.240 nan 0.000 0.542 57 L N 1.697 122.979 121.223 0.098 0.000 2.083 57 L HA 0.060 4.401 4.340 0.001 0.000 0.209 57 L C 3.014 180.032 176.870 0.247 0.000 1.083 57 L CA 1.536 56.501 54.840 0.208 0.000 0.752 57 L CB -1.179 40.940 42.059 0.101 0.000 0.899 57 L HN 1.004 nan 8.230 nan 0.000 0.433 58 G N -0.237 108.642 108.800 0.131 0.000 2.418 58 G HA2 -0.230 3.731 3.960 0.001 0.000 0.217 58 G HA3 -0.230 3.731 3.960 0.001 0.000 0.217 58 G C 1.408 176.336 174.900 0.046 0.000 1.158 58 G CA 0.461 45.613 45.100 0.087 0.000 0.771 58 G HN 0.408 nan 8.290 nan 0.000 0.545 59 E N -0.606 119.619 120.200 0.042 0.000 2.204 59 E HA -0.095 4.255 4.350 0.001 0.000 0.195 59 E C 2.184 178.785 176.600 0.000 0.000 0.990 59 E CA 0.753 57.163 56.400 0.017 0.000 0.821 59 E CB -0.150 29.561 29.700 0.018 0.000 0.750 59 E HN 0.427 nan 8.360 nan 0.000 0.477 60 C N -0.153 119.163 119.300 0.027 0.000 2.576 60 C HA 0.220 4.680 4.460 0.001 0.000 0.267 60 C C 1.682 176.532 174.990 -0.232 0.000 1.364 60 C CA 0.474 59.476 59.018 -0.027 0.000 1.723 60 C CB -0.840 26.977 27.740 0.127 0.000 1.778 60 C HN 0.711 nan 8.230 nan 0.000 0.572 61 G N -0.169 108.515 108.800 -0.193 0.000 2.163 61 G HA2 -0.212 3.749 3.960 0.001 0.000 0.213 61 G HA3 -0.212 3.749 3.960 0.001 0.000 0.213 61 G C -0.165 174.519 174.900 -0.360 0.000 0.991 61 G CA -0.512 44.416 45.100 -0.286 0.000 0.653 61 G HN 0.411 nan 8.290 nan 0.000 0.518 62 F N 2.851 122.802 119.950 0.002 0.000 2.368 62 F HA 0.576 5.106 4.527 0.006 0.000 0.362 62 F C 1.113 176.919 175.800 0.010 0.000 1.137 62 F CA 0.175 58.179 58.000 0.007 0.000 1.161 62 F CB 1.027 40.025 39.000 -0.003 0.000 1.265 62 F HN 0.230 nan 8.300 nan 0.000 0.530 63 T N -1.983 112.664 114.554 0.155 0.000 2.910 63 T HA 0.311 4.661 4.350 0.001 0.000 0.287 63 T C 1.097 175.870 174.700 0.123 0.000 1.050 63 T CA -0.724 61.440 62.100 0.108 0.000 1.011 63 T CB 1.594 70.498 68.868 0.060 0.000 1.195 63 T HN 0.222 nan 8.240 nan 0.000 0.540 64 S N 0.105 115.867 115.700 0.104 0.000 2.419 64 S HA -0.113 4.357 4.470 0.001 0.000 0.235 64 S C 1.887 176.556 174.600 0.115 0.000 1.019 64 S CA 1.305 59.580 58.200 0.125 0.000 0.982 64 S CB -0.445 62.816 63.200 0.103 0.000 0.789 64 S HN 0.700 nan 8.310 nan 0.000 0.490 65 Q N -0.162 119.688 119.800 0.083 0.000 2.389 65 Q HA 0.159 4.499 4.340 0.001 0.000 0.204 65 Q C 2.003 178.045 176.000 0.069 0.000 0.944 65 Q CA 0.899 56.742 55.803 0.065 0.000 0.908 65 Q CB -0.242 28.522 28.738 0.043 0.000 1.002 65 Q HN 0.314 nan 8.270 nan 0.000 0.493 66 T N -1.044 113.562 114.554 0.086 0.000 3.000 66 T HA 0.392 4.742 4.350 0.001 0.000 0.248 66 T C 0.094 174.877 174.700 0.138 0.000 1.034 66 T CA 0.591 62.740 62.100 0.082 0.000 1.060 66 T CB 0.396 69.293 68.868 0.049 0.000 0.983 66 T HN 0.113 nan 8.240 nan 0.000 0.482 67 A N 2.009 124.942 122.820 0.188 0.000 3.030 67 A HA 0.676 4.996 4.320 0.001 0.000 0.335 67 A C -0.401 177.367 177.584 0.307 0.000 1.089 67 A CA -0.730 51.457 52.037 0.250 0.000 0.807 67 A CB 0.248 19.428 19.000 0.300 0.000 1.099 67 A HN 0.235 nan 8.150 nan 0.000 0.474 68 R N 1.372 122.002 120.500 0.217 0.000 2.643 68 R HA 0.550 4.891 4.340 0.001 0.000 0.272 68 R C -2.082 174.196 176.300 -0.037 0.000 0.995 68 R CA -1.970 54.209 56.100 0.132 0.000 1.032 68 R CB 0.492 30.824 30.300 0.053 0.000 1.126 68 R HN 0.169 nan 8.270 nan 0.000 0.505 69 P HA -0.178 nan 4.420 nan 0.000 0.215 69 P C 0.352 177.539 177.300 -0.189 0.000 1.153 69 P CA 1.256 64.001 63.100 -0.591 0.000 0.853 69 P CB 0.288 31.487 31.700 -0.834 0.000 0.788 70 Q N -0.413 119.311 119.800 -0.126 0.000 2.224 70 Q HA 0.083 4.424 4.340 0.001 0.000 0.203 70 Q C 0.957 176.966 176.000 0.016 0.000 0.970 70 Q CA 1.329 57.104 55.803 -0.047 0.000 0.865 70 Q CB -0.525 28.191 28.738 -0.037 0.000 0.922 70 Q HN 0.167 nan 8.270 nan 0.000 0.445 71 A N 0.770 123.614 122.820 0.040 0.000 3.300 71 A HA 0.388 4.708 4.320 0.001 0.000 0.300 71 A C -2.688 174.966 177.584 0.118 0.000 1.099 71 A CA -1.245 50.841 52.037 0.081 0.000 0.846 71 A CB 0.495 19.532 19.000 0.061 0.000 1.255 71 A HN -0.033 nan 8.150 nan 0.000 0.519 72 P HA 0.435 nan 4.420 nan 0.000 0.274 72 P C 0.123 177.511 177.300 0.147 0.000 1.246 72 P CA 0.052 63.260 63.100 0.181 0.000 0.795 72 P CB 1.141 32.960 31.700 0.199 0.000 1.006 73 A N 1.409 124.334 122.820 0.175 0.000 2.304 73 A HA 0.498 4.819 4.320 0.001 0.000 0.301 73 A C 0.218 177.890 177.584 0.146 0.000 1.132 73 A CA -0.246 51.917 52.037 0.210 0.000 0.819 73 A CB -0.232 19.016 19.000 0.414 0.000 1.094 73 A HN 0.480 nan 8.150 nan 0.000 0.492 74 T N 1.441 116.073 114.554 0.130 0.000 2.856 74 T HA 0.469 4.819 4.350 0.001 0.000 0.292 74 T C -0.188 174.592 174.700 0.133 0.000 0.980 74 T CA -0.085 62.050 62.100 0.059 0.000 1.091 74 T CB 0.773 69.645 68.868 0.006 0.000 0.936 74 T HN 0.423 nan 8.240 nan 0.000 0.503 75 V N 2.641 122.574 119.914 0.031 0.000 2.448 75 V HA 0.638 4.758 4.120 0.001 0.000 0.295 75 V C 0.791 176.891 176.094 0.010 0.000 1.025 75 V CA -1.018 61.314 62.300 0.053 0.000 0.859 75 V CB 1.691 33.468 31.823 -0.076 0.000 0.988 75 V HN 1.023 nan 8.190 nan 0.000 0.431 76 G N 3.438 112.274 108.800 0.059 0.000 2.415 76 G HA2 0.558 4.519 3.960 0.001 0.000 0.269 76 G HA3 0.558 4.519 3.960 0.001 0.000 0.269 76 G C -1.123 173.804 174.900 0.046 0.000 1.209 76 G CA -0.270 44.848 45.100 0.030 0.000 0.835 76 G HN 0.632 nan 8.290 nan 0.000 0.534 77 L N 1.969 123.167 121.223 -0.041 0.000 2.381 77 L HA 0.827 5.168 4.340 0.001 0.000 0.274 77 L C -0.128 176.647 176.870 -0.159 0.000 0.988 77 L CA -0.788 53.976 54.840 -0.126 0.000 0.824 77 L CB 1.722 43.624 42.059 -0.263 0.000 1.263 77 L HN 0.719 nan 8.230 nan 0.000 0.410 78 A N 4.238 127.020 122.820 -0.063 0.000 2.343 78 A HA 0.802 5.123 4.320 0.001 0.000 0.316 78 A C -1.350 176.338 177.584 0.174 0.000 1.104 78 A CA -0.362 51.704 52.037 0.049 0.000 0.768 78 A CB 0.601 19.731 19.000 0.217 0.000 1.213 78 A HN 0.526 nan 8.150 nan 0.000 0.456 79 F N 0.699 120.809 119.950 0.267 0.000 2.432 79 F HA 0.526 5.055 4.527 0.002 0.000 0.329 79 F C 1.066 176.937 175.800 0.118 0.000 1.076 79 F CA -0.807 57.323 58.000 0.216 0.000 1.018 79 F CB 1.403 40.451 39.000 0.080 0.000 1.201 79 F HN 0.614 nan 8.300 nan 0.000 0.489 80 R N 1.660 122.161 120.500 0.001 0.000 2.316 80 R HA 0.552 4.893 4.340 0.001 0.000 0.314 80 R C -0.183 176.001 176.300 -0.193 0.000 1.069 80 R CA -0.270 55.505 56.100 -0.542 0.000 0.959 80 R CB 0.404 30.235 30.300 -0.781 0.000 0.987 80 R HN 0.816 nan 8.270 nan 0.000 0.446 84 T N 0.920 115.403 114.554 -0.118 0.000 2.856 84 T HA 0.553 4.904 4.350 0.001 0.000 0.283 84 T C -0.539 174.106 174.700 -0.092 0.000 1.008 84 T CA -0.411 61.653 62.100 -0.061 0.000 0.997 84 T CB 1.169 70.043 68.868 0.011 0.000 0.992 84 T HN -0.184 nan 8.240 nan 0.000 0.454 85 F N 3.284 123.271 119.950 0.062 0.000 2.456 85 F HA 0.195 4.723 4.527 0.002 0.000 0.358 85 F C 1.454 177.294 175.800 0.068 0.000 1.095 85 F CA -0.770 57.279 58.000 0.082 0.000 1.216 85 F CB 0.513 39.573 39.000 0.100 0.000 1.125 85 F HN 0.556 nan 8.300 nan 0.000 0.549 86 E N 2.599 122.951 120.200 0.254 0.000 2.408 86 E HA 0.423 4.773 4.350 0.001 0.000 0.259 86 E C -0.398 176.287 176.600 0.141 0.000 1.110 86 E CA -0.787 55.705 56.400 0.154 0.000 0.929 86 E CB 0.761 30.532 29.700 0.118 0.000 0.971 86 E HN 0.609 nan 8.360 nan 0.000 0.438 87 A N 2.391 125.246 122.820 0.059 0.000 2.386 87 A HA 0.155 4.475 4.320 0.001 0.000 0.248 87 A C -0.015 177.531 177.584 -0.064 0.000 1.082 87 A CA -0.648 51.379 52.037 -0.016 0.000 0.789 87 A CB 0.268 19.247 19.000 -0.035 0.000 1.025 87 A HN 0.600 nan 8.150 nan 0.000 0.490 88 L N 1.775 122.877 121.223 -0.201 0.000 2.654 88 L HA 0.148 4.488 4.340 0.001 0.000 0.271 88 L C 0.003 176.804 176.870 -0.116 0.000 1.169 88 L CA 0.349 55.057 54.840 -0.220 0.000 0.947 88 L CB -0.258 41.538 42.059 -0.439 0.000 1.232 88 L HN 0.637 nan 8.230 nan 0.000 0.486 89 C N 7.553 126.822 119.300 -0.052 0.000 2.271 89 C HA 0.617 5.078 4.460 0.001 0.000 0.323 89 C C -0.102 174.894 174.990 0.009 0.000 1.245 89 C CA -0.857 58.162 59.018 0.002 0.000 1.548 89 C CB -1.063 26.711 27.740 0.057 0.000 2.214 89 C HN 0.739 nan 8.230 nan 0.000 0.477 90 I N 4.681 125.230 120.570 -0.036 0.000 2.466 90 I HA 0.355 4.526 4.170 0.001 0.000 0.289 90 I C -0.418 175.628 176.117 -0.118 0.000 1.026 90 I CA -0.317 60.933 61.300 -0.082 0.000 1.078 90 I CB 1.841 39.766 38.000 -0.125 0.000 1.249 90 I HN 0.517 nan 8.210 nan 0.000 0.429 91 E N 8.262 128.355 120.200 -0.178 0.000 2.249 91 E HA 0.395 4.745 4.350 0.001 0.000 0.280 91 E C -2.306 174.151 176.600 -0.237 0.000 1.016 91 E CA -1.655 54.618 56.400 -0.212 0.000 0.830 91 E CB 0.965 30.461 29.700 -0.341 0.000 1.081 91 E HN 0.228 nan 8.360 nan 0.000 0.395 92 P HA 0.097 nan 4.420 nan 0.000 0.274 92 P C -0.633 176.584 177.300 -0.138 0.000 1.231 92 P CA -0.247 62.719 63.100 -0.224 0.000 0.790 92 P CB 0.386 32.020 31.700 -0.112 0.000 0.951 93 F N -0.086 119.852 119.950 -0.021 0.000 2.485 93 F HA 0.068 4.595 4.527 -0.001 0.000 0.327 93 F C 1.768 177.562 175.800 -0.009 0.000 1.203 93 F CA -0.410 57.584 58.000 -0.009 0.000 1.295 93 F CB -0.635 38.370 39.000 0.009 0.000 1.191 93 F HN 0.268 nan 8.300 nan 0.000 0.588 94 S N -0.173 115.654 115.700 0.212 0.000 2.563 94 S HA 0.095 4.565 4.470 0.001 0.000 0.284 94 S C 0.104 174.762 174.600 0.096 0.000 1.331 94 S CA -0.852 57.412 58.200 0.106 0.000 1.047 94 S CB 0.697 63.937 63.200 0.067 0.000 0.859 94 S HN 0.628 nan 8.310 nan 0.000 0.514 95 S N 3.129 118.865 115.700 0.060 0.000 2.481 95 S HA 0.339 4.810 4.470 0.001 0.000 0.276 95 S C -1.976 172.647 174.600 0.038 0.000 1.247 95 S CA -1.396 56.833 58.200 0.048 0.000 1.053 95 S CB -0.573 62.646 63.200 0.031 0.000 0.925 95 S HN 0.703 nan 8.310 nan 0.000 0.491 96 P HA 0.256 nan 4.420 nan 0.000 0.266 96 P C -2.372 174.939 177.300 0.019 0.000 1.195 96 P CA -0.933 62.183 63.100 0.026 0.000 0.768 96 P CB -0.713 31.004 31.700 0.028 0.000 0.838 97 P HA 0.244 nan 4.420 nan 0.000 0.274 97 P C -0.218 177.087 177.300 0.009 0.000 1.260 97 P CA -0.171 62.934 63.100 0.009 0.000 0.793 97 P CB 0.631 32.335 31.700 0.006 0.000 1.048 98 E N -0.517 119.688 120.200 0.007 0.000 2.222 98 E HA 0.418 4.769 4.350 0.001 0.000 0.267 98 E C -0.450 176.153 176.600 0.004 0.000 0.963 98 E CA -0.769 55.635 56.400 0.006 0.000 0.837 98 E CB 0.801 30.505 29.700 0.006 0.000 1.183 98 E HN 0.252 nan 8.360 nan 0.000 0.403 99 L N 2.124 123.349 121.223 0.004 0.000 2.490 99 L HA 0.414 4.754 4.340 0.001 0.000 0.245 99 L C -1.490 175.382 176.870 0.002 0.000 1.185 99 L CA -1.434 53.408 54.840 0.003 0.000 0.813 99 L CB -0.193 41.867 42.059 0.002 0.000 1.233 99 L HN 0.596 nan 8.230 nan 0.000 0.489 100 P HA 0.000 nan 4.420 nan 0.000 0.216 100 P CA 0.000 63.101 63.100 0.001 0.000 0.800 100 P CB 0.000 31.700 31.700 0.001 0.000 0.726