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 1brk_1_B DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTSGF RNSDRILYSS DWLAYKTTDH DATA SEQUENCE YQTFTKIR 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 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.045 176.094 -0.082 0.000 1.182 3 V CA 0.000 62.243 62.300 -0.095 0.000 1.235 3 V CB 0.000 nan 31.823 nan 0.000 1.184 4 I N 2.927 123.441 120.570 -0.093 0.000 2.330 4 I HA 0.461 4.631 4.170 -0.000 0.000 0.286 4 I C 0.049 176.159 176.117 -0.011 0.000 1.025 4 I CA -0.392 60.878 61.300 -0.049 0.000 1.197 4 I CB 1.376 39.334 38.000 -0.071 0.000 1.358 4 I HN 0.812 nan 8.210 nan 0.000 0.467 5 N N 3.445 122.133 118.700 -0.020 0.000 2.387 5 N HA 0.046 4.786 4.740 -0.000 0.000 0.259 5 N C -0.165 175.314 175.510 -0.052 0.000 1.369 5 N CA -0.448 52.599 53.050 -0.005 0.000 0.867 5 N CB 0.237 38.679 38.487 -0.076 0.000 1.341 5 N HN 0.468 nan 8.380 nan 0.000 0.495 6 T N -3.562 110.969 114.554 -0.037 0.000 2.944 6 T HA 0.466 4.816 4.350 -0.000 0.000 0.284 6 T C 0.907 175.580 174.700 -0.045 0.000 1.010 6 T CA -0.616 61.442 62.100 -0.069 0.000 1.025 6 T CB 0.671 69.546 68.868 0.012 0.000 1.079 6 T HN -0.141 nan 8.240 nan 0.000 0.516 7 F N 0.794 120.780 119.950 0.060 0.000 2.065 7 F HA -0.080 4.447 4.527 -0.000 0.000 0.298 7 F C 2.450 178.284 175.800 0.057 0.000 1.112 7 F CA 1.741 59.779 58.000 0.063 0.000 1.212 7 F CB -0.515 38.518 39.000 0.055 0.000 0.975 7 F HN 0.641 nan 8.300 nan 0.000 0.476 8 D N -0.529 120.011 120.400 0.234 0.000 2.123 8 D HA -0.088 4.552 4.640 -0.000 0.000 0.200 8 D C 2.494 178.859 176.300 0.108 0.000 0.976 8 D CA 1.437 55.523 54.000 0.144 0.000 0.831 8 D CB -0.718 40.146 40.800 0.108 0.000 0.974 8 D HN 0.375 nan 8.370 nan 0.000 0.469 9 G N 1.132 109.987 108.800 0.093 0.000 2.418 9 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.217 9 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.217 9 G C 1.888 176.849 174.900 0.102 0.000 1.158 9 G CA 0.591 45.742 45.100 0.086 0.000 0.771 9 G HN 0.191 nan 8.290 nan 0.000 0.545 10 V N 1.451 121.412 119.914 0.078 0.000 2.379 10 V HA -0.042 4.078 4.120 -0.000 0.000 0.245 10 V C 3.294 179.427 176.094 0.065 0.000 1.044 10 V CA 1.817 64.146 62.300 0.049 0.000 1.036 10 V CB -0.836 30.981 31.823 -0.011 0.000 0.664 10 V HN 0.450 nan 8.190 nan 0.000 0.453 11 A N -0.029 122.850 122.820 0.098 0.000 1.933 11 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 11 A C 1.963 179.582 177.584 0.059 0.000 1.175 11 A CA 2.050 54.147 52.037 0.101 0.000 0.628 11 A CB -0.538 18.547 19.000 0.142 0.000 0.814 11 A HN 0.535 nan 8.150 nan 0.000 0.444 12 D N -1.991 118.444 120.400 0.058 0.000 2.149 12 D HA -0.088 4.552 4.640 -0.000 0.000 0.201 12 D C 1.650 177.922 176.300 -0.046 0.000 0.972 12 D CA 1.133 55.132 54.000 -0.001 0.000 0.835 12 D CB -0.407 40.404 40.800 0.017 0.000 0.966 12 D HN 0.576 nan 8.370 nan 0.000 0.476 13 Y N 1.420 121.678 120.300 -0.071 0.000 2.145 13 Y HA -0.153 4.397 4.550 -0.000 0.000 0.286 13 Y C 2.220 178.024 175.900 -0.160 0.000 1.145 13 Y CA 1.271 59.347 58.100 -0.041 0.000 1.148 13 Y CB -0.339 38.142 38.460 0.035 0.000 0.981 13 Y HN -0.103 nan 8.280 nan 0.000 0.507 14 L N -0.107 121.127 121.223 0.019 0.000 2.012 14 L HA -0.323 4.017 4.340 -0.000 0.000 0.210 14 L C 2.526 179.072 176.870 -0.541 0.000 1.073 14 L CA 1.860 56.602 54.840 -0.164 0.000 0.748 14 L CB -0.624 41.385 42.059 -0.085 0.000 0.891 14 L HN 0.320 nan 8.230 nan 0.000 0.431 15 Q N -1.125 118.437 119.800 -0.397 0.000 2.224 15 Q HA -0.150 4.190 4.340 -0.000 0.000 0.203 15 Q C 1.998 177.557 176.000 -0.735 0.000 0.970 15 Q CA 1.861 57.359 55.803 -0.509 0.000 0.865 15 Q CB -0.062 28.554 28.738 -0.204 0.000 0.922 15 Q HN 0.571 nan 8.270 nan 0.000 0.445 16 T N -0.830 113.217 114.554 -0.845 0.000 2.983 16 T HA -0.014 4.336 4.350 -0.000 0.000 0.250 16 T C 0.986 174.778 174.700 -1.514 0.000 1.037 16 T CA 0.686 62.116 62.100 -1.116 0.000 1.142 16 T CB -0.077 68.045 68.868 -1.243 0.000 0.876 16 T HN 0.238 nan 8.240 nan 0.000 0.455 17 Y N 0.300 120.032 120.300 -0.947 0.000 2.478 17 Y HA 0.279 4.829 4.550 -0.000 0.000 0.261 17 Y C 0.604 176.156 175.900 -0.579 0.000 1.127 17 Y CA -0.904 56.739 58.100 -0.762 0.000 1.288 17 Y CB -0.647 37.365 38.460 -0.746 0.000 1.084 17 Y HN 0.409 nan 8.280 nan 0.000 0.530 18 H N 0.215 119.052 119.070 -0.388 0.000 2.791 18 H HA -0.150 4.406 4.556 -0.000 0.000 0.302 18 H C -0.168 175.196 175.328 0.060 0.000 1.198 18 H CA 0.641 56.437 56.048 -0.419 0.000 1.145 18 H CB -1.082 28.531 29.762 -0.249 0.000 1.385 18 H HN 0.157 nan 8.280 nan 0.000 0.409 19 K N -0.114 120.384 120.400 0.163 0.000 2.607 19 K HA 0.407 4.727 4.320 -0.000 0.000 0.287 19 K C -1.132 175.615 176.600 0.245 0.000 0.996 19 K CA -0.937 55.490 56.287 0.235 0.000 0.876 19 K CB 0.834 33.468 32.500 0.223 0.000 1.496 19 K HN 0.105 nan 8.250 nan 0.000 0.415 20 L N 2.063 123.357 121.223 0.118 0.000 2.436 20 L HA 0.374 4.714 4.340 -0.000 0.000 0.265 20 L C -1.762 175.075 176.870 -0.055 0.000 1.168 20 L CA -1.830 52.985 54.840 -0.042 0.000 0.815 20 L CB 0.730 42.696 42.059 -0.154 0.000 1.109 20 L HN 0.532 nan 8.230 nan 0.000 0.462 21 P HA -0.036 nan 4.420 nan 0.000 0.269 21 P C -0.293 176.952 177.300 -0.091 0.000 1.217 21 P CA -0.125 62.624 63.100 -0.584 0.000 0.783 21 P CB 0.408 31.770 31.700 -0.563 0.000 0.898 22 D N 0.735 121.078 120.400 -0.095 0.000 2.403 22 D HA -0.109 4.531 4.640 -0.000 0.000 0.227 22 D C 0.872 177.145 176.300 -0.044 0.000 0.995 22 D CA 0.792 54.777 54.000 -0.026 0.000 0.928 22 D CB -0.358 40.425 40.800 -0.028 0.000 0.887 22 D HN 0.529 nan 8.370 nan 0.000 0.529 23 N N 0.005 118.644 118.700 -0.101 0.000 2.313 23 N HA -0.104 4.636 4.740 -0.000 0.000 0.207 23 N C -0.387 174.906 175.510 -0.362 0.000 1.141 23 N CA -0.151 52.770 53.050 -0.215 0.000 0.830 23 N CB -0.051 38.264 38.487 -0.286 0.000 1.008 23 N HN 0.118 nan 8.380 nan 0.000 0.481 24 Y N 1.449 121.704 120.300 -0.074 0.000 2.387 24 Y HA 0.555 5.105 4.550 -0.000 0.000 0.336 24 Y C 0.545 176.418 175.900 -0.046 0.000 1.067 24 Y CA -1.053 57.011 58.100 -0.060 0.000 1.114 24 Y CB 1.540 39.977 38.460 -0.038 0.000 1.208 24 Y HN 0.006 nan 8.280 nan 0.000 0.458 25 I N -0.682 119.941 120.570 0.089 0.000 2.802 25 I HA 0.651 4.821 4.170 -0.000 0.000 0.298 25 I C -0.290 175.852 176.117 0.041 0.000 1.176 25 I CA -1.092 60.233 61.300 0.041 0.000 1.025 25 I CB 2.235 40.222 38.000 -0.022 0.000 1.243 25 I HN 0.562 nan 8.210 nan 0.000 0.424 26 T N 0.406 114.993 114.554 0.056 0.000 2.754 26 T HA 0.313 4.663 4.350 -0.000 0.000 0.286 26 T C 0.841 175.562 174.700 0.035 0.000 0.997 26 T CA -0.463 61.674 62.100 0.062 0.000 0.982 26 T CB 1.300 70.216 68.868 0.081 0.000 1.027 26 T HN 0.782 nan 8.240 nan 0.000 0.529 27 K N 0.167 120.610 120.400 0.072 0.000 2.103 27 K HA -0.110 4.209 4.320 -0.000 0.000 0.207 27 K C 2.733 179.460 176.600 0.211 0.000 1.048 27 K CA 1.486 57.867 56.287 0.157 0.000 0.930 27 K CB -0.392 32.249 32.500 0.236 0.000 0.716 27 K HN 0.510 nan 8.250 nan 0.000 0.444 28 S N 0.957 116.743 115.700 0.144 0.000 2.356 28 S HA -0.145 4.325 4.470 -0.000 0.000 0.223 28 S C 1.735 176.402 174.600 0.112 0.000 1.032 28 S CA 1.256 59.531 58.200 0.124 0.000 1.005 28 S CB -0.090 63.164 63.200 0.090 0.000 0.867 28 S HN 0.325 nan 8.310 nan 0.000 0.449 29 E N 1.042 121.294 120.200 0.086 0.000 2.051 29 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 29 E C 2.371 179.018 176.600 0.078 0.000 0.991 29 E CA 1.038 57.477 56.400 0.066 0.000 0.799 29 E CB -0.259 29.467 29.700 0.044 0.000 0.748 29 E HN 0.486 nan 8.360 nan 0.000 0.449 30 A N 1.208 124.073 122.820 0.074 0.000 1.865 30 A HA -0.293 4.027 4.320 -0.000 0.000 0.217 30 A C 2.080 179.837 177.584 0.288 0.000 1.191 30 A CA 1.712 53.812 52.037 0.105 0.000 0.623 30 A CB -0.645 18.303 19.000 -0.086 0.000 0.826 30 A HN 0.184 nan 8.150 nan 0.000 0.444 31 Q N -0.729 119.289 119.800 0.365 0.000 2.152 31 Q HA -0.149 4.191 4.340 -0.000 0.000 0.206 31 Q C 2.261 178.352 176.000 0.151 0.000 0.985 31 Q CA 1.502 57.467 55.803 0.269 0.000 0.863 31 Q CB -0.430 28.421 28.738 0.189 0.000 0.904 31 Q HN 0.705 nan 8.270 nan 0.000 0.422 32 A N 0.219 123.112 122.820 0.121 0.000 2.125 32 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 32 A C 1.741 179.369 177.584 0.073 0.000 1.156 32 A CA 0.915 53.000 52.037 0.080 0.000 0.671 32 A CB -0.246 18.794 19.000 0.066 0.000 0.794 32 A HN 0.314 nan 8.150 nan 0.000 0.459 33 L N -1.891 119.389 121.223 0.094 0.000 2.607 33 L HA 0.265 4.605 4.340 -0.000 0.000 0.228 33 L C 1.440 178.364 176.870 0.090 0.000 1.123 33 L CA 0.565 55.452 54.840 0.079 0.000 0.890 33 L CB 0.202 42.304 42.059 0.072 0.000 1.103 33 L HN 0.543 nan 8.230 nan 0.000 0.468 34 G N -0.766 108.100 108.800 0.109 0.000 2.135 34 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.183 34 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.183 34 G C -0.379 174.605 174.900 0.141 0.000 1.004 34 G CA -0.436 44.719 45.100 0.091 0.000 0.677 34 G HN 0.277 nan 8.290 nan 0.000 0.512 35 W N 1.492 122.790 121.300 -0.002 0.000 2.304 35 W HA 0.579 5.239 4.660 -0.000 0.000 0.313 35 W C -0.330 176.188 176.519 -0.002 0.000 1.323 35 W CA -0.896 56.443 57.345 -0.009 0.000 1.223 35 W CB 1.091 30.544 29.460 -0.013 0.000 1.237 35 W HN 0.277 nan 8.180 nan 0.000 0.535 36 V N 9.494 129.140 119.914 -0.447 0.000 2.304 36 V HA 0.293 4.413 4.120 -0.000 0.000 0.278 36 V C 1.126 176.762 176.094 -0.763 0.000 1.018 36 V CA 0.030 62.023 62.300 -0.512 0.000 0.814 36 V CB 0.207 31.904 31.823 -0.211 0.000 1.021 36 V HN 0.904 nan 8.190 nan 0.000 0.440 37 A N 3.777 125.932 122.820 -1.109 0.000 1.892 37 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 37 A C 2.269 179.794 177.584 -0.098 0.000 1.188 37 A CA 2.513 54.131 52.037 -0.699 0.000 0.631 37 A CB -0.402 18.258 19.000 -0.567 0.000 0.822 37 A HN 0.687 nan 8.150 nan 0.000 0.447 38 S N -0.598 115.055 115.700 -0.077 0.000 2.469 38 S HA -0.065 4.405 4.470 -0.000 0.000 0.238 38 S C 1.606 176.327 174.600 0.203 0.000 0.998 38 S CA 1.213 59.480 58.200 0.112 0.000 0.957 38 S CB -0.054 63.156 63.200 0.016 0.000 0.764 38 S HN 0.500 nan 8.310 nan 0.000 0.514 39 K N -0.036 120.364 120.400 -0.001 0.000 2.354 39 K HA 0.228 4.547 4.320 -0.000 0.000 0.194 39 K C 1.193 177.521 176.600 -0.453 0.000 1.038 39 K CA 0.567 56.796 56.287 -0.097 0.000 1.052 39 K CB 0.052 32.498 32.500 -0.089 0.000 0.861 39 K HN 0.334 nan 8.250 nan 0.000 0.535 40 G N 4.057 112.466 108.800 -0.651 0.000 2.305 40 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.287 40 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.287 40 G C 0.191 174.952 174.900 -0.230 0.000 1.036 40 G CA 0.744 45.344 45.100 -0.833 0.000 0.887 40 G HN 0.450 nan 8.290 nan 0.000 0.505 41 N N -0.416 118.290 118.700 0.010 0.000 2.238 41 N HA 0.220 4.960 4.740 -0.000 0.000 0.222 41 N C 1.651 177.289 175.510 0.213 0.000 1.133 41 N CA 0.190 53.295 53.050 0.091 0.000 0.854 41 N CB 0.162 38.678 38.487 0.048 0.000 1.041 41 N HN 0.418 nan 8.380 nan 0.000 0.510 42 L N 1.025 122.428 121.223 0.300 0.000 2.013 42 L HA -0.052 4.288 4.340 -0.000 0.000 0.212 42 L C 2.183 179.093 176.870 0.067 0.000 1.073 42 L CA 2.070 56.955 54.840 0.073 0.000 0.753 42 L CB -0.844 41.013 42.059 -0.336 0.000 0.890 42 L HN 0.295 nan 8.230 nan 0.000 0.432 43 A N -1.471 121.424 122.820 0.125 0.000 2.121 43 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 43 A C 1.909 179.512 177.584 0.031 0.000 1.154 43 A CA 1.616 53.695 52.037 0.069 0.000 0.679 43 A CB -0.596 18.422 19.000 0.030 0.000 0.795 43 A HN 0.556 nan 8.150 nan 0.000 0.458 44 D N -0.430 119.996 120.400 0.044 0.000 2.149 44 D HA -0.077 4.563 4.640 -0.000 0.000 0.206 44 D C 2.337 178.658 176.300 0.035 0.000 0.967 44 D CA 1.841 55.859 54.000 0.030 0.000 0.848 44 D CB -0.359 40.459 40.800 0.030 0.000 0.998 44 D HN 0.408 nan 8.370 nan 0.000 0.474 45 V N -0.720 119.229 119.914 0.059 0.000 2.453 45 V HA 0.220 4.340 4.120 -0.000 0.000 0.247 45 V C 0.973 177.086 176.094 0.031 0.000 1.048 45 V CA 1.308 63.641 62.300 0.056 0.000 1.049 45 V CB -0.488 31.395 31.823 0.100 0.000 0.672 45 V HN 0.097 nan 8.190 nan 0.000 0.457 46 A N 1.341 124.169 122.820 0.014 0.000 2.893 46 A HA 0.768 5.088 4.320 -0.000 0.000 0.333 46 A C -2.835 174.735 177.584 -0.022 0.000 1.152 46 A CA -1.483 50.546 52.037 -0.014 0.000 0.782 46 A CB 0.184 19.161 19.000 -0.038 0.000 1.108 46 A HN 0.429 nan 8.150 nan 0.000 0.469 47 P HA 0.278 nan 4.420 nan 0.000 0.264 47 P C 1.185 178.460 177.300 -0.042 0.000 1.193 47 P CA 2.012 65.097 63.100 -0.024 0.000 0.763 47 P CB 0.793 32.480 31.700 -0.022 0.000 0.810 48 G N 1.321 110.091 108.800 -0.050 0.000 2.179 48 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.260 48 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.260 48 G C 0.096 174.930 174.900 -0.110 0.000 0.977 48 G CA -0.145 44.910 45.100 -0.076 0.000 0.641 48 G HN 0.474 nan 8.290 nan 0.000 0.533 49 K N 0.521 120.860 120.400 -0.102 0.000 2.118 49 K HA 0.785 5.105 4.320 -0.000 0.000 0.254 49 K C -0.153 176.334 176.600 -0.188 0.000 0.961 49 K CA -0.417 55.768 56.287 -0.171 0.000 0.876 49 K CB 1.771 34.183 32.500 -0.148 0.000 1.077 49 K HN 0.119 nan 8.250 nan 0.000 0.440 50 S N 1.228 116.719 115.700 -0.347 0.000 2.568 50 S HA 0.518 4.988 4.470 -0.000 0.000 0.293 50 S C -0.129 174.303 174.600 -0.280 0.000 1.089 50 S CA -0.817 57.160 58.200 -0.372 0.000 0.945 50 S CB 1.174 64.075 63.200 -0.497 0.000 1.077 50 S HN 0.308 nan 8.310 nan 0.000 0.485 51 I N 2.478 122.888 120.570 -0.267 0.000 2.474 51 I HA 0.582 4.752 4.170 -0.000 0.000 0.287 51 I C 0.893 177.104 176.117 0.156 0.000 1.048 51 I CA 0.491 61.699 61.300 -0.153 0.000 1.383 51 I CB 0.229 38.062 38.000 -0.278 0.000 1.412 51 I HN 0.829 nan 8.210 nan 0.000 0.531 52 G N 2.551 111.473 108.800 0.202 0.000 2.411 52 G HA2 0.493 4.453 3.960 -0.000 0.000 0.295 52 G HA3 0.493 4.453 3.960 -0.000 0.000 0.295 52 G C -0.059 174.930 174.900 0.148 0.000 1.542 52 G CA 0.148 45.366 45.100 0.197 0.000 0.814 52 G HN 0.954 nan 8.290 nan 0.000 0.557 53 G N -0.427 108.465 108.800 0.154 0.000 2.179 53 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.220 53 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.220 53 G C -0.054 174.929 174.900 0.137 0.000 0.990 53 G CA 0.402 45.613 45.100 0.185 0.000 0.646 53 G HN 0.819 nan 8.290 nan 0.000 0.517 54 D N 0.963 121.438 120.400 0.125 0.000 2.339 54 D HA 0.366 5.006 4.640 -0.000 0.000 0.245 54 D C 1.055 177.412 176.300 0.094 0.000 1.115 54 D CA -0.233 53.831 54.000 0.107 0.000 0.917 54 D CB 1.051 41.924 40.800 0.121 0.000 1.192 54 D HN 0.037 nan 8.370 nan 0.000 0.428 55 I N 1.500 122.115 120.570 0.075 0.000 2.648 55 I HA -0.013 4.157 4.170 -0.000 0.000 0.284 55 I C 0.198 176.388 176.117 0.121 0.000 1.153 55 I CA 0.190 61.531 61.300 0.069 0.000 1.426 55 I CB -0.307 37.712 38.000 0.032 0.000 1.381 55 I HN 0.234 nan 8.210 nan 0.000 0.571 56 F N 5.589 125.524 119.950 -0.025 0.000 2.426 56 F HA 0.207 4.734 4.527 -0.000 0.000 0.348 56 F C 1.397 177.167 175.800 -0.050 0.000 1.124 56 F CA -0.477 57.487 58.000 -0.060 0.000 1.008 56 F CB 1.535 40.492 39.000 -0.073 0.000 1.139 56 F HN 0.587 nan 8.300 nan 0.000 0.452 57 S N 3.651 119.059 115.700 -0.486 0.000 2.399 57 S HA -0.180 4.290 4.470 -0.000 0.000 0.231 57 S C 1.160 175.538 174.600 -0.370 0.000 1.022 57 S CA 1.322 59.309 58.200 -0.355 0.000 0.983 57 S CB -0.567 62.430 63.200 -0.338 0.000 0.803 57 S HN 0.911 nan 8.310 nan 0.000 0.480 58 N N 0.430 118.696 118.700 -0.723 0.000 2.747 58 N HA -0.180 4.560 4.740 -0.000 0.000 0.249 58 N C 0.797 176.144 175.510 -0.272 0.000 1.107 58 N CA 0.920 53.729 53.050 -0.401 0.000 0.707 58 N CB -1.896 36.462 38.487 -0.215 0.000 1.054 58 N HN 0.370 nan 8.380 nan 0.000 0.555 59 R N 0.068 120.382 120.500 -0.309 0.000 2.096 59 R HA -0.103 4.237 4.340 -0.000 0.000 0.240 59 R C 1.598 177.824 176.300 -0.124 0.000 1.139 59 R CA 1.839 57.828 56.100 -0.186 0.000 0.952 59 R CB -0.734 29.454 30.300 -0.186 0.000 0.854 59 R HN 0.634 nan 8.270 nan 0.000 0.436 60 E N -0.890 119.240 120.200 -0.116 0.000 2.478 60 E HA 0.032 4.382 4.350 -0.000 0.000 0.198 60 E C 1.167 177.745 176.600 -0.037 0.000 1.046 60 E CA 0.481 56.852 56.400 -0.047 0.000 0.870 60 E CB -0.042 29.658 29.700 0.001 0.000 0.818 60 E HN 0.651 nan 8.360 nan 0.000 0.527 61 G N 2.236 110.994 108.800 -0.070 0.000 2.249 61 G HA2 -0.340 3.619 3.960 -0.000 0.000 0.273 61 G HA3 -0.340 3.619 3.960 -0.000 0.000 0.273 61 G C 0.672 175.525 174.900 -0.078 0.000 1.036 61 G CA 0.798 45.853 45.100 -0.076 0.000 0.824 61 G HN 0.275 nan 8.290 nan 0.000 0.504 62 K N -1.201 119.154 120.400 -0.075 0.000 2.365 62 K HA 0.262 4.582 4.320 -0.000 0.000 0.197 62 K C 1.155 177.565 176.600 -0.317 0.000 1.042 62 K CA 0.359 56.614 56.287 -0.054 0.000 0.987 62 K CB 0.260 32.884 32.500 0.207 0.000 0.779 62 K HN 0.456 nan 8.250 nan 0.000 0.484 63 L N 2.420 123.304 121.223 -0.564 0.000 2.331 63 L HA 0.328 4.667 4.340 -0.000 0.000 0.275 63 L C -2.250 174.367 176.870 -0.421 0.000 1.022 63 L CA -2.519 51.751 54.840 -0.951 0.000 0.812 63 L CB 1.253 42.203 42.059 -1.847 0.000 1.257 63 L HN -0.111 nan 8.230 nan 0.000 0.435 64 P HA 0.086 nan 4.420 nan 0.000 0.271 64 P C -0.283 177.161 177.300 0.239 0.000 1.220 64 P CA -0.096 63.050 63.100 0.076 0.000 0.768 64 P CB 0.969 32.758 31.700 0.147 0.000 0.848 65 G N 2.507 111.387 108.800 0.134 0.000 2.504 65 G HA2 0.559 4.519 3.960 -0.000 0.000 0.288 65 G HA3 0.559 4.519 3.960 -0.000 0.000 0.288 65 G C -0.809 174.135 174.900 0.074 0.000 1.182 65 G CA -0.400 44.778 45.100 0.129 0.000 0.894 65 G HN 0.630 nan 8.290 nan 0.000 0.521 66 K N -0.738 119.683 120.400 0.035 0.000 2.639 66 K HA 0.307 4.627 4.320 -0.000 0.000 0.279 66 K C -0.217 176.365 176.600 -0.030 0.000 0.976 66 K CA -0.633 55.650 56.287 -0.006 0.000 0.861 66 K CB 1.216 33.697 32.500 -0.031 0.000 1.436 66 K HN 0.738 nan 8.250 nan 0.000 0.400 67 S N 1.208 116.890 115.700 -0.031 0.000 2.555 67 S HA 0.317 4.787 4.470 -0.000 0.000 0.293 67 S C 0.988 175.552 174.600 -0.059 0.000 1.248 67 S CA 0.639 58.817 58.200 -0.037 0.000 1.096 67 S CB 0.203 63.386 63.200 -0.029 0.000 0.881 67 S HN 1.208 nan 8.310 nan 0.000 0.498 68 G N 2.437 111.199 108.800 -0.063 0.000 2.153 68 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.252 68 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.252 68 G C 0.014 174.834 174.900 -0.133 0.000 0.994 68 G CA 0.327 45.377 45.100 -0.083 0.000 0.698 68 G HN 1.022 nan 8.290 nan 0.000 0.521 69 R N 0.910 121.317 120.500 -0.155 0.000 2.265 69 R HA 0.563 4.903 4.340 -0.000 0.000 0.319 69 R C 0.309 176.444 176.300 -0.276 0.000 1.006 69 R CA 0.342 56.277 56.100 -0.275 0.000 0.880 69 R CB 0.568 30.684 30.300 -0.306 0.000 1.077 69 R HN 0.245 nan 8.270 nan 0.000 0.454 70 T N 0.981 115.324 114.554 -0.353 0.000 2.940 70 T HA 0.494 4.844 4.350 -0.000 0.000 0.288 70 T C -0.766 173.666 174.700 -0.448 0.000 1.033 70 T CA -0.742 61.208 62.100 -0.250 0.000 1.033 70 T CB 1.110 69.891 68.868 -0.145 0.000 1.079 70 T HN 0.552 nan 8.240 nan 0.000 0.496 71 W N 0.344 121.550 121.300 -0.155 0.000 2.689 71 W HA 0.722 5.382 4.660 -0.000 0.000 0.340 71 W C 0.430 176.812 176.519 -0.227 0.000 1.060 71 W CA -0.941 56.286 57.345 -0.195 0.000 1.218 71 W CB 1.831 31.238 29.460 -0.088 0.000 1.410 71 W HN 0.469 nan 8.180 nan 0.000 0.528 72 R N 1.270 121.644 120.500 -0.210 0.000 2.837 72 R HA 0.469 4.809 4.340 -0.000 0.000 0.271 72 R C -0.778 175.287 176.300 -0.391 0.000 0.993 72 R CA -1.059 54.804 56.100 -0.395 0.000 0.931 72 R CB 2.768 32.666 30.300 -0.669 0.000 1.206 72 R HN 0.653 nan 8.270 nan 0.000 0.474 73 E N 0.579 120.738 120.200 -0.067 0.000 2.359 73 E HA 0.833 5.182 4.350 -0.000 0.000 0.266 73 E C -1.565 175.165 176.600 0.217 0.000 0.920 73 E CA -1.260 55.206 56.400 0.110 0.000 0.788 73 E CB 2.229 32.028 29.700 0.164 0.000 1.279 73 E HN 0.541 nan 8.360 nan 0.000 0.438 74 A N 1.500 124.452 122.820 0.219 0.000 2.547 74 A HA 0.445 4.765 4.320 -0.000 0.000 0.297 74 A C -1.642 176.036 177.584 0.156 0.000 1.056 74 A CA -0.963 51.151 52.037 0.128 0.000 0.688 74 A CB 1.394 20.291 19.000 -0.172 0.000 1.282 74 A HN 0.607 nan 8.150 nan 0.000 0.400 75 D N 1.219 121.745 120.400 0.210 0.000 2.382 75 D HA 0.477 5.116 4.640 -0.000 0.000 0.245 75 D C 0.032 176.418 176.300 0.143 0.000 1.120 75 D CA 0.609 54.690 54.000 0.135 0.000 0.890 75 D CB 0.628 41.457 40.800 0.048 0.000 1.201 75 D HN 0.319 nan 8.370 nan 0.000 0.433 76 I N 2.167 122.724 120.570 -0.021 0.000 2.689 76 I HA 0.195 4.365 4.170 -0.000 0.000 0.299 76 I C 0.358 176.385 176.117 -0.151 0.000 1.059 76 I CA -0.628 60.552 61.300 -0.199 0.000 1.055 76 I CB 1.692 39.270 38.000 -0.703 0.000 1.243 76 I HN 0.360 nan 8.210 nan 0.000 0.425 77 N N 2.391 121.005 118.700 -0.145 0.000 2.741 77 N HA -0.293 4.447 4.740 -0.000 0.000 0.251 77 N C -0.522 174.970 175.510 -0.030 0.000 1.112 77 N CA 0.810 53.805 53.050 -0.091 0.000 0.750 77 N CB -1.686 36.747 38.487 -0.090 0.000 1.119 77 N HN 0.655 nan 8.380 nan 0.000 0.561 78 Y N 0.941 121.179 120.300 -0.104 0.000 2.304 78 Y HA 0.425 4.975 4.550 -0.000 0.000 0.328 78 Y C 1.774 177.615 175.900 -0.098 0.000 1.123 78 Y CA 0.965 59.014 58.100 -0.086 0.000 1.218 78 Y CB 0.868 39.276 38.460 -0.087 0.000 1.207 78 Y HN 0.167 nan 8.280 nan 0.000 0.495 79 T N -0.442 113.558 114.554 -0.922 0.000 3.176 79 T HA 0.314 4.664 4.350 -0.000 0.000 0.259 79 T C 0.081 174.253 174.700 -0.879 0.000 0.978 79 T CA 0.412 62.115 62.100 -0.661 0.000 1.050 79 T CB -0.267 68.394 68.868 -0.345 0.000 1.136 79 T HN 0.664 nan 8.240 nan 0.000 0.465 80 S N -0.525 114.565 115.700 -1.017 0.000 2.611 80 S HA 0.688 5.158 4.470 -0.000 0.000 0.268 80 S C 0.137 174.584 174.600 -0.256 0.000 1.156 80 S CA -0.042 57.851 58.200 -0.512 0.000 0.817 80 S CB 1.252 64.318 63.200 -0.222 0.000 1.122 80 S HN 1.795 nan 8.310 nan 0.000 0.466 81 G N 0.428 109.244 108.800 0.028 0.000 2.587 81 G HA2 0.028 3.988 3.960 -0.000 0.000 0.212 81 G HA3 0.028 3.988 3.960 -0.000 0.000 0.212 81 G C -0.744 174.287 174.900 0.220 0.000 1.327 81 G CA -0.441 44.704 45.100 0.074 0.000 0.898 81 G HN 1.124 nan 8.290 nan 0.000 0.551 82 F N 1.858 121.970 119.950 0.270 0.000 2.506 82 F HA 0.450 4.977 4.527 -0.000 0.000 0.351 82 F C 1.904 177.900 175.800 0.326 0.000 1.136 82 F CA 0.193 58.356 58.000 0.272 0.000 1.298 82 F CB 0.509 39.620 39.000 0.185 0.000 1.145 82 F HN 0.467 nan 8.300 nan 0.000 0.593 83 R N 2.100 122.863 120.500 0.440 0.000 2.698 83 R HA 0.013 4.353 4.340 -0.000 0.000 0.266 83 R C 0.273 176.761 176.300 0.312 0.000 1.026 83 R CA -0.308 55.960 56.100 0.280 0.000 1.102 83 R CB 0.087 30.494 30.300 0.178 0.000 0.978 83 R HN 0.692 nan 8.270 nan 0.000 0.436 84 N N -0.181 118.661 118.700 0.236 0.000 2.531 84 N HA -0.001 4.739 4.740 -0.000 0.000 0.301 84 N C 0.303 175.762 175.510 -0.085 0.000 1.310 84 N CA -0.360 52.767 53.050 0.128 0.000 0.949 84 N CB 0.093 38.647 38.487 0.112 0.000 1.111 84 N HN 0.467 nan 8.380 nan 0.000 0.565 85 S N -3.132 112.431 115.700 -0.228 0.000 2.557 85 S HA 0.198 4.668 4.470 -0.000 0.000 0.223 85 S C -0.727 173.612 174.600 -0.436 0.000 0.969 85 S CA -0.584 57.195 58.200 -0.701 0.000 0.927 85 S CB -0.469 62.413 63.200 -0.530 0.000 0.806 85 S HN 0.442 nan 8.310 nan 0.000 0.489 86 D N 2.886 123.171 120.400 -0.192 0.000 2.249 86 D HA 0.497 5.137 4.640 -0.000 0.000 0.246 86 D C 0.087 176.358 176.300 -0.049 0.000 1.114 86 D CA -0.050 53.921 54.000 -0.047 0.000 0.854 86 D CB 0.762 41.562 40.800 -0.001 0.000 1.132 86 D HN 0.147 nan 8.370 nan 0.000 0.461 87 R N 1.652 122.189 120.500 0.062 0.000 2.698 87 R HA 0.499 4.839 4.340 -0.000 0.000 0.275 87 R C -0.677 175.841 176.300 0.363 0.000 1.001 87 R CA -0.821 55.351 56.100 0.120 0.000 0.896 87 R CB 2.048 32.360 30.300 0.019 0.000 1.218 87 R HN 0.472 nan 8.270 nan 0.000 0.462 88 I N 2.769 123.536 120.570 0.329 0.000 2.359 88 I HA 0.294 4.464 4.170 -0.000 0.000 0.294 88 I C -0.873 175.478 176.117 0.391 0.000 0.987 88 I CA -0.811 60.751 61.300 0.436 0.000 1.225 88 I CB 0.740 38.977 38.000 0.395 0.000 1.366 88 I HN 0.255 nan 8.210 nan 0.000 0.466 89 L N 8.944 130.394 121.223 0.378 0.000 2.296 89 L HA 0.462 4.802 4.340 -0.000 0.000 0.286 89 L C -0.947 176.248 176.870 0.541 0.000 1.023 89 L CA -0.563 54.434 54.840 0.261 0.000 0.812 89 L CB 1.105 43.096 42.059 -0.115 0.000 1.223 89 L HN 0.625 nan 8.230 nan 0.000 0.421 90 Y N 0.581 121.146 120.300 0.442 0.000 2.534 90 Y HA 0.706 5.256 4.550 -0.000 0.000 0.345 90 Y C -0.165 175.697 175.900 -0.064 0.000 1.031 90 Y CA -1.307 56.963 58.100 0.283 0.000 1.022 90 Y CB 1.297 39.905 38.460 0.247 0.000 1.292 90 Y HN 0.534 nan 8.280 nan 0.000 0.459 91 S N 0.160 115.556 115.700 -0.507 0.000 2.690 91 S HA 0.349 4.819 4.470 -0.000 0.000 0.291 91 S C 0.796 174.859 174.600 -0.896 0.000 1.138 91 S CA -0.177 57.400 58.200 -1.038 0.000 1.013 91 S CB 1.317 63.590 63.200 -1.546 0.000 1.053 91 S HN 1.119 nan 8.310 nan 0.000 0.539 92 S N 0.106 115.296 115.700 -0.850 0.000 2.440 92 S HA -0.156 4.314 4.470 -0.000 0.000 0.238 92 S C 0.796 174.768 174.600 -1.047 0.000 1.010 92 S CA 1.150 58.843 58.200 -0.846 0.000 0.972 92 S CB -0.833 62.070 63.200 -0.495 0.000 0.774 92 S HN 0.897 nan 8.310 nan 0.000 0.501 93 D N -0.816 119.079 120.400 -0.842 0.000 2.388 93 D HA 0.060 4.700 4.640 -0.000 0.000 0.221 93 D C -0.328 175.716 176.300 -0.427 0.000 1.133 93 D CA -0.719 52.939 54.000 -0.571 0.000 0.831 93 D CB -1.396 39.236 40.800 -0.281 0.000 0.962 93 D HN 0.638 nan 8.370 nan 0.000 0.502 94 W N 0.244 121.515 121.300 -0.049 0.000 4.949 94 W HA -0.223 4.437 4.660 -0.000 0.000 0.380 94 W C -0.497 176.049 176.519 0.045 0.000 1.446 94 W CA -0.431 56.929 57.345 0.026 0.000 0.869 94 W CB -2.340 27.147 29.460 0.046 0.000 2.591 94 W HN 0.061 nan 8.180 nan 0.000 1.398 95 L N 0.924 122.205 121.223 0.096 0.000 2.375 95 L HA 0.778 5.118 4.340 -0.000 0.000 0.271 95 L C 0.809 177.887 176.870 0.347 0.000 1.107 95 L CA -0.533 54.425 54.840 0.197 0.000 0.806 95 L CB 1.102 43.313 42.059 0.254 0.000 1.146 95 L HN 0.104 nan 8.230 nan 0.000 0.447 96 A N 2.590 125.623 122.820 0.355 0.000 2.422 96 A HA 0.767 5.087 4.320 -0.000 0.000 0.302 96 A C -1.768 175.994 177.584 0.297 0.000 1.041 96 A CA -0.356 51.930 52.037 0.416 0.000 0.708 96 A CB 1.167 20.349 19.000 0.303 0.000 1.257 96 A HN 0.520 nan 8.150 nan 0.000 0.414 97 Y N 0.666 121.111 120.300 0.243 0.000 2.545 97 Y HA 0.603 5.153 4.550 -0.000 0.000 0.348 97 Y C 0.295 176.301 175.900 0.176 0.000 1.002 97 Y CA -0.698 57.486 58.100 0.141 0.000 1.039 97 Y CB 2.442 40.897 38.460 -0.008 0.000 1.271 97 Y HN 0.782 nan 8.280 nan 0.000 0.467 98 K N -0.456 120.088 120.400 0.240 0.000 2.340 98 K HA 0.859 5.179 4.320 -0.000 0.000 0.244 98 K C -1.266 175.429 176.600 0.158 0.000 0.973 98 K CA -0.891 55.454 56.287 0.097 0.000 0.828 98 K CB 2.471 34.587 32.500 -0.640 0.000 1.226 98 K HN 0.547 nan 8.250 nan 0.000 0.437 99 T N -0.027 114.596 114.554 0.116 0.000 2.916 99 T HA 0.323 4.672 4.350 -0.000 0.000 0.298 99 T C -0.345 174.322 174.700 -0.056 0.000 1.031 99 T CA -0.458 61.578 62.100 -0.106 0.000 0.993 99 T CB 1.448 70.079 68.868 -0.395 0.000 1.045 99 T HN 0.782 nan 8.240 nan 0.000 0.454 100 T N 0.002 114.492 114.554 -0.107 0.000 3.200 100 T HA 0.289 4.639 4.350 -0.000 0.000 0.284 100 T C -0.097 174.527 174.700 -0.128 0.000 1.009 100 T CA -0.235 61.836 62.100 -0.048 0.000 0.907 100 T CB -0.155 68.719 68.868 0.010 0.000 1.120 100 T HN 0.632 nan 8.240 nan 0.000 0.534 101 D N -0.283 119.999 120.400 -0.198 0.000 2.908 101 D HA 0.143 4.783 4.640 -0.000 0.000 0.361 101 D C -0.174 176.058 176.300 -0.114 0.000 1.416 101 D CA -0.756 53.162 54.000 -0.137 0.000 0.796 101 D CB -1.300 39.447 40.800 -0.088 0.000 1.185 101 D HN 0.415 nan 8.370 nan 0.000 0.451 102 H N -0.047 118.861 119.070 -0.270 0.000 2.756 102 H HA -0.246 4.310 4.556 -0.000 0.000 0.315 102 H C -0.429 174.770 175.328 -0.214 0.000 1.210 102 H CA 0.875 56.717 56.048 -0.344 0.000 1.150 102 H CB -2.123 27.605 29.762 -0.056 0.000 1.463 102 H HN 0.314 nan 8.280 nan 0.000 0.427 103 Y N -3.809 116.415 120.300 -0.127 0.000 4.604 103 Y HA -0.414 4.136 4.550 -0.000 0.000 0.230 103 Y C 1.662 177.374 175.900 -0.313 0.000 1.066 103 Y CA 1.175 59.104 58.100 -0.285 0.000 1.990 103 Y CB -2.184 36.381 38.460 0.174 0.000 1.619 103 Y HN 0.600 nan 8.280 nan 0.000 0.649 104 Q N 0.291 119.997 119.800 -0.157 0.000 2.096 104 Q HA 0.007 4.347 4.340 -0.000 0.000 0.197 104 Q C 1.111 176.981 176.000 -0.216 0.000 0.964 104 Q CA 1.604 57.350 55.803 -0.096 0.000 0.838 104 Q CB 0.241 28.955 28.738 -0.040 0.000 0.906 104 Q HN 0.643 nan 8.270 nan 0.000 0.444 105 T N -2.147 112.165 114.554 -0.403 0.000 2.903 105 T HA 0.644 4.994 4.350 -0.000 0.000 0.299 105 T C -0.938 173.409 174.700 -0.589 0.000 1.093 105 T CA -0.823 61.072 62.100 -0.341 0.000 1.002 105 T CB 1.408 70.198 68.868 -0.131 0.000 1.127 105 T HN -0.044 nan 8.240 nan 0.000 0.488 106 F N 0.010 119.981 119.950 0.034 0.000 2.588 106 F HA 0.710 5.237 4.527 -0.000 0.000 0.314 106 F C 0.222 176.098 175.800 0.127 0.000 1.069 106 F CA -0.753 57.298 58.000 0.085 0.000 0.931 106 F CB 2.871 41.928 39.000 0.094 0.000 1.260 106 F HN 0.663 nan 8.300 nan 0.000 0.465 107 T N 1.303 116.046 114.554 0.315 0.000 2.879 107 T HA 0.258 4.608 4.350 -0.000 0.000 0.290 107 T C -0.757 173.871 174.700 -0.120 0.000 0.993 107 T CA -0.968 61.184 62.100 0.087 0.000 0.975 107 T CB 1.530 70.378 68.868 -0.033 0.000 0.981 107 T HN 0.519 nan 8.240 nan 0.000 0.439 108 K N 3.443 123.597 120.400 -0.410 0.000 2.416 108 K HA 0.254 4.574 4.320 -0.000 0.000 0.283 108 K C 0.811 177.172 176.600 -0.398 0.000 1.037 108 K CA -0.148 55.587 56.287 -0.920 0.000 0.995 108 K CB 0.188 32.224 32.500 -0.773 0.000 0.938 108 K HN 0.740 nan 8.250 nan 0.000 0.475 109 I N 0.316 120.714 120.570 -0.287 0.000 4.288 109 I HA 0.290 4.460 4.170 -0.000 0.000 0.331 109 I C 0.167 176.253 176.117 -0.050 0.000 1.322 109 I CA -0.637 60.591 61.300 -0.120 0.000 1.149 109 I CB 0.368 38.327 38.000 -0.069 0.000 1.112 109 I HN 0.323 nan 8.210 nan 0.000 0.403 110 R N 0.000 120.476 120.500 -0.040 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.116 56.100 0.027 0.000 0.921 110 R CB 0.000 30.352 30.300 0.086 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535