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 1m1k_1_R DATA FIRST_RESID 1 DATA SEQUENCE PSSNGPLEGT RGKLKNKPRD RGTSPPQRAV EEFDDGEKVH LKIDPSVPNG DATA SEQUENCE RFHPRFDGQT GTVEGKQGDA YKVDIVDGGK EKTIIVTAAH LRRQE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.299 177.300 -0.002 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 2 S N -0.915 114.783 115.700 -0.003 0.000 2.527 2 S HA 0.296 4.766 4.470 -0.000 0.000 0.222 2 S C 0.714 175.312 174.600 -0.003 0.000 0.985 2 S CA 0.768 58.966 58.200 -0.003 0.000 0.921 2 S CB -0.237 62.961 63.200 -0.004 0.000 0.772 2 S HN 0.716 nan 8.310 nan 0.000 0.529 3 S N 0.316 116.014 115.700 -0.003 0.000 2.638 3 S HA 0.630 5.100 4.470 -0.000 0.000 0.274 3 S C -0.881 173.719 174.600 -0.001 0.000 1.157 3 S CA -0.932 57.267 58.200 -0.003 0.000 0.826 3 S CB 1.302 64.499 63.200 -0.006 0.000 1.139 3 S HN 0.100 nan 8.310 nan 0.000 0.474 4 N N -0.209 118.492 118.700 0.001 0.000 2.571 4 N HA 0.362 5.102 4.740 -0.000 0.000 0.298 4 N C 0.050 175.566 175.510 0.010 0.000 1.671 4 N CA -0.033 53.021 53.050 0.008 0.000 0.900 4 N CB 0.586 39.079 38.487 0.010 0.000 1.365 4 N HN 0.926 nan 8.380 nan 0.000 0.493 5 G N 0.219 109.017 108.800 -0.004 0.000 2.537 5 G HA2 0.243 4.203 3.960 -0.000 0.000 0.273 5 G HA3 0.243 4.203 3.960 -0.000 0.000 0.273 5 G C -1.382 173.496 174.900 -0.036 0.000 1.189 5 G CA -1.046 44.044 45.100 -0.018 0.000 0.881 5 G HN 0.086 nan 8.290 nan 0.000 0.535 6 P HA -0.057 nan 4.420 nan 0.000 0.218 6 P C 1.472 178.637 177.300 -0.225 0.000 1.148 6 P CA 0.847 63.799 63.100 -0.247 0.000 0.822 6 P CB 0.161 31.652 31.700 -0.348 0.000 0.784 7 L N -1.253 119.888 121.223 -0.138 0.000 2.611 7 L HA 0.110 4.450 4.340 -0.000 0.000 0.229 7 L C 1.107 177.940 176.870 -0.062 0.000 1.137 7 L CA -0.163 54.614 54.840 -0.106 0.000 0.901 7 L CB -0.575 41.428 42.059 -0.092 0.000 1.098 7 L HN 0.035 nan 8.230 nan 0.000 0.456 8 E N 1.992 122.165 120.200 -0.045 0.000 2.480 8 E HA -0.017 4.333 4.350 -0.000 0.000 0.258 8 E C 0.908 177.497 176.600 -0.018 0.000 0.984 8 E CA 0.899 57.285 56.400 -0.023 0.000 0.930 8 E CB 0.712 30.406 29.700 -0.011 0.000 0.936 8 E HN 0.398 nan 8.360 nan 0.000 0.466 9 G N 3.972 112.762 108.800 -0.017 0.000 2.249 9 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.273 9 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.273 9 G C 0.614 175.505 174.900 -0.016 0.000 1.036 9 G CA 0.912 46.004 45.100 -0.013 0.000 0.824 9 G HN 0.687 nan 8.290 nan 0.000 0.504 10 T N -3.128 111.410 114.554 -0.026 0.000 3.085 10 T HA 0.338 4.688 4.350 -0.000 0.000 0.264 10 T C 1.753 176.436 174.700 -0.027 0.000 1.019 10 T CA 0.660 62.741 62.100 -0.031 0.000 0.910 10 T CB 0.391 69.227 68.868 -0.053 0.000 1.059 10 T HN 0.372 nan 8.240 nan 0.000 0.542 11 R N 1.457 121.944 120.500 -0.022 0.000 2.113 11 R HA -0.121 4.219 4.340 -0.000 0.000 0.244 11 R C 2.347 178.638 176.300 -0.014 0.000 1.142 11 R CA 2.306 58.395 56.100 -0.018 0.000 0.953 11 R CB -1.118 29.174 30.300 -0.014 0.000 0.860 11 R HN 0.535 nan 8.270 nan 0.000 0.438 12 G N 1.448 110.242 108.800 -0.010 0.000 2.434 12 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.214 12 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.214 12 G C 1.343 176.240 174.900 -0.005 0.000 1.202 12 G CA 1.065 46.161 45.100 -0.006 0.000 0.788 12 G HN 0.519 nan 8.290 nan 0.000 0.539 13 K N 0.236 120.634 120.400 -0.004 0.000 2.211 13 K HA 0.062 4.382 4.320 -0.000 0.000 0.204 13 K C 1.556 178.149 176.600 -0.010 0.000 1.047 13 K CA 0.996 57.283 56.287 0.000 0.000 0.935 13 K CB -0.293 32.212 32.500 0.008 0.000 0.728 13 K HN 0.347 nan 8.250 nan 0.000 0.452 14 L N 0.932 122.141 121.223 -0.024 0.000 2.928 14 L HA 0.276 4.616 4.340 -0.000 0.000 0.246 14 L C -0.062 176.795 176.870 -0.022 0.000 1.239 14 L CA -0.402 54.417 54.840 -0.036 0.000 1.035 14 L CB 0.128 42.151 42.059 -0.059 0.000 1.360 14 L HN 0.152 nan 8.230 nan 0.000 0.529 15 K N 0.816 121.209 120.400 -0.011 0.000 2.378 15 K HA 0.346 4.666 4.320 -0.000 0.000 0.252 15 K C -0.694 175.906 176.600 0.000 0.000 0.931 15 K CA -0.563 55.720 56.287 -0.007 0.000 0.794 15 K CB 1.992 34.488 32.500 -0.007 0.000 1.181 15 K HN 0.036 nan 8.250 nan 0.000 0.425 16 N N 2.216 120.917 118.700 0.002 0.000 2.515 16 N HA 0.112 4.852 4.740 -0.000 0.000 0.279 16 N C -0.943 174.569 175.510 0.004 0.000 1.164 16 N CA -0.569 52.485 53.050 0.005 0.000 0.982 16 N CB 0.875 39.366 38.487 0.007 0.000 1.170 16 N HN 0.269 nan 8.380 nan 0.000 0.474 17 K N 2.034 122.438 120.400 0.005 0.000 2.326 17 K HA 0.107 4.427 4.320 -0.000 0.000 0.275 17 K C -1.684 174.918 176.600 0.004 0.000 1.018 17 K CA -1.487 54.802 56.287 0.004 0.000 0.962 17 K CB 0.658 33.161 32.500 0.005 0.000 0.953 17 K HN 0.281 nan 8.250 nan 0.000 0.475 18 P HA -0.249 nan 4.420 nan 0.000 0.219 18 P C 0.400 177.701 177.300 0.003 0.000 1.153 18 P CA 1.574 64.675 63.100 0.002 0.000 0.865 18 P CB 0.224 31.925 31.700 0.001 0.000 0.788 19 R N -1.080 119.422 120.500 0.003 0.000 2.193 19 R HA -0.014 4.326 4.340 -0.000 0.000 0.213 19 R C 0.888 177.190 176.300 0.005 0.000 1.055 19 R CA 0.872 56.974 56.100 0.004 0.000 0.995 19 R CB -0.226 30.077 30.300 0.004 0.000 0.893 19 R HN 0.286 nan 8.270 nan 0.000 0.459 20 D N 0.516 120.919 120.400 0.006 0.000 2.325 20 D HA -0.028 4.612 4.640 -0.000 0.000 0.225 20 D C 0.388 176.692 176.300 0.007 0.000 1.096 20 D CA 0.034 54.038 54.000 0.007 0.000 0.844 20 D CB 0.248 41.054 40.800 0.010 0.000 0.925 20 D HN 0.034 nan 8.370 nan 0.000 0.513 21 R N 1.235 121.738 120.500 0.005 0.000 2.734 21 R HA 0.297 4.637 4.340 -0.000 0.000 0.266 21 R C 0.480 176.782 176.300 0.004 0.000 1.044 21 R CA 0.837 56.940 56.100 0.004 0.000 1.128 21 R CB 0.367 30.668 30.300 0.003 0.000 1.010 21 R HN 0.209 nan 8.270 nan 0.000 0.461 22 G N 1.479 110.281 108.800 0.003 0.000 2.705 22 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.686 22 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.686 22 G C -0.598 174.304 174.900 0.003 0.000 1.285 22 G CA -0.372 44.730 45.100 0.003 0.000 0.800 22 G HN 0.694 nan 8.290 nan 0.000 0.611 23 T N 1.952 116.507 114.554 0.002 0.000 2.781 23 T HA 0.291 4.641 4.350 -0.000 0.000 0.270 23 T C 1.220 175.920 174.700 -0.000 0.000 1.022 23 T CA 1.099 63.200 62.100 0.000 0.000 1.144 23 T CB 0.181 69.049 68.868 -0.000 0.000 1.039 23 T HN 1.029 nan 8.240 nan 0.000 0.494 24 S N 3.962 119.660 115.700 -0.003 0.000 2.652 24 S HA 0.428 4.898 4.470 -0.000 0.000 0.270 24 S C -2.033 172.565 174.600 -0.005 0.000 1.243 24 S CA -1.212 56.986 58.200 -0.003 0.000 0.999 24 S CB 0.511 63.706 63.200 -0.008 0.000 0.973 24 S HN 0.515 nan 8.310 nan 0.000 0.544 25 P HA 0.231 nan 4.420 nan 0.000 0.271 25 P C -2.058 175.239 177.300 -0.005 0.000 1.216 25 P CA -1.020 62.079 63.100 -0.002 0.000 0.771 25 P CB 0.034 31.735 31.700 0.001 0.000 0.864 26 P HA -0.109 nan 4.420 nan 0.000 0.222 26 P C 1.522 178.819 177.300 -0.005 0.000 1.153 26 P CA 0.623 63.720 63.100 -0.005 0.000 0.798 26 P CB 0.170 31.868 31.700 -0.003 0.000 0.796 27 Q N 1.608 121.404 119.800 -0.006 0.000 2.082 27 Q HA -0.242 4.098 4.340 -0.000 0.000 0.211 27 Q C 2.217 178.210 176.000 -0.013 0.000 1.002 27 Q CA 2.248 58.044 55.803 -0.011 0.000 0.868 27 Q CB -0.591 28.140 28.738 -0.010 0.000 0.931 27 Q HN 0.261 nan 8.270 nan 0.000 0.414 28 R N -0.898 119.601 120.500 -0.003 0.000 2.276 28 R HA 0.149 4.489 4.340 -0.000 0.000 0.203 28 R C 1.535 177.849 176.300 0.024 0.000 1.017 28 R CA 0.935 57.041 56.100 0.011 0.000 1.010 28 R CB -0.194 30.123 30.300 0.029 0.000 0.900 28 R HN 0.210 nan 8.270 nan 0.000 0.469 29 A N 0.878 123.704 122.820 0.010 0.000 2.251 29 A HA 0.190 4.510 4.320 -0.000 0.000 0.209 29 A C 1.530 179.141 177.584 0.044 0.000 1.187 29 A CA 0.150 52.197 52.037 0.018 0.000 0.823 29 A CB 0.454 19.450 19.000 -0.007 0.000 0.846 29 A HN 0.179 nan 8.150 nan 0.000 0.486 30 V N -0.597 119.332 119.914 0.024 0.000 3.556 30 V HA 0.071 4.191 4.120 -0.000 0.000 0.287 30 V C 0.622 176.713 176.094 -0.005 0.000 1.422 30 V CA 0.077 62.391 62.300 0.024 0.000 1.038 30 V CB -0.140 31.686 31.823 0.004 0.000 0.850 30 V HN 0.506 nan 8.190 nan 0.000 0.437 31 E N 2.162 122.325 120.200 -0.062 0.000 2.565 31 E HA -0.095 4.255 4.350 -0.000 0.000 0.268 31 E C -0.028 176.404 176.600 -0.281 0.000 1.000 31 E CA 0.830 57.084 56.400 -0.244 0.000 0.964 31 E CB 0.289 29.759 29.700 -0.383 0.000 0.955 31 E HN 0.362 nan 8.360 nan 0.000 0.459 32 E N 2.881 122.853 120.200 -0.380 0.000 2.187 32 E HA 0.314 4.664 4.350 -0.000 0.000 0.268 32 E C -0.843 175.555 176.600 -0.337 0.000 0.896 32 E CA -0.531 55.793 56.400 -0.128 0.000 0.766 32 E CB 0.909 30.602 29.700 -0.013 0.000 1.142 32 E HN 0.336 nan 8.360 nan 0.000 0.408 33 F N 0.789 120.847 119.950 0.181 0.000 2.538 33 F HA 0.337 4.864 4.527 -0.000 0.000 0.325 33 F C 0.708 176.603 175.800 0.159 0.000 1.066 33 F CA -0.901 57.110 58.000 0.019 0.000 0.946 33 F CB 1.470 40.289 39.000 -0.302 0.000 1.199 33 F HN 0.122 nan 8.300 nan 0.000 0.473 34 D N 0.435 120.999 120.400 0.273 0.000 2.217 34 D HA 0.180 4.820 4.640 -0.000 0.000 0.248 34 D C -1.006 175.381 176.300 0.145 0.000 1.008 34 D CA -0.442 53.667 54.000 0.182 0.000 0.914 34 D CB 1.224 42.087 40.800 0.106 0.000 1.182 34 D HN 0.374 nan 8.370 nan 0.000 0.451 35 D N -0.040 120.428 120.400 0.114 0.000 2.458 35 D HA 0.337 4.977 4.640 -0.000 0.000 0.243 35 D C 1.494 177.819 176.300 0.041 0.000 1.146 35 D CA 0.687 54.732 54.000 0.074 0.000 0.877 35 D CB 0.828 41.661 40.800 0.055 0.000 1.176 35 D HN 0.675 nan 8.370 nan 0.000 0.461 36 G N 2.273 111.082 108.800 0.016 0.000 2.259 36 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 36 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 36 G C 0.224 175.113 174.900 -0.017 0.000 1.001 36 G CA -0.430 44.668 45.100 -0.003 0.000 0.627 36 G HN 0.514 nan 8.290 nan 0.000 0.501 37 E N 1.545 121.740 120.200 -0.007 0.000 2.360 37 E HA 0.331 4.681 4.350 -0.000 0.000 0.269 37 E C 0.005 176.540 176.600 -0.109 0.000 1.022 37 E CA -0.100 56.284 56.400 -0.027 0.000 0.887 37 E CB 0.593 30.318 29.700 0.042 0.000 0.990 37 E HN 0.045 nan 8.360 nan 0.000 0.426 38 K N 2.025 122.350 120.400 -0.126 0.000 2.276 38 K HA 0.269 4.589 4.320 -0.000 0.000 0.283 38 K C -0.338 176.083 176.600 -0.299 0.000 1.044 38 K CA -0.364 55.805 56.287 -0.197 0.000 0.944 38 K CB 1.176 33.570 32.500 -0.177 0.000 1.012 38 K HN 0.386 nan 8.250 nan 0.000 0.472 39 V N -0.242 119.452 119.914 -0.367 0.000 2.808 39 V HA 0.398 4.518 4.120 -0.000 0.000 0.308 39 V C -0.728 175.168 176.094 -0.331 0.000 1.099 39 V CA -1.079 60.958 62.300 -0.437 0.000 0.920 39 V CB 1.414 32.862 31.823 -0.625 0.000 1.014 39 V HN 0.768 nan 8.190 nan 0.000 0.425 40 H N 4.204 123.199 119.070 -0.125 0.000 2.690 40 H HA 0.597 5.153 4.556 -0.000 0.000 0.314 40 H C -0.668 174.627 175.328 -0.054 0.000 1.069 40 H CA -0.395 55.611 56.048 -0.071 0.000 1.436 40 H CB 1.413 31.164 29.762 -0.018 0.000 1.462 40 H HN 0.534 nan 8.280 nan 0.000 0.511 41 L N 4.089 125.339 121.223 0.045 0.000 2.290 41 L HA 0.283 4.623 4.340 -0.000 0.000 0.284 41 L C -0.049 176.983 176.870 0.270 0.000 1.078 41 L CA -0.052 54.806 54.840 0.031 0.000 0.815 41 L CB 0.586 42.381 42.059 -0.440 0.000 1.162 41 L HN 0.535 nan 8.230 nan 0.000 0.435 42 K N 4.083 124.751 120.400 0.448 0.000 2.651 42 K HA 0.457 4.777 4.320 -0.000 0.000 0.259 42 K C -1.077 175.720 176.600 0.328 0.000 1.017 42 K CA -0.268 56.240 56.287 0.369 0.000 0.897 42 K CB 0.662 33.284 32.500 0.203 0.000 1.262 42 K HN 0.416 nan 8.250 nan 0.000 0.460 43 I N 2.493 123.138 120.570 0.124 0.000 2.752 43 I HA 0.034 4.204 4.170 -0.000 0.000 0.287 43 I C 0.343 176.553 176.117 0.156 0.000 1.188 43 I CA 0.241 61.496 61.300 -0.074 0.000 1.427 43 I CB 0.526 38.260 38.000 -0.443 0.000 1.365 43 I HN 0.602 nan 8.210 nan 0.000 0.585 44 D N 8.218 128.837 120.400 0.365 0.000 2.359 44 D HA 0.216 4.856 4.640 -0.000 0.000 0.230 44 D C -1.755 174.614 176.300 0.115 0.000 1.118 44 D CA -2.172 51.931 54.000 0.171 0.000 0.844 44 D CB 1.831 42.678 40.800 0.078 0.000 1.059 44 D HN 0.153 nan 8.370 nan 0.000 0.493 45 P HA -0.125 nan 4.420 nan 0.000 0.217 45 P C 1.025 178.341 177.300 0.026 0.000 1.151 45 P CA 1.052 64.165 63.100 0.023 0.000 0.849 45 P CB 0.351 32.057 31.700 0.011 0.000 0.787 46 S N -1.550 114.167 115.700 0.029 0.000 2.522 46 S HA 0.023 4.493 4.470 -0.000 0.000 0.227 46 S C 0.820 175.433 174.600 0.022 0.000 0.986 46 S CA 0.423 58.634 58.200 0.018 0.000 0.929 46 S CB -0.245 62.962 63.200 0.010 0.000 0.769 46 S HN -0.063 nan 8.310 nan 0.000 0.529 47 V N 3.391 123.331 119.914 0.044 0.000 2.311 47 V HA 0.231 4.351 4.120 -0.000 0.000 0.275 47 V C -1.868 174.296 176.094 0.118 0.000 1.022 47 V CA -1.643 60.683 62.300 0.044 0.000 0.830 47 V CB 1.262 33.046 31.823 -0.065 0.000 1.012 47 V HN 0.092 nan 8.190 nan 0.000 0.452 48 P HA -0.044 nan 4.420 nan 0.000 0.216 48 P C 0.361 177.704 177.300 0.073 0.000 1.153 48 P CA 1.067 64.197 63.100 0.050 0.000 0.848 48 P CB 0.263 31.977 31.700 0.025 0.000 0.787 49 N N -1.252 117.511 118.700 0.104 0.000 2.447 49 N HA 0.322 5.062 4.740 -0.000 0.000 0.271 49 N C 1.160 176.812 175.510 0.238 0.000 1.226 49 N CA 0.382 53.503 53.050 0.118 0.000 0.980 49 N CB 0.097 38.632 38.487 0.081 0.000 1.206 49 N HN 0.088 nan 8.380 nan 0.000 0.558 50 G N 0.061 108.970 108.800 0.182 0.000 2.153 50 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.252 50 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.252 50 G C 0.188 175.222 174.900 0.224 0.000 0.994 50 G CA 0.204 45.457 45.100 0.254 0.000 0.698 50 G HN 0.526 nan 8.290 nan 0.000 0.521 51 R N -0.879 119.597 120.500 -0.040 0.000 2.583 51 R HA 0.675 5.015 4.340 -0.000 0.000 0.268 51 R C 0.472 176.688 176.300 -0.141 0.000 1.101 51 R CA 0.261 56.110 56.100 -0.418 0.000 1.180 51 R CB 0.333 30.356 30.300 -0.461 0.000 1.128 51 R HN 0.474 nan 8.270 nan 0.000 0.568 52 F N -2.617 117.289 119.950 -0.074 0.000 2.640 52 F HA 0.321 4.848 4.527 -0.000 0.000 0.324 52 F C -0.058 175.802 175.800 0.100 0.000 1.077 52 F CA -1.505 56.545 58.000 0.084 0.000 0.965 52 F CB 0.369 39.465 39.000 0.158 0.000 1.351 52 F HN 0.295 nan 8.300 nan 0.000 0.487 53 H N 2.801 122.110 119.070 0.399 0.000 3.046 53 H HA 0.156 4.712 4.556 -0.000 0.000 0.303 53 H C -1.902 173.438 175.328 0.020 0.000 1.002 53 H CA -1.596 54.499 56.048 0.078 0.000 1.460 53 H CB 1.288 31.003 29.762 -0.077 0.000 1.493 53 H HN 0.340 nan 8.280 nan 0.000 0.559 54 P HA -0.226 nan 4.420 nan 0.000 0.219 54 P C 1.386 178.755 177.300 0.115 0.000 1.149 54 P CA 1.630 64.765 63.100 0.059 0.000 0.835 54 P CB 0.113 31.770 31.700 -0.071 0.000 0.778 55 R N -2.036 118.495 120.500 0.051 0.000 2.152 55 R HA -0.085 4.255 4.340 -0.000 0.000 0.232 55 R C 1.308 177.488 176.300 -0.199 0.000 1.117 55 R CA 1.039 56.988 56.100 -0.251 0.000 0.981 55 R CB -0.518 29.377 30.300 -0.676 0.000 0.870 55 R HN 0.270 nan 8.270 nan 0.000 0.451 56 F N 0.453 120.523 119.950 0.201 0.000 2.797 56 F HA 0.124 4.651 4.527 0.000 0.000 0.302 56 F C 0.388 176.229 175.800 0.067 0.000 1.130 56 F CA -0.962 57.066 58.000 0.047 0.000 1.387 56 F CB -0.438 38.490 39.000 -0.120 0.000 1.107 56 F HN -0.230 nan 8.300 nan 0.000 0.577 57 D N 0.229 120.873 120.400 0.407 0.000 2.487 57 D HA 0.339 4.979 4.640 -0.000 0.000 0.243 57 D C 1.353 177.762 176.300 0.181 0.000 1.154 57 D CA 1.676 55.891 54.000 0.358 0.000 0.876 57 D CB 0.594 41.547 40.800 0.255 0.000 1.161 57 D HN 0.421 nan 8.370 nan 0.000 0.478 58 G N 2.532 111.417 108.800 0.141 0.000 2.213 58 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.236 58 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.236 58 G C 0.466 175.401 174.900 0.058 0.000 0.991 58 G CA -0.262 44.885 45.100 0.078 0.000 0.629 58 G HN 0.514 nan 8.290 nan 0.000 0.517 59 Q N 0.726 120.550 119.800 0.039 0.000 2.454 59 Q HA 0.483 4.823 4.340 -0.000 0.000 0.247 59 Q C -0.224 175.771 176.000 -0.008 0.000 1.028 59 Q CA 0.870 56.670 55.803 -0.005 0.000 0.910 59 Q CB 0.797 29.490 28.738 -0.075 0.000 1.276 59 Q HN 0.273 nan 8.270 nan 0.000 0.489 60 T N 1.428 115.971 114.554 -0.019 0.000 2.934 60 T HA 0.504 4.854 4.350 -0.000 0.000 0.328 60 T C 0.010 174.643 174.700 -0.112 0.000 1.068 60 T CA -0.547 61.534 62.100 -0.032 0.000 1.018 60 T CB 1.047 69.944 68.868 0.048 0.000 1.009 60 T HN 0.631 nan 8.240 nan 0.000 0.471 61 G N 1.455 110.154 108.800 -0.168 0.000 2.642 61 G HA2 0.643 4.603 3.960 -0.000 0.000 0.291 61 G HA3 0.643 4.603 3.960 -0.000 0.000 0.291 61 G C -0.723 174.074 174.900 -0.170 0.000 1.345 61 G CA -0.588 44.409 45.100 -0.173 0.000 1.043 61 G HN 0.504 nan 8.290 nan 0.000 0.528 62 T N 0.345 114.813 114.554 -0.144 0.000 2.809 62 T HA 0.385 4.735 4.350 -0.000 0.000 0.284 62 T C -0.021 174.615 174.700 -0.107 0.000 0.992 62 T CA -0.257 61.771 62.100 -0.120 0.000 0.957 62 T CB 1.573 70.391 68.868 -0.084 0.000 0.942 62 T HN 0.315 nan 8.240 nan 0.000 0.439 63 V N 4.502 124.348 119.914 -0.113 0.000 2.540 63 V HA 0.111 4.231 4.120 -0.000 0.000 0.297 63 V C 0.479 176.578 176.094 0.008 0.000 1.024 63 V CA 0.417 62.683 62.300 -0.056 0.000 1.105 63 V CB 0.186 31.982 31.823 -0.046 0.000 0.938 63 V HN 0.793 nan 8.190 nan 0.000 0.482 64 E N 4.426 124.644 120.200 0.029 0.000 3.132 64 E HA 0.473 4.823 4.350 -0.000 0.000 0.241 64 E C 0.396 177.023 176.600 0.045 0.000 1.196 64 E CA 0.365 56.781 56.400 0.027 0.000 0.869 64 E CB 1.310 31.008 29.700 -0.002 0.000 1.387 64 E HN 0.999 nan 8.360 nan 0.000 0.393 65 G N 2.526 111.369 108.800 0.072 0.000 2.796 65 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.571 65 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.571 65 G C -0.464 174.467 174.900 0.052 0.000 1.370 65 G CA -0.225 44.905 45.100 0.050 0.000 0.856 65 G HN 0.404 nan 8.290 nan 0.000 0.538 66 K N -1.380 119.007 120.400 -0.023 0.000 2.495 66 K HA 0.814 5.134 4.320 -0.000 0.000 0.268 66 K C -0.698 175.865 176.600 -0.062 0.000 1.008 66 K CA -1.076 55.160 56.287 -0.086 0.000 0.882 66 K CB 2.060 34.368 32.500 -0.320 0.000 1.443 66 K HN 0.727 nan 8.250 nan 0.000 0.447 67 Q N 0.432 120.198 119.800 -0.057 0.000 2.337 67 Q HA 0.403 4.743 4.340 -0.000 0.000 0.264 67 Q C -0.072 175.907 176.000 -0.035 0.000 1.007 67 Q CA 0.307 56.093 55.803 -0.029 0.000 0.727 67 Q CB 1.408 30.146 28.738 0.001 0.000 1.256 67 Q HN 0.974 nan 8.270 nan 0.000 0.467 68 G N 3.395 112.171 108.800 -0.041 0.000 2.550 68 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.277 68 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.277 68 G C 0.170 175.029 174.900 -0.068 0.000 1.190 68 G CA 0.296 45.375 45.100 -0.035 0.000 0.971 68 G HN 0.698 nan 8.290 nan 0.000 0.559 69 D N 1.459 121.832 120.400 -0.046 0.000 2.305 69 D HA 0.371 5.010 4.640 -0.000 0.000 0.206 69 D C 1.753 178.000 176.300 -0.087 0.000 0.974 69 D CA 1.065 55.023 54.000 -0.070 0.000 0.871 69 D CB -0.290 40.505 40.800 -0.010 0.000 0.947 69 D HN 0.866 nan 8.370 nan 0.000 0.516 70 A N 0.262 123.076 122.820 -0.011 0.000 2.466 70 A HA 0.225 4.545 4.320 -0.000 0.000 0.238 70 A C -0.482 177.107 177.584 0.008 0.000 1.074 70 A CA 0.110 52.192 52.037 0.075 0.000 0.774 70 A CB 0.067 19.127 19.000 0.100 0.000 1.015 70 A HN 0.008 nan 8.150 nan 0.000 0.498 71 Y N 0.016 120.363 120.300 0.078 0.000 2.488 71 Y HA 0.446 4.996 4.550 -0.000 0.000 0.325 71 Y C 0.615 176.528 175.900 0.021 0.000 1.204 71 Y CA -0.195 57.935 58.100 0.051 0.000 1.229 71 Y CB 1.614 40.100 38.460 0.045 0.000 1.274 71 Y HN 0.522 nan 8.280 nan 0.000 0.493 72 K N 1.867 122.368 120.400 0.168 0.000 2.367 72 K HA 0.530 4.850 4.320 -0.000 0.000 0.263 72 K C -1.579 175.040 176.600 0.031 0.000 1.000 72 K CA -0.495 55.833 56.287 0.069 0.000 0.891 72 K CB 1.378 33.900 32.500 0.036 0.000 1.117 72 K HN 0.313 nan 8.250 nan 0.000 0.443 73 V N 2.820 122.716 119.914 -0.030 0.000 2.459 73 V HA 0.204 4.324 4.120 -0.000 0.000 0.295 73 V C -0.300 175.716 176.094 -0.131 0.000 1.029 73 V CA -0.960 61.281 62.300 -0.098 0.000 0.874 73 V CB 1.738 33.462 31.823 -0.166 0.000 0.985 73 V HN 0.639 nan 8.190 nan 0.000 0.438 74 D N 4.709 125.036 120.400 -0.122 0.000 2.232 74 D HA 0.628 5.268 4.640 -0.000 0.000 0.242 74 D C -0.140 176.064 176.300 -0.159 0.000 1.093 74 D CA 0.136 54.059 54.000 -0.129 0.000 0.845 74 D CB 2.007 42.753 40.800 -0.090 0.000 1.124 74 D HN 0.596 nan 8.370 nan 0.000 0.467 75 I N -2.112 118.341 120.570 -0.196 0.000 3.264 75 I HA 0.651 4.821 4.170 -0.000 0.000 0.315 75 I C -1.094 174.922 176.117 -0.168 0.000 1.154 75 I CA -1.136 60.044 61.300 -0.200 0.000 0.962 75 I CB 2.121 39.945 38.000 -0.294 0.000 1.265 75 I HN -0.062 nan 8.210 nan 0.000 0.463 76 V N 1.964 121.801 119.914 -0.128 0.000 2.376 76 V HA 0.309 4.429 4.120 -0.000 0.000 0.287 76 V C -1.039 175.017 176.094 -0.065 0.000 1.015 76 V CA -0.182 62.066 62.300 -0.088 0.000 0.834 76 V CB 1.178 32.967 31.823 -0.057 0.000 1.001 76 V HN 0.727 nan 8.190 nan 0.000 0.428 77 D N 4.136 124.504 120.400 -0.054 0.000 2.393 77 D HA 0.498 5.138 4.640 -0.000 0.000 0.232 77 D C 1.020 177.331 176.300 0.018 0.000 1.192 77 D CA 1.558 55.567 54.000 0.015 0.000 0.882 77 D CB 1.039 41.879 40.800 0.067 0.000 1.038 77 D HN 0.781 nan 8.370 nan 0.000 0.499 78 G N 3.921 112.733 108.800 0.019 0.000 2.846 78 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.317 78 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.317 78 G C 0.935 175.835 174.900 -0.000 0.000 1.210 78 G CA 0.447 45.554 45.100 0.011 0.000 0.972 78 G HN 0.856 nan 8.290 nan 0.000 0.567 79 G N 0.372 109.171 108.800 -0.002 0.000 3.228 79 G HA2 0.487 4.447 3.960 -0.000 0.000 0.245 79 G HA3 0.487 4.447 3.960 -0.000 0.000 0.245 79 G C 0.443 175.335 174.900 -0.013 0.000 1.051 79 G CA 1.129 46.224 45.100 -0.008 0.000 0.809 79 G HN 0.698 nan 8.290 nan 0.000 0.531 80 K N 1.203 121.595 120.400 -0.013 0.000 2.156 80 K HA 0.378 4.698 4.320 -0.000 0.000 0.271 80 K C -0.633 175.944 176.600 -0.038 0.000 0.995 80 K CA -0.484 55.792 56.287 -0.019 0.000 0.890 80 K CB 1.298 33.793 32.500 -0.009 0.000 1.073 80 K HN 0.060 nan 8.250 nan 0.000 0.454 81 E N 2.920 123.094 120.200 -0.044 0.000 2.313 81 E HA 0.141 4.491 4.350 -0.000 0.000 0.276 81 E C -1.099 175.453 176.600 -0.079 0.000 1.031 81 E CA -0.021 56.341 56.400 -0.063 0.000 0.857 81 E CB 0.895 30.566 29.700 -0.049 0.000 1.040 81 E HN 0.342 nan 8.360 nan 0.000 0.408 82 K N 1.649 121.976 120.400 -0.123 0.000 2.527 82 K HA 0.336 4.656 4.320 -0.000 0.000 0.260 82 K C -1.421 175.074 176.600 -0.175 0.000 0.937 82 K CA -0.760 55.435 56.287 -0.153 0.000 0.826 82 K CB 2.352 34.713 32.500 -0.232 0.000 1.359 82 K HN 0.334 nan 8.250 nan 0.000 0.434 83 T N 2.594 117.067 114.554 -0.135 0.000 2.758 83 T HA 0.475 4.825 4.350 -0.000 0.000 0.285 83 T C -0.112 174.518 174.700 -0.118 0.000 0.981 83 T CA -0.506 61.526 62.100 -0.114 0.000 0.965 83 T CB 0.277 69.110 68.868 -0.058 0.000 0.927 83 T HN 0.298 nan 8.240 nan 0.000 0.448 84 I N 3.969 124.452 120.570 -0.145 0.000 2.377 84 I HA 0.391 4.561 4.170 -0.000 0.000 0.293 84 I C -0.175 175.940 176.117 -0.002 0.000 0.987 84 I CA -1.052 60.187 61.300 -0.102 0.000 1.185 84 I CB 1.517 39.375 38.000 -0.237 0.000 1.341 84 I HN 0.354 nan 8.210 nan 0.000 0.455 85 I N 7.222 127.836 120.570 0.072 0.000 2.291 85 I HA 0.326 4.496 4.170 -0.000 0.000 0.292 85 I C -0.146 176.079 176.117 0.180 0.000 1.064 85 I CA -0.116 61.250 61.300 0.110 0.000 1.269 85 I CB 0.937 38.996 38.000 0.100 0.000 1.418 85 I HN 0.244 nan 8.210 nan 0.000 0.485 86 V N 6.647 126.686 119.914 0.208 0.000 2.932 86 V HA 0.555 4.675 4.120 -0.000 0.000 0.307 86 V C 0.085 176.377 176.094 0.329 0.000 1.147 86 V CA -0.363 62.118 62.300 0.301 0.000 0.951 86 V CB 2.594 34.629 31.823 0.354 0.000 1.031 86 V HN 0.880 nan 8.190 nan 0.000 0.426 87 T N 3.364 118.135 114.554 0.361 0.000 2.874 87 T HA 0.623 4.973 4.350 -0.000 0.000 0.281 87 T C 1.378 176.266 174.700 0.313 0.000 0.994 87 T CA 0.211 62.515 62.100 0.341 0.000 1.015 87 T CB 1.555 70.569 68.868 0.243 0.000 1.028 87 T HN 1.515 nan 8.240 nan 0.000 0.523 88 A N 1.408 124.432 122.820 0.341 0.000 1.940 88 A HA 0.088 4.408 4.320 -0.000 0.000 0.219 88 A C 2.704 180.382 177.584 0.157 0.000 1.176 88 A CA 2.139 54.363 52.037 0.311 0.000 0.631 88 A CB -1.679 17.526 19.000 0.341 0.000 0.814 88 A HN 1.411 nan 8.150 nan 0.000 0.446 89 A N -0.906 121.920 122.820 0.011 0.000 1.971 89 A HA -0.263 4.057 4.320 -0.000 0.000 0.222 89 A C 1.702 179.149 177.584 -0.229 0.000 1.182 89 A CA 1.874 53.794 52.037 -0.195 0.000 0.649 89 A CB -0.888 17.853 19.000 -0.432 0.000 0.818 89 A HN 0.727 nan 8.150 nan 0.000 0.458 90 H N -1.781 117.378 119.070 0.147 0.000 2.507 90 H HA 0.501 5.057 4.556 -0.000 0.000 0.294 90 H C -0.314 175.131 175.328 0.195 0.000 1.064 90 H CA -0.033 56.122 56.048 0.178 0.000 1.138 90 H CB -0.181 29.714 29.762 0.221 0.000 1.515 90 H HN 0.334 nan 8.280 nan 0.000 0.547 91 L N 0.988 122.329 121.223 0.196 0.000 2.333 91 L HA 0.587 4.927 4.340 -0.000 0.000 0.263 91 L C -0.133 176.807 176.870 0.116 0.000 1.014 91 L CA -1.051 53.819 54.840 0.052 0.000 0.820 91 L CB 2.249 44.158 42.059 -0.251 0.000 1.352 91 L HN -0.074 nan 8.230 nan 0.000 0.421 92 R N 1.171 121.705 120.500 0.057 0.000 2.668 92 R HA 0.456 4.796 4.340 -0.000 0.000 0.272 92 R C -1.101 175.248 176.300 0.082 0.000 1.019 92 R CA -0.958 55.244 56.100 0.170 0.000 0.894 92 R CB 2.275 32.700 30.300 0.209 0.000 1.228 92 R HN 0.577 nan 8.270 nan 0.000 0.460 93 R N 1.537 122.153 120.500 0.194 0.000 2.442 93 R HA 0.056 4.396 4.340 -0.000 0.000 0.291 93 R C 0.332 176.613 176.300 -0.031 0.000 1.069 93 R CA -0.067 56.091 56.100 0.097 0.000 1.022 93 R CB 0.859 31.261 30.300 0.170 0.000 0.976 93 R HN 0.488 nan 8.270 nan 0.000 0.443 94 Q N 2.741 122.399 119.800 -0.237 0.000 2.327 94 Q HA 0.017 4.357 4.340 -0.000 0.000 0.254 94 Q C -0.631 175.357 176.000 -0.021 0.000 0.952 94 Q CA 0.011 55.645 55.803 -0.282 0.000 0.884 94 Q CB 0.705 29.177 28.738 -0.443 0.000 1.224 94 Q HN 0.528 nan 8.270 nan 0.000 0.422 95 E N 0.000 120.251 120.200 0.086 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.439 56.400 0.065 0.000 0.976 95 E CB 0.000 29.718 29.700 0.029 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440