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 3cce_1_Q 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 -0.002 0.000 0.726 2 S N -1.247 114.451 115.700 -0.003 0.000 2.421 2 S HA 0.198 4.668 4.470 -0.000 0.000 0.224 2 S C 0.836 175.434 174.600 -0.003 0.000 1.035 2 S CA 0.887 59.085 58.200 -0.003 0.000 0.953 2 S CB -0.321 62.877 63.200 -0.004 0.000 0.810 2 S HN 0.726 nan 8.310 nan 0.000 0.497 3 S N 0.835 116.532 115.700 -0.004 0.000 2.677 3 S HA 0.647 5.117 4.470 -0.000 0.000 0.304 3 S C -0.431 174.168 174.600 -0.002 0.000 1.108 3 S CA -0.829 57.368 58.200 -0.004 0.000 0.944 3 S CB 1.366 64.562 63.200 -0.007 0.000 1.127 3 S HN 0.156 nan 8.310 nan 0.000 0.511 4 N N -0.216 118.484 118.700 -0.000 0.000 2.433 4 N HA 0.299 5.039 4.740 -0.000 0.000 0.270 4 N C 0.239 175.755 175.510 0.011 0.000 1.354 4 N CA -0.097 52.957 53.050 0.006 0.000 0.889 4 N CB 0.427 38.919 38.487 0.007 0.000 1.285 4 N HN 0.866 nan 8.380 nan 0.000 0.503 5 G N 0.423 109.222 108.800 -0.001 0.000 2.634 5 G HA2 0.202 4.162 3.960 -0.000 0.000 0.255 5 G HA3 0.202 4.162 3.960 -0.000 0.000 0.255 5 G C -1.366 173.521 174.900 -0.021 0.000 1.205 5 G CA -0.822 44.272 45.100 -0.011 0.000 0.884 5 G HN 0.084 nan 8.290 nan 0.000 0.549 6 P HA -0.032 nan 4.420 nan 0.000 0.217 6 P C 1.559 178.735 177.300 -0.206 0.000 1.150 6 P CA 0.763 63.743 63.100 -0.200 0.000 0.832 6 P CB 0.135 31.637 31.700 -0.329 0.000 0.787 7 L N -0.788 120.352 121.223 -0.139 0.000 2.645 7 L HA 0.080 4.420 4.340 -0.000 0.000 0.235 7 L C 1.132 177.961 176.870 -0.069 0.000 1.150 7 L CA -0.021 54.752 54.840 -0.113 0.000 0.911 7 L CB -0.765 41.236 42.059 -0.096 0.000 1.077 7 L HN 0.067 nan 8.230 nan 0.000 0.438 8 E N 1.841 122.010 120.200 -0.051 0.000 2.351 8 E HA 0.062 4.412 4.350 -0.000 0.000 0.266 8 E C 0.882 177.468 176.600 -0.024 0.000 1.031 8 E CA 0.748 57.131 56.400 -0.028 0.000 0.911 8 E CB 0.868 30.559 29.700 -0.014 0.000 0.986 8 E HN 0.377 nan 8.360 nan 0.000 0.446 9 G N 3.950 112.738 108.800 -0.021 0.000 2.198 9 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.260 9 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.260 9 G C 0.539 175.427 174.900 -0.020 0.000 1.025 9 G CA 0.814 45.905 45.100 -0.016 0.000 0.769 9 G HN 0.693 nan 8.290 nan 0.000 0.507 10 T N -3.076 111.460 114.554 -0.031 0.000 3.215 10 T HA 0.401 4.751 4.350 -0.000 0.000 0.271 10 T C 1.610 176.291 174.700 -0.032 0.000 1.012 10 T CA 0.477 62.555 62.100 -0.036 0.000 0.899 10 T CB 0.492 69.322 68.868 -0.063 0.000 1.089 10 T HN 0.310 nan 8.240 nan 0.000 0.552 11 R N 1.219 121.705 120.500 -0.023 0.000 2.083 11 R HA -0.039 4.301 4.340 -0.000 0.000 0.237 11 R C 2.319 178.610 176.300 -0.015 0.000 1.137 11 R CA 2.057 58.146 56.100 -0.019 0.000 0.951 11 R CB -0.984 29.308 30.300 -0.014 0.000 0.851 11 R HN 0.558 nan 8.270 nan 0.000 0.434 12 G N 1.588 110.381 108.800 -0.011 0.000 2.454 12 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.214 12 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.214 12 G C 1.335 176.232 174.900 -0.005 0.000 1.217 12 G CA 0.958 46.054 45.100 -0.006 0.000 0.799 12 G HN 0.472 nan 8.290 nan 0.000 0.538 13 K N 0.196 120.593 120.400 -0.005 0.000 2.280 13 K HA 0.090 4.410 4.320 -0.000 0.000 0.202 13 K C 1.434 178.027 176.600 -0.012 0.000 1.047 13 K CA 0.944 57.230 56.287 -0.000 0.000 0.942 13 K CB -0.244 32.261 32.500 0.007 0.000 0.739 13 K HN 0.338 nan 8.250 nan 0.000 0.457 14 L N 0.951 122.158 121.223 -0.026 0.000 3.062 14 L HA 0.299 4.639 4.340 -0.000 0.000 0.255 14 L C -0.231 176.625 176.870 -0.024 0.000 1.274 14 L CA -0.427 54.390 54.840 -0.038 0.000 1.047 14 L CB 0.222 42.241 42.059 -0.067 0.000 1.402 14 L HN 0.146 nan 8.230 nan 0.000 0.550 15 K N 0.738 121.130 120.400 -0.012 0.000 2.427 15 K HA 0.355 4.675 4.320 -0.000 0.000 0.252 15 K C -0.724 175.876 176.600 0.000 0.000 0.931 15 K CA -0.578 55.704 56.287 -0.007 0.000 0.793 15 K CB 2.151 34.646 32.500 -0.008 0.000 1.211 15 K HN 0.023 nan 8.250 nan 0.000 0.426 16 N N 1.978 120.680 118.700 0.002 0.000 2.515 16 N HA 0.128 4.868 4.740 -0.000 0.000 0.279 16 N C -0.998 174.514 175.510 0.004 0.000 1.164 16 N CA -0.538 52.515 53.050 0.006 0.000 0.982 16 N CB 0.860 39.351 38.487 0.007 0.000 1.170 16 N HN 0.263 nan 8.380 nan 0.000 0.474 17 K N 1.965 122.369 120.400 0.006 0.000 2.270 17 K HA 0.145 4.465 4.320 -0.000 0.000 0.276 17 K C -1.689 174.914 176.600 0.004 0.000 1.023 17 K CA -1.546 54.743 56.287 0.004 0.000 0.955 17 K CB 0.748 33.251 32.500 0.005 0.000 0.975 17 K HN 0.264 nan 8.250 nan 0.000 0.471 18 P HA -0.276 nan 4.420 nan 0.000 0.222 18 P C 0.328 177.630 177.300 0.003 0.000 1.159 18 P CA 1.736 64.838 63.100 0.002 0.000 0.920 18 P CB 0.172 31.873 31.700 0.002 0.000 0.793 19 R N -1.166 119.336 120.500 0.003 0.000 2.328 19 R HA -0.076 4.264 4.340 -0.000 0.000 0.207 19 R C 0.431 176.734 176.300 0.005 0.000 1.056 19 R CA 0.975 57.077 56.100 0.004 0.000 1.016 19 R CB -0.500 29.802 30.300 0.004 0.000 0.872 19 R HN 0.296 nan 8.270 nan 0.000 0.471 20 D N -0.622 119.782 120.400 0.006 0.000 2.402 20 D HA 0.040 4.680 4.640 -0.000 0.000 0.216 20 D C 0.372 176.676 176.300 0.007 0.000 1.128 20 D CA -0.077 53.927 54.000 0.007 0.000 0.833 20 D CB 0.346 41.152 40.800 0.010 0.000 0.971 20 D HN -0.032 nan 8.370 nan 0.000 0.503 21 R N 0.712 121.215 120.500 0.005 0.000 2.893 21 R HA 0.384 4.724 4.340 -0.000 0.000 0.279 21 R C 0.752 177.054 176.300 0.004 0.000 1.076 21 R CA 0.873 56.975 56.100 0.004 0.000 1.203 21 R CB 0.086 30.387 30.300 0.003 0.000 1.137 21 R HN 0.220 nan 8.270 nan 0.000 0.541 22 G N 0.494 109.296 108.800 0.003 0.000 2.860 22 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.553 22 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.553 22 G C -0.623 174.279 174.900 0.004 0.000 1.439 22 G CA -0.292 44.810 45.100 0.003 0.000 0.879 22 G HN 0.666 nan 8.290 nan 0.000 0.545 23 T N 1.289 115.845 114.554 0.003 0.000 2.946 23 T HA 0.423 4.773 4.350 -0.000 0.000 0.312 23 T C 1.025 175.727 174.700 0.002 0.000 1.066 23 T CA 0.793 62.895 62.100 0.003 0.000 1.138 23 T CB 0.621 69.491 68.868 0.003 0.000 1.014 23 T HN 0.921 nan 8.240 nan 0.000 0.544 24 S N 3.019 118.719 115.700 -0.000 0.000 2.646 24 S HA 0.426 4.896 4.470 -0.000 0.000 0.276 24 S C -2.151 172.448 174.600 -0.002 0.000 1.222 24 S CA -1.200 56.999 58.200 -0.002 0.000 1.014 24 S CB 0.545 63.740 63.200 -0.008 0.000 0.991 24 S HN 0.504 nan 8.310 nan 0.000 0.533 25 P HA 0.193 nan 4.420 nan 0.000 0.267 25 P C -2.042 175.259 177.300 0.001 0.000 1.205 25 P CA -0.891 62.211 63.100 0.002 0.000 0.765 25 P CB 0.040 31.743 31.700 0.005 0.000 0.828 26 P HA -0.128 nan 4.420 nan 0.000 0.225 26 P C 1.481 178.784 177.300 0.005 0.000 1.156 26 P CA 0.640 63.742 63.100 0.003 0.000 0.787 26 P CB 0.193 31.895 31.700 0.003 0.000 0.802 27 Q N 1.491 121.292 119.800 0.003 0.000 2.045 27 Q HA -0.230 4.110 4.340 -0.000 0.000 0.206 27 Q C 2.250 178.252 176.000 0.003 0.000 0.991 27 Q CA 2.123 57.926 55.803 -0.000 0.000 0.851 27 Q CB -0.529 28.208 28.738 -0.002 0.000 0.911 27 Q HN 0.250 nan 8.270 nan 0.000 0.418 28 R N -0.854 119.655 120.500 0.015 0.000 2.193 28 R HA 0.156 4.496 4.340 -0.000 0.000 0.213 28 R C 1.853 178.190 176.300 0.061 0.000 1.055 28 R CA 0.960 57.083 56.100 0.039 0.000 0.995 28 R CB -0.386 29.945 30.300 0.051 0.000 0.893 28 R HN 0.209 nan 8.270 nan 0.000 0.459 29 A N 1.140 123.981 122.820 0.034 0.000 2.168 29 A HA 0.096 4.416 4.320 -0.000 0.000 0.215 29 A C 1.584 179.209 177.584 0.069 0.000 1.152 29 A CA 0.675 52.734 52.037 0.037 0.000 0.716 29 A CB 0.274 19.278 19.000 0.007 0.000 0.794 29 A HN 0.192 nan 8.150 nan 0.000 0.465 30 V N -0.549 119.399 119.914 0.055 0.000 3.432 30 V HA 0.104 4.224 4.120 -0.000 0.000 0.298 30 V C 0.384 176.499 176.094 0.035 0.000 1.464 30 V CA -0.149 62.182 62.300 0.052 0.000 1.046 30 V CB -0.183 31.652 31.823 0.021 0.000 0.887 30 V HN 0.447 nan 8.190 nan 0.000 0.441 31 E N 2.248 122.454 120.200 0.011 0.000 2.467 31 E HA -0.013 4.337 4.350 -0.000 0.000 0.264 31 E C 0.035 176.516 176.600 -0.199 0.000 1.020 31 E CA 0.677 56.979 56.400 -0.164 0.000 0.945 31 E CB 0.349 29.887 29.700 -0.271 0.000 0.942 31 E HN 0.342 nan 8.360 nan 0.000 0.449 32 E N 3.160 123.151 120.200 -0.348 0.000 2.145 32 E HA 0.262 4.612 4.350 -0.000 0.000 0.270 32 E C -0.840 175.512 176.600 -0.413 0.000 0.906 32 E CA -0.447 55.862 56.400 -0.152 0.000 0.761 32 E CB 0.746 30.420 29.700 -0.042 0.000 1.116 32 E HN 0.328 nan 8.360 nan 0.000 0.408 33 F N 1.082 121.084 119.950 0.087 0.000 2.492 33 F HA 0.318 4.845 4.527 -0.000 0.000 0.327 33 F C 0.863 176.689 175.800 0.043 0.000 1.079 33 F CA -0.810 57.137 58.000 -0.089 0.000 0.967 33 F CB 1.443 40.176 39.000 -0.446 0.000 1.169 33 F HN 0.130 nan 8.300 nan 0.000 0.472 34 D N 0.709 121.216 120.400 0.179 0.000 2.217 34 D HA 0.180 4.820 4.640 -0.000 0.000 0.248 34 D C -0.940 175.423 176.300 0.103 0.000 1.008 34 D CA -0.446 53.630 54.000 0.128 0.000 0.914 34 D CB 1.333 42.175 40.800 0.070 0.000 1.182 34 D HN 0.391 nan 8.370 nan 0.000 0.451 35 D N -0.331 120.123 120.400 0.089 0.000 2.472 35 D HA 0.314 4.954 4.640 -0.000 0.000 0.237 35 D C 1.541 177.858 176.300 0.028 0.000 1.141 35 D CA 0.801 54.835 54.000 0.058 0.000 0.875 35 D CB 0.649 41.478 40.800 0.049 0.000 1.192 35 D HN 0.668 nan 8.370 nan 0.000 0.450 36 G N 1.551 110.354 108.800 0.006 0.000 2.268 36 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.240 36 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.240 36 G C 0.289 175.176 174.900 -0.021 0.000 1.010 36 G CA -0.072 45.023 45.100 -0.009 0.000 0.618 36 G HN 0.547 nan 8.290 nan 0.000 0.516 37 E N 1.428 121.620 120.200 -0.013 0.000 2.360 37 E HA 0.303 4.653 4.350 -0.000 0.000 0.269 37 E C 0.134 176.681 176.600 -0.089 0.000 1.022 37 E CA -0.159 56.226 56.400 -0.025 0.000 0.887 37 E CB 0.518 30.239 29.700 0.035 0.000 0.990 37 E HN 0.107 nan 8.360 nan 0.000 0.426 38 K N 1.949 122.283 120.400 -0.110 0.000 2.249 38 K HA 0.268 4.588 4.320 -0.000 0.000 0.280 38 K C -0.323 176.115 176.600 -0.270 0.000 1.033 38 K CA -0.381 55.798 56.287 -0.179 0.000 0.946 38 K CB 1.213 33.612 32.500 -0.168 0.000 1.005 38 K HN 0.351 nan 8.250 nan 0.000 0.469 39 V N -0.373 119.337 119.914 -0.339 0.000 2.686 39 V HA 0.374 4.494 4.120 -0.000 0.000 0.306 39 V C -0.596 175.302 176.094 -0.326 0.000 1.065 39 V CA -1.105 60.945 62.300 -0.416 0.000 0.894 39 V CB 1.274 32.735 31.823 -0.602 0.000 1.004 39 V HN 0.751 nan 8.190 nan 0.000 0.424 40 H N 3.942 122.933 119.070 -0.132 0.000 2.646 40 H HA 0.594 5.150 4.556 0.000 0.000 0.325 40 H C -0.719 174.566 175.328 -0.072 0.000 1.075 40 H CA -0.310 55.690 56.048 -0.080 0.000 1.421 40 H CB 1.504 31.252 29.762 -0.024 0.000 1.461 40 H HN 0.527 nan 8.280 nan 0.000 0.525 41 L N 3.899 125.154 121.223 0.053 0.000 2.264 41 L HA 0.326 4.666 4.340 -0.000 0.000 0.289 41 L C -0.255 176.783 176.870 0.281 0.000 1.044 41 L CA -0.172 54.685 54.840 0.029 0.000 0.807 41 L CB 0.857 42.653 42.059 -0.440 0.000 1.192 41 L HN 0.542 nan 8.230 nan 0.000 0.425 42 K N 3.975 124.651 120.400 0.460 0.000 2.616 42 K HA 0.460 4.780 4.320 -0.000 0.000 0.255 42 K C -1.211 175.595 176.600 0.343 0.000 0.995 42 K CA -0.266 56.248 56.287 0.379 0.000 0.860 42 K CB 0.782 33.404 32.500 0.203 0.000 1.264 42 K HN 0.424 nan 8.250 nan 0.000 0.451 43 I N 2.648 123.310 120.570 0.153 0.000 2.648 43 I HA 0.049 4.219 4.170 -0.000 0.000 0.284 43 I C 0.220 176.458 176.117 0.200 0.000 1.153 43 I CA 0.099 61.417 61.300 0.031 0.000 1.426 43 I CB 0.580 38.357 38.000 -0.371 0.000 1.381 43 I HN 0.615 nan 8.210 nan 0.000 0.571 44 D N 8.819 129.461 120.400 0.404 0.000 2.380 44 D HA 0.206 4.846 4.640 -0.000 0.000 0.230 44 D C -1.674 174.698 176.300 0.120 0.000 1.154 44 D CA -2.282 51.810 54.000 0.153 0.000 0.859 44 D CB 1.634 42.445 40.800 0.017 0.000 1.045 44 D HN 0.161 nan 8.370 nan 0.000 0.495 45 P HA -0.146 nan 4.420 nan 0.000 0.217 45 P C 1.023 178.339 177.300 0.027 0.000 1.151 45 P CA 1.116 64.230 63.100 0.023 0.000 0.849 45 P CB 0.343 32.050 31.700 0.011 0.000 0.787 46 S N -1.570 114.148 115.700 0.030 0.000 2.481 46 S HA 0.004 4.474 4.470 -0.000 0.000 0.231 46 S C 0.863 175.481 174.600 0.031 0.000 0.996 46 S CA 0.484 58.697 58.200 0.021 0.000 0.942 46 S CB -0.293 62.915 63.200 0.012 0.000 0.768 46 S HN -0.053 nan 8.310 nan 0.000 0.520 47 V N 3.477 123.427 119.914 0.061 0.000 2.318 47 V HA 0.219 4.339 4.120 -0.000 0.000 0.271 47 V C -1.811 174.372 176.094 0.149 0.000 1.030 47 V CA -1.630 60.720 62.300 0.084 0.000 0.844 47 V CB 1.127 32.953 31.823 0.005 0.000 1.015 47 V HN 0.105 nan 8.190 nan 0.000 0.460 48 P HA -0.033 nan 4.420 nan 0.000 0.214 48 P C 0.412 177.740 177.300 0.047 0.000 1.162 48 P CA 0.929 64.053 63.100 0.041 0.000 0.874 48 P CB 0.240 31.953 31.700 0.022 0.000 0.784 49 N N -1.248 117.504 118.700 0.086 0.000 2.408 49 N HA 0.335 5.075 4.740 -0.000 0.000 0.260 49 N C 1.277 176.895 175.510 0.180 0.000 1.242 49 N CA 0.796 53.901 53.050 0.090 0.000 0.959 49 N CB -0.438 38.092 38.487 0.071 0.000 1.201 49 N HN 0.151 nan 8.380 nan 0.000 0.511 50 G N -0.127 108.746 108.800 0.122 0.000 2.168 50 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.257 50 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.257 50 G C 0.152 175.100 174.900 0.079 0.000 0.997 50 G CA 0.299 45.500 45.100 0.169 0.000 0.708 50 G HN 0.539 nan 8.290 nan 0.000 0.520 51 R N -0.746 119.648 120.500 -0.178 0.000 2.637 51 R HA 0.594 4.934 4.340 -0.000 0.000 0.269 51 R C 0.764 176.951 176.300 -0.189 0.000 1.089 51 R CA 0.239 56.027 56.100 -0.520 0.000 1.177 51 R CB 0.271 30.228 30.300 -0.571 0.000 1.091 51 R HN 0.416 nan 8.270 nan 0.000 0.540 52 F N -2.231 117.671 119.950 -0.081 0.000 2.585 52 F HA 0.343 4.870 4.527 -0.000 0.000 0.350 52 F C 0.362 176.212 175.800 0.082 0.000 1.074 52 F CA -1.398 56.655 58.000 0.088 0.000 1.032 52 F CB 0.187 39.301 39.000 0.190 0.000 1.330 52 F HN 0.287 nan 8.300 nan 0.000 0.495 53 H N 2.191 121.490 119.070 0.381 0.000 2.975 53 H HA 0.177 4.733 4.556 -0.000 0.000 0.303 53 H C -1.928 173.376 175.328 -0.040 0.000 1.023 53 H CA -1.782 54.273 56.048 0.012 0.000 1.473 53 H CB 1.381 31.024 29.762 -0.197 0.000 1.498 53 H HN 0.284 nan 8.280 nan 0.000 0.549 54 P HA -0.223 nan 4.420 nan 0.000 0.218 54 P C 1.517 178.868 177.300 0.084 0.000 1.147 54 P CA 1.570 64.629 63.100 -0.068 0.000 0.827 54 P CB -0.001 31.581 31.700 -0.196 0.000 0.778 55 R N -1.213 119.349 120.500 0.103 0.000 2.193 55 R HA -0.087 4.253 4.340 -0.000 0.000 0.229 55 R C 1.054 177.319 176.300 -0.059 0.000 1.110 55 R CA 1.071 57.109 56.100 -0.104 0.000 0.988 55 R CB -0.420 29.644 30.300 -0.393 0.000 0.871 55 R HN 0.141 nan 8.270 nan 0.000 0.458 56 F N 0.486 120.597 119.950 0.268 0.000 2.765 56 F HA 0.204 4.731 4.527 0.000 0.000 0.302 56 F C 0.184 176.070 175.800 0.144 0.000 1.111 56 F CA -0.962 57.111 58.000 0.123 0.000 1.359 56 F CB -0.415 38.564 39.000 -0.036 0.000 1.097 56 F HN -0.185 nan 8.300 nan 0.000 0.577 57 D N 0.174 120.857 120.400 0.471 0.000 2.493 57 D HA 0.358 4.998 4.640 -0.000 0.000 0.240 57 D C 1.382 177.802 176.300 0.200 0.000 1.142 57 D CA 1.615 55.851 54.000 0.393 0.000 0.872 57 D CB 0.775 41.731 40.800 0.261 0.000 1.173 57 D HN 0.405 nan 8.370 nan 0.000 0.467 58 G N 2.479 111.370 108.800 0.151 0.000 2.232 58 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.226 58 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.226 58 G C 0.478 175.411 174.900 0.055 0.000 0.996 58 G CA -0.289 44.858 45.100 0.078 0.000 0.626 58 G HN 0.513 nan 8.290 nan 0.000 0.509 59 Q N 0.814 120.636 119.800 0.037 0.000 2.454 59 Q HA 0.449 4.789 4.340 -0.000 0.000 0.247 59 Q C -0.289 175.709 176.000 -0.003 0.000 1.028 59 Q CA 0.934 56.731 55.803 -0.009 0.000 0.910 59 Q CB 0.738 29.424 28.738 -0.086 0.000 1.276 59 Q HN 0.284 nan 8.270 nan 0.000 0.489 60 T N 1.561 116.111 114.554 -0.006 0.000 2.977 60 T HA 0.448 4.798 4.350 -0.000 0.000 0.346 60 T C 0.144 174.780 174.700 -0.107 0.000 1.140 60 T CA -0.553 61.540 62.100 -0.012 0.000 1.040 60 T CB 0.952 69.858 68.868 0.063 0.000 1.046 60 T HN 0.636 nan 8.240 nan 0.000 0.494 61 G N 1.429 110.128 108.800 -0.168 0.000 2.510 61 G HA2 0.593 4.553 3.960 -0.000 0.000 0.280 61 G HA3 0.593 4.553 3.960 -0.000 0.000 0.280 61 G C -0.657 174.141 174.900 -0.170 0.000 1.386 61 G CA -0.497 44.496 45.100 -0.178 0.000 1.047 61 G HN 0.503 nan 8.290 nan 0.000 0.527 62 T N 0.160 114.625 114.554 -0.148 0.000 2.890 62 T HA 0.354 4.704 4.350 -0.000 0.000 0.295 62 T C -0.111 174.523 174.700 -0.109 0.000 0.993 62 T CA -0.267 61.760 62.100 -0.122 0.000 0.979 62 T CB 1.519 70.335 68.868 -0.086 0.000 0.967 62 T HN 0.338 nan 8.240 nan 0.000 0.441 63 V N 4.224 124.067 119.914 -0.118 0.000 2.540 63 V HA 0.088 4.208 4.120 -0.000 0.000 0.297 63 V C 0.775 176.865 176.094 -0.005 0.000 1.024 63 V CA 0.510 62.767 62.300 -0.070 0.000 1.105 63 V CB 0.320 32.093 31.823 -0.083 0.000 0.938 63 V HN 0.805 nan 8.190 nan 0.000 0.482 64 E N 3.797 124.009 120.200 0.020 0.000 3.385 64 E HA 0.443 4.793 4.350 -0.000 0.000 0.206 64 E C 0.473 177.102 176.600 0.049 0.000 0.997 64 E CA 0.546 56.961 56.400 0.024 0.000 1.278 64 E CB 0.987 30.685 29.700 -0.003 0.000 1.165 64 E HN 0.998 nan 8.360 nan 0.000 0.452 65 G N 1.607 110.463 108.800 0.095 0.000 2.434 65 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.671 65 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.671 65 G C -0.919 174.048 174.900 0.111 0.000 1.280 65 G CA -0.526 44.627 45.100 0.090 0.000 0.975 65 G HN 0.166 nan 8.290 nan 0.000 0.510 66 K N -1.379 119.044 120.400 0.037 0.000 2.466 66 K HA 0.814 5.134 4.320 -0.000 0.000 0.260 66 K C -0.779 175.799 176.600 -0.038 0.000 1.011 66 K CA -1.052 55.214 56.287 -0.034 0.000 0.871 66 K CB 2.267 34.635 32.500 -0.220 0.000 1.404 66 K HN 0.617 nan 8.250 nan 0.000 0.450 67 Q N 0.601 120.372 119.800 -0.049 0.000 2.464 67 Q HA 0.359 4.699 4.340 -0.000 0.000 0.256 67 Q C -0.091 175.883 176.000 -0.043 0.000 1.020 67 Q CA 0.401 56.188 55.803 -0.027 0.000 0.716 67 Q CB 1.174 29.912 28.738 0.000 0.000 1.230 67 Q HN 0.988 nan 8.270 nan 0.000 0.494 68 G N 3.066 111.837 108.800 -0.048 0.000 2.531 68 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.274 68 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.274 68 G C 0.217 175.064 174.900 -0.089 0.000 1.159 68 G CA 0.310 45.381 45.100 -0.048 0.000 0.969 68 G HN 0.637 nan 8.290 nan 0.000 0.554 69 D N 1.561 121.914 120.400 -0.079 0.000 2.305 69 D HA 0.456 5.096 4.640 -0.000 0.000 0.206 69 D C 1.668 177.859 176.300 -0.182 0.000 0.974 69 D CA 1.192 55.122 54.000 -0.117 0.000 0.871 69 D CB -0.214 40.557 40.800 -0.048 0.000 0.947 69 D HN 0.854 nan 8.370 nan 0.000 0.516 70 A N -0.122 122.639 122.820 -0.098 0.000 2.332 70 A HA 0.377 4.697 4.320 -0.000 0.000 0.258 70 A C -0.596 176.912 177.584 -0.127 0.000 1.087 70 A CA -0.146 51.872 52.037 -0.031 0.000 0.802 70 A CB 0.156 19.190 19.000 0.056 0.000 1.042 70 A HN 0.040 nan 8.150 nan 0.000 0.489 71 Y N -0.004 120.340 120.300 0.073 0.000 2.457 71 Y HA 0.410 4.960 4.550 -0.000 0.000 0.333 71 Y C 0.547 176.459 175.900 0.019 0.000 1.119 71 Y CA -0.264 57.864 58.100 0.046 0.000 1.143 71 Y CB 1.722 40.201 38.460 0.032 0.000 1.230 71 Y HN 0.495 nan 8.280 nan 0.000 0.469 72 K N 2.401 122.909 120.400 0.180 0.000 2.334 72 K HA 0.489 4.809 4.320 -0.000 0.000 0.265 72 K C -1.479 175.146 176.600 0.040 0.000 1.039 72 K CA -0.492 55.842 56.287 0.079 0.000 0.920 72 K CB 1.287 33.816 32.500 0.048 0.000 1.160 72 K HN 0.315 nan 8.250 nan 0.000 0.451 73 V N 3.334 123.236 119.914 -0.020 0.000 2.384 73 V HA 0.133 4.253 4.120 -0.000 0.000 0.287 73 V C -0.363 175.653 176.094 -0.130 0.000 1.020 73 V CA -0.971 61.272 62.300 -0.095 0.000 0.850 73 V CB 1.527 33.254 31.823 -0.159 0.000 0.987 73 V HN 0.628 nan 8.190 nan 0.000 0.436 74 D N 5.038 125.368 120.400 -0.118 0.000 2.264 74 D HA 0.617 5.257 4.640 -0.000 0.000 0.250 74 D C -0.020 176.186 176.300 -0.157 0.000 1.113 74 D CA 0.231 54.156 54.000 -0.125 0.000 0.871 74 D CB 1.634 42.382 40.800 -0.087 0.000 1.167 74 D HN 0.591 nan 8.370 nan 0.000 0.447 75 I N -2.216 118.242 120.570 -0.187 0.000 3.343 75 I HA 0.658 4.827 4.170 -0.000 0.000 0.315 75 I C -1.155 174.865 176.117 -0.161 0.000 1.153 75 I CA -1.162 60.021 61.300 -0.195 0.000 0.952 75 I CB 2.061 39.885 38.000 -0.293 0.000 1.287 75 I HN -0.034 nan 8.210 nan 0.000 0.472 76 V N 1.976 121.812 119.914 -0.130 0.000 2.380 76 V HA 0.311 4.431 4.120 -0.000 0.000 0.286 76 V C -1.109 174.945 176.094 -0.067 0.000 1.015 76 V CA -0.211 62.036 62.300 -0.089 0.000 0.834 76 V CB 1.063 32.851 31.823 -0.058 0.000 1.009 76 V HN 0.730 nan 8.190 nan 0.000 0.428 77 D N 3.883 124.247 120.400 -0.061 0.000 2.336 77 D HA 0.461 5.101 4.640 -0.000 0.000 0.249 77 D C 1.161 177.469 176.300 0.013 0.000 1.213 77 D CA 1.706 55.709 54.000 0.006 0.000 0.870 77 D CB 1.374 42.207 40.800 0.055 0.000 1.076 77 D HN 0.749 nan 8.370 nan 0.000 0.483 78 G N 4.076 112.887 108.800 0.018 0.000 3.581 78 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.336 78 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.336 78 G C 0.914 175.814 174.900 -0.000 0.000 1.259 78 G CA 0.671 45.778 45.100 0.012 0.000 1.001 78 G HN 0.896 nan 8.290 nan 0.000 0.662 79 G N 0.019 108.818 108.800 -0.003 0.000 3.342 79 G HA2 0.469 4.429 3.960 -0.000 0.000 0.252 79 G HA3 0.469 4.429 3.960 -0.000 0.000 0.252 79 G C 0.392 175.283 174.900 -0.014 0.000 1.011 79 G CA 1.058 46.153 45.100 -0.009 0.000 0.869 79 G HN 0.680 nan 8.290 nan 0.000 0.514 80 K N 1.844 122.236 120.400 -0.014 0.000 2.211 80 K HA 0.309 4.629 4.320 -0.000 0.000 0.275 80 K C -0.333 176.243 176.600 -0.040 0.000 1.024 80 K CA -0.327 55.949 56.287 -0.019 0.000 0.887 80 K CB 0.777 33.272 32.500 -0.009 0.000 1.084 80 K HN 0.177 nan 8.250 nan 0.000 0.463 81 E N 3.773 123.946 120.200 -0.045 0.000 2.338 81 E HA 0.112 4.462 4.350 -0.000 0.000 0.272 81 E C -0.761 175.791 176.600 -0.080 0.000 1.029 81 E CA 0.115 56.476 56.400 -0.066 0.000 0.872 81 E CB 1.120 30.788 29.700 -0.053 0.000 1.015 81 E HN 0.356 nan 8.360 nan 0.000 0.417 82 K N 1.327 121.651 120.400 -0.127 0.000 2.477 82 K HA 0.373 4.693 4.320 -0.000 0.000 0.255 82 K C -1.085 175.415 176.600 -0.167 0.000 0.952 82 K CA -0.738 55.460 56.287 -0.148 0.000 0.826 82 K CB 2.342 34.710 32.500 -0.220 0.000 1.331 82 K HN 0.285 nan 8.250 nan 0.000 0.437 83 T N 2.333 116.814 114.554 -0.122 0.000 2.756 83 T HA 0.449 4.799 4.350 -0.000 0.000 0.290 83 T C -0.096 174.546 174.700 -0.097 0.000 0.985 83 T CA -0.524 61.516 62.100 -0.100 0.000 0.955 83 T CB 0.209 69.047 68.868 -0.050 0.000 0.930 83 T HN 0.305 nan 8.240 nan 0.000 0.451 84 I N 4.231 124.725 120.570 -0.127 0.000 2.336 84 I HA 0.358 4.528 4.170 -0.000 0.000 0.292 84 I C -0.155 175.969 176.117 0.011 0.000 0.991 84 I CA -1.015 60.236 61.300 -0.081 0.000 1.227 84 I CB 1.278 39.150 38.000 -0.212 0.000 1.366 84 I HN 0.344 nan 8.210 nan 0.000 0.466 85 I N 7.359 127.977 120.570 0.080 0.000 2.337 85 I HA 0.347 4.517 4.170 -0.000 0.000 0.291 85 I C -0.058 176.162 176.117 0.171 0.000 1.046 85 I CA -0.139 61.226 61.300 0.108 0.000 1.324 85 I CB 1.009 39.067 38.000 0.096 0.000 1.409 85 I HN 0.248 nan 8.210 nan 0.000 0.494 86 V N 6.538 126.570 119.914 0.197 0.000 2.969 86 V HA 0.523 4.643 4.120 -0.000 0.000 0.304 86 V C 0.050 176.337 176.094 0.323 0.000 1.192 86 V CA -0.409 62.060 62.300 0.282 0.000 0.962 86 V CB 2.620 34.645 31.823 0.337 0.000 1.045 86 V HN 0.922 nan 8.190 nan 0.000 0.428 87 T N 3.224 117.991 114.554 0.355 0.000 2.849 87 T HA 0.620 4.970 4.350 -0.000 0.000 0.284 87 T C 1.339 176.259 174.700 0.367 0.000 1.004 87 T CA 0.193 62.504 62.100 0.352 0.000 1.021 87 T CB 1.571 70.597 68.868 0.263 0.000 1.013 87 T HN 1.461 nan 8.240 nan 0.000 0.527 88 A N 1.071 124.135 122.820 0.407 0.000 1.972 88 A HA 0.162 4.482 4.320 -0.000 0.000 0.219 88 A C 2.655 180.355 177.584 0.194 0.000 1.169 88 A CA 1.779 54.054 52.037 0.396 0.000 0.635 88 A CB -1.594 17.711 19.000 0.508 0.000 0.810 88 A HN 1.312 nan 8.150 nan 0.000 0.446 89 A N -0.810 122.035 122.820 0.041 0.000 1.997 89 A HA -0.235 4.085 4.320 -0.000 0.000 0.221 89 A C 1.714 179.105 177.584 -0.322 0.000 1.172 89 A CA 1.708 53.623 52.037 -0.203 0.000 0.645 89 A CB -0.821 17.937 19.000 -0.404 0.000 0.813 89 A HN 0.727 nan 8.150 nan 0.000 0.454 90 H N -1.820 117.339 119.070 0.150 0.000 2.505 90 H HA 0.458 5.014 4.556 -0.000 0.000 0.286 90 H C -0.289 175.150 175.328 0.186 0.000 1.072 90 H CA -0.094 56.059 56.048 0.174 0.000 1.141 90 H CB -0.073 29.811 29.762 0.203 0.000 1.550 90 H HN 0.324 nan 8.280 nan 0.000 0.547 91 L N 1.310 122.624 121.223 0.151 0.000 2.333 91 L HA 0.569 4.909 4.340 -0.000 0.000 0.269 91 L C -0.080 176.828 176.870 0.062 0.000 1.010 91 L CA -1.015 53.818 54.840 -0.012 0.000 0.818 91 L CB 1.887 43.725 42.059 -0.367 0.000 1.306 91 L HN -0.083 nan 8.230 nan 0.000 0.430 92 R N 1.591 122.101 120.500 0.018 0.000 2.584 92 R HA 0.430 4.770 4.340 -0.000 0.000 0.276 92 R C -0.948 175.404 176.300 0.086 0.000 1.046 92 R CA -0.916 55.275 56.100 0.151 0.000 0.906 92 R CB 2.176 32.586 30.300 0.182 0.000 1.215 92 R HN 0.604 nan 8.270 nan 0.000 0.449 93 R N 1.060 121.685 120.500 0.210 0.000 2.734 93 R HA 0.028 4.368 4.340 -0.000 0.000 0.266 93 R C 0.228 176.508 176.300 -0.033 0.000 1.044 93 R CA 0.100 56.265 56.100 0.108 0.000 1.128 93 R CB 0.675 31.073 30.300 0.162 0.000 1.010 93 R HN 0.433 nan 8.270 nan 0.000 0.461 94 Q N 2.557 122.257 119.800 -0.167 0.000 2.294 94 Q HA 0.070 4.410 4.340 -0.000 0.000 0.257 94 Q C -0.875 175.123 176.000 -0.003 0.000 0.955 94 Q CA 0.104 55.788 55.803 -0.198 0.000 0.936 94 Q CB 0.692 29.241 28.738 -0.315 0.000 1.188 94 Q HN 0.542 nan 8.270 nan 0.000 0.420 95 E N 0.000 120.253 120.200 0.089 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.442 56.400 0.070 0.000 0.976 95 E CB 0.000 29.724 29.700 0.040 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440