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 3ccq_1_3 DATA FIRST_RESID 1 DATA SEQUENCE MQMPRRFNTY CPHCNEHQEH EVEKVRSGRQ TGMKWIDRQR ERNSGIGNDG DATA SEQUENCE KFSKVPGGDK PTKKTDLKYR CGECGKAHLR EGWRAGRLEF QE 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 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.651 32.600 0.086 0.000 1.302 2 Q N 1.676 121.472 119.800 -0.007 0.000 2.214 2 Q HA 0.798 5.138 4.340 0.000 0.000 0.251 2 Q C -1.324 174.675 176.000 -0.000 0.000 0.936 2 Q CA -0.475 55.315 55.803 -0.022 0.000 0.894 2 Q CB 2.503 31.242 28.738 0.002 0.000 1.252 2 Q HN 0.864 nan 8.270 nan 0.000 0.448 3 M N 2.384 121.984 119.600 -0.001 0.000 2.322 3 M HA 0.331 4.811 4.480 0.000 0.000 0.285 3 M C -2.717 173.716 176.300 0.222 0.000 1.119 3 M CA -1.738 53.615 55.300 0.088 0.000 0.953 3 M CB 2.790 35.443 32.600 0.088 0.000 1.701 3 M HN 0.192 nan 8.290 nan 0.000 0.479 4 P HA 0.076 nan 4.420 nan 0.000 0.267 4 P C -0.515 177.040 177.300 0.424 0.000 1.209 4 P CA 0.115 63.384 63.100 0.281 0.000 0.763 4 P CB 0.992 32.827 31.700 0.226 0.000 0.816 5 R N 4.503 125.193 120.500 0.317 0.000 2.120 5 R HA -0.063 4.277 4.340 0.000 0.000 0.234 5 R C 0.496 176.886 176.300 0.149 0.000 1.123 5 R CA 1.501 57.708 56.100 0.179 0.000 0.975 5 R CB 0.092 30.435 30.300 0.071 0.000 0.866 5 R HN 0.496 nan 8.270 nan 0.000 0.446 6 R N -0.994 119.639 120.500 0.221 0.000 2.673 6 R HA 0.429 4.769 4.340 0.000 0.000 0.281 6 R C -1.368 175.128 176.300 0.327 0.000 0.991 6 R CA -0.666 55.528 56.100 0.156 0.000 0.896 6 R CB 1.981 32.326 30.300 0.076 0.000 1.201 6 R HN 0.110 nan 8.270 nan 0.000 0.457 7 F N -1.869 118.168 119.950 0.145 0.000 2.769 7 F HA 0.367 4.894 4.527 -0.000 0.000 0.313 7 F C -1.523 174.381 175.800 0.173 0.000 1.146 7 F CA -1.303 56.784 58.000 0.144 0.000 0.934 7 F CB 1.158 40.244 39.000 0.143 0.000 1.283 7 F HN 0.205 nan 8.300 nan 0.000 0.443 8 N N 1.698 120.622 118.700 0.375 0.000 2.470 8 N HA 0.449 5.189 4.740 0.000 0.000 0.268 8 N C -0.716 175.015 175.510 0.369 0.000 1.136 8 N CA 0.581 53.810 53.050 0.297 0.000 0.961 8 N CB 1.561 40.216 38.487 0.281 0.000 1.067 8 N HN 0.836 nan 8.380 nan 0.000 0.468 9 T N 1.373 116.024 114.554 0.162 0.000 2.786 9 T HA 0.107 4.457 4.350 0.000 0.000 0.316 9 T C -1.407 173.025 174.700 -0.447 0.000 1.503 9 T CA -0.624 61.432 62.100 -0.073 0.000 1.019 9 T CB 0.295 69.204 68.868 0.069 0.000 1.415 9 T HN 0.321 nan 8.240 nan 0.000 0.496 10 Y N 2.165 121.929 120.300 -0.893 0.000 2.620 10 Y HA 0.412 4.962 4.550 -0.000 0.000 0.330 10 Y C 0.446 176.097 175.900 -0.415 0.000 1.186 10 Y CA -0.168 57.514 58.100 -0.697 0.000 1.467 10 Y CB 0.206 38.375 38.460 -0.485 0.000 1.262 10 Y HN 0.722 nan 8.280 nan 0.000 0.550 11 C N 10.914 129.768 119.300 -0.742 0.000 2.223 11 C HA 0.402 4.862 4.460 0.000 0.000 0.324 11 C C -1.102 173.296 174.990 -0.986 0.000 1.196 11 C CA -2.340 56.388 59.018 -0.483 0.000 1.628 11 C CB -0.054 27.657 27.740 -0.049 0.000 2.229 11 C HN 0.839 nan 8.230 nan 0.000 0.486 12 P HA -0.138 nan 4.420 nan 0.000 0.231 12 P C 0.841 177.842 177.300 -0.499 0.000 1.158 12 P CA 1.525 64.254 63.100 -0.617 0.000 0.763 12 P CB -0.022 31.366 31.700 -0.521 0.000 0.805 13 H N -0.773 118.178 119.070 -0.198 0.000 2.337 13 H HA 0.088 4.644 4.556 -0.000 0.000 0.311 13 H C 2.154 177.420 175.328 -0.104 0.000 1.054 13 H CA 0.963 56.952 56.048 -0.098 0.000 1.385 13 H CB -0.922 28.811 29.762 -0.049 0.000 1.437 13 H HN 0.188 nan 8.280 nan 0.000 0.553 14 C N 0.958 120.243 119.300 -0.025 0.000 2.456 14 C HA -0.001 4.459 4.460 0.000 0.000 0.279 14 C C 1.402 176.353 174.990 -0.067 0.000 1.427 14 C CA 0.214 59.207 59.018 -0.041 0.000 1.778 14 C CB -1.116 26.594 27.740 -0.050 0.000 1.842 14 C HN 0.697 nan 8.230 nan 0.000 0.531 15 N N 1.661 120.256 118.700 -0.175 0.000 2.776 15 N HA -0.175 4.565 4.740 0.000 0.000 0.250 15 N C -0.338 175.204 175.510 0.054 0.000 1.112 15 N CA 1.393 54.401 53.050 -0.070 0.000 0.733 15 N CB -0.826 37.699 38.487 0.065 0.000 1.097 15 N HN 0.905 nan 8.380 nan 0.000 0.558 16 E N -1.031 119.110 120.200 -0.099 0.000 2.392 16 E HA 0.280 4.630 4.350 0.000 0.000 0.279 16 E C -1.265 175.387 176.600 0.087 0.000 0.964 16 E CA -0.825 55.643 56.400 0.112 0.000 0.777 16 E CB 0.604 30.357 29.700 0.089 0.000 1.249 16 E HN 0.155 nan 8.360 nan 0.000 0.449 17 H N 1.264 120.402 119.070 0.113 0.000 3.004 17 H HA 0.185 4.741 4.556 -0.000 0.000 0.316 17 H C -0.365 175.014 175.328 0.085 0.000 1.014 17 H CA 0.844 56.968 56.048 0.126 0.000 1.454 17 H CB 0.632 30.481 29.762 0.146 0.000 1.472 17 H HN 0.307 nan 8.280 nan 0.000 0.571 18 Q N 1.609 121.498 119.800 0.148 0.000 2.511 18 Q HA 0.166 4.506 4.340 0.000 0.000 0.289 18 Q C -0.641 175.418 176.000 0.098 0.000 1.021 18 Q CA -0.956 54.893 55.803 0.077 0.000 0.785 18 Q CB 2.502 31.215 28.738 -0.042 0.000 1.472 18 Q HN 0.678 nan 8.270 nan 0.000 0.411 19 E N 1.558 121.765 120.200 0.012 0.000 2.220 19 E HA 0.087 4.437 4.350 0.000 0.000 0.272 19 E C -1.022 175.506 176.600 -0.119 0.000 1.099 19 E CA 0.152 56.552 56.400 -0.000 0.000 0.907 19 E CB 0.346 30.045 29.700 -0.001 0.000 1.022 19 E HN 0.375 nan 8.360 nan 0.000 0.428 20 H N 2.507 121.450 119.070 -0.212 0.000 2.525 20 H HA 0.293 4.849 4.556 -0.000 0.000 0.340 20 H C -0.455 174.717 175.328 -0.260 0.000 1.168 20 H CA -0.587 55.323 56.048 -0.229 0.000 1.247 20 H CB 1.300 30.907 29.762 -0.258 0.000 1.568 20 H HN 0.478 nan 8.280 nan 0.000 0.536 21 E N 1.695 121.854 120.200 -0.069 0.000 2.210 21 E HA 0.370 4.720 4.350 0.000 0.000 0.266 21 E C -1.282 175.235 176.600 -0.138 0.000 0.883 21 E CA -0.802 55.537 56.400 -0.101 0.000 0.761 21 E CB 1.456 31.093 29.700 -0.105 0.000 1.156 21 E HN 0.307 nan 8.360 nan 0.000 0.412 22 V N 3.826 123.642 119.914 -0.162 0.000 2.481 22 V HA 0.402 4.522 4.120 0.000 0.000 0.286 22 V C 0.068 175.879 176.094 -0.472 0.000 1.042 22 V CA -0.350 61.790 62.300 -0.267 0.000 0.928 22 V CB 1.343 33.166 31.823 0.001 0.000 0.986 22 V HN 0.722 nan 8.190 nan 0.000 0.462 23 E N 2.970 122.930 120.200 -0.399 0.000 2.356 23 E HA 0.446 4.796 4.350 0.000 0.000 0.275 23 E C -1.216 175.271 176.600 -0.188 0.000 0.904 23 E CA -0.943 55.239 56.400 -0.363 0.000 0.757 23 E CB 2.123 31.678 29.700 -0.241 0.000 1.232 23 E HN 0.606 nan 8.360 nan 0.000 0.442 24 K N 1.810 122.159 120.400 -0.086 0.000 2.276 24 K HA 0.230 4.550 4.320 0.000 0.000 0.283 24 K C -0.597 175.984 176.600 -0.032 0.000 1.044 24 K CA -0.532 55.760 56.287 0.009 0.000 0.944 24 K CB 1.411 33.965 32.500 0.090 0.000 1.012 24 K HN 0.264 nan 8.250 nan 0.000 0.472 25 V N 5.246 125.140 119.914 -0.033 0.000 2.452 25 V HA -0.056 4.064 4.120 0.000 0.000 0.286 25 V C 0.819 176.902 176.094 -0.017 0.000 0.995 25 V CA 0.447 62.731 62.300 -0.027 0.000 1.116 25 V CB -0.427 31.386 31.823 -0.017 0.000 0.954 25 V HN 0.605 nan 8.190 nan 0.000 0.473 26 R N 3.399 123.887 120.500 -0.019 0.000 2.340 26 R HA 0.267 4.607 4.340 0.000 0.000 0.300 26 R C 0.323 176.619 176.300 -0.008 0.000 1.069 26 R CA -0.330 55.762 56.100 -0.013 0.000 0.984 26 R CB 0.952 31.242 30.300 -0.016 0.000 1.003 26 R HN 0.678 nan 8.270 nan 0.000 0.459 27 S N 1.439 117.136 115.700 -0.005 0.000 2.509 27 S HA 0.051 4.521 4.470 0.000 0.000 0.287 27 S C 0.616 175.216 174.600 -0.000 0.000 1.248 27 S CA -0.384 57.816 58.200 -0.001 0.000 1.089 27 S CB 0.816 64.016 63.200 -0.000 0.000 0.900 27 S HN 0.696 nan 8.310 nan 0.000 0.496 28 G N 2.802 111.603 108.800 0.003 0.000 2.483 28 G HA2 0.292 4.252 3.960 0.000 0.000 0.248 28 G HA3 0.292 4.252 3.960 0.000 0.000 0.248 28 G C -0.058 174.845 174.900 0.004 0.000 1.248 28 G CA -0.644 44.458 45.100 0.003 0.000 0.838 28 G HN 0.632 nan 8.290 nan 0.000 0.566 29 R N 0.582 121.083 120.500 0.003 0.000 2.539 29 R HA 0.150 4.490 4.340 0.000 0.000 0.275 29 R C 0.398 176.701 176.300 0.006 0.000 1.077 29 R CA -0.088 56.014 56.100 0.003 0.000 1.097 29 R CB 0.559 30.859 30.300 0.000 0.000 1.018 29 R HN 0.608 nan 8.270 nan 0.000 0.483 30 Q N -0.053 119.750 119.800 0.006 0.000 2.259 30 Q HA 0.084 4.424 4.340 0.000 0.000 0.246 30 Q C 0.963 176.966 176.000 0.005 0.000 0.920 30 Q CA -0.110 55.698 55.803 0.008 0.000 0.895 30 Q CB 1.655 30.398 28.738 0.009 0.000 1.220 30 Q HN 0.748 nan 8.270 nan 0.000 0.439 31 T N -2.530 112.029 114.554 0.008 0.000 3.044 31 T HA 0.146 4.496 4.350 0.000 0.000 0.255 31 T C 1.227 175.927 174.700 0.000 0.000 1.073 31 T CA 0.396 62.500 62.100 0.005 0.000 1.125 31 T CB 0.016 68.890 68.868 0.011 0.000 0.908 31 T HN 0.937 nan 8.240 nan 0.000 0.480 32 G N 1.460 110.260 108.800 -0.000 0.000 2.221 32 G HA2 -0.243 3.717 3.960 0.000 0.000 0.265 32 G HA3 -0.243 3.717 3.960 0.000 0.000 0.265 32 G C 0.406 175.297 174.900 -0.014 0.000 1.041 32 G CA 0.564 45.657 45.100 -0.013 0.000 0.807 32 G HN 0.557 nan 8.290 nan 0.000 0.502 33 M N -1.620 117.981 119.600 0.002 0.000 2.289 33 M HA 0.242 4.722 4.480 0.000 0.000 0.335 33 M C 0.915 177.236 176.300 0.034 0.000 0.961 33 M CA -0.214 55.091 55.300 0.009 0.000 1.018 33 M CB 0.611 33.219 32.600 0.013 0.000 1.678 33 M HN 0.051 nan 8.290 nan 0.000 0.589 34 K N -0.159 120.268 120.400 0.045 0.000 2.149 34 K HA -0.024 4.296 4.320 0.000 0.000 0.245 34 K C 0.350 177.027 176.600 0.128 0.000 1.024 34 K CA -0.004 56.342 56.287 0.099 0.000 0.899 34 K CB 0.333 32.896 32.500 0.105 0.000 1.038 34 K HN 0.172 nan 8.250 nan 0.000 0.496 35 W N 1.759 123.070 121.300 0.019 0.000 2.338 35 W HA -0.226 4.434 4.660 0.000 0.000 0.304 35 W C 1.447 177.988 176.519 0.037 0.000 1.212 35 W CA 1.271 58.631 57.345 0.025 0.000 1.264 35 W CB -0.236 29.242 29.460 0.030 0.000 1.142 35 W HN 0.596 nan 8.180 nan 0.000 0.512 36 I N 1.370 121.931 120.570 -0.015 0.000 2.264 36 I HA -0.312 3.858 4.170 0.000 0.000 0.248 36 I C 1.979 177.940 176.117 -0.260 0.000 1.111 36 I CA 2.127 63.285 61.300 -0.238 0.000 1.382 36 I CB -0.670 37.370 38.000 0.066 0.000 1.060 36 I HN 0.019 nan 8.210 nan 0.000 0.418 37 D N -0.015 120.291 120.400 -0.158 0.000 2.144 37 D HA -0.144 4.496 4.640 0.000 0.000 0.200 37 D C 2.242 178.397 176.300 -0.240 0.000 0.978 37 D CA 0.995 54.896 54.000 -0.166 0.000 0.833 37 D CB -0.096 40.654 40.800 -0.084 0.000 0.961 37 D HN 0.447 nan 8.370 nan 0.000 0.470 38 R N 0.609 120.958 120.500 -0.251 0.000 2.090 38 R HA -0.029 4.311 4.340 0.000 0.000 0.228 38 R C 2.345 178.430 176.300 -0.357 0.000 1.110 38 R CA 0.491 56.446 56.100 -0.243 0.000 0.973 38 R CB -0.186 30.021 30.300 -0.155 0.000 0.869 38 R HN 0.191 nan 8.270 nan 0.000 0.440 39 Q N 1.032 120.490 119.800 -0.570 0.000 2.167 39 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 39 Q C 2.164 177.809 176.000 -0.591 0.000 0.970 39 Q CA 1.217 56.683 55.803 -0.561 0.000 0.855 39 Q CB 0.107 28.333 28.738 -0.853 0.000 0.911 39 Q HN 0.214 nan 8.270 nan 0.000 0.438 40 R N 0.378 120.365 120.500 -0.855 0.000 2.073 40 R HA -0.153 4.187 4.340 0.000 0.000 0.234 40 R C 1.852 177.703 176.300 -0.748 0.000 1.134 40 R CA 1.758 56.997 56.100 -1.434 0.000 0.952 40 R CB 0.011 29.690 30.300 -1.035 0.000 0.850 40 R HN 0.297 nan 8.270 nan 0.000 0.433 41 E N -0.153 119.779 120.200 -0.447 0.000 2.051 41 E HA -0.196 4.154 4.350 0.000 0.000 0.192 41 E C 2.287 178.757 176.600 -0.216 0.000 0.991 41 E CA 1.114 57.351 56.400 -0.271 0.000 0.799 41 E CB -0.051 29.534 29.700 -0.192 0.000 0.748 41 E HN 0.327 nan 8.360 nan 0.000 0.449 42 R N 0.708 121.082 120.500 -0.209 0.000 2.082 42 R HA -0.102 4.238 4.340 0.000 0.000 0.234 42 R C 1.883 178.126 176.300 -0.096 0.000 1.136 42 R CA 1.480 57.505 56.100 -0.126 0.000 0.935 42 R CB -0.335 29.905 30.300 -0.101 0.000 0.842 42 R HN 0.120 nan 8.270 nan 0.000 0.430 43 N N 0.310 118.948 118.700 -0.104 0.000 2.550 43 N HA -0.028 4.712 4.740 0.000 0.000 0.186 43 N C -0.286 175.232 175.510 0.014 0.000 1.110 43 N CA 0.529 53.583 53.050 0.007 0.000 0.912 43 N CB 0.243 38.833 38.487 0.171 0.000 0.968 43 N HN -0.012 nan 8.380 nan 0.000 0.448 44 S N -0.205 115.445 115.700 -0.082 0.000 2.452 44 S HA 0.694 5.164 4.470 0.000 0.000 0.284 44 S C 0.696 175.278 174.600 -0.032 0.000 1.171 44 S CA -0.664 57.509 58.200 -0.045 0.000 1.064 44 S CB 1.636 64.769 63.200 -0.112 0.000 0.967 44 S HN 0.392 nan 8.310 nan 0.000 0.484 45 G N 1.750 110.548 108.800 -0.003 0.000 2.976 45 G HA2 0.556 4.516 3.960 0.000 0.000 0.276 45 G HA3 0.556 4.516 3.960 0.000 0.000 0.276 45 G C -0.754 174.147 174.900 0.002 0.000 1.207 45 G CA -0.952 44.145 45.100 -0.005 0.000 0.803 45 G HN 0.622 nan 8.290 nan 0.000 0.572 46 I N 1.974 122.545 120.570 0.002 0.000 2.845 46 I HA 0.303 4.473 4.170 0.000 0.000 0.296 46 I C 1.381 177.504 176.117 0.009 0.000 1.216 46 I CA 1.739 63.041 61.300 0.004 0.000 1.438 46 I CB -0.265 37.736 38.000 0.003 0.000 1.342 46 I HN 1.234 nan 8.210 nan 0.000 0.577 47 G N 5.118 113.923 108.800 0.009 0.000 2.693 47 G HA2 -0.313 3.647 3.960 0.000 0.000 0.226 47 G HA3 -0.313 3.647 3.960 0.000 0.000 0.226 47 G C -0.213 174.697 174.900 0.017 0.000 1.354 47 G CA -0.212 44.895 45.100 0.011 0.000 0.873 47 G HN 0.888 nan 8.290 nan 0.000 0.562 48 N N 0.768 119.479 118.700 0.018 0.000 2.412 48 N HA 0.249 4.989 4.740 0.000 0.000 0.254 48 N C 0.532 176.064 175.510 0.038 0.000 1.232 48 N CA 0.753 53.817 53.050 0.024 0.000 0.880 48 N CB 0.405 38.901 38.487 0.016 0.000 1.076 48 N HN 0.426 nan 8.380 nan 0.000 0.458 49 D N 2.776 123.211 120.400 0.057 0.000 2.427 49 D HA 0.188 4.828 4.640 0.000 0.000 0.224 49 D C 1.347 177.703 176.300 0.093 0.000 1.157 49 D CA 0.502 54.564 54.000 0.104 0.000 0.828 49 D CB -0.369 40.527 40.800 0.160 0.000 0.974 49 D HN 0.758 nan 8.370 nan 0.000 0.498 50 G N 3.101 111.918 108.800 0.027 0.000 2.596 50 G HA2 -0.463 3.497 3.960 0.000 0.000 0.304 50 G HA3 -0.463 3.497 3.960 0.000 0.000 0.304 50 G C 1.210 176.057 174.900 -0.089 0.000 1.189 50 G CA 0.857 45.939 45.100 -0.030 0.000 0.986 50 G HN 0.413 nan 8.290 nan 0.000 0.548 51 K N 0.171 120.433 120.400 -0.230 0.000 2.147 51 K HA 0.121 4.441 4.320 0.000 0.000 0.205 51 K C 2.288 178.697 176.600 -0.319 0.000 1.049 51 K CA 2.171 58.258 56.287 -0.334 0.000 0.936 51 K CB -0.324 31.868 32.500 -0.514 0.000 0.722 51 K HN 0.455 nan 8.250 nan 0.000 0.446 52 F N 1.633 121.568 119.950 -0.025 0.000 2.771 52 F HA 0.056 4.583 4.527 -0.000 0.000 0.299 52 F C 1.567 177.353 175.800 -0.023 0.000 1.177 52 F CA 0.085 58.066 58.000 -0.032 0.000 1.450 52 F CB 0.303 39.275 39.000 -0.046 0.000 1.114 52 F HN 0.008 nan 8.300 nan 0.000 0.587 53 S N -0.987 114.765 115.700 0.087 0.000 2.540 53 S HA 0.110 4.580 4.470 0.000 0.000 0.218 53 S C 0.739 175.355 174.600 0.026 0.000 0.977 53 S CA -0.245 57.989 58.200 0.056 0.000 0.918 53 S CB 0.085 63.309 63.200 0.038 0.000 0.806 53 S HN 0.160 nan 8.310 nan 0.000 0.496 54 K N 1.487 121.892 120.400 0.009 0.000 2.102 54 K HA 0.493 4.813 4.320 0.000 0.000 0.244 54 K C -0.195 176.412 176.600 0.012 0.000 1.021 54 K CA -0.451 55.835 56.287 -0.002 0.000 0.913 54 K CB 0.998 33.483 32.500 -0.025 0.000 1.062 54 K HN 0.089 nan 8.250 nan 0.000 0.485 55 V N -1.604 118.314 119.914 0.007 0.000 2.962 55 V HA 0.445 4.565 4.120 0.000 0.000 0.313 55 V C -2.549 173.549 176.094 0.007 0.000 1.099 55 V CA -2.356 59.950 62.300 0.011 0.000 0.971 55 V CB 0.844 32.672 31.823 0.010 0.000 1.028 55 V HN 0.615 nan 8.190 nan 0.000 0.430 56 P HA 0.237 nan 4.420 nan 0.000 0.259 56 P C 0.628 177.931 177.300 0.004 0.000 1.163 56 P CA 1.121 64.225 63.100 0.008 0.000 0.760 56 P CB 0.020 31.725 31.700 0.008 0.000 0.762 57 G N 2.128 110.930 108.800 0.003 0.000 2.529 57 G HA2 0.406 4.366 3.960 0.000 0.000 0.277 57 G HA3 0.406 4.366 3.960 0.000 0.000 0.277 57 G C 0.669 175.570 174.900 0.001 0.000 1.383 57 G CA -0.153 44.948 45.100 0.001 0.000 1.050 57 G HN 0.636 nan 8.290 nan 0.000 0.526 58 G N -1.730 107.071 108.800 0.000 0.000 2.546 58 G HA2 0.482 4.442 3.960 0.000 0.000 0.239 58 G HA3 0.482 4.442 3.960 0.000 0.000 0.239 58 G C -0.747 174.153 174.900 -0.001 0.000 1.476 58 G CA -0.306 44.794 45.100 -0.000 0.000 1.064 58 G HN 0.495 nan 8.290 nan 0.000 0.561 59 D N -1.133 119.266 120.400 -0.002 0.000 2.581 59 D HA 0.422 5.062 4.640 0.000 0.000 0.232 59 D C -0.714 175.584 176.300 -0.003 0.000 1.143 59 D CA -0.585 53.413 54.000 -0.003 0.000 0.881 59 D CB 2.527 43.323 40.800 -0.005 0.000 1.500 59 D HN 0.098 nan 8.370 nan 0.000 0.458 60 K N 1.462 121.859 120.400 -0.004 0.000 2.118 60 K HA 0.317 4.637 4.320 0.000 0.000 0.264 60 K C -1.419 175.178 176.600 -0.006 0.000 1.000 60 K CA -1.490 54.794 56.287 -0.003 0.000 0.929 60 K CB 0.732 33.230 32.500 -0.003 0.000 1.021 60 K HN 0.045 nan 8.250 nan 0.000 0.463 61 P HA -0.091 nan 4.420 nan 0.000 0.218 61 P C -0.531 176.764 177.300 -0.009 0.000 1.148 61 P CA 1.063 64.160 63.100 -0.005 0.000 0.822 61 P CB 0.339 32.038 31.700 -0.001 0.000 0.784 62 T N 0.594 115.142 114.554 -0.010 0.000 2.952 62 T HA 0.308 4.658 4.350 0.000 0.000 0.305 62 T C -0.398 174.287 174.700 -0.025 0.000 1.064 62 T CA -0.814 61.275 62.100 -0.018 0.000 1.008 62 T CB 2.341 71.202 68.868 -0.011 0.000 1.078 62 T HN -0.152 nan 8.240 nan 0.000 0.459 63 K N 2.143 122.517 120.400 -0.043 0.000 2.095 63 K HA 0.520 4.840 4.320 0.000 0.000 0.252 63 K C -0.041 176.507 176.600 -0.087 0.000 0.977 63 K CA -0.787 55.468 56.287 -0.053 0.000 0.900 63 K CB 1.713 34.179 32.500 -0.057 0.000 1.060 63 K HN 0.461 nan 8.250 nan 0.000 0.449 64 K N 0.906 121.253 120.400 -0.088 0.000 2.098 64 K HA 0.141 4.461 4.320 0.000 0.000 0.257 64 K C -0.027 176.437 176.600 -0.227 0.000 0.999 64 K CA -0.407 55.796 56.287 -0.140 0.000 0.924 64 K CB 0.618 33.080 32.500 -0.062 0.000 1.028 64 K HN 0.634 nan 8.250 nan 0.000 0.466 65 T N -0.817 113.478 114.554 -0.430 0.000 2.867 65 T HA -0.003 4.347 4.350 0.000 0.000 0.297 65 T C -0.132 174.422 174.700 -0.242 0.000 0.989 65 T CA -0.555 61.251 62.100 -0.491 0.000 1.159 65 T CB 0.444 68.681 68.868 -1.052 0.000 0.928 65 T HN 0.422 nan 8.240 nan 0.000 0.538 66 D N 3.467 123.774 120.400 -0.155 0.000 2.458 66 D HA 0.414 5.054 4.640 0.000 0.000 0.258 66 D C -0.478 175.788 176.300 -0.058 0.000 1.134 66 D CA -0.532 53.427 54.000 -0.068 0.000 0.915 66 D CB -0.107 40.664 40.800 -0.050 0.000 1.028 66 D HN 0.578 nan 8.370 nan 0.000 0.508 67 L N 1.569 122.762 121.223 -0.051 0.000 2.303 67 L HA 0.602 4.942 4.340 0.000 0.000 0.266 67 L C 0.319 177.085 176.870 -0.175 0.000 1.011 67 L CA -1.070 53.687 54.840 -0.139 0.000 0.818 67 L CB 1.994 43.894 42.059 -0.265 0.000 1.326 67 L HN -0.077 nan 8.230 nan 0.000 0.435 68 K N 0.915 121.131 120.400 -0.307 0.000 2.426 68 K HA 0.454 4.774 4.320 0.000 0.000 0.254 68 K C -1.849 174.511 176.600 -0.401 0.000 0.936 68 K CA -0.596 55.558 56.287 -0.222 0.000 0.801 68 K CB 1.854 34.282 32.500 -0.121 0.000 1.139 68 K HN 0.301 nan 8.250 nan 0.000 0.424 69 Y N 2.281 122.455 120.300 -0.211 0.000 2.491 69 Y HA 0.296 4.846 4.550 0.000 0.000 0.334 69 Y C 0.266 176.151 175.900 -0.026 0.000 0.969 69 Y CA -0.755 57.206 58.100 -0.232 0.000 1.241 69 Y CB 0.846 38.918 38.460 -0.647 0.000 1.105 69 Y HN 0.180 nan 8.280 nan 0.000 0.503 70 R N 1.942 122.503 120.500 0.101 0.000 2.265 70 R HA 0.328 4.668 4.340 0.000 0.000 0.319 70 R C -0.493 175.762 176.300 -0.075 0.000 1.006 70 R CA -0.607 55.527 56.100 0.056 0.000 0.880 70 R CB 1.255 31.533 30.300 -0.038 0.000 1.077 70 R HN 0.722 nan 8.270 nan 0.000 0.454 71 C N 2.852 122.041 119.300 -0.186 0.000 2.653 71 C HA 0.180 4.640 4.460 0.000 0.000 0.421 71 C C 2.054 176.860 174.990 -0.307 0.000 1.334 71 C CA -0.062 58.625 59.018 -0.553 0.000 1.885 71 C CB -0.074 27.477 27.740 -0.316 0.000 2.645 71 C HN 1.002 nan 8.230 nan 0.000 0.601 72 G N 2.529 111.140 108.800 -0.315 0.000 2.421 72 G HA2 -0.114 3.846 3.960 0.000 0.000 0.217 72 G HA3 -0.114 3.846 3.960 0.000 0.000 0.217 72 G C 1.449 176.277 174.900 -0.120 0.000 1.143 72 G CA 0.992 45.990 45.100 -0.169 0.000 0.784 72 G HN 0.900 nan 8.290 nan 0.000 0.541 73 E N -0.376 119.750 120.200 -0.123 0.000 2.065 73 E HA -0.076 4.274 4.350 0.000 0.000 0.191 73 E C 2.565 179.122 176.600 -0.071 0.000 0.960 73 E CA 1.031 57.383 56.400 -0.079 0.000 0.824 73 E CB -0.128 29.535 29.700 -0.061 0.000 0.793 73 E HN 0.424 nan 8.360 nan 0.000 0.459 74 C N -0.606 118.648 119.300 -0.078 0.000 2.514 74 C HA 0.464 4.924 4.460 0.000 0.000 0.271 74 C C 1.884 176.831 174.990 -0.072 0.000 1.399 74 C CA 0.322 59.302 59.018 -0.063 0.000 1.765 74 C CB -0.791 26.920 27.740 -0.049 0.000 1.893 74 C HN 0.634 nan 8.230 nan 0.000 0.531 75 G N 0.841 109.591 108.800 -0.083 0.000 2.168 75 G HA2 -0.251 3.709 3.960 0.000 0.000 0.263 75 G HA3 -0.251 3.709 3.960 0.000 0.000 0.263 75 G C -0.021 174.839 174.900 -0.066 0.000 0.977 75 G CA 0.650 45.705 45.100 -0.075 0.000 0.659 75 G HN 0.747 nan 8.290 nan 0.000 0.533 76 K N 0.284 120.644 120.400 -0.067 0.000 2.098 76 K HA 0.736 5.056 4.320 0.000 0.000 0.261 76 K C 0.399 177.041 176.600 0.070 0.000 0.987 76 K CA 0.034 56.271 56.287 -0.083 0.000 0.916 76 K CB 1.696 34.007 32.500 -0.315 0.000 1.039 76 K HN 0.426 nan 8.250 nan 0.000 0.455 77 A N 2.052 124.933 122.820 0.102 0.000 2.311 77 A HA 0.504 4.824 4.320 0.000 0.000 0.334 77 A C -0.956 176.852 177.584 0.372 0.000 1.139 77 A CA -0.644 51.517 52.037 0.206 0.000 0.830 77 A CB 0.704 19.755 19.000 0.085 0.000 1.234 77 A HN 0.941 nan 8.150 nan 0.000 0.483 78 H N -0.164 119.076 119.070 0.283 0.000 2.895 78 H HA 0.702 5.258 4.556 0.000 0.000 0.373 78 H C -1.911 173.570 175.328 0.256 0.000 1.174 78 H CA -0.940 55.245 56.048 0.228 0.000 1.144 78 H CB 0.830 30.645 29.762 0.088 0.000 1.793 78 H HN 0.502 nan 8.280 nan 0.000 0.551 79 L N 1.819 123.189 121.223 0.245 0.000 2.344 79 L HA 0.623 4.963 4.340 0.000 0.000 0.272 79 L C 0.373 177.382 176.870 0.232 0.000 1.035 79 L CA -0.844 54.128 54.840 0.221 0.000 0.807 79 L CB 1.566 43.722 42.059 0.163 0.000 1.237 79 L HN 0.526 nan 8.230 nan 0.000 0.442 80 R N 0.226 120.879 120.500 0.256 0.000 2.867 80 R HA 0.299 4.639 4.340 0.000 0.000 0.268 80 R C -1.018 175.409 176.300 0.211 0.000 1.014 80 R CA -0.978 55.234 56.100 0.186 0.000 0.946 80 R CB 2.300 32.641 30.300 0.068 0.000 1.208 80 R HN 0.553 nan 8.270 nan 0.000 0.477 81 E N 0.604 120.908 120.200 0.173 0.000 2.415 81 E HA 0.100 4.450 4.350 0.000 0.000 0.263 81 E C -0.182 176.578 176.600 0.267 0.000 0.995 81 E CA -0.075 56.429 56.400 0.173 0.000 0.915 81 E CB 0.736 30.517 29.700 0.135 0.000 0.951 81 E HN 0.691 nan 8.360 nan 0.000 0.449 82 G N 3.679 112.601 108.800 0.203 0.000 2.580 82 G HA2 0.376 4.336 3.960 0.000 0.000 0.278 82 G HA3 0.376 4.336 3.960 0.000 0.000 0.278 82 G C -1.345 173.730 174.900 0.292 0.000 1.212 82 G CA -0.543 44.663 45.100 0.177 0.000 0.939 82 G HN 0.717 nan 8.290 nan 0.000 0.513 83 W N -0.785 120.542 121.300 0.046 0.000 3.138 83 W HA 0.678 5.338 4.660 -0.000 0.000 0.331 83 W C -0.238 176.292 176.519 0.017 0.000 1.166 83 W CA -1.600 55.761 57.345 0.028 0.000 1.212 83 W CB 1.067 30.541 29.460 0.024 0.000 1.399 83 W HN 0.479 nan 8.180 nan 0.000 0.514 84 R N 2.437 122.997 120.500 0.101 0.000 2.537 84 R HA 0.392 4.732 4.340 0.000 0.000 0.281 84 R C -0.350 175.951 176.300 0.002 0.000 0.988 84 R CA 0.972 57.079 56.100 0.010 0.000 1.077 84 R CB 0.329 30.661 30.300 0.053 0.000 0.932 84 R HN 0.674 nan 8.270 nan 0.000 0.409 85 A N 1.642 124.406 122.820 -0.093 0.000 2.500 85 A HA 0.389 4.709 4.320 0.000 0.000 0.291 85 A C 0.638 178.175 177.584 -0.078 0.000 1.048 85 A CA -0.387 51.606 52.037 -0.073 0.000 0.791 85 A CB 1.531 20.425 19.000 -0.176 0.000 1.309 85 A HN 0.778 nan 8.150 nan 0.000 0.397 86 G N 0.638 109.416 108.800 -0.037 0.000 2.471 86 G HA2 0.201 4.161 3.960 0.000 0.000 0.219 86 G HA3 0.201 4.161 3.960 0.000 0.000 0.219 86 G C 0.738 175.606 174.900 -0.053 0.000 1.125 86 G CA 0.859 45.936 45.100 -0.038 0.000 0.775 86 G HN 0.751 nan 8.290 nan 0.000 0.548 87 R N -1.429 119.031 120.500 -0.065 0.000 2.604 87 R HA 0.455 4.795 4.340 0.000 0.000 0.261 87 R C -2.380 173.849 176.300 -0.118 0.000 1.080 87 R CA -0.775 55.276 56.100 -0.082 0.000 0.917 87 R CB 1.624 31.890 30.300 -0.057 0.000 1.252 87 R HN 0.087 nan 8.270 nan 0.000 0.456 88 L N 2.756 123.872 121.223 -0.178 0.000 2.406 88 L HA 0.461 4.801 4.340 0.000 0.000 0.270 88 L C -1.307 175.325 176.870 -0.397 0.000 0.982 88 L CA -0.030 54.636 54.840 -0.290 0.000 0.843 88 L CB 1.789 43.623 42.059 -0.375 0.000 1.225 88 L HN 0.580 nan 8.230 nan 0.000 0.412 89 E N 4.790 124.779 120.200 -0.352 0.000 2.199 89 E HA 0.390 4.740 4.350 0.000 0.000 0.265 89 E C -1.276 175.139 176.600 -0.309 0.000 0.882 89 E CA -0.556 55.672 56.400 -0.288 0.000 0.759 89 E CB 1.572 31.211 29.700 -0.103 0.000 1.148 89 E HN 0.363 nan 8.360 nan 0.000 0.412 90 F N 1.534 121.502 119.950 0.030 0.000 2.418 90 F HA 0.127 4.654 4.527 -0.000 0.000 0.341 90 F C 1.022 176.848 175.800 0.043 0.000 1.120 90 F CA -0.388 57.639 58.000 0.045 0.000 1.232 90 F CB 0.688 39.711 39.000 0.038 0.000 1.175 90 F HN 0.197 nan 8.300 nan 0.000 0.569 91 Q N 3.426 123.373 119.800 0.246 0.000 2.421 91 Q HA 0.335 4.675 4.340 0.000 0.000 0.242 91 Q C -0.599 175.488 176.000 0.145 0.000 1.024 91 Q CA -0.394 55.500 55.803 0.152 0.000 0.891 91 Q CB 1.114 29.921 28.738 0.115 0.000 1.222 91 Q HN 0.722 nan 8.270 nan 0.000 0.483 92 E N 0.000 120.269 120.200 0.115 0.000 2.725 92 E HA 0.000 4.350 4.350 0.000 0.000 0.291 92 E CA 0.000 56.449 56.400 0.082 0.000 0.976 92 E CB 0.000 29.743 29.700 0.072 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440