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 1vqk_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 55.309 55.300 0.014 0.000 0.988 1 M CB 0.000 32.644 32.600 0.074 0.000 1.302 2 Q N 1.315 121.108 119.800 -0.011 0.000 2.227 2 Q HA 0.774 5.114 4.340 0.000 0.000 0.245 2 Q C -1.420 174.563 176.000 -0.028 0.000 0.926 2 Q CA -0.258 55.528 55.803 -0.028 0.000 0.895 2 Q CB 2.025 30.762 28.738 -0.002 0.000 1.230 2 Q HN 0.805 nan 8.270 nan 0.000 0.450 3 M N 2.990 122.558 119.600 -0.053 0.000 2.271 3 M HA 0.365 4.845 4.480 0.000 0.000 0.285 3 M C -2.692 173.691 176.300 0.138 0.000 1.059 3 M CA -1.779 53.518 55.300 -0.006 0.000 0.940 3 M CB 2.541 35.047 32.600 -0.158 0.000 1.636 3 M HN 0.174 nan 8.290 nan 0.000 0.460 4 P HA 0.161 nan 4.420 nan 0.000 0.276 4 P C -0.430 177.132 177.300 0.436 0.000 1.235 4 P CA -0.037 63.221 63.100 0.264 0.000 0.772 4 P CB 1.118 32.944 31.700 0.211 0.000 0.871 5 R N 4.263 124.980 120.500 0.362 0.000 2.096 5 R HA -0.070 4.270 4.340 0.000 0.000 0.235 5 R C 0.571 177.009 176.300 0.229 0.000 1.127 5 R CA 1.644 57.907 56.100 0.273 0.000 0.968 5 R CB 0.043 30.410 30.300 0.111 0.000 0.861 5 R HN 0.508 nan 8.270 nan 0.000 0.440 6 R N -1.298 119.354 120.500 0.254 0.000 2.771 6 R HA 0.457 4.797 4.340 0.000 0.000 0.274 6 R C -1.284 175.219 176.300 0.338 0.000 0.987 6 R CA -0.632 55.575 56.100 0.178 0.000 0.908 6 R CB 2.028 32.381 30.300 0.089 0.000 1.213 6 R HN 0.109 nan 8.270 nan 0.000 0.468 7 F N -2.012 118.032 119.950 0.156 0.000 2.799 7 F HA 0.396 4.923 4.527 0.000 0.000 0.316 7 F C -1.711 174.187 175.800 0.164 0.000 1.155 7 F CA -1.424 56.660 58.000 0.141 0.000 0.916 7 F CB 0.973 40.052 39.000 0.131 0.000 1.294 7 F HN 0.200 nan 8.300 nan 0.000 0.447 8 N N 1.404 120.320 118.700 0.359 0.000 2.488 8 N HA 0.549 5.289 4.740 0.000 0.000 0.274 8 N C -0.536 175.168 175.510 0.324 0.000 1.111 8 N CA 0.145 53.358 53.050 0.272 0.000 0.974 8 N CB 1.718 40.365 38.487 0.268 0.000 1.089 8 N HN 0.890 nan 8.380 nan 0.000 0.465 9 T N 0.365 114.967 114.554 0.079 0.000 2.693 9 T HA 0.183 4.533 4.350 0.000 0.000 0.304 9 T C -1.679 172.651 174.700 -0.616 0.000 1.471 9 T CA -0.599 61.391 62.100 -0.183 0.000 0.993 9 T CB 0.154 68.991 68.868 -0.052 0.000 1.554 9 T HN 0.313 nan 8.240 nan 0.000 0.496 10 Y N 1.562 121.324 120.300 -0.896 0.000 2.402 10 Y HA 0.489 5.039 4.550 -0.000 0.000 0.333 10 Y C 0.323 176.003 175.900 -0.366 0.000 1.076 10 Y CA -0.587 57.113 58.100 -0.666 0.000 1.299 10 Y CB 0.329 38.533 38.460 -0.427 0.000 1.197 10 Y HN 0.708 nan 8.280 nan 0.000 0.517 11 C N 10.741 129.656 119.300 -0.641 0.000 2.223 11 C HA 0.416 4.876 4.460 0.000 0.000 0.324 11 C C -1.195 173.264 174.990 -0.884 0.000 1.196 11 C CA -2.396 56.378 59.018 -0.407 0.000 1.628 11 C CB -0.030 27.646 27.740 -0.107 0.000 2.229 11 C HN 0.829 nan 8.230 nan 0.000 0.486 12 P HA -0.131 nan 4.420 nan 0.000 0.231 12 P C 0.816 177.818 177.300 -0.496 0.000 1.158 12 P CA 1.509 64.233 63.100 -0.627 0.000 0.763 12 P CB -0.045 31.363 31.700 -0.487 0.000 0.805 13 H N -1.164 117.791 119.070 -0.191 0.000 2.361 13 H HA 0.096 4.652 4.556 0.000 0.000 0.308 13 H C 2.208 177.468 175.328 -0.112 0.000 1.053 13 H CA 0.657 56.643 56.048 -0.102 0.000 1.377 13 H CB -1.000 28.727 29.762 -0.059 0.000 1.434 13 H HN 0.163 nan 8.280 nan 0.000 0.548 14 C N 0.856 120.129 119.300 -0.045 0.000 2.432 14 C HA -0.037 4.423 4.460 0.000 0.000 0.282 14 C C 1.311 176.245 174.990 -0.093 0.000 1.388 14 C CA 0.415 59.396 59.018 -0.060 0.000 1.777 14 C CB -0.961 26.734 27.740 -0.075 0.000 1.882 14 C HN 0.683 nan 8.230 nan 0.000 0.520 15 N N 1.478 120.041 118.700 -0.230 0.000 2.780 15 N HA -0.154 4.586 4.740 0.000 0.000 0.248 15 N C -0.406 175.080 175.510 -0.039 0.000 1.102 15 N CA 1.472 54.419 53.050 -0.172 0.000 0.697 15 N CB -0.997 37.504 38.487 0.025 0.000 1.028 15 N HN 0.891 nan 8.380 nan 0.000 0.554 16 E N -1.542 118.544 120.200 -0.190 0.000 2.416 16 E HA 0.297 4.647 4.350 0.000 0.000 0.280 16 E C -1.300 175.347 176.600 0.078 0.000 1.055 16 E CA -0.859 55.598 56.400 0.094 0.000 0.825 16 E CB 0.562 30.311 29.700 0.081 0.000 1.312 16 E HN 0.134 nan 8.360 nan 0.000 0.452 17 H N 0.515 119.651 119.070 0.110 0.000 2.764 17 H HA 0.357 4.913 4.556 0.000 0.000 0.341 17 H C -0.494 174.885 175.328 0.085 0.000 1.072 17 H CA 0.697 56.819 56.048 0.124 0.000 1.444 17 H CB 0.965 30.814 29.762 0.145 0.000 1.458 17 H HN 0.372 nan 8.280 nan 0.000 0.572 18 Q N 0.805 120.703 119.800 0.163 0.000 2.590 18 Q HA 0.190 4.530 4.340 0.000 0.000 0.295 18 Q C -0.951 175.136 176.000 0.146 0.000 0.973 18 Q CA -0.948 54.915 55.803 0.099 0.000 0.768 18 Q CB 2.542 31.269 28.738 -0.019 0.000 1.479 18 Q HN 0.692 nan 8.270 nan 0.000 0.419 19 E N 0.658 120.889 120.200 0.051 0.000 2.338 19 E HA 0.160 4.510 4.350 0.000 0.000 0.272 19 E C -1.186 175.384 176.600 -0.049 0.000 1.029 19 E CA 0.094 56.524 56.400 0.050 0.000 0.872 19 E CB 0.538 30.250 29.700 0.020 0.000 1.015 19 E HN 0.392 nan 8.360 nan 0.000 0.417 20 H N 1.656 120.598 119.070 -0.214 0.000 2.731 20 H HA 0.327 4.883 4.556 0.000 0.000 0.368 20 H C -0.803 174.393 175.328 -0.218 0.000 1.168 20 H CA -0.771 55.148 56.048 -0.214 0.000 1.181 20 H CB 1.535 31.137 29.762 -0.267 0.000 1.743 20 H HN 0.469 nan 8.280 nan 0.000 0.547 21 E N 1.447 121.636 120.200 -0.019 0.000 2.199 21 E HA 0.460 4.810 4.350 0.000 0.000 0.269 21 E C -1.259 175.308 176.600 -0.054 0.000 0.899 21 E CA -0.846 55.528 56.400 -0.043 0.000 0.772 21 E CB 1.570 31.232 29.700 -0.064 0.000 1.155 21 E HN 0.304 nan 8.360 nan 0.000 0.408 22 V N 3.948 123.838 119.914 -0.041 0.000 2.394 22 V HA 0.370 4.490 4.120 0.000 0.000 0.282 22 V C -0.084 175.872 176.094 -0.230 0.000 1.031 22 V CA -0.459 61.794 62.300 -0.078 0.000 0.881 22 V CB 1.332 33.289 31.823 0.224 0.000 0.982 22 V HN 0.703 nan 8.190 nan 0.000 0.451 23 E N 3.698 123.764 120.200 -0.223 0.000 2.293 23 E HA 0.452 4.802 4.350 0.000 0.000 0.270 23 E C -1.023 175.520 176.600 -0.096 0.000 0.879 23 E CA -0.944 55.309 56.400 -0.246 0.000 0.756 23 E CB 2.004 31.588 29.700 -0.194 0.000 1.208 23 E HN 0.589 nan 8.360 nan 0.000 0.428 24 K N 1.832 122.223 120.400 -0.015 0.000 2.368 24 K HA 0.176 4.496 4.320 0.000 0.000 0.282 24 K C -0.493 176.094 176.600 -0.021 0.000 1.035 24 K CA -0.443 55.869 56.287 0.041 0.000 0.973 24 K CB 1.218 33.778 32.500 0.101 0.000 0.957 24 K HN 0.285 nan 8.250 nan 0.000 0.474 25 V N 4.820 124.718 119.914 -0.027 0.000 2.458 25 V HA -0.023 4.097 4.120 0.000 0.000 0.287 25 V C 0.676 176.760 176.094 -0.017 0.000 1.009 25 V CA 0.331 62.615 62.300 -0.025 0.000 1.091 25 V CB -0.168 31.645 31.823 -0.018 0.000 0.960 25 V HN 0.630 nan 8.190 nan 0.000 0.476 26 R N 3.292 123.780 120.500 -0.019 0.000 2.349 26 R HA 0.353 4.693 4.340 0.000 0.000 0.299 26 R C 0.269 176.564 176.300 -0.008 0.000 1.027 26 R CA -0.354 55.738 56.100 -0.014 0.000 0.958 26 R CB 1.001 31.290 30.300 -0.018 0.000 1.047 26 R HN 0.710 nan 8.270 nan 0.000 0.468 27 S N 1.230 116.927 115.700 -0.005 0.000 2.525 27 S HA 0.081 4.551 4.470 0.000 0.000 0.285 27 S C 0.478 175.078 174.600 -0.000 0.000 1.283 27 S CA -0.407 57.793 58.200 -0.001 0.000 1.072 27 S CB 0.988 64.189 63.200 0.001 0.000 0.867 27 S HN 0.718 nan 8.310 nan 0.000 0.492 28 G N 2.312 111.114 108.800 0.003 0.000 2.444 28 G HA2 0.386 4.346 3.960 0.000 0.000 0.268 28 G HA3 0.386 4.346 3.960 0.000 0.000 0.268 28 G C -0.168 174.735 174.900 0.005 0.000 1.203 28 G CA -0.677 44.425 45.100 0.003 0.000 0.835 28 G HN 0.646 nan 8.290 nan 0.000 0.543 29 R N 0.471 120.973 120.500 0.004 0.000 2.539 29 R HA 0.175 4.515 4.340 0.000 0.000 0.275 29 R C 0.481 176.786 176.300 0.007 0.000 1.077 29 R CA -0.161 55.942 56.100 0.004 0.000 1.097 29 R CB 0.515 30.816 30.300 0.001 0.000 1.018 29 R HN 0.612 nan 8.270 nan 0.000 0.483 30 Q N 0.175 119.980 119.800 0.008 0.000 2.312 30 Q HA 0.093 4.433 4.340 0.000 0.000 0.236 30 Q C 0.835 176.839 176.000 0.007 0.000 0.965 30 Q CA -0.002 55.807 55.803 0.011 0.000 0.894 30 Q CB 1.566 30.312 28.738 0.012 0.000 1.225 30 Q HN 0.784 nan 8.270 nan 0.000 0.478 31 T N -3.285 111.274 114.554 0.009 0.000 3.023 31 T HA 0.206 4.556 4.350 0.000 0.000 0.249 31 T C 1.203 175.903 174.700 0.000 0.000 1.050 31 T CA 0.446 62.549 62.100 0.005 0.000 1.088 31 T CB 0.140 69.014 68.868 0.010 0.000 0.946 31 T HN 0.941 nan 8.240 nan 0.000 0.480 32 G N 1.578 110.379 108.800 0.001 0.000 2.143 32 G HA2 -0.240 3.720 3.960 0.000 0.000 0.248 32 G HA3 -0.240 3.720 3.960 0.000 0.000 0.248 32 G C 0.433 175.323 174.900 -0.016 0.000 0.991 32 G CA 0.483 45.576 45.100 -0.012 0.000 0.689 32 G HN 0.557 nan 8.290 nan 0.000 0.522 33 M N -0.823 118.778 119.600 0.001 0.000 2.502 33 M HA 0.283 4.763 4.480 0.000 0.000 0.351 33 M C 0.917 177.235 176.300 0.030 0.000 1.118 33 M CA -0.074 55.229 55.300 0.005 0.000 0.952 33 M CB 0.668 33.274 32.600 0.009 0.000 1.424 33 M HN 0.096 nan 8.290 nan 0.000 0.529 34 K N -0.478 119.948 120.400 0.042 0.000 2.107 34 K HA 0.045 4.365 4.320 0.000 0.000 0.251 34 K C 0.405 177.079 176.600 0.123 0.000 1.012 34 K CA -0.294 56.051 56.287 0.097 0.000 0.920 34 K CB 0.981 33.545 32.500 0.107 0.000 1.033 34 K HN 0.175 nan 8.250 nan 0.000 0.478 35 W N 2.497 123.806 121.300 0.016 0.000 2.318 35 W HA -0.280 4.380 4.660 0.000 0.000 0.313 35 W C 1.455 177.993 176.519 0.032 0.000 1.221 35 W CA 1.485 58.842 57.345 0.021 0.000 1.266 35 W CB -0.172 29.305 29.460 0.027 0.000 1.150 35 W HN 0.643 nan 8.180 nan 0.000 0.496 36 I N 1.394 122.052 120.570 0.146 0.000 2.264 36 I HA -0.315 3.855 4.170 0.000 0.000 0.248 36 I C 1.941 177.928 176.117 -0.216 0.000 1.111 36 I CA 2.162 63.419 61.300 -0.072 0.000 1.382 36 I CB -0.757 37.368 38.000 0.208 0.000 1.060 36 I HN 0.001 nan 8.210 nan 0.000 0.418 37 D N 0.226 120.544 120.400 -0.136 0.000 2.144 37 D HA -0.166 4.474 4.640 0.000 0.000 0.199 37 D C 2.256 178.396 176.300 -0.265 0.000 0.984 37 D CA 1.127 55.027 54.000 -0.167 0.000 0.834 37 D CB -0.162 40.587 40.800 -0.086 0.000 0.955 37 D HN 0.464 nan 8.370 nan 0.000 0.465 38 R N 0.430 120.750 120.500 -0.300 0.000 2.153 38 R HA 0.001 4.341 4.340 0.000 0.000 0.218 38 R C 2.300 178.340 176.300 -0.434 0.000 1.072 38 R CA 0.379 56.292 56.100 -0.311 0.000 0.990 38 R CB -0.117 30.034 30.300 -0.248 0.000 0.889 38 R HN 0.208 nan 8.270 nan 0.000 0.452 39 Q N 1.333 120.744 119.800 -0.648 0.000 2.123 39 Q HA -0.165 4.175 4.340 0.000 0.000 0.199 39 Q C 2.189 177.823 176.000 -0.610 0.000 0.966 39 Q CA 1.284 56.717 55.803 -0.615 0.000 0.845 39 Q CB 0.105 28.336 28.738 -0.845 0.000 0.907 39 Q HN 0.196 nan 8.270 nan 0.000 0.439 40 R N 0.353 120.289 120.500 -0.940 0.000 2.096 40 R HA -0.169 4.171 4.340 0.000 0.000 0.235 40 R C 1.687 177.517 176.300 -0.783 0.000 1.127 40 R CA 1.920 57.056 56.100 -1.607 0.000 0.968 40 R CB -0.003 29.574 30.300 -1.205 0.000 0.861 40 R HN 0.315 nan 8.270 nan 0.000 0.440 41 E N -0.272 119.642 120.200 -0.477 0.000 2.076 41 E HA -0.097 4.253 4.350 0.000 0.000 0.190 41 E C 2.239 178.705 176.600 -0.224 0.000 0.979 41 E CA 0.750 56.976 56.400 -0.290 0.000 0.807 41 E CB 0.036 29.608 29.700 -0.213 0.000 0.761 41 E HN 0.318 nan 8.360 nan 0.000 0.454 42 R N 0.621 120.986 120.500 -0.224 0.000 2.096 42 R HA -0.052 4.288 4.340 0.000 0.000 0.235 42 R C 1.226 177.466 176.300 -0.100 0.000 1.127 42 R CA 1.058 57.074 56.100 -0.140 0.000 0.968 42 R CB -0.034 30.190 30.300 -0.127 0.000 0.861 42 R HN 0.088 nan 8.270 nan 0.000 0.440 43 N N -0.474 118.154 118.700 -0.119 0.000 2.280 43 N HA 0.045 4.785 4.740 0.000 0.000 0.192 43 N C -0.559 174.960 175.510 0.015 0.000 1.109 43 N CA 0.264 53.312 53.050 -0.003 0.000 0.855 43 N CB 0.892 39.462 38.487 0.139 0.000 0.974 43 N HN -0.098 nan 8.380 nan 0.000 0.482 44 S N -0.471 115.181 115.700 -0.080 0.000 2.480 44 S HA 0.748 5.218 4.470 0.000 0.000 0.286 44 S C 0.692 175.271 174.600 -0.035 0.000 1.180 44 S CA -0.567 57.608 58.200 -0.042 0.000 1.075 44 S CB 1.792 64.925 63.200 -0.112 0.000 0.996 44 S HN 0.401 nan 8.310 nan 0.000 0.487 45 G N 2.107 110.903 108.800 -0.007 0.000 3.400 45 G HA2 0.459 4.419 3.960 0.000 0.000 0.167 45 G HA3 0.459 4.419 3.960 0.000 0.000 0.167 45 G C -0.976 173.923 174.900 -0.002 0.000 1.196 45 G CA -0.595 44.499 45.100 -0.010 0.000 1.174 45 G HN 0.592 nan 8.290 nan 0.000 0.681 46 I N 2.035 122.606 120.570 0.001 0.000 2.395 46 I HA 0.497 4.667 4.170 0.000 0.000 0.289 46 I C 1.048 177.170 176.117 0.009 0.000 1.023 46 I CA 0.998 62.300 61.300 0.003 0.000 1.350 46 I CB 0.884 38.885 38.000 0.002 0.000 1.409 46 I HN 1.152 nan 8.210 nan 0.000 0.507 47 G N 5.455 114.261 108.800 0.009 0.000 2.568 47 G HA2 -0.280 3.680 3.960 0.000 0.000 0.222 47 G HA3 -0.280 3.680 3.960 0.000 0.000 0.222 47 G C -0.400 174.510 174.900 0.018 0.000 1.321 47 G CA -0.474 44.633 45.100 0.012 0.000 0.893 47 G HN 0.748 nan 8.290 nan 0.000 0.569 48 N N 0.958 119.669 118.700 0.019 0.000 2.508 48 N HA 0.404 5.144 4.740 0.000 0.000 0.264 48 N C 0.044 175.578 175.510 0.040 0.000 1.216 48 N CA 0.403 53.469 53.050 0.025 0.000 0.943 48 N CB 0.530 39.028 38.487 0.018 0.000 1.113 48 N HN 0.422 nan 8.380 nan 0.000 0.447 49 D N 2.704 123.140 120.400 0.060 0.000 2.755 49 D HA 0.212 4.852 4.640 0.000 0.000 0.257 49 D C 1.219 177.578 176.300 0.098 0.000 1.291 49 D CA 0.119 54.183 54.000 0.107 0.000 0.836 49 D CB -0.253 40.646 40.800 0.164 0.000 1.059 49 D HN 0.776 nan 8.370 nan 0.000 0.486 50 G N 3.188 112.005 108.800 0.029 0.000 2.634 50 G HA2 -0.459 3.501 3.960 0.000 0.000 0.309 50 G HA3 -0.459 3.501 3.960 0.000 0.000 0.309 50 G C 1.224 176.064 174.900 -0.099 0.000 1.265 50 G CA 0.896 45.975 45.100 -0.034 0.000 0.998 50 G HN 0.422 nan 8.290 nan 0.000 0.551 51 K N -0.152 120.098 120.400 -0.250 0.000 2.218 51 K HA -0.024 4.296 4.320 0.000 0.000 0.205 51 K C 2.163 178.559 176.600 -0.341 0.000 1.046 51 K CA 2.355 58.431 56.287 -0.353 0.000 0.933 51 K CB -0.349 31.834 32.500 -0.529 0.000 0.728 51 K HN 0.447 nan 8.250 nan 0.000 0.454 52 F N 1.465 121.408 119.950 -0.012 0.000 2.795 52 F HA 0.083 4.610 4.527 0.000 0.000 0.303 52 F C 1.403 177.194 175.800 -0.015 0.000 1.186 52 F CA -0.092 57.897 58.000 -0.019 0.000 1.415 52 F CB 0.385 39.365 39.000 -0.033 0.000 1.106 52 F HN 0.008 nan 8.300 nan 0.000 0.558 53 S N -1.163 114.589 115.700 0.087 0.000 2.540 53 S HA 0.118 4.588 4.470 0.000 0.000 0.222 53 S C 0.627 175.243 174.600 0.028 0.000 1.008 53 S CA -0.350 57.885 58.200 0.058 0.000 0.939 53 S CB 0.196 63.420 63.200 0.040 0.000 0.865 53 S HN 0.127 nan 8.310 nan 0.000 0.499 54 K N 2.283 122.689 120.400 0.009 0.000 2.237 54 K HA 0.371 4.691 4.320 0.000 0.000 0.270 54 K C -0.217 176.392 176.600 0.014 0.000 1.015 54 K CA -0.236 56.050 56.287 -0.002 0.000 0.949 54 K CB 1.100 33.584 32.500 -0.027 0.000 0.976 54 K HN 0.102 nan 8.250 nan 0.000 0.472 55 V N -0.113 119.807 119.914 0.011 0.000 2.715 55 V HA 0.400 4.520 4.120 0.000 0.000 0.310 55 V C -2.300 173.800 176.094 0.011 0.000 1.054 55 V CA -2.483 59.826 62.300 0.015 0.000 0.928 55 V CB 0.666 32.496 31.823 0.013 0.000 1.007 55 V HN 0.657 nan 8.190 nan 0.000 0.437 56 P HA 0.095 nan 4.420 nan 0.000 0.263 56 P C 0.699 178.003 177.300 0.007 0.000 1.145 56 P CA 1.368 64.474 63.100 0.011 0.000 0.755 56 P CB -0.071 31.636 31.700 0.012 0.000 0.746 57 G N 1.983 110.786 108.800 0.005 0.000 2.479 57 G HA2 0.431 4.391 3.960 0.000 0.000 0.275 57 G HA3 0.431 4.391 3.960 0.000 0.000 0.275 57 G C 0.685 175.586 174.900 0.003 0.000 1.421 57 G CA -0.124 44.978 45.100 0.003 0.000 1.059 57 G HN 0.668 nan 8.290 nan 0.000 0.535 58 G N -1.830 106.971 108.800 0.001 0.000 2.714 58 G HA2 0.509 4.469 3.960 0.000 0.000 0.197 58 G HA3 0.509 4.469 3.960 0.000 0.000 0.197 58 G C -0.851 174.049 174.900 -0.000 0.000 1.449 58 G CA -0.291 44.810 45.100 0.001 0.000 1.065 58 G HN 0.493 nan 8.290 nan 0.000 0.575 59 D N -1.120 119.280 120.400 -0.001 0.000 2.661 59 D HA 0.413 5.053 4.640 0.000 0.000 0.228 59 D C -0.898 175.400 176.300 -0.003 0.000 1.183 59 D CA -0.573 53.425 54.000 -0.003 0.000 0.844 59 D CB 2.653 43.450 40.800 -0.005 0.000 1.555 59 D HN 0.083 nan 8.370 nan 0.000 0.453 60 K N 1.524 121.920 120.400 -0.005 0.000 2.144 60 K HA 0.346 4.666 4.320 0.000 0.000 0.270 60 K C -1.389 175.207 176.600 -0.007 0.000 1.005 60 K CA -1.530 54.754 56.287 -0.005 0.000 0.932 60 K CB 0.826 33.323 32.500 -0.006 0.000 1.021 60 K HN 0.042 nan 8.250 nan 0.000 0.462 61 P HA -0.108 nan 4.420 nan 0.000 0.216 61 P C -0.461 176.833 177.300 -0.010 0.000 1.150 61 P CA 1.175 64.272 63.100 -0.006 0.000 0.843 61 P CB 0.279 31.977 31.700 -0.002 0.000 0.787 62 T N 0.630 115.177 114.554 -0.012 0.000 2.893 62 T HA 0.361 4.711 4.350 0.000 0.000 0.293 62 T C -0.269 174.413 174.700 -0.030 0.000 1.027 62 T CA -0.813 61.274 62.100 -0.021 0.000 0.988 62 T CB 2.382 71.240 68.868 -0.016 0.000 1.043 62 T HN -0.143 nan 8.240 nan 0.000 0.461 63 K N 1.857 122.228 120.400 -0.048 0.000 2.139 63 K HA 0.526 4.846 4.320 0.000 0.000 0.243 63 K C -0.094 176.449 176.600 -0.096 0.000 0.983 63 K CA -0.842 55.410 56.287 -0.058 0.000 0.890 63 K CB 1.717 34.181 32.500 -0.059 0.000 1.090 63 K HN 0.448 nan 8.250 nan 0.000 0.445 64 K N 0.956 121.297 120.400 -0.097 0.000 2.154 64 K HA 0.183 4.503 4.320 0.000 0.000 0.264 64 K C -0.208 176.245 176.600 -0.245 0.000 1.008 64 K CA -0.287 55.908 56.287 -0.153 0.000 0.937 64 K CB 0.616 33.070 32.500 -0.077 0.000 1.002 64 K HN 0.448 nan 8.250 nan 0.000 0.469 65 T N 1.455 115.732 114.554 -0.462 0.000 2.934 65 T HA -0.047 4.303 4.350 0.000 0.000 0.306 65 T C -0.139 174.394 174.700 -0.278 0.000 1.042 65 T CA 0.211 61.987 62.100 -0.541 0.000 1.145 65 T CB 0.196 68.374 68.868 -1.151 0.000 0.982 65 T HN 0.476 nan 8.240 nan 0.000 0.544 66 D N 3.162 123.450 120.400 -0.188 0.000 2.404 66 D HA 0.432 5.072 4.640 0.000 0.000 0.267 66 D C -0.747 175.508 176.300 -0.075 0.000 1.194 66 D CA -0.417 53.529 54.000 -0.089 0.000 0.910 66 D CB -0.061 40.701 40.800 -0.063 0.000 1.090 66 D HN 0.379 nan 8.370 nan 0.000 0.511 67 L N 1.519 122.697 121.223 -0.075 0.000 2.309 67 L HA 0.611 4.951 4.340 0.000 0.000 0.261 67 L C 0.215 176.965 176.870 -0.199 0.000 1.021 67 L CA -1.112 53.637 54.840 -0.152 0.000 0.823 67 L CB 2.204 44.101 42.059 -0.270 0.000 1.366 67 L HN -0.053 nan 8.230 nan 0.000 0.423 68 K N 0.783 121.015 120.400 -0.280 0.000 2.270 68 K HA 0.527 4.847 4.320 0.000 0.000 0.255 68 K C -1.800 174.561 176.600 -0.398 0.000 0.936 68 K CA -0.643 55.518 56.287 -0.210 0.000 0.809 68 K CB 1.950 34.389 32.500 -0.101 0.000 1.131 68 K HN 0.319 nan 8.250 nan 0.000 0.427 69 Y N 1.719 121.926 120.300 -0.155 0.000 2.388 69 Y HA 0.305 4.855 4.550 0.000 0.000 0.328 69 Y C 0.111 176.013 175.900 0.004 0.000 0.963 69 Y CA -0.766 57.237 58.100 -0.162 0.000 1.240 69 Y CB 1.170 39.323 38.460 -0.513 0.000 1.118 69 Y HN 0.199 nan 8.280 nan 0.000 0.484 70 R N 2.115 122.693 120.500 0.130 0.000 2.229 70 R HA 0.313 4.653 4.340 0.000 0.000 0.328 70 R C -0.612 175.625 176.300 -0.105 0.000 1.009 70 R CA -0.602 55.533 56.100 0.059 0.000 0.864 70 R CB 1.143 31.432 30.300 -0.019 0.000 1.085 70 R HN 0.770 nan 8.270 nan 0.000 0.453 71 C N 3.215 122.360 119.300 -0.258 0.000 2.648 71 C HA 0.128 4.588 4.460 0.000 0.000 0.415 71 C C 1.977 176.773 174.990 -0.322 0.000 1.366 71 C CA -0.166 58.459 59.018 -0.655 0.000 1.756 71 C CB -0.440 27.065 27.740 -0.391 0.000 2.549 71 C HN 1.007 nan 8.230 nan 0.000 0.597 72 G N 3.107 111.723 108.800 -0.308 0.000 2.679 72 G HA2 -0.084 3.876 3.960 0.000 0.000 0.212 72 G HA3 -0.084 3.876 3.960 0.000 0.000 0.212 72 G C 1.338 176.171 174.900 -0.111 0.000 1.137 72 G CA 0.887 45.895 45.100 -0.154 0.000 0.787 72 G HN 0.918 nan 8.290 nan 0.000 0.534 73 E N -0.984 119.142 120.200 -0.123 0.000 2.399 73 E HA 0.001 4.351 4.350 0.000 0.000 0.205 73 E C 2.068 178.629 176.600 -0.066 0.000 0.906 73 E CA 0.606 56.960 56.400 -0.077 0.000 0.998 73 E CB 0.196 29.859 29.700 -0.061 0.000 1.002 73 E HN 0.392 nan 8.360 nan 0.000 0.501 74 C N -1.636 117.619 119.300 -0.076 0.000 3.070 74 C HA 0.622 5.082 4.460 0.000 0.000 0.280 74 C C 1.778 176.733 174.990 -0.058 0.000 1.264 74 C CA 0.364 59.349 59.018 -0.055 0.000 1.690 74 C CB -0.220 27.497 27.740 -0.038 0.000 2.049 74 C HN 0.518 nan 8.230 nan 0.000 0.636 75 G N 1.377 110.137 108.800 -0.067 0.000 2.220 75 G HA2 -0.261 3.699 3.960 0.000 0.000 0.269 75 G HA3 -0.261 3.699 3.960 0.000 0.000 0.269 75 G C 0.019 174.893 174.900 -0.042 0.000 0.977 75 G CA 0.686 45.751 45.100 -0.057 0.000 0.634 75 G HN 0.725 nan 8.290 nan 0.000 0.539 76 K N 0.814 121.194 120.400 -0.033 0.000 2.174 76 K HA 0.681 5.001 4.320 0.000 0.000 0.275 76 K C 0.459 177.138 176.600 0.132 0.000 1.015 76 K CA 0.163 56.439 56.287 -0.018 0.000 0.933 76 K CB 1.557 33.942 32.500 -0.192 0.000 1.025 76 K HN 0.454 nan 8.250 nan 0.000 0.463 77 A N 2.534 125.444 122.820 0.149 0.000 2.299 77 A HA 0.513 4.833 4.320 0.000 0.000 0.332 77 A C -0.814 176.994 177.584 0.374 0.000 1.131 77 A CA -0.640 51.531 52.037 0.224 0.000 0.844 77 A CB 0.664 19.723 19.000 0.099 0.000 1.251 77 A HN 0.945 nan 8.150 nan 0.000 0.486 78 H N -0.620 118.616 119.070 0.277 0.000 2.946 78 H HA 0.741 5.297 4.556 0.000 0.000 0.365 78 H C -1.827 173.662 175.328 0.268 0.000 1.197 78 H CA -0.968 55.218 56.048 0.231 0.000 1.131 78 H CB 0.766 30.584 29.762 0.093 0.000 1.849 78 H HN 0.512 nan 8.280 nan 0.000 0.555 79 L N 1.012 122.382 121.223 0.244 0.000 2.332 79 L HA 0.667 5.007 4.340 0.000 0.000 0.269 79 L C 0.225 177.244 176.870 0.248 0.000 1.016 79 L CA -0.952 54.021 54.840 0.223 0.000 0.809 79 L CB 1.720 43.879 42.059 0.168 0.000 1.280 79 L HN 0.526 nan 8.230 nan 0.000 0.447 80 R N -0.149 120.511 120.500 0.268 0.000 2.774 80 R HA 0.358 4.698 4.340 0.000 0.000 0.272 80 R C -1.141 175.288 176.300 0.215 0.000 1.000 80 R CA -1.008 55.216 56.100 0.206 0.000 0.906 80 R CB 2.180 32.553 30.300 0.121 0.000 1.227 80 R HN 0.544 nan 8.270 nan 0.000 0.468 81 E N 0.169 120.474 120.200 0.176 0.000 2.436 81 E HA 0.086 4.436 4.350 0.000 0.000 0.262 81 E C 0.148 176.900 176.600 0.254 0.000 1.063 81 E CA 0.230 56.732 56.400 0.171 0.000 0.944 81 E CB 0.659 30.445 29.700 0.143 0.000 0.950 81 E HN 0.614 nan 8.360 nan 0.000 0.444 82 G N 1.312 110.227 108.800 0.191 0.000 2.601 82 G HA2 0.525 4.485 3.960 0.000 0.000 0.317 82 G HA3 0.525 4.485 3.960 0.000 0.000 0.317 82 G C -1.563 173.492 174.900 0.257 0.000 1.246 82 G CA -0.800 44.389 45.100 0.149 0.000 1.012 82 G HN 0.633 nan 8.290 nan 0.000 0.494 83 W N -0.625 120.695 121.300 0.034 0.000 3.022 83 W HA 0.695 5.355 4.660 0.000 0.000 0.335 83 W C -0.195 176.328 176.519 0.008 0.000 1.133 83 W CA -1.577 55.778 57.345 0.018 0.000 1.219 83 W CB 1.093 30.560 29.460 0.012 0.000 1.409 83 W HN 0.451 nan 8.180 nan 0.000 0.507 84 R N 2.453 122.994 120.500 0.068 0.000 2.504 84 R HA 0.387 4.727 4.340 0.000 0.000 0.291 84 R C -0.332 175.955 176.300 -0.022 0.000 0.974 84 R CA 0.756 56.848 56.100 -0.015 0.000 1.077 84 R CB 0.291 30.615 30.300 0.039 0.000 0.926 84 R HN 0.647 nan 8.270 nan 0.000 0.407 85 A N 1.913 124.659 122.820 -0.122 0.000 2.456 85 A HA 0.427 4.747 4.320 0.000 0.000 0.288 85 A C 0.798 178.334 177.584 -0.081 0.000 1.042 85 A CA -0.415 51.570 52.037 -0.088 0.000 0.738 85 A CB 1.663 20.539 19.000 -0.206 0.000 1.266 85 A HN 0.771 nan 8.150 nan 0.000 0.407 86 G N 0.905 109.684 108.800 -0.035 0.000 2.440 86 G HA2 0.057 4.017 3.960 0.000 0.000 0.218 86 G HA3 0.057 4.017 3.960 0.000 0.000 0.218 86 G C 0.814 175.685 174.900 -0.048 0.000 1.154 86 G CA 1.082 46.162 45.100 -0.034 0.000 0.767 86 G HN 0.772 nan 8.290 nan 0.000 0.552 87 R N -1.396 119.072 120.500 -0.053 0.000 2.668 87 R HA 0.543 4.883 4.340 0.000 0.000 0.272 87 R C -2.276 173.966 176.300 -0.096 0.000 1.019 87 R CA -0.828 55.233 56.100 -0.065 0.000 0.894 87 R CB 1.759 32.035 30.300 -0.041 0.000 1.228 87 R HN 0.106 nan 8.270 nan 0.000 0.460 88 L N 2.752 123.891 121.223 -0.140 0.000 2.415 88 L HA 0.448 4.788 4.340 0.000 0.000 0.268 88 L C -1.310 175.379 176.870 -0.300 0.000 0.984 88 L CA -0.031 54.666 54.840 -0.238 0.000 0.853 88 L CB 1.736 43.596 42.059 -0.331 0.000 1.215 88 L HN 0.602 nan 8.230 nan 0.000 0.419 89 E N 4.434 124.479 120.200 -0.258 0.000 2.171 89 E HA 0.426 4.776 4.350 0.000 0.000 0.271 89 E C -1.273 175.190 176.600 -0.227 0.000 0.916 89 E CA -0.588 55.710 56.400 -0.169 0.000 0.774 89 E CB 1.602 31.278 29.700 -0.039 0.000 1.128 89 E HN 0.355 nan 8.360 nan 0.000 0.403 90 F N 1.416 121.386 119.950 0.033 0.000 2.375 90 F HA 0.175 4.702 4.527 0.000 0.000 0.333 90 F C 0.855 176.682 175.800 0.045 0.000 1.104 90 F CA -0.502 57.527 58.000 0.048 0.000 1.149 90 F CB 0.761 39.787 39.000 0.043 0.000 1.190 90 F HN 0.194 nan 8.300 nan 0.000 0.533 91 Q N 3.083 123.023 119.800 0.232 0.000 2.360 91 Q HA 0.369 4.709 4.340 0.000 0.000 0.254 91 Q C -0.613 175.477 176.000 0.150 0.000 0.975 91 Q CA -0.479 55.413 55.803 0.149 0.000 0.912 91 Q CB 1.259 30.061 28.738 0.106 0.000 1.212 91 Q HN 0.706 nan 8.270 nan 0.000 0.452 92 E N 0.000 120.270 120.200 0.117 0.000 2.725 92 E HA 0.000 4.350 4.350 0.000 0.000 0.291 92 E CA 0.000 56.451 56.400 0.085 0.000 0.976 92 E CB 0.000 29.747 29.700 0.079 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440