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 1vq9_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 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.643 32.600 0.072 0.000 1.302 2 Q N 1.412 121.198 119.800 -0.023 0.000 2.227 2 Q HA 0.789 5.129 4.340 0.000 0.000 0.245 2 Q C -1.356 174.608 176.000 -0.060 0.000 0.926 2 Q CA -0.283 55.493 55.803 -0.046 0.000 0.895 2 Q CB 2.072 30.798 28.738 -0.020 0.000 1.230 2 Q HN 0.835 nan 8.270 nan 0.000 0.450 3 M N 2.556 122.098 119.600 -0.097 0.000 2.284 3 M HA 0.323 4.803 4.480 0.000 0.000 0.281 3 M C -2.711 173.617 176.300 0.046 0.000 1.083 3 M CA -1.582 53.671 55.300 -0.078 0.000 0.965 3 M CB 2.566 35.042 32.600 -0.208 0.000 1.717 3 M HN 0.168 nan 8.290 nan 0.000 0.479 4 P HA 0.106 nan 4.420 nan 0.000 0.267 4 P C -0.424 177.101 177.300 0.375 0.000 1.209 4 P CA 0.061 63.278 63.100 0.196 0.000 0.763 4 P CB 1.029 32.813 31.700 0.141 0.000 0.816 5 R N 4.440 125.149 120.500 0.348 0.000 2.120 5 R HA -0.069 4.271 4.340 0.000 0.000 0.234 5 R C 0.458 176.910 176.300 0.254 0.000 1.123 5 R CA 1.534 57.814 56.100 0.301 0.000 0.975 5 R CB 0.055 30.440 30.300 0.142 0.000 0.866 5 R HN 0.499 nan 8.270 nan 0.000 0.446 6 R N -1.128 119.542 120.500 0.283 0.000 2.698 6 R HA 0.437 4.777 4.340 0.000 0.000 0.275 6 R C -1.391 175.137 176.300 0.380 0.000 1.001 6 R CA -0.626 55.613 56.100 0.232 0.000 0.896 6 R CB 2.003 32.374 30.300 0.119 0.000 1.218 6 R HN 0.117 nan 8.270 nan 0.000 0.462 7 F N -1.657 118.384 119.950 0.152 0.000 2.769 7 F HA 0.398 4.925 4.527 0.000 0.000 0.313 7 F C -1.650 174.251 175.800 0.168 0.000 1.146 7 F CA -1.397 56.688 58.000 0.142 0.000 0.934 7 F CB 1.087 40.167 39.000 0.132 0.000 1.283 7 F HN 0.212 nan 8.300 nan 0.000 0.443 8 N N 1.781 120.639 118.700 0.263 0.000 2.470 8 N HA 0.489 5.229 4.740 0.000 0.000 0.268 8 N C -0.481 175.156 175.510 0.213 0.000 1.136 8 N CA 0.240 53.403 53.050 0.188 0.000 0.961 8 N CB 1.639 40.267 38.487 0.234 0.000 1.067 8 N HN 0.884 nan 8.380 nan 0.000 0.468 9 T N 0.554 115.078 114.554 -0.050 0.000 2.718 9 T HA 0.174 4.524 4.350 0.000 0.000 0.306 9 T C -1.550 172.732 174.700 -0.697 0.000 1.485 9 T CA -0.624 61.324 62.100 -0.254 0.000 0.997 9 T CB 0.255 69.066 68.868 -0.096 0.000 1.504 9 T HN 0.316 nan 8.240 nan 0.000 0.497 10 Y N 1.483 121.233 120.300 -0.917 0.000 2.526 10 Y HA 0.452 5.002 4.550 -0.000 0.000 0.330 10 Y C 0.336 175.967 175.900 -0.447 0.000 1.156 10 Y CA -0.366 57.322 58.100 -0.687 0.000 1.419 10 Y CB 0.336 38.583 38.460 -0.355 0.000 1.250 10 Y HN 0.682 nan 8.280 nan 0.000 0.540 11 C N 10.873 129.690 119.300 -0.806 0.000 2.258 11 C HA 0.399 4.859 4.460 0.000 0.000 0.321 11 C C -1.137 173.316 174.990 -0.896 0.000 1.168 11 C CA -2.420 56.282 59.018 -0.526 0.000 1.531 11 C CB -0.241 27.451 27.740 -0.080 0.000 2.095 11 C HN 0.831 nan 8.230 nan 0.000 0.449 12 P HA -0.179 nan 4.420 nan 0.000 0.224 12 P C 0.828 177.819 177.300 -0.514 0.000 1.142 12 P CA 1.645 64.384 63.100 -0.600 0.000 0.778 12 P CB -0.017 31.373 31.700 -0.516 0.000 0.764 13 H N -1.340 117.614 119.070 -0.193 0.000 2.337 13 H HA 0.104 4.660 4.556 -0.000 0.000 0.311 13 H C 2.154 177.414 175.328 -0.113 0.000 1.054 13 H CA 0.592 56.578 56.048 -0.102 0.000 1.385 13 H CB -0.993 28.736 29.762 -0.054 0.000 1.437 13 H HN 0.153 nan 8.280 nan 0.000 0.553 14 C N 1.209 120.488 119.300 -0.035 0.000 2.449 14 C HA -0.035 4.425 4.460 0.000 0.000 0.283 14 C C 1.347 176.278 174.990 -0.098 0.000 1.453 14 C CA 0.283 59.266 59.018 -0.058 0.000 1.779 14 C CB -1.295 26.405 27.740 -0.067 0.000 1.779 14 C HN 0.652 nan 8.230 nan 0.000 0.546 15 N N 1.455 120.023 118.700 -0.220 0.000 2.725 15 N HA -0.170 4.570 4.740 0.000 0.000 0.249 15 N C -0.347 175.129 175.510 -0.057 0.000 1.103 15 N CA 1.605 54.556 53.050 -0.164 0.000 0.707 15 N CB -0.858 37.638 38.487 0.014 0.000 1.043 15 N HN 0.884 nan 8.380 nan 0.000 0.553 16 E N -1.545 118.547 120.200 -0.179 0.000 2.390 16 E HA 0.277 4.627 4.350 0.000 0.000 0.280 16 E C -1.262 175.365 176.600 0.045 0.000 0.992 16 E CA -0.857 55.576 56.400 0.055 0.000 0.790 16 E CB 0.564 30.299 29.700 0.059 0.000 1.248 16 E HN 0.111 nan 8.360 nan 0.000 0.447 17 H N 0.802 119.914 119.070 0.071 0.000 2.929 17 H HA 0.274 4.830 4.556 0.000 0.000 0.317 17 H C -0.577 174.790 175.328 0.064 0.000 1.031 17 H CA 0.841 56.943 56.048 0.090 0.000 1.466 17 H CB 0.801 30.636 29.762 0.122 0.000 1.482 17 H HN 0.385 nan 8.280 nan 0.000 0.561 18 Q N 1.067 120.929 119.800 0.104 0.000 2.511 18 Q HA 0.204 4.544 4.340 0.000 0.000 0.289 18 Q C -0.855 175.214 176.000 0.115 0.000 1.021 18 Q CA -0.963 54.885 55.803 0.075 0.000 0.785 18 Q CB 2.526 31.256 28.738 -0.014 0.000 1.472 18 Q HN 0.723 nan 8.270 nan 0.000 0.411 19 E N 0.527 120.749 120.200 0.036 0.000 2.383 19 E HA 0.123 4.473 4.350 0.000 0.000 0.264 19 E C -1.190 175.369 176.600 -0.068 0.000 1.050 19 E CA 0.166 56.581 56.400 0.026 0.000 0.896 19 E CB 0.539 30.242 29.700 0.006 0.000 0.982 19 E HN 0.421 nan 8.360 nan 0.000 0.424 20 H N 1.311 120.249 119.070 -0.220 0.000 2.821 20 H HA 0.273 4.829 4.556 0.000 0.000 0.373 20 H C -0.912 174.307 175.328 -0.180 0.000 1.165 20 H CA -0.750 55.171 56.048 -0.211 0.000 1.154 20 H CB 1.611 31.198 29.762 -0.292 0.000 1.765 20 H HN 0.392 nan 8.280 nan 0.000 0.549 21 E N 2.535 122.731 120.200 -0.007 0.000 2.129 21 E HA 0.312 4.662 4.350 0.000 0.000 0.268 21 E C -1.004 175.578 176.600 -0.030 0.000 0.900 21 E CA -0.666 55.726 56.400 -0.014 0.000 0.755 21 E CB 1.270 30.941 29.700 -0.048 0.000 1.117 21 E HN 0.336 nan 8.360 nan 0.000 0.410 22 V N 4.305 124.225 119.914 0.010 0.000 2.546 22 V HA 0.290 4.410 4.120 0.000 0.000 0.284 22 V C 0.293 176.275 176.094 -0.185 0.000 1.050 22 V CA -0.052 62.217 62.300 -0.051 0.000 0.981 22 V CB 1.327 33.280 31.823 0.217 0.000 0.990 22 V HN 0.666 nan 8.190 nan 0.000 0.474 23 E N 3.270 123.346 120.200 -0.206 0.000 2.331 23 E HA 0.364 4.714 4.350 0.000 0.000 0.275 23 E C -1.151 175.383 176.600 -0.109 0.000 0.895 23 E CA -0.910 55.333 56.400 -0.261 0.000 0.753 23 E CB 1.920 31.499 29.700 -0.202 0.000 1.216 23 E HN 0.584 nan 8.360 nan 0.000 0.434 24 K N 2.153 122.522 120.400 -0.051 0.000 2.383 24 K HA 0.154 4.474 4.320 0.000 0.000 0.286 24 K C -0.370 176.217 176.600 -0.021 0.000 1.051 24 K CA -0.315 55.993 56.287 0.035 0.000 0.974 24 K CB 0.958 33.516 32.500 0.097 0.000 0.968 24 K HN 0.266 nan 8.250 nan 0.000 0.475 25 V N 5.351 125.254 119.914 -0.019 0.000 2.452 25 V HA -0.077 4.043 4.120 0.000 0.000 0.286 25 V C 0.816 176.902 176.094 -0.013 0.000 0.995 25 V CA 0.484 62.774 62.300 -0.017 0.000 1.116 25 V CB -0.552 31.268 31.823 -0.004 0.000 0.954 25 V HN 0.640 nan 8.190 nan 0.000 0.473 26 R N 3.297 123.786 120.500 -0.017 0.000 2.441 26 R HA 0.319 4.659 4.340 0.000 0.000 0.284 26 R C 0.408 176.704 176.300 -0.007 0.000 1.070 26 R CA -0.369 55.723 56.100 -0.014 0.000 1.047 26 R CB 0.764 31.053 30.300 -0.019 0.000 1.016 26 R HN 0.695 nan 8.270 nan 0.000 0.477 27 S N 0.950 116.648 115.700 -0.004 0.000 2.537 27 S HA 0.105 4.575 4.470 0.000 0.000 0.286 27 S C 0.414 175.015 174.600 0.001 0.000 1.299 27 S CA -0.468 57.733 58.200 0.001 0.000 1.067 27 S CB 1.109 64.310 63.200 0.002 0.000 0.864 27 S HN 0.709 nan 8.310 nan 0.000 0.494 28 G N 2.297 111.099 108.800 0.005 0.000 2.395 28 G HA2 0.401 4.361 3.960 0.000 0.000 0.283 28 G HA3 0.401 4.361 3.960 0.000 0.000 0.283 28 G C -0.057 174.847 174.900 0.007 0.000 1.178 28 G CA -0.665 44.438 45.100 0.005 0.000 0.837 28 G HN 0.647 nan 8.290 nan 0.000 0.518 29 R N 0.503 121.005 120.500 0.005 0.000 2.801 29 R HA 0.175 4.515 4.340 0.000 0.000 0.273 29 R C 0.199 176.504 176.300 0.009 0.000 1.080 29 R CA 0.005 56.108 56.100 0.005 0.000 1.197 29 R CB 0.391 30.692 30.300 0.002 0.000 1.109 29 R HN 0.566 nan 8.270 nan 0.000 0.535 30 Q N -0.085 119.720 119.800 0.008 0.000 2.256 30 Q HA 0.134 4.474 4.340 0.000 0.000 0.257 30 Q C 0.717 176.721 176.000 0.007 0.000 0.936 30 Q CA -0.259 55.550 55.803 0.011 0.000 0.903 30 Q CB 2.072 30.818 28.738 0.013 0.000 1.263 30 Q HN 0.809 nan 8.270 nan 0.000 0.440 31 T N -1.916 112.644 114.554 0.010 0.000 3.043 31 T HA 0.077 4.427 4.350 0.000 0.000 0.263 31 T C 1.285 175.986 174.700 0.001 0.000 1.094 31 T CA 0.584 62.688 62.100 0.006 0.000 1.127 31 T CB -0.075 68.800 68.868 0.011 0.000 0.905 31 T HN 0.972 nan 8.240 nan 0.000 0.490 32 G N 1.414 110.215 108.800 0.002 0.000 2.160 32 G HA2 -0.257 3.703 3.960 0.000 0.000 0.251 32 G HA3 -0.257 3.703 3.960 0.000 0.000 0.251 32 G C 0.434 175.326 174.900 -0.013 0.000 1.008 32 G CA 0.543 45.637 45.100 -0.009 0.000 0.724 32 G HN 0.577 nan 8.290 nan 0.000 0.514 33 M N -1.292 118.310 119.600 0.004 0.000 2.416 33 M HA 0.278 4.758 4.480 0.000 0.000 0.337 33 M C 0.729 177.050 176.300 0.034 0.000 1.074 33 M CA -0.244 55.061 55.300 0.008 0.000 0.968 33 M CB 0.636 33.242 32.600 0.011 0.000 1.472 33 M HN 0.005 nan 8.290 nan 0.000 0.539 34 K N -0.188 120.242 120.400 0.050 0.000 2.138 34 K HA 0.008 4.328 4.320 0.000 0.000 0.251 34 K C 0.312 176.996 176.600 0.140 0.000 1.015 34 K CA -0.110 56.242 56.287 0.108 0.000 0.917 34 K CB 0.360 32.931 32.500 0.117 0.000 1.021 34 K HN 0.218 nan 8.250 nan 0.000 0.485 35 W N 2.124 123.437 121.300 0.020 0.000 2.331 35 W HA -0.232 4.428 4.660 0.000 0.000 0.291 35 W C 1.315 177.859 176.519 0.041 0.000 1.214 35 W CA 1.172 58.533 57.345 0.026 0.000 1.228 35 W CB -0.056 29.422 29.460 0.030 0.000 1.135 35 W HN 0.623 nan 8.180 nan 0.000 0.537 36 I N 1.149 121.837 120.570 0.197 0.000 2.286 36 I HA -0.265 3.905 4.170 0.000 0.000 0.245 36 I C 2.020 178.046 176.117 -0.152 0.000 1.104 36 I CA 2.005 63.315 61.300 0.017 0.000 1.397 36 I CB -0.749 37.394 38.000 0.238 0.000 1.072 36 I HN -0.062 nan 8.210 nan 0.000 0.417 37 D N 0.328 120.672 120.400 -0.094 0.000 2.149 37 D HA -0.209 4.431 4.640 0.000 0.000 0.198 37 D C 2.247 178.403 176.300 -0.239 0.000 0.990 37 D CA 1.199 55.114 54.000 -0.142 0.000 0.839 37 D CB -0.197 40.557 40.800 -0.075 0.000 0.948 37 D HN 0.428 nan 8.370 nan 0.000 0.460 38 R N 0.343 120.683 120.500 -0.268 0.000 2.119 38 R HA -0.024 4.316 4.340 0.000 0.000 0.222 38 R C 2.321 178.378 176.300 -0.404 0.000 1.088 38 R CA 0.464 56.385 56.100 -0.298 0.000 0.984 38 R CB -0.081 30.067 30.300 -0.254 0.000 0.884 38 R HN 0.208 nan 8.270 nan 0.000 0.447 39 Q N 0.844 120.296 119.800 -0.580 0.000 2.311 39 Q HA -0.128 4.212 4.340 0.000 0.000 0.203 39 Q C 2.029 177.759 176.000 -0.450 0.000 0.954 39 Q CA 0.958 56.457 55.803 -0.507 0.000 0.885 39 Q CB 0.188 28.508 28.738 -0.698 0.000 0.963 39 Q HN 0.168 nan 8.270 nan 0.000 0.471 40 R N 0.196 120.225 120.500 -0.784 0.000 2.115 40 R HA -0.110 4.230 4.340 0.000 0.000 0.226 40 R C 1.473 177.352 176.300 -0.702 0.000 1.100 40 R CA 1.570 56.802 56.100 -1.446 0.000 0.980 40 R CB 0.153 29.744 30.300 -1.182 0.000 0.875 40 R HN 0.269 nan 8.270 nan 0.000 0.445 41 E N -0.454 119.489 120.200 -0.428 0.000 2.122 41 E HA -0.047 4.303 4.350 0.000 0.000 0.190 41 E C 2.126 178.609 176.600 -0.195 0.000 0.977 41 E CA 0.592 56.835 56.400 -0.261 0.000 0.820 41 E CB 0.183 29.764 29.700 -0.198 0.000 0.770 41 E HN 0.280 nan 8.360 nan 0.000 0.462 42 R N 0.647 121.028 120.500 -0.198 0.000 2.062 42 R HA 0.001 4.341 4.340 0.000 0.000 0.229 42 R C 1.383 177.640 176.300 -0.073 0.000 1.128 42 R CA 1.047 57.075 56.100 -0.120 0.000 0.960 42 R CB -0.079 30.151 30.300 -0.117 0.000 0.855 42 R HN 0.073 nan 8.270 nan 0.000 0.432 43 N N 0.112 118.779 118.700 -0.056 0.000 2.398 43 N HA 0.026 4.766 4.740 0.000 0.000 0.188 43 N C -0.550 174.998 175.510 0.063 0.000 1.122 43 N CA 0.376 53.459 53.050 0.054 0.000 0.866 43 N CB 0.681 39.291 38.487 0.206 0.000 0.970 43 N HN -0.052 nan 8.380 nan 0.000 0.462 44 S N -0.766 114.912 115.700 -0.036 0.000 2.437 44 S HA 0.742 5.212 4.470 0.000 0.000 0.305 44 S C 0.760 175.343 174.600 -0.028 0.000 1.109 44 S CA -0.660 57.527 58.200 -0.022 0.000 1.099 44 S CB 2.054 65.192 63.200 -0.102 0.000 1.004 44 S HN 0.384 nan 8.310 nan 0.000 0.475 45 G N 2.294 111.092 108.800 -0.004 0.000 3.409 45 G HA2 0.419 4.379 3.960 0.000 0.000 0.168 45 G HA3 0.419 4.379 3.960 0.000 0.000 0.168 45 G C -0.867 174.032 174.900 -0.002 0.000 1.403 45 G CA -0.423 44.671 45.100 -0.009 0.000 1.195 45 G HN 0.584 nan 8.290 nan 0.000 0.751 46 I N 1.934 122.506 120.570 0.003 0.000 2.336 46 I HA 0.538 4.708 4.170 0.000 0.000 0.292 46 I C 0.949 177.072 176.117 0.010 0.000 0.991 46 I CA 0.596 61.898 61.300 0.004 0.000 1.227 46 I CB 1.123 39.125 38.000 0.002 0.000 1.366 46 I HN 1.048 nan 8.210 nan 0.000 0.466 47 G N 5.887 114.693 108.800 0.010 0.000 2.481 47 G HA2 -0.267 3.694 3.960 0.000 0.000 0.230 47 G HA3 -0.267 3.694 3.960 0.000 0.000 0.230 47 G C -0.507 174.404 174.900 0.019 0.000 1.210 47 G CA -0.378 44.730 45.100 0.013 0.000 0.936 47 G HN 0.688 nan 8.290 nan 0.000 0.583 48 N N 1.272 119.985 118.700 0.021 0.000 2.524 48 N HA 0.507 5.247 4.740 0.000 0.000 0.283 48 N C -0.435 175.100 175.510 0.042 0.000 1.142 48 N CA 0.038 53.105 53.050 0.028 0.000 0.984 48 N CB 0.866 39.365 38.487 0.020 0.000 1.155 48 N HN 0.405 nan 8.380 nan 0.000 0.467 49 D N 2.543 122.982 120.400 0.065 0.000 3.008 49 D HA 0.219 4.859 4.640 0.000 0.000 0.312 49 D C 1.150 177.505 176.300 0.092 0.000 1.361 49 D CA -0.045 54.022 54.000 0.112 0.000 0.858 49 D CB -0.081 40.826 40.800 0.179 0.000 1.098 49 D HN 0.795 nan 8.370 nan 0.000 0.482 50 G N 3.260 112.074 108.800 0.024 0.000 2.652 50 G HA2 -0.467 3.493 3.960 0.000 0.000 0.318 50 G HA3 -0.467 3.493 3.960 0.000 0.000 0.318 50 G C 1.255 176.102 174.900 -0.088 0.000 1.295 50 G CA 1.098 46.175 45.100 -0.039 0.000 0.999 50 G HN 0.451 nan 8.290 nan 0.000 0.548 51 K N -0.069 120.196 120.400 -0.224 0.000 2.218 51 K HA -0.010 4.310 4.320 0.000 0.000 0.205 51 K C 2.196 178.649 176.600 -0.244 0.000 1.046 51 K CA 2.329 58.442 56.287 -0.291 0.000 0.933 51 K CB -0.350 31.880 32.500 -0.451 0.000 0.728 51 K HN 0.468 nan 8.250 nan 0.000 0.454 52 F N 1.341 121.287 119.950 -0.007 0.000 2.804 52 F HA 0.087 4.614 4.527 0.000 0.000 0.303 52 F C 1.297 177.090 175.800 -0.011 0.000 1.154 52 F CA -0.207 57.784 58.000 -0.014 0.000 1.401 52 F CB 0.441 39.425 39.000 -0.027 0.000 1.106 52 F HN 0.007 nan 8.300 nan 0.000 0.568 53 S N -1.025 114.743 115.700 0.113 0.000 2.559 53 S HA 0.136 4.606 4.470 0.000 0.000 0.226 53 S C 0.718 175.342 174.600 0.041 0.000 1.000 53 S CA -0.358 57.885 58.200 0.071 0.000 0.948 53 S CB 0.208 63.438 63.200 0.050 0.000 0.870 53 S HN 0.142 nan 8.310 nan 0.000 0.497 54 K N 1.491 121.910 120.400 0.032 0.000 2.155 54 K HA 0.553 4.873 4.320 0.000 0.000 0.237 54 K C -0.153 176.465 176.600 0.029 0.000 1.040 54 K CA -0.457 55.840 56.287 0.017 0.000 0.912 54 K CB 0.798 33.296 32.500 -0.002 0.000 1.137 54 K HN 0.103 nan 8.250 nan 0.000 0.498 55 V N -2.228 117.698 119.914 0.020 0.000 3.114 55 V HA 0.374 4.494 4.120 0.000 0.000 0.308 55 V C -2.653 173.451 176.094 0.018 0.000 1.168 55 V CA -2.318 59.995 62.300 0.022 0.000 1.015 55 V CB 0.680 32.514 31.823 0.018 0.000 1.050 55 V HN 0.617 nan 8.190 nan 0.000 0.433 56 P HA 0.211 nan 4.420 nan 0.000 0.257 56 P C 0.581 177.888 177.300 0.011 0.000 1.144 56 P CA 1.312 64.421 63.100 0.016 0.000 0.761 56 P CB -0.093 31.615 31.700 0.014 0.000 0.734 57 G N 2.239 111.045 108.800 0.010 0.000 2.570 57 G HA2 0.443 4.403 3.960 0.000 0.000 0.276 57 G HA3 0.443 4.403 3.960 0.000 0.000 0.276 57 G C 0.654 175.558 174.900 0.006 0.000 1.346 57 G CA -0.203 44.901 45.100 0.007 0.000 1.034 57 G HN 0.648 nan 8.290 nan 0.000 0.512 58 G N -1.731 107.072 108.800 0.005 0.000 2.485 58 G HA2 0.468 4.428 3.960 0.000 0.000 0.260 58 G HA3 0.468 4.428 3.960 0.000 0.000 0.260 58 G C -0.742 174.159 174.900 0.003 0.000 1.459 58 G CA -0.251 44.851 45.100 0.003 0.000 1.060 58 G HN 0.495 nan 8.290 nan 0.000 0.546 59 D N -1.291 119.110 120.400 0.001 0.000 2.753 59 D HA 0.348 4.988 4.640 0.000 0.000 0.224 59 D C -0.765 175.535 176.300 -0.001 0.000 1.213 59 D CA -0.635 53.365 54.000 -0.000 0.000 0.833 59 D CB 2.546 43.345 40.800 -0.001 0.000 1.607 59 D HN 0.105 nan 8.370 nan 0.000 0.463 60 K N 1.705 122.103 120.400 -0.002 0.000 2.237 60 K HA 0.283 4.603 4.320 0.000 0.000 0.270 60 K C -1.288 175.309 176.600 -0.004 0.000 1.015 60 K CA -1.283 55.003 56.287 -0.002 0.000 0.949 60 K CB 0.641 33.139 32.500 -0.003 0.000 0.976 60 K HN 0.074 nan 8.250 nan 0.000 0.472 61 P HA -0.103 nan 4.420 nan 0.000 0.217 61 P C -0.461 176.835 177.300 -0.007 0.000 1.148 61 P CA 1.139 64.238 63.100 -0.003 0.000 0.828 61 P CB 0.308 32.008 31.700 0.000 0.000 0.783 62 T N 0.301 114.850 114.554 -0.009 0.000 2.909 62 T HA 0.371 4.721 4.350 0.000 0.000 0.299 62 T C -0.286 174.398 174.700 -0.025 0.000 1.073 62 T CA -0.802 61.288 62.100 -0.017 0.000 0.999 62 T CB 2.495 71.357 68.868 -0.011 0.000 1.098 62 T HN -0.166 nan 8.240 nan 0.000 0.477 63 K N 1.660 122.034 120.400 -0.044 0.000 2.168 63 K HA 0.562 4.882 4.320 0.000 0.000 0.239 63 K C -0.079 176.466 176.600 -0.091 0.000 0.999 63 K CA -0.854 55.400 56.287 -0.054 0.000 0.900 63 K CB 1.766 34.233 32.500 -0.056 0.000 1.111 63 K HN 0.444 nan 8.250 nan 0.000 0.452 64 K N 0.772 121.114 120.400 -0.096 0.000 2.090 64 K HA 0.218 4.538 4.320 0.000 0.000 0.250 64 K C -0.265 176.183 176.600 -0.253 0.000 1.004 64 K CA -0.365 55.830 56.287 -0.154 0.000 0.919 64 K CB 0.577 33.030 32.500 -0.078 0.000 1.045 64 K HN 0.457 nan 8.250 nan 0.000 0.471 65 T N 1.068 115.343 114.554 -0.464 0.000 2.834 65 T HA 0.011 4.361 4.350 0.000 0.000 0.298 65 T C -0.264 174.277 174.700 -0.265 0.000 0.966 65 T CA -0.210 61.562 62.100 -0.548 0.000 1.141 65 T CB 0.347 68.493 68.868 -1.203 0.000 0.905 65 T HN 0.438 nan 8.240 nan 0.000 0.535 66 D N 3.774 124.073 120.400 -0.169 0.000 2.458 66 D HA 0.408 5.048 4.640 0.000 0.000 0.258 66 D C -0.599 175.674 176.300 -0.045 0.000 1.134 66 D CA -0.463 53.496 54.000 -0.068 0.000 0.915 66 D CB -0.166 40.606 40.800 -0.048 0.000 1.028 66 D HN 0.412 nan 8.370 nan 0.000 0.508 67 L N 1.465 122.673 121.223 -0.026 0.000 2.301 67 L HA 0.606 4.947 4.340 0.000 0.000 0.264 67 L C 0.335 177.157 176.870 -0.080 0.000 1.016 67 L CA -1.121 53.674 54.840 -0.075 0.000 0.821 67 L CB 2.069 44.020 42.059 -0.179 0.000 1.346 67 L HN -0.065 nan 8.230 nan 0.000 0.429 68 K N 0.619 120.911 120.400 -0.180 0.000 2.270 68 K HA 0.504 4.824 4.320 0.000 0.000 0.255 68 K C -1.792 174.632 176.600 -0.294 0.000 0.936 68 K CA -0.646 55.574 56.287 -0.112 0.000 0.809 68 K CB 1.923 34.389 32.500 -0.057 0.000 1.131 68 K HN 0.314 nan 8.250 nan 0.000 0.427 69 Y N 2.044 122.258 120.300 -0.144 0.000 2.587 69 Y HA 0.281 4.831 4.550 0.000 0.000 0.328 69 Y C 0.169 176.064 175.900 -0.008 0.000 0.980 69 Y CA -0.745 57.249 58.100 -0.177 0.000 1.272 69 Y CB 0.914 38.988 38.460 -0.644 0.000 1.094 69 Y HN 0.177 nan 8.280 nan 0.000 0.503 70 R N 1.784 122.352 120.500 0.114 0.000 2.254 70 R HA 0.316 4.656 4.340 0.000 0.000 0.318 70 R C -0.495 175.738 176.300 -0.112 0.000 1.031 70 R CA -0.513 55.617 56.100 0.049 0.000 0.905 70 R CB 1.362 31.647 30.300 -0.025 0.000 1.050 70 R HN 0.717 nan 8.270 nan 0.000 0.456 71 C N 2.755 121.900 119.300 -0.258 0.000 2.585 71 C HA 0.270 4.730 4.460 0.000 0.000 0.406 71 C C 2.043 176.832 174.990 -0.336 0.000 1.312 71 C CA -0.275 58.347 59.018 -0.659 0.000 1.924 71 C CB -0.010 27.473 27.740 -0.428 0.000 2.578 71 C HN 0.990 nan 8.230 nan 0.000 0.580 72 G N 2.752 111.357 108.800 -0.326 0.000 2.471 72 G HA2 -0.138 3.822 3.960 0.000 0.000 0.219 72 G HA3 -0.138 3.822 3.960 0.000 0.000 0.219 72 G C 1.392 176.222 174.900 -0.117 0.000 1.125 72 G CA 1.148 46.150 45.100 -0.164 0.000 0.775 72 G HN 0.909 nan 8.290 nan 0.000 0.548 73 E N -0.593 119.532 120.200 -0.125 0.000 2.110 73 E HA -0.051 4.299 4.350 0.000 0.000 0.193 73 E C 2.332 178.891 176.600 -0.069 0.000 0.950 73 E CA 0.844 57.197 56.400 -0.078 0.000 0.840 73 E CB -0.157 29.507 29.700 -0.061 0.000 0.809 73 E HN 0.359 nan 8.360 nan 0.000 0.465 74 C N -0.303 118.952 119.300 -0.076 0.000 2.626 74 C HA 0.559 5.019 4.460 0.000 0.000 0.266 74 C C 1.786 176.736 174.990 -0.066 0.000 1.317 74 C CA 0.200 59.183 59.018 -0.058 0.000 1.716 74 C CB -0.818 26.898 27.740 -0.041 0.000 1.819 74 C HN 0.613 nan 8.230 nan 0.000 0.578 75 G N 1.168 109.921 108.800 -0.078 0.000 2.180 75 G HA2 -0.268 3.692 3.960 0.000 0.000 0.263 75 G HA3 -0.268 3.692 3.960 0.000 0.000 0.263 75 G C 0.036 174.902 174.900 -0.057 0.000 0.989 75 G CA 0.825 45.883 45.100 -0.070 0.000 0.692 75 G HN 0.752 nan 8.290 nan 0.000 0.526 76 K N -0.001 120.370 120.400 -0.048 0.000 2.095 76 K HA 0.773 5.093 4.320 0.000 0.000 0.252 76 K C 0.274 176.936 176.600 0.104 0.000 0.977 76 K CA -0.044 56.222 56.287 -0.036 0.000 0.900 76 K CB 1.704 34.079 32.500 -0.207 0.000 1.060 76 K HN 0.449 nan 8.250 nan 0.000 0.449 77 A N 1.665 124.568 122.820 0.140 0.000 2.380 77 A HA 0.527 4.847 4.320 0.000 0.000 0.315 77 A C -1.206 176.600 177.584 0.370 0.000 1.101 77 A CA -0.738 51.435 52.037 0.227 0.000 0.771 77 A CB 0.834 19.895 19.000 0.103 0.000 1.287 77 A HN 0.907 nan 8.150 nan 0.000 0.436 78 H N 0.308 119.552 119.070 0.290 0.000 2.821 78 H HA 0.714 5.270 4.556 0.000 0.000 0.373 78 H C -1.776 173.701 175.328 0.248 0.000 1.165 78 H CA -1.014 55.169 56.048 0.224 0.000 1.154 78 H CB 0.811 30.621 29.762 0.079 0.000 1.765 78 H HN 0.500 nan 8.280 nan 0.000 0.549 79 L N 1.992 123.344 121.223 0.215 0.000 2.334 79 L HA 0.603 4.943 4.340 0.000 0.000 0.275 79 L C 0.530 177.497 176.870 0.161 0.000 1.036 79 L CA -0.798 54.158 54.840 0.194 0.000 0.807 79 L CB 1.425 43.576 42.059 0.154 0.000 1.231 79 L HN 0.505 nan 8.230 nan 0.000 0.438 80 R N 0.339 120.939 120.500 0.166 0.000 2.930 80 R HA 0.432 4.772 4.340 0.000 0.000 0.257 80 R C -0.861 175.532 176.300 0.154 0.000 1.107 80 R CA -1.035 55.123 56.100 0.098 0.000 0.999 80 R CB 1.768 32.033 30.300 -0.058 0.000 1.209 80 R HN 0.552 nan 8.270 nan 0.000 0.486 81 E N -0.138 120.143 120.200 0.135 0.000 2.425 81 E HA 0.142 4.492 4.350 0.000 0.000 0.258 81 E C 0.038 176.766 176.600 0.214 0.000 1.151 81 E CA 0.005 56.491 56.400 0.143 0.000 0.958 81 E CB 0.680 30.455 29.700 0.125 0.000 0.968 81 E HN 0.605 nan 8.360 nan 0.000 0.451 82 G N 0.632 109.529 108.800 0.162 0.000 2.597 82 G HA2 0.531 4.491 3.960 0.000 0.000 0.317 82 G HA3 0.531 4.491 3.960 0.000 0.000 0.317 82 G C -1.688 173.339 174.900 0.211 0.000 1.230 82 G CA -0.812 44.354 45.100 0.111 0.000 0.996 82 G HN 0.608 nan 8.290 nan 0.000 0.490 83 W N -0.268 121.053 121.300 0.035 0.000 2.998 83 W HA 0.699 5.359 4.660 0.000 0.000 0.335 83 W C -0.198 176.326 176.519 0.008 0.000 1.110 83 W CA -1.613 55.742 57.345 0.017 0.000 1.230 83 W CB 1.065 30.532 29.460 0.011 0.000 1.405 83 W HN 0.474 nan 8.180 nan 0.000 0.493 84 R N 2.566 123.110 120.500 0.074 0.000 2.504 84 R HA 0.387 4.727 4.340 0.000 0.000 0.291 84 R C -0.313 175.987 176.300 0.000 0.000 0.974 84 R CA 0.806 56.902 56.100 -0.007 0.000 1.077 84 R CB 0.265 30.593 30.300 0.046 0.000 0.926 84 R HN 0.648 nan 8.270 nan 0.000 0.407 85 A N 1.771 124.526 122.820 -0.108 0.000 2.456 85 A HA 0.425 4.745 4.320 0.000 0.000 0.288 85 A C 0.750 178.295 177.584 -0.066 0.000 1.042 85 A CA -0.490 51.509 52.037 -0.065 0.000 0.738 85 A CB 1.688 20.584 19.000 -0.175 0.000 1.266 85 A HN 0.785 nan 8.150 nan 0.000 0.407 86 G N 0.619 109.406 108.800 -0.022 0.000 2.509 86 G HA2 0.211 4.171 3.960 0.000 0.000 0.218 86 G HA3 0.211 4.171 3.960 0.000 0.000 0.218 86 G C 0.718 175.598 174.900 -0.034 0.000 1.124 86 G CA 0.885 45.971 45.100 -0.024 0.000 0.776 86 G HN 0.796 nan 8.290 nan 0.000 0.547 87 R N -1.499 118.976 120.500 -0.042 0.000 2.604 87 R HA 0.437 4.777 4.340 0.000 0.000 0.261 87 R C -2.441 173.812 176.300 -0.078 0.000 1.080 87 R CA -0.789 55.280 56.100 -0.050 0.000 0.917 87 R CB 1.256 31.539 30.300 -0.028 0.000 1.252 87 R HN 0.063 nan 8.270 nan 0.000 0.456 88 L N 3.102 124.255 121.223 -0.118 0.000 2.427 88 L HA 0.454 4.794 4.340 0.000 0.000 0.264 88 L C -1.272 175.433 176.870 -0.275 0.000 0.989 88 L CA -0.020 54.689 54.840 -0.219 0.000 0.865 88 L CB 1.697 43.568 42.059 -0.313 0.000 1.209 88 L HN 0.588 nan 8.230 nan 0.000 0.430 89 E N 4.391 124.454 120.200 -0.229 0.000 2.151 89 E HA 0.389 4.739 4.350 0.000 0.000 0.275 89 E C -1.279 175.201 176.600 -0.199 0.000 0.936 89 E CA -0.602 55.720 56.400 -0.129 0.000 0.777 89 E CB 1.443 31.130 29.700 -0.021 0.000 1.108 89 E HN 0.335 nan 8.360 nan 0.000 0.401 90 F N 1.873 121.839 119.950 0.026 0.000 2.410 90 F HA 0.131 4.658 4.527 0.000 0.000 0.348 90 F C 0.924 176.746 175.800 0.036 0.000 1.106 90 F CA -0.522 57.500 58.000 0.037 0.000 1.163 90 F CB 0.669 39.689 39.000 0.033 0.000 1.129 90 F HN 0.181 nan 8.300 nan 0.000 0.516 91 Q N 4.025 123.939 119.800 0.190 0.000 2.314 91 Q HA 0.272 4.612 4.340 0.000 0.000 0.257 91 Q C -0.236 175.847 176.000 0.137 0.000 0.975 91 Q CA -0.333 55.546 55.803 0.127 0.000 0.933 91 Q CB 0.972 29.759 28.738 0.082 0.000 1.195 91 Q HN 0.714 nan 8.270 nan 0.000 0.426 92 E N 0.000 120.264 120.200 0.107 0.000 2.725 92 E HA 0.000 4.350 4.350 0.000 0.000 0.291 92 E CA 0.000 56.450 56.400 0.084 0.000 0.976 92 E CB 0.000 29.746 29.700 0.077 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440