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 1vqm_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 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.642 32.600 0.070 0.000 1.302 2 Q N 1.500 121.287 119.800 -0.022 0.000 2.312 2 Q HA 0.737 5.077 4.340 0.000 0.000 0.236 2 Q C -1.253 174.721 176.000 -0.043 0.000 0.965 2 Q CA -0.130 55.649 55.803 -0.040 0.000 0.894 2 Q CB 1.766 30.498 28.738 -0.011 0.000 1.225 2 Q HN 0.818 nan 8.270 nan 0.000 0.478 3 M N 2.416 121.979 119.600 -0.061 0.000 2.322 3 M HA 0.336 4.816 4.480 0.000 0.000 0.285 3 M C -2.713 173.673 176.300 0.143 0.000 1.119 3 M CA -1.762 53.532 55.300 -0.010 0.000 0.953 3 M CB 2.550 35.051 32.600 -0.165 0.000 1.701 3 M HN 0.165 nan 8.290 nan 0.000 0.479 4 P HA 0.173 nan 4.420 nan 0.000 0.276 4 P C -0.362 177.189 177.300 0.418 0.000 1.253 4 P CA -0.047 63.199 63.100 0.243 0.000 0.766 4 P CB 1.122 32.921 31.700 0.165 0.000 0.845 5 R N 4.690 125.402 120.500 0.353 0.000 2.105 5 R HA -0.095 4.245 4.340 0.000 0.000 0.239 5 R C 0.484 176.912 176.300 0.214 0.000 1.135 5 R CA 1.692 57.934 56.100 0.238 0.000 0.967 5 R CB -0.000 30.355 30.300 0.091 0.000 0.861 5 R HN 0.497 nan 8.270 nan 0.000 0.442 6 R N -1.355 119.301 120.500 0.259 0.000 2.725 6 R HA 0.458 4.798 4.340 0.000 0.000 0.277 6 R C -1.311 175.213 176.300 0.373 0.000 0.987 6 R CA -0.564 55.661 56.100 0.209 0.000 0.901 6 R CB 2.028 32.390 30.300 0.103 0.000 1.207 6 R HN 0.128 nan 8.270 nan 0.000 0.463 7 F N -1.884 118.157 119.950 0.151 0.000 2.799 7 F HA 0.399 4.926 4.527 0.000 0.000 0.316 7 F C -1.688 174.212 175.800 0.166 0.000 1.155 7 F CA -1.397 56.688 58.000 0.141 0.000 0.916 7 F CB 1.057 40.137 39.000 0.134 0.000 1.294 7 F HN 0.197 nan 8.300 nan 0.000 0.447 8 N N 1.513 120.406 118.700 0.321 0.000 2.488 8 N HA 0.541 5.281 4.740 0.000 0.000 0.274 8 N C -0.547 175.123 175.510 0.266 0.000 1.111 8 N CA 0.244 53.433 53.050 0.232 0.000 0.974 8 N CB 1.718 40.356 38.487 0.252 0.000 1.089 8 N HN 0.882 nan 8.380 nan 0.000 0.465 9 T N 0.471 115.042 114.554 0.028 0.000 2.693 9 T HA 0.169 4.519 4.350 0.000 0.000 0.304 9 T C -1.687 172.660 174.700 -0.590 0.000 1.471 9 T CA -0.596 61.381 62.100 -0.204 0.000 0.993 9 T CB 0.087 68.906 68.868 -0.082 0.000 1.554 9 T HN 0.307 nan 8.240 nan 0.000 0.496 10 Y N 1.470 121.251 120.300 -0.865 0.000 2.377 10 Y HA 0.510 5.060 4.550 -0.000 0.000 0.330 10 Y C 0.289 175.964 175.900 -0.376 0.000 1.108 10 Y CA -0.637 57.075 58.100 -0.648 0.000 1.308 10 Y CB 0.410 38.620 38.460 -0.417 0.000 1.216 10 Y HN 0.717 nan 8.280 nan 0.000 0.518 11 C N 10.568 129.453 119.300 -0.691 0.000 2.251 11 C HA 0.430 4.890 4.460 0.000 0.000 0.323 11 C C -1.269 173.154 174.990 -0.945 0.000 1.241 11 C CA -2.391 56.340 59.018 -0.480 0.000 1.601 11 C CB 0.089 27.764 27.740 -0.109 0.000 2.251 11 C HN 0.826 nan 8.230 nan 0.000 0.488 12 P HA -0.114 nan 4.420 nan 0.000 0.231 12 P C 0.756 177.713 177.300 -0.572 0.000 1.158 12 P CA 1.468 64.162 63.100 -0.677 0.000 0.763 12 P CB -0.023 31.350 31.700 -0.545 0.000 0.805 13 H N -1.239 117.702 119.070 -0.214 0.000 2.334 13 H HA 0.106 4.662 4.556 -0.000 0.000 0.315 13 H C 2.205 177.461 175.328 -0.120 0.000 1.056 13 H CA 0.565 56.544 56.048 -0.114 0.000 1.418 13 H CB -0.982 28.740 29.762 -0.067 0.000 1.464 13 H HN 0.124 nan 8.280 nan 0.000 0.587 14 C N 1.061 120.343 119.300 -0.030 0.000 2.409 14 C HA -0.087 4.373 4.460 0.000 0.000 0.284 14 C C 1.413 176.353 174.990 -0.083 0.000 1.354 14 C CA 0.785 59.773 59.018 -0.051 0.000 1.787 14 C CB -1.050 26.651 27.740 -0.065 0.000 1.900 14 C HN 0.696 nan 8.230 nan 0.000 0.520 15 N N 1.070 119.642 118.700 -0.214 0.000 2.818 15 N HA -0.157 4.583 4.740 0.000 0.000 0.250 15 N C -0.342 175.157 175.510 -0.019 0.000 1.108 15 N CA 1.507 54.459 53.050 -0.163 0.000 0.745 15 N CB -1.008 37.490 38.487 0.019 0.000 1.104 15 N HN 0.898 nan 8.380 nan 0.000 0.557 16 E N -1.548 118.566 120.200 -0.143 0.000 2.430 16 E HA 0.353 4.703 4.350 0.000 0.000 0.279 16 E C -1.212 175.461 176.600 0.121 0.000 1.003 16 E CA -0.868 55.610 56.400 0.131 0.000 0.801 16 E CB 0.565 30.328 29.700 0.105 0.000 1.313 16 E HN 0.115 nan 8.360 nan 0.000 0.459 17 H N 0.616 119.766 119.070 0.134 0.000 2.886 17 H HA 0.306 4.862 4.556 0.000 0.000 0.329 17 H C -0.546 174.835 175.328 0.089 0.000 1.044 17 H CA 0.725 56.855 56.048 0.136 0.000 1.456 17 H CB 0.804 30.656 29.762 0.149 0.000 1.464 17 H HN 0.376 nan 8.280 nan 0.000 0.573 18 Q N 0.910 120.803 119.800 0.156 0.000 2.590 18 Q HA 0.194 4.534 4.340 0.000 0.000 0.295 18 Q C -0.880 175.193 176.000 0.122 0.000 0.973 18 Q CA -0.961 54.897 55.803 0.092 0.000 0.768 18 Q CB 2.534 31.263 28.738 -0.016 0.000 1.479 18 Q HN 0.697 nan 8.270 nan 0.000 0.419 19 E N 0.666 120.888 120.200 0.037 0.000 2.360 19 E HA 0.126 4.476 4.350 0.000 0.000 0.269 19 E C -1.173 175.384 176.600 -0.072 0.000 1.022 19 E CA 0.161 56.578 56.400 0.028 0.000 0.887 19 E CB 0.527 30.234 29.700 0.012 0.000 0.990 19 E HN 0.392 nan 8.360 nan 0.000 0.426 20 H N 1.665 120.609 119.070 -0.211 0.000 2.731 20 H HA 0.302 4.858 4.556 -0.000 0.000 0.368 20 H C -0.809 174.403 175.328 -0.195 0.000 1.168 20 H CA -0.763 55.159 56.048 -0.210 0.000 1.181 20 H CB 1.555 31.146 29.762 -0.284 0.000 1.743 20 H HN 0.450 nan 8.280 nan 0.000 0.547 21 E N 1.963 122.155 120.200 -0.015 0.000 2.176 21 E HA 0.392 4.742 4.350 0.000 0.000 0.267 21 E C -1.221 175.341 176.600 -0.064 0.000 0.893 21 E CA -0.774 55.601 56.400 -0.041 0.000 0.761 21 E CB 1.380 31.039 29.700 -0.068 0.000 1.133 21 E HN 0.315 nan 8.360 nan 0.000 0.409 22 V N 4.186 124.064 119.914 -0.061 0.000 2.439 22 V HA 0.369 4.489 4.120 0.000 0.000 0.282 22 V C 0.070 175.975 176.094 -0.316 0.000 1.039 22 V CA -0.367 61.851 62.300 -0.136 0.000 0.913 22 V CB 1.307 33.217 31.823 0.146 0.000 0.983 22 V HN 0.724 nan 8.190 nan 0.000 0.460 23 E N 3.551 123.577 120.200 -0.289 0.000 2.340 23 E HA 0.457 4.807 4.350 0.000 0.000 0.273 23 E C -1.138 175.385 176.600 -0.128 0.000 0.891 23 E CA -0.963 55.259 56.400 -0.297 0.000 0.757 23 E CB 2.085 31.654 29.700 -0.217 0.000 1.231 23 E HN 0.594 nan 8.360 nan 0.000 0.439 24 K N 1.730 122.106 120.400 -0.040 0.000 2.298 24 K HA 0.204 4.524 4.320 0.000 0.000 0.280 24 K C -0.532 176.055 176.600 -0.021 0.000 1.032 24 K CA -0.499 55.809 56.287 0.035 0.000 0.958 24 K CB 1.330 33.891 32.500 0.101 0.000 0.978 24 K HN 0.281 nan 8.250 nan 0.000 0.472 25 V N 4.877 124.777 119.914 -0.023 0.000 2.450 25 V HA -0.015 4.105 4.120 0.000 0.000 0.281 25 V C 0.612 176.697 176.094 -0.014 0.000 1.019 25 V CA 0.292 62.579 62.300 -0.021 0.000 1.062 25 V CB -0.161 31.654 31.823 -0.013 0.000 0.979 25 V HN 0.631 nan 8.190 nan 0.000 0.477 26 R N 3.338 123.829 120.500 -0.016 0.000 2.349 26 R HA 0.377 4.717 4.340 0.000 0.000 0.299 26 R C 0.241 176.537 176.300 -0.007 0.000 1.027 26 R CA -0.391 55.702 56.100 -0.012 0.000 0.958 26 R CB 1.045 31.335 30.300 -0.016 0.000 1.047 26 R HN 0.689 nan 8.270 nan 0.000 0.468 27 S N 1.089 116.787 115.700 -0.004 0.000 2.537 27 S HA 0.102 4.572 4.470 0.000 0.000 0.286 27 S C 0.488 175.089 174.600 0.001 0.000 1.299 27 S CA -0.426 57.774 58.200 0.000 0.000 1.067 27 S CB 1.061 64.261 63.200 0.002 0.000 0.864 27 S HN 0.716 nan 8.310 nan 0.000 0.494 28 G N 1.989 110.791 108.800 0.004 0.000 2.448 28 G HA2 0.422 4.382 3.960 0.000 0.000 0.285 28 G HA3 0.422 4.382 3.960 0.000 0.000 0.285 28 G C -0.246 174.657 174.900 0.006 0.000 1.176 28 G CA -0.705 44.397 45.100 0.004 0.000 0.852 28 G HN 0.643 nan 8.290 nan 0.000 0.530 29 R N 0.474 120.977 120.500 0.004 0.000 2.539 29 R HA 0.184 4.524 4.340 0.000 0.000 0.275 29 R C 0.552 176.857 176.300 0.007 0.000 1.077 29 R CA -0.188 55.915 56.100 0.004 0.000 1.097 29 R CB 0.532 30.833 30.300 0.001 0.000 1.018 29 R HN 0.623 nan 8.270 nan 0.000 0.483 30 Q N 0.123 119.928 119.800 0.008 0.000 2.318 30 Q HA 0.090 4.430 4.340 0.000 0.000 0.222 30 Q C 0.814 176.819 176.000 0.007 0.000 1.003 30 Q CA 0.088 55.898 55.803 0.011 0.000 0.936 30 Q CB 1.351 30.096 28.738 0.013 0.000 1.204 30 Q HN 0.785 nan 8.270 nan 0.000 0.524 31 T N -3.939 110.620 114.554 0.009 0.000 2.990 31 T HA 0.234 4.584 4.350 0.000 0.000 0.249 31 T C 1.159 175.858 174.700 -0.000 0.000 1.039 31 T CA 0.375 62.478 62.100 0.005 0.000 1.036 31 T CB 0.221 69.095 68.868 0.010 0.000 0.994 31 T HN 0.933 nan 8.240 nan 0.000 0.489 32 G N 1.675 110.474 108.800 -0.000 0.000 2.147 32 G HA2 -0.239 3.721 3.960 0.000 0.000 0.244 32 G HA3 -0.239 3.721 3.960 0.000 0.000 0.244 32 G C 0.411 175.301 174.900 -0.017 0.000 1.005 32 G CA 0.507 45.599 45.100 -0.014 0.000 0.713 32 G HN 0.554 nan 8.290 nan 0.000 0.515 33 M N -1.233 118.367 119.600 -0.000 0.000 2.416 33 M HA 0.285 4.765 4.480 0.000 0.000 0.337 33 M C 0.778 177.096 176.300 0.030 0.000 1.074 33 M CA -0.234 55.069 55.300 0.005 0.000 0.968 33 M CB 0.655 33.261 32.600 0.009 0.000 1.472 33 M HN 0.018 nan 8.290 nan 0.000 0.539 34 K N -0.231 120.195 120.400 0.043 0.000 2.138 34 K HA 0.020 4.340 4.320 0.000 0.000 0.251 34 K C 0.333 177.006 176.600 0.123 0.000 1.015 34 K CA -0.085 56.261 56.287 0.099 0.000 0.917 34 K CB 0.416 32.983 32.500 0.112 0.000 1.021 34 K HN 0.203 nan 8.250 nan 0.000 0.485 35 W N 1.992 123.303 121.300 0.017 0.000 2.342 35 W HA -0.222 4.438 4.660 0.000 0.000 0.297 35 W C 1.384 177.923 176.519 0.034 0.000 1.213 35 W CA 1.225 58.583 57.345 0.022 0.000 1.251 35 W CB -0.120 29.356 29.460 0.027 0.000 1.136 35 W HN 0.620 nan 8.180 nan 0.000 0.526 36 I N 1.248 121.892 120.570 0.123 0.000 2.286 36 I HA -0.288 3.882 4.170 0.000 0.000 0.248 36 I C 1.979 177.966 176.117 -0.217 0.000 1.115 36 I CA 2.076 63.329 61.300 -0.078 0.000 1.392 36 I CB -0.679 37.442 38.000 0.203 0.000 1.065 36 I HN -0.035 nan 8.210 nan 0.000 0.418 37 D N 0.301 120.619 120.400 -0.138 0.000 2.117 37 D HA -0.180 4.460 4.640 0.000 0.000 0.197 37 D C 2.268 178.407 176.300 -0.269 0.000 0.987 37 D CA 1.164 55.063 54.000 -0.169 0.000 0.829 37 D CB -0.216 40.531 40.800 -0.089 0.000 0.961 37 D HN 0.429 nan 8.370 nan 0.000 0.460 38 R N 0.519 120.843 120.500 -0.294 0.000 2.115 38 R HA -0.061 4.279 4.340 0.000 0.000 0.226 38 R C 2.349 178.389 176.300 -0.434 0.000 1.100 38 R CA 0.608 56.522 56.100 -0.311 0.000 0.980 38 R CB -0.148 29.995 30.300 -0.260 0.000 0.875 38 R HN 0.245 nan 8.270 nan 0.000 0.445 39 Q N 0.917 120.329 119.800 -0.646 0.000 2.172 39 Q HA -0.143 4.197 4.340 0.000 0.000 0.200 39 Q C 2.155 177.777 176.000 -0.630 0.000 0.964 39 Q CA 1.095 56.530 55.803 -0.614 0.000 0.855 39 Q CB 0.126 28.367 28.738 -0.828 0.000 0.918 39 Q HN 0.201 nan 8.270 nan 0.000 0.444 40 R N 0.362 120.316 120.500 -0.911 0.000 2.073 40 R HA -0.166 4.174 4.340 0.000 0.000 0.234 40 R C 1.819 177.659 176.300 -0.766 0.000 1.134 40 R CA 1.868 57.069 56.100 -1.498 0.000 0.952 40 R CB 0.009 29.683 30.300 -1.044 0.000 0.850 40 R HN 0.323 nan 8.270 nan 0.000 0.433 41 E N -0.242 119.680 120.200 -0.463 0.000 2.047 41 E HA -0.171 4.179 4.350 0.000 0.000 0.191 41 E C 2.270 178.732 176.600 -0.230 0.000 0.987 41 E CA 0.898 57.128 56.400 -0.283 0.000 0.799 41 E CB -0.074 29.502 29.700 -0.207 0.000 0.752 41 E HN 0.277 nan 8.360 nan 0.000 0.449 42 R N 0.572 120.932 120.500 -0.234 0.000 2.091 42 R HA -0.104 4.236 4.340 0.000 0.000 0.238 42 R C 1.345 177.579 176.300 -0.111 0.000 1.136 42 R CA 1.328 57.337 56.100 -0.152 0.000 0.959 42 R CB -0.053 30.159 30.300 -0.147 0.000 0.856 42 R HN 0.113 nan 8.270 nan 0.000 0.437 43 N N -0.505 118.116 118.700 -0.131 0.000 2.280 43 N HA 0.040 4.780 4.740 0.000 0.000 0.192 43 N C -0.550 174.966 175.510 0.010 0.000 1.109 43 N CA 0.264 53.309 53.050 -0.009 0.000 0.855 43 N CB 0.865 39.437 38.487 0.143 0.000 0.974 43 N HN -0.072 nan 8.380 nan 0.000 0.482 44 S N -0.492 115.156 115.700 -0.087 0.000 2.480 44 S HA 0.760 5.230 4.470 0.000 0.000 0.286 44 S C 0.731 175.309 174.600 -0.037 0.000 1.180 44 S CA -0.527 57.646 58.200 -0.044 0.000 1.075 44 S CB 1.887 65.020 63.200 -0.112 0.000 0.996 44 S HN 0.405 nan 8.310 nan 0.000 0.487 45 G N 1.862 110.657 108.800 -0.008 0.000 3.046 45 G HA2 0.413 4.373 3.960 0.000 0.000 0.137 45 G HA3 0.413 4.373 3.960 0.000 0.000 0.137 45 G C -1.054 173.845 174.900 -0.002 0.000 1.207 45 G CA -0.673 44.420 45.100 -0.011 0.000 1.218 45 G HN 0.594 nan 8.290 nan 0.000 0.625 46 I N 2.261 122.831 120.570 0.001 0.000 2.441 46 I HA 0.465 4.635 4.170 0.000 0.000 0.287 46 I C 1.101 177.223 176.117 0.009 0.000 1.049 46 I CA 1.310 62.612 61.300 0.003 0.000 1.381 46 I CB 0.687 38.688 38.000 0.001 0.000 1.409 46 I HN 1.214 nan 8.210 nan 0.000 0.523 47 G N 5.458 114.264 108.800 0.009 0.000 2.568 47 G HA2 -0.279 3.681 3.960 0.000 0.000 0.222 47 G HA3 -0.279 3.681 3.960 0.000 0.000 0.222 47 G C -0.399 174.512 174.900 0.018 0.000 1.321 47 G CA -0.455 44.652 45.100 0.012 0.000 0.893 47 G HN 0.751 nan 8.290 nan 0.000 0.569 48 N N 0.840 119.552 118.700 0.020 0.000 2.508 48 N HA 0.417 5.157 4.740 0.000 0.000 0.264 48 N C 0.050 175.584 175.510 0.040 0.000 1.216 48 N CA 0.362 53.428 53.050 0.026 0.000 0.943 48 N CB 0.578 39.076 38.487 0.018 0.000 1.113 48 N HN 0.417 nan 8.380 nan 0.000 0.447 49 D N 2.563 122.999 120.400 0.060 0.000 2.643 49 D HA 0.215 4.855 4.640 0.000 0.000 0.244 49 D C 1.199 177.557 176.300 0.096 0.000 1.257 49 D CA 0.185 54.248 54.000 0.105 0.000 0.831 49 D CB -0.233 40.663 40.800 0.160 0.000 1.043 49 D HN 0.775 nan 8.370 nan 0.000 0.488 50 G N 3.125 111.942 108.800 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 1.226 176.070 174.900 -0.093 0.000 1.265 50 G CA 0.890 45.972 45.100 -0.031 0.000 0.998 50 G HN 0.421 nan 8.290 nan 0.000 0.551 51 K N -0.135 120.123 120.400 -0.237 0.000 2.218 51 K HA 0.002 4.322 4.320 0.000 0.000 0.205 51 K C 2.183 178.579 176.600 -0.340 0.000 1.046 51 K CA 2.376 58.457 56.287 -0.343 0.000 0.933 51 K CB -0.341 31.849 32.500 -0.516 0.000 0.728 51 K HN 0.447 nan 8.250 nan 0.000 0.454 52 F N 1.404 121.348 119.950 -0.010 0.000 2.816 52 F HA 0.087 4.614 4.527 -0.000 0.000 0.302 52 F C 1.550 177.342 175.800 -0.014 0.000 1.178 52 F CA -0.059 57.931 58.000 -0.017 0.000 1.421 52 F CB 0.388 39.369 39.000 -0.031 0.000 1.114 52 F HN 0.018 nan 8.300 nan 0.000 0.573 53 S N -1.127 114.626 115.700 0.088 0.000 2.512 53 S HA 0.105 4.575 4.470 0.000 0.000 0.216 53 S C 0.773 175.391 174.600 0.030 0.000 1.006 53 S CA -0.290 57.945 58.200 0.059 0.000 0.915 53 S CB 0.175 63.399 63.200 0.039 0.000 0.824 53 S HN 0.137 nan 8.310 nan 0.000 0.497 54 K N 1.904 122.310 120.400 0.010 0.000 2.219 54 K HA 0.377 4.697 4.320 0.000 0.000 0.258 54 K C -0.172 176.438 176.600 0.016 0.000 1.008 54 K CA -0.196 56.091 56.287 -0.000 0.000 0.928 54 K CB 0.914 33.399 32.500 -0.024 0.000 0.983 54 K HN 0.119 nan 8.250 nan 0.000 0.484 55 V N -1.156 118.765 119.914 0.012 0.000 3.040 55 V HA 0.419 4.539 4.120 0.000 0.000 0.312 55 V C -2.494 173.607 176.094 0.012 0.000 1.115 55 V CA -2.432 59.877 62.300 0.016 0.000 0.998 55 V CB 0.794 32.626 31.823 0.014 0.000 1.042 55 V HN 0.647 nan 8.190 nan 0.000 0.433 56 P HA 0.119 nan 4.420 nan 0.000 0.258 56 P C 0.629 177.933 177.300 0.007 0.000 1.128 56 P CA 1.469 64.576 63.100 0.011 0.000 0.760 56 P CB -0.225 31.482 31.700 0.011 0.000 0.715 57 G N 2.312 111.115 108.800 0.006 0.000 2.529 57 G HA2 0.433 4.393 3.960 0.000 0.000 0.277 57 G HA3 0.433 4.393 3.960 0.000 0.000 0.277 57 G C 0.683 175.585 174.900 0.003 0.000 1.383 57 G CA -0.158 44.943 45.100 0.003 0.000 1.050 57 G HN 0.660 nan 8.290 nan 0.000 0.526 58 G N -1.827 106.974 108.800 0.001 0.000 2.582 58 G HA2 0.493 4.453 3.960 0.000 0.000 0.232 58 G HA3 0.493 4.453 3.960 0.000 0.000 0.232 58 G C -0.880 174.020 174.900 -0.000 0.000 1.458 58 G CA -0.323 44.777 45.100 0.001 0.000 1.062 58 G HN 0.478 nan 8.290 nan 0.000 0.566 59 D N -0.890 119.509 120.400 -0.002 0.000 2.857 59 D HA 0.359 5.000 4.640 0.000 0.000 0.227 59 D C -0.780 175.517 176.300 -0.004 0.000 1.192 59 D CA -0.594 53.404 54.000 -0.003 0.000 0.857 59 D CB 2.654 43.451 40.800 -0.005 0.000 1.645 59 D HN 0.087 nan 8.370 nan 0.000 0.482 60 K N 1.951 122.348 120.400 -0.006 0.000 2.185 60 K HA 0.280 4.600 4.320 0.000 0.000 0.271 60 K C -1.281 175.315 176.600 -0.007 0.000 1.013 60 K CA -1.324 54.959 56.287 -0.005 0.000 0.943 60 K CB 0.686 33.183 32.500 -0.006 0.000 0.998 60 K HN 0.076 nan 8.250 nan 0.000 0.468 61 P HA -0.099 nan 4.420 nan 0.000 0.216 61 P C -0.473 176.820 177.300 -0.011 0.000 1.150 61 P CA 1.141 64.237 63.100 -0.006 0.000 0.837 61 P CB 0.289 31.988 31.700 -0.003 0.000 0.786 62 T N 0.585 115.131 114.554 -0.013 0.000 2.893 62 T HA 0.379 4.729 4.350 0.000 0.000 0.293 62 T C -0.241 174.440 174.700 -0.032 0.000 1.027 62 T CA -0.810 61.277 62.100 -0.023 0.000 0.988 62 T CB 2.426 71.283 68.868 -0.017 0.000 1.043 62 T HN -0.139 nan 8.240 nan 0.000 0.461 63 K N 1.752 122.121 120.400 -0.052 0.000 2.185 63 K HA 0.550 4.870 4.320 0.000 0.000 0.240 63 K C -0.232 176.304 176.600 -0.106 0.000 0.983 63 K CA -0.883 55.366 56.287 -0.064 0.000 0.873 63 K CB 1.838 34.300 32.500 -0.064 0.000 1.118 63 K HN 0.441 nan 8.250 nan 0.000 0.441 64 K N 0.981 121.314 120.400 -0.112 0.000 2.098 64 K HA 0.189 4.509 4.320 0.000 0.000 0.261 64 K C -0.288 176.148 176.600 -0.272 0.000 0.987 64 K CA -0.404 55.773 56.287 -0.182 0.000 0.916 64 K CB 0.698 33.139 32.500 -0.099 0.000 1.039 64 K HN 0.561 nan 8.250 nan 0.000 0.455 65 T N 0.150 114.395 114.554 -0.515 0.000 2.905 65 T HA -0.043 4.307 4.350 0.000 0.000 0.299 65 T C -0.093 174.443 174.700 -0.272 0.000 1.024 65 T CA -0.283 61.486 62.100 -0.553 0.000 1.151 65 T CB 0.263 68.454 68.868 -1.130 0.000 0.987 65 T HN 0.478 nan 8.240 nan 0.000 0.535 66 D N 3.030 123.327 120.400 -0.171 0.000 2.432 66 D HA 0.416 5.056 4.640 0.000 0.000 0.265 66 D C -0.594 175.672 176.300 -0.056 0.000 1.160 66 D CA -0.501 53.453 54.000 -0.076 0.000 0.911 66 D CB -0.125 40.641 40.800 -0.056 0.000 1.052 66 D HN 0.510 nan 8.370 nan 0.000 0.508 67 L N 1.433 122.627 121.223 -0.048 0.000 2.323 67 L HA 0.606 4.946 4.340 0.000 0.000 0.265 67 L C 0.300 177.071 176.870 -0.165 0.000 1.012 67 L CA -1.116 53.651 54.840 -0.122 0.000 0.820 67 L CB 2.132 44.056 42.059 -0.224 0.000 1.334 67 L HN -0.074 nan 8.230 nan 0.000 0.427 68 K N 0.818 121.054 120.400 -0.274 0.000 2.270 68 K HA 0.522 4.842 4.320 0.000 0.000 0.255 68 K C -1.808 174.545 176.600 -0.411 0.000 0.936 68 K CA -0.647 55.518 56.287 -0.203 0.000 0.809 68 K CB 1.933 34.370 32.500 -0.105 0.000 1.131 68 K HN 0.315 nan 8.250 nan 0.000 0.427 69 Y N 1.840 122.046 120.300 -0.156 0.000 2.388 69 Y HA 0.319 4.869 4.550 0.000 0.000 0.328 69 Y C 0.079 175.986 175.900 0.011 0.000 0.963 69 Y CA -0.773 57.229 58.100 -0.164 0.000 1.240 69 Y CB 1.193 39.327 38.460 -0.545 0.000 1.118 69 Y HN 0.199 nan 8.280 nan 0.000 0.484 70 R N 2.116 122.696 120.500 0.133 0.000 2.229 70 R HA 0.326 4.666 4.340 0.000 0.000 0.332 70 R C -0.639 175.591 176.300 -0.118 0.000 0.989 70 R CA -0.611 55.522 56.100 0.055 0.000 0.842 70 R CB 1.165 31.448 30.300 -0.028 0.000 1.119 70 R HN 0.764 nan 8.270 nan 0.000 0.456 71 C N 3.133 122.277 119.300 -0.262 0.000 2.648 71 C HA 0.133 4.593 4.460 0.000 0.000 0.415 71 C C 1.951 176.744 174.990 -0.329 0.000 1.366 71 C CA -0.145 58.485 59.018 -0.647 0.000 1.756 71 C CB -0.446 27.076 27.740 -0.364 0.000 2.549 71 C HN 1.011 nan 8.230 nan 0.000 0.597 72 G N 3.094 111.702 108.800 -0.319 0.000 2.679 72 G HA2 -0.054 3.906 3.960 0.000 0.000 0.212 72 G HA3 -0.054 3.906 3.960 0.000 0.000 0.212 72 G C 1.299 176.129 174.900 -0.115 0.000 1.137 72 G CA 0.798 45.801 45.100 -0.162 0.000 0.787 72 G HN 0.916 nan 8.290 nan 0.000 0.534 73 E N -1.029 119.096 120.200 -0.125 0.000 2.421 73 E HA 0.002 4.352 4.350 0.000 0.000 0.209 73 E C 2.004 178.563 176.600 -0.068 0.000 0.871 73 E CA 0.555 56.908 56.400 -0.079 0.000 1.064 73 E CB 0.238 29.901 29.700 -0.061 0.000 1.075 73 E HN 0.386 nan 8.360 nan 0.000 0.513 74 C N -1.499 117.753 119.300 -0.080 0.000 3.070 74 C HA 0.610 5.070 4.460 0.000 0.000 0.280 74 C C 1.726 176.675 174.990 -0.068 0.000 1.264 74 C CA 0.380 59.361 59.018 -0.061 0.000 1.690 74 C CB -0.283 27.429 27.740 -0.046 0.000 2.049 74 C HN 0.498 nan 8.230 nan 0.000 0.636 75 G N 1.430 110.183 108.800 -0.078 0.000 2.196 75 G HA2 -0.258 3.702 3.960 0.000 0.000 0.268 75 G HA3 -0.258 3.702 3.960 0.000 0.000 0.268 75 G C 0.010 174.873 174.900 -0.062 0.000 0.975 75 G CA 0.765 45.823 45.100 -0.070 0.000 0.648 75 G HN 0.738 nan 8.290 nan 0.000 0.538 76 K N 0.376 120.740 120.400 -0.061 0.000 2.098 76 K HA 0.730 5.050 4.320 0.000 0.000 0.261 76 K C 0.374 177.020 176.600 0.077 0.000 0.987 76 K CA 0.054 56.304 56.287 -0.061 0.000 0.916 76 K CB 1.621 33.970 32.500 -0.252 0.000 1.039 76 K HN 0.446 nan 8.250 nan 0.000 0.455 77 A N 1.958 124.844 122.820 0.110 0.000 2.330 77 A HA 0.536 4.856 4.320 0.000 0.000 0.329 77 A C -0.994 176.801 177.584 0.352 0.000 1.135 77 A CA -0.680 51.479 52.037 0.202 0.000 0.817 77 A CB 0.765 19.817 19.000 0.087 0.000 1.269 77 A HN 0.934 nan 8.150 nan 0.000 0.469 78 H N -0.361 118.875 119.070 0.277 0.000 2.946 78 H HA 0.764 5.320 4.556 0.000 0.000 0.365 78 H C -1.827 173.661 175.328 0.266 0.000 1.197 78 H CA -0.996 55.194 56.048 0.236 0.000 1.131 78 H CB 0.820 30.654 29.762 0.121 0.000 1.849 78 H HN 0.510 nan 8.280 nan 0.000 0.555 79 L N 0.991 122.352 121.223 0.230 0.000 2.313 79 L HA 0.668 5.008 4.340 0.000 0.000 0.268 79 L C 0.242 177.238 176.870 0.210 0.000 1.010 79 L CA -0.944 54.023 54.840 0.211 0.000 0.814 79 L CB 1.785 43.942 42.059 0.163 0.000 1.304 79 L HN 0.520 nan 8.230 nan 0.000 0.441 80 R N -0.139 120.501 120.500 0.233 0.000 2.836 80 R HA 0.378 4.718 4.340 0.000 0.000 0.269 80 R C -1.123 175.294 176.300 0.195 0.000 1.010 80 R CA -1.026 55.174 56.100 0.166 0.000 0.930 80 R CB 2.106 32.434 30.300 0.047 0.000 1.218 80 R HN 0.539 nan 8.270 nan 0.000 0.473 81 E N 0.158 120.456 120.200 0.163 0.000 2.436 81 E HA 0.097 4.447 4.350 0.000 0.000 0.262 81 E C 0.089 176.838 176.600 0.247 0.000 1.063 81 E CA 0.204 56.703 56.400 0.164 0.000 0.944 81 E CB 0.717 30.501 29.700 0.140 0.000 0.950 81 E HN 0.617 nan 8.360 nan 0.000 0.444 82 G N 1.288 110.199 108.800 0.185 0.000 2.552 82 G HA2 0.528 4.488 3.960 0.000 0.000 0.324 82 G HA3 0.528 4.488 3.960 0.000 0.000 0.324 82 G C -1.593 173.452 174.900 0.241 0.000 1.217 82 G CA -0.799 44.382 45.100 0.136 0.000 0.989 82 G HN 0.626 nan 8.290 nan 0.000 0.490 83 W N -0.531 120.790 121.300 0.036 0.000 3.022 83 W HA 0.707 5.367 4.660 -0.000 0.000 0.335 83 W C -0.197 176.328 176.519 0.010 0.000 1.133 83 W CA -1.591 55.765 57.345 0.019 0.000 1.219 83 W CB 1.097 30.565 29.460 0.014 0.000 1.409 83 W HN 0.468 nan 8.180 nan 0.000 0.507 84 R N 2.371 122.901 120.500 0.051 0.000 2.537 84 R HA 0.389 4.729 4.340 0.000 0.000 0.281 84 R C -0.332 175.947 176.300 -0.034 0.000 0.988 84 R CA 0.829 56.913 56.100 -0.027 0.000 1.077 84 R CB 0.307 30.627 30.300 0.034 0.000 0.932 84 R HN 0.650 nan 8.270 nan 0.000 0.409 85 A N 1.858 124.601 122.820 -0.129 0.000 2.456 85 A HA 0.418 4.738 4.320 0.000 0.000 0.288 85 A C 0.785 178.320 177.584 -0.081 0.000 1.042 85 A CA -0.402 51.582 52.037 -0.089 0.000 0.738 85 A CB 1.625 20.501 19.000 -0.206 0.000 1.266 85 A HN 0.779 nan 8.150 nan 0.000 0.407 86 G N 0.957 109.736 108.800 -0.035 0.000 2.442 86 G HA2 0.051 4.011 3.960 0.000 0.000 0.219 86 G HA3 0.051 4.011 3.960 0.000 0.000 0.219 86 G C 0.817 175.687 174.900 -0.049 0.000 1.141 86 G CA 1.043 46.122 45.100 -0.035 0.000 0.763 86 G HN 0.753 nan 8.290 nan 0.000 0.554 87 R N -1.621 118.846 120.500 -0.055 0.000 2.707 87 R HA 0.575 4.915 4.340 0.000 0.000 0.272 87 R C -2.238 174.001 176.300 -0.102 0.000 1.011 87 R CA -0.831 55.227 56.100 -0.069 0.000 0.893 87 R CB 1.846 32.118 30.300 -0.046 0.000 1.233 87 R HN 0.104 nan 8.270 nan 0.000 0.464 88 L N 2.247 123.382 121.223 -0.147 0.000 2.457 88 L HA 0.420 4.760 4.340 0.000 0.000 0.266 88 L C -1.374 175.297 176.870 -0.332 0.000 0.979 88 L CA -0.015 54.674 54.840 -0.251 0.000 0.857 88 L CB 1.729 43.589 42.059 -0.332 0.000 1.213 88 L HN 0.585 nan 8.230 nan 0.000 0.418 89 E N 4.177 124.208 120.200 -0.282 0.000 2.171 89 E HA 0.436 4.786 4.350 0.000 0.000 0.271 89 E C -1.261 175.181 176.600 -0.265 0.000 0.916 89 E CA -0.581 55.699 56.400 -0.201 0.000 0.774 89 E CB 1.582 31.247 29.700 -0.059 0.000 1.128 89 E HN 0.349 nan 8.360 nan 0.000 0.403 90 F N 1.458 121.425 119.950 0.028 0.000 2.384 90 F HA 0.170 4.697 4.527 -0.000 0.000 0.338 90 F C 0.863 176.686 175.800 0.039 0.000 1.103 90 F CA -0.517 57.507 58.000 0.041 0.000 1.157 90 F CB 0.807 39.830 39.000 0.038 0.000 1.167 90 F HN 0.206 nan 8.300 nan 0.000 0.529 91 Q N 3.352 123.286 119.800 0.224 0.000 2.377 91 Q HA 0.339 4.679 4.340 0.000 0.000 0.249 91 Q C -0.617 175.469 176.000 0.144 0.000 1.005 91 Q CA -0.346 55.542 55.803 0.142 0.000 0.912 91 Q CB 0.865 29.663 28.738 0.099 0.000 1.223 91 Q HN 0.704 nan 8.270 nan 0.000 0.459 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 56.450 56.400 0.084 0.000 0.976 92 E CB 0.000 29.745 29.700 0.075 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440