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 1vq5_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 -0.019 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.649 32.600 0.081 0.000 1.302 2 Q N 1.433 121.223 119.800 -0.017 0.000 2.257 2 Q HA 0.821 5.161 4.340 0.000 0.000 0.262 2 Q C -1.460 174.515 176.000 -0.042 0.000 0.997 2 Q CA -0.530 55.249 55.803 -0.040 0.000 0.873 2 Q CB 2.781 31.512 28.738 -0.012 0.000 1.312 2 Q HN 0.846 nan 8.270 nan 0.000 0.450 3 M N 2.516 122.075 119.600 -0.068 0.000 2.365 3 M HA 0.365 4.845 4.480 0.000 0.000 0.288 3 M C -2.746 173.631 176.300 0.129 0.000 1.152 3 M CA -1.691 53.602 55.300 -0.012 0.000 0.948 3 M CB 2.853 35.413 32.600 -0.066 0.000 1.729 3 M HN 0.199 nan 8.290 nan 0.000 0.487 4 P HA 0.093 nan 4.420 nan 0.000 0.268 4 P C -0.606 176.980 177.300 0.478 0.000 1.204 4 P CA 0.084 63.360 63.100 0.294 0.000 0.768 4 P CB 1.014 32.869 31.700 0.258 0.000 0.842 5 R N 3.926 124.660 120.500 0.391 0.000 2.115 5 R HA -0.032 4.308 4.340 0.000 0.000 0.230 5 R C 0.593 177.028 176.300 0.224 0.000 1.111 5 R CA 1.510 57.784 56.100 0.291 0.000 0.976 5 R CB 0.085 30.456 30.300 0.117 0.000 0.870 5 R HN 0.489 nan 8.270 nan 0.000 0.445 6 R N -1.077 119.573 120.500 0.249 0.000 2.744 6 R HA 0.452 4.792 4.340 0.000 0.000 0.279 6 R C -1.358 175.132 176.300 0.317 0.000 0.977 6 R CA -0.669 55.531 56.100 0.166 0.000 0.906 6 R CB 2.032 32.386 30.300 0.089 0.000 1.197 6 R HN 0.102 nan 8.270 nan 0.000 0.463 7 F N -1.870 118.181 119.950 0.169 0.000 2.769 7 F HA 0.380 4.907 4.527 0.000 0.000 0.313 7 F C -1.682 174.226 175.800 0.181 0.000 1.146 7 F CA -1.363 56.730 58.000 0.155 0.000 0.934 7 F CB 0.941 40.029 39.000 0.147 0.000 1.283 7 F HN 0.213 nan 8.300 nan 0.000 0.443 8 N N 1.441 120.373 118.700 0.386 0.000 2.520 8 N HA 0.557 5.297 4.740 0.000 0.000 0.273 8 N C -0.519 175.217 175.510 0.376 0.000 1.155 8 N CA 0.353 53.588 53.050 0.309 0.000 0.967 8 N CB 1.687 40.347 38.487 0.287 0.000 1.092 8 N HN 0.900 nan 8.380 nan 0.000 0.457 9 T N 0.406 115.057 114.554 0.161 0.000 2.717 9 T HA 0.098 4.448 4.350 0.000 0.000 0.315 9 T C -1.547 172.827 174.700 -0.543 0.000 1.746 9 T CA -0.668 61.350 62.100 -0.138 0.000 1.001 9 T CB -0.078 68.811 68.868 0.037 0.000 1.673 9 T HN 0.311 nan 8.240 nan 0.000 0.498 10 Y N 1.692 121.413 120.300 -0.965 0.000 2.610 10 Y HA 0.422 4.972 4.550 -0.000 0.000 0.332 10 Y C 0.538 176.203 175.900 -0.391 0.000 1.201 10 Y CA -0.001 57.700 58.100 -0.665 0.000 1.465 10 Y CB 0.308 38.510 38.460 -0.430 0.000 1.283 10 Y HN 0.738 nan 8.280 nan 0.000 0.563 11 C N 10.366 129.260 119.300 -0.676 0.000 2.271 11 C HA 0.434 4.894 4.460 0.000 0.000 0.323 11 C C -1.207 173.268 174.990 -0.858 0.000 1.245 11 C CA -2.330 56.421 59.018 -0.445 0.000 1.548 11 C CB 0.250 27.909 27.740 -0.135 0.000 2.214 11 C HN 0.826 nan 8.230 nan 0.000 0.477 12 P HA -0.151 nan 4.420 nan 0.000 0.223 12 P C 0.900 177.903 177.300 -0.496 0.000 1.144 12 P CA 1.611 64.362 63.100 -0.581 0.000 0.783 12 P CB -0.002 31.396 31.700 -0.504 0.000 0.771 13 H N -1.146 117.808 119.070 -0.193 0.000 2.344 13 H HA 0.072 4.628 4.556 0.000 0.000 0.307 13 H C 2.293 177.547 175.328 -0.123 0.000 1.057 13 H CA 0.692 56.675 56.048 -0.109 0.000 1.373 13 H CB -1.062 28.660 29.762 -0.067 0.000 1.421 13 H HN 0.171 nan 8.280 nan 0.000 0.532 14 C N 0.817 120.082 119.300 -0.058 0.000 2.432 14 C HA -0.055 4.405 4.460 0.000 0.000 0.280 14 C C 1.398 176.314 174.990 -0.123 0.000 1.353 14 C CA 0.604 59.573 59.018 -0.082 0.000 1.766 14 C CB -0.992 26.689 27.740 -0.099 0.000 1.924 14 C HN 0.702 nan 8.230 nan 0.000 0.509 15 N N 1.279 119.815 118.700 -0.272 0.000 2.815 15 N HA -0.161 4.579 4.740 0.000 0.000 0.249 15 N C -0.536 174.903 175.510 -0.119 0.000 1.114 15 N CA 1.461 54.377 53.050 -0.224 0.000 0.717 15 N CB -1.113 37.369 38.487 -0.010 0.000 1.074 15 N HN 0.894 nan 8.380 nan 0.000 0.555 16 E N -1.253 118.795 120.200 -0.254 0.000 2.378 16 E HA 0.250 4.600 4.350 0.000 0.000 0.283 16 E C -1.244 175.376 176.600 0.034 0.000 0.979 16 E CA -0.837 55.577 56.400 0.023 0.000 0.795 16 E CB 0.483 30.207 29.700 0.041 0.000 1.221 16 E HN 0.147 nan 8.360 nan 0.000 0.428 17 H N 1.149 120.267 119.070 0.080 0.000 3.001 17 H HA 0.214 4.770 4.556 0.000 0.000 0.334 17 H C -0.347 175.027 175.328 0.078 0.000 1.034 17 H CA 1.050 57.166 56.048 0.114 0.000 1.420 17 H CB 0.715 30.563 29.762 0.143 0.000 1.405 17 H HN 0.404 nan 8.280 nan 0.000 0.593 18 Q N 0.927 120.831 119.800 0.173 0.000 2.685 18 Q HA 0.161 4.501 4.340 0.000 0.000 0.301 18 Q C -0.921 175.146 176.000 0.112 0.000 0.924 18 Q CA -0.968 54.886 55.803 0.085 0.000 0.755 18 Q CB 2.267 30.977 28.738 -0.046 0.000 1.470 18 Q HN 0.678 nan 8.270 nan 0.000 0.434 19 E N 1.064 121.278 120.200 0.022 0.000 2.257 19 E HA 0.125 4.475 4.350 0.000 0.000 0.278 19 E C -1.155 175.393 176.600 -0.087 0.000 1.049 19 E CA 0.090 56.503 56.400 0.022 0.000 0.876 19 E CB 0.432 30.140 29.700 0.013 0.000 1.035 19 E HN 0.359 nan 8.360 nan 0.000 0.419 20 H N 2.266 121.216 119.070 -0.200 0.000 2.567 20 H HA 0.303 4.859 4.556 0.000 0.000 0.345 20 H C -0.525 174.672 175.328 -0.218 0.000 1.169 20 H CA -0.689 55.241 56.048 -0.196 0.000 1.227 20 H CB 1.326 30.957 29.762 -0.219 0.000 1.607 20 H HN 0.476 nan 8.280 nan 0.000 0.534 21 E N 1.580 121.776 120.200 -0.008 0.000 2.187 21 E HA 0.410 4.760 4.350 0.000 0.000 0.268 21 E C -1.273 175.302 176.600 -0.041 0.000 0.896 21 E CA -0.776 55.601 56.400 -0.038 0.000 0.766 21 E CB 1.483 31.150 29.700 -0.055 0.000 1.142 21 E HN 0.289 nan 8.360 nan 0.000 0.408 22 V N 3.999 123.893 119.914 -0.033 0.000 2.472 22 V HA 0.415 4.535 4.120 0.000 0.000 0.290 22 V C -0.051 175.889 176.094 -0.257 0.000 1.037 22 V CA -0.391 61.866 62.300 -0.070 0.000 0.908 22 V CB 1.478 33.452 31.823 0.251 0.000 0.985 22 V HN 0.721 nan 8.190 nan 0.000 0.454 23 E N 3.276 123.326 120.200 -0.249 0.000 2.366 23 E HA 0.434 4.784 4.350 0.000 0.000 0.278 23 E C -1.271 175.252 176.600 -0.127 0.000 0.923 23 E CA -0.912 55.319 56.400 -0.282 0.000 0.761 23 E CB 2.207 31.775 29.700 -0.221 0.000 1.231 23 E HN 0.597 nan 8.360 nan 0.000 0.443 24 K N 1.431 121.797 120.400 -0.056 0.000 2.270 24 K HA 0.235 4.555 4.320 0.000 0.000 0.276 24 K C -0.470 176.105 176.600 -0.042 0.000 1.023 24 K CA -0.501 55.787 56.287 0.002 0.000 0.955 24 K CB 1.349 33.887 32.500 0.063 0.000 0.975 24 K HN 0.235 nan 8.250 nan 0.000 0.471 25 V N 4.731 124.619 119.914 -0.043 0.000 2.421 25 V HA 0.018 4.138 4.120 0.000 0.000 0.271 25 V C 0.589 176.667 176.094 -0.026 0.000 1.031 25 V CA 0.065 62.343 62.300 -0.038 0.000 1.032 25 V CB -0.232 31.572 31.823 -0.032 0.000 1.009 25 V HN 0.612 nan 8.190 nan 0.000 0.477 26 R N 3.431 123.916 120.500 -0.026 0.000 2.389 26 R HA 0.296 4.636 4.340 0.000 0.000 0.295 26 R C 0.388 176.680 176.300 -0.014 0.000 1.075 26 R CA -0.253 55.835 56.100 -0.020 0.000 1.005 26 R CB 0.669 30.955 30.300 -0.022 0.000 0.987 26 R HN 0.692 nan 8.270 nan 0.000 0.452 27 S N 1.162 116.856 115.700 -0.010 0.000 2.549 27 S HA 0.123 4.593 4.470 0.000 0.000 0.286 27 S C 0.575 175.172 174.600 -0.004 0.000 1.314 27 S CA -0.489 57.708 58.200 -0.006 0.000 1.062 27 S CB 1.203 64.401 63.200 -0.004 0.000 0.865 27 S HN 0.720 nan 8.310 nan 0.000 0.498 28 G N 1.697 110.496 108.800 -0.001 0.000 2.476 28 G HA2 0.435 4.395 3.960 0.000 0.000 0.286 28 G HA3 0.435 4.395 3.960 0.000 0.000 0.286 28 G C -0.365 174.536 174.900 0.002 0.000 1.177 28 G CA -0.782 44.319 45.100 0.000 0.000 0.870 28 G HN 0.610 nan 8.290 nan 0.000 0.528 29 R N 0.278 120.779 120.500 0.001 0.000 2.441 29 R HA 0.171 4.511 4.340 0.000 0.000 0.284 29 R C 0.408 176.711 176.300 0.005 0.000 1.070 29 R CA -0.173 55.928 56.100 0.002 0.000 1.047 29 R CB 0.714 31.014 30.300 -0.001 0.000 1.016 29 R HN 0.602 nan 8.270 nan 0.000 0.477 30 Q N 0.098 119.901 119.800 0.006 0.000 2.368 30 Q HA 0.063 4.403 4.340 0.000 0.000 0.237 30 Q C 0.944 176.947 176.000 0.005 0.000 0.987 30 Q CA 0.080 55.888 55.803 0.008 0.000 0.896 30 Q CB 1.263 30.007 28.738 0.009 0.000 1.241 30 Q HN 0.727 nan 8.270 nan 0.000 0.485 31 T N -3.268 111.291 114.554 0.007 0.000 3.015 31 T HA 0.203 4.553 4.350 0.000 0.000 0.250 31 T C 1.205 175.903 174.700 -0.003 0.000 1.057 31 T CA 0.342 62.444 62.100 0.003 0.000 1.066 31 T CB 0.149 69.022 68.868 0.008 0.000 0.959 31 T HN 0.936 nan 8.240 nan 0.000 0.488 32 G N 1.602 110.399 108.800 -0.004 0.000 2.160 32 G HA2 -0.256 3.704 3.960 0.000 0.000 0.251 32 G HA3 -0.256 3.704 3.960 0.000 0.000 0.251 32 G C 0.482 175.370 174.900 -0.020 0.000 1.008 32 G CA 0.564 45.654 45.100 -0.018 0.000 0.724 32 G HN 0.555 nan 8.290 nan 0.000 0.514 33 M N -1.348 118.250 119.600 -0.002 0.000 2.347 33 M HA 0.261 4.741 4.480 0.000 0.000 0.324 33 M C 0.791 177.109 176.300 0.030 0.000 1.028 33 M CA -0.217 55.086 55.300 0.005 0.000 0.988 33 M CB 0.574 33.180 32.600 0.010 0.000 1.528 33 M HN -0.007 nan 8.290 nan 0.000 0.550 34 K N -0.009 120.416 120.400 0.042 0.000 2.180 34 K HA -0.030 4.290 4.320 0.000 0.000 0.251 34 K C 0.339 177.013 176.600 0.124 0.000 1.014 34 K CA -0.067 56.278 56.287 0.097 0.000 0.913 34 K CB 0.253 32.816 32.500 0.105 0.000 1.008 34 K HN 0.198 nan 8.250 nan 0.000 0.490 35 W N 2.028 123.337 121.300 0.016 0.000 2.325 35 W HA -0.231 4.429 4.660 0.000 0.000 0.299 35 W C 1.397 177.935 176.519 0.032 0.000 1.215 35 W CA 1.260 58.617 57.345 0.020 0.000 1.244 35 W CB -0.181 29.295 29.460 0.027 0.000 1.140 35 W HN 0.608 nan 8.180 nan 0.000 0.523 36 I N 1.309 121.885 120.570 0.009 0.000 2.286 36 I HA -0.286 3.884 4.170 0.000 0.000 0.248 36 I C 1.975 177.923 176.117 -0.282 0.000 1.115 36 I CA 2.076 63.238 61.300 -0.231 0.000 1.392 36 I CB -0.697 37.368 38.000 0.109 0.000 1.065 36 I HN -0.032 nan 8.210 nan 0.000 0.418 37 D N 0.241 120.541 120.400 -0.167 0.000 2.144 37 D HA -0.176 4.464 4.640 0.000 0.000 0.199 37 D C 2.256 178.393 176.300 -0.271 0.000 0.984 37 D CA 1.091 54.981 54.000 -0.183 0.000 0.834 37 D CB -0.181 40.562 40.800 -0.095 0.000 0.955 37 D HN 0.442 nan 8.370 nan 0.000 0.465 38 R N 0.479 120.805 120.500 -0.289 0.000 2.115 38 R HA -0.043 4.297 4.340 0.000 0.000 0.226 38 R C 2.349 178.413 176.300 -0.395 0.000 1.100 38 R CA 0.543 56.473 56.100 -0.284 0.000 0.980 38 R CB -0.148 30.028 30.300 -0.207 0.000 0.875 38 R HN 0.225 nan 8.270 nan 0.000 0.445 39 Q N 0.975 120.410 119.800 -0.607 0.000 2.119 39 Q HA -0.165 4.175 4.340 0.000 0.000 0.201 39 Q C 2.162 177.787 176.000 -0.626 0.000 0.972 39 Q CA 1.222 56.688 55.803 -0.561 0.000 0.847 39 Q CB 0.102 28.388 28.738 -0.753 0.000 0.903 39 Q HN 0.182 nan 8.270 nan 0.000 0.433 40 R N 0.372 120.307 120.500 -0.941 0.000 2.083 40 R HA -0.188 4.152 4.340 0.000 0.000 0.237 40 R C 1.843 177.693 176.300 -0.750 0.000 1.137 40 R CA 2.037 57.245 56.100 -1.486 0.000 0.951 40 R CB -0.001 29.673 30.300 -1.043 0.000 0.851 40 R HN 0.324 nan 8.270 nan 0.000 0.434 41 E N -0.443 119.484 120.200 -0.455 0.000 2.047 41 E HA -0.159 4.191 4.350 0.000 0.000 0.191 41 E C 2.260 178.731 176.600 -0.214 0.000 0.987 41 E CA 0.814 57.049 56.400 -0.275 0.000 0.799 41 E CB -0.068 29.512 29.700 -0.200 0.000 0.752 41 E HN 0.260 nan 8.360 nan 0.000 0.449 42 R N 0.688 121.060 120.500 -0.213 0.000 2.070 42 R HA -0.105 4.235 4.340 0.000 0.000 0.233 42 R C 1.587 177.830 176.300 -0.096 0.000 1.137 42 R CA 1.489 57.510 56.100 -0.132 0.000 0.945 42 R CB -0.088 30.142 30.300 -0.118 0.000 0.845 42 R HN 0.105 nan 8.270 nan 0.000 0.430 43 N N -0.103 118.532 118.700 -0.108 0.000 2.467 43 N HA -0.004 4.736 4.740 0.000 0.000 0.184 43 N C -0.316 175.204 175.510 0.017 0.000 1.106 43 N CA 0.391 53.441 53.050 -0.001 0.000 0.892 43 N CB 0.422 38.988 38.487 0.131 0.000 0.969 43 N HN -0.041 nan 8.380 nan 0.000 0.454 44 S N -0.201 115.459 115.700 -0.066 0.000 2.489 44 S HA 0.652 5.122 4.470 0.000 0.000 0.277 44 S C 0.752 175.339 174.600 -0.023 0.000 1.230 44 S CA -0.533 57.652 58.200 -0.026 0.000 1.053 44 S CB 1.495 64.643 63.200 -0.087 0.000 0.955 44 S HN 0.401 nan 8.310 nan 0.000 0.488 45 G N 1.918 110.720 108.800 0.003 0.000 3.039 45 G HA2 0.535 4.495 3.960 0.000 0.000 0.202 45 G HA3 0.535 4.495 3.960 0.000 0.000 0.202 45 G C -0.816 174.086 174.900 0.003 0.000 1.151 45 G CA -0.848 44.251 45.100 -0.002 0.000 0.836 45 G HN 0.611 nan 8.290 nan 0.000 0.598 46 I N 2.027 122.599 120.570 0.004 0.000 2.556 46 I HA 0.413 4.583 4.170 0.000 0.000 0.284 46 I C 1.193 177.316 176.117 0.009 0.000 1.114 46 I CA 1.367 62.669 61.300 0.005 0.000 1.418 46 I CB 0.285 38.287 38.000 0.003 0.000 1.394 46 I HN 1.160 nan 8.210 nan 0.000 0.552 47 G N 5.240 114.045 108.800 0.009 0.000 2.615 47 G HA2 -0.287 3.673 3.960 0.000 0.000 0.218 47 G HA3 -0.287 3.673 3.960 0.000 0.000 0.218 47 G C -0.329 174.581 174.900 0.017 0.000 1.339 47 G CA -0.406 44.700 45.100 0.011 0.000 0.884 47 G HN 0.851 nan 8.290 nan 0.000 0.559 48 N N 0.729 119.439 118.700 0.018 0.000 2.458 48 N HA 0.315 5.055 4.740 0.000 0.000 0.258 48 N C 0.243 175.775 175.510 0.036 0.000 1.219 48 N CA 0.578 53.641 53.050 0.023 0.000 0.902 48 N CB 0.459 38.955 38.487 0.015 0.000 1.076 48 N HN 0.424 nan 8.380 nan 0.000 0.455 49 D N 3.029 123.463 120.400 0.056 0.000 2.722 49 D HA 0.199 4.839 4.640 0.000 0.000 0.239 49 D C 1.300 177.654 176.300 0.090 0.000 1.249 49 D CA 0.319 54.380 54.000 0.102 0.000 0.830 49 D CB -0.468 40.423 40.800 0.153 0.000 1.025 49 D HN 0.780 nan 8.370 nan 0.000 0.486 50 G N 3.007 111.821 108.800 0.024 0.000 2.627 50 G HA2 -0.463 3.497 3.960 0.000 0.000 0.312 50 G HA3 -0.463 3.497 3.960 0.000 0.000 0.312 50 G C 1.263 176.102 174.900 -0.101 0.000 1.299 50 G CA 0.944 46.022 45.100 -0.037 0.000 0.989 50 G HN 0.434 nan 8.290 nan 0.000 0.547 51 K N -0.400 119.855 120.400 -0.241 0.000 2.173 51 K HA -0.089 4.231 4.320 0.000 0.000 0.207 51 K C 2.243 178.630 176.600 -0.355 0.000 1.046 51 K CA 2.582 58.657 56.287 -0.353 0.000 0.929 51 K CB -0.421 31.756 32.500 -0.538 0.000 0.720 51 K HN 0.457 nan 8.250 nan 0.000 0.453 52 F N 1.455 121.392 119.950 -0.022 0.000 2.771 52 F HA 0.043 4.570 4.527 0.000 0.000 0.299 52 F C 1.700 177.487 175.800 -0.022 0.000 1.177 52 F CA 0.174 58.157 58.000 -0.029 0.000 1.450 52 F CB 0.299 39.273 39.000 -0.044 0.000 1.114 52 F HN 0.016 nan 8.300 nan 0.000 0.587 53 S N -0.962 114.789 115.700 0.084 0.000 2.556 53 S HA 0.078 4.548 4.470 0.000 0.000 0.216 53 S C 0.782 175.398 174.600 0.026 0.000 0.970 53 S CA -0.183 58.050 58.200 0.055 0.000 0.912 53 S CB 0.016 63.238 63.200 0.036 0.000 0.790 53 S HN 0.160 nan 8.310 nan 0.000 0.504 54 K N 1.657 122.061 120.400 0.008 0.000 2.138 54 K HA 0.397 4.717 4.320 0.000 0.000 0.251 54 K C -0.166 176.442 176.600 0.012 0.000 1.015 54 K CA -0.249 56.037 56.287 -0.003 0.000 0.917 54 K CB 0.882 33.365 32.500 -0.027 0.000 1.021 54 K HN 0.110 nan 8.250 nan 0.000 0.485 55 V N -1.307 118.612 119.914 0.007 0.000 2.962 55 V HA 0.414 4.534 4.120 0.000 0.000 0.313 55 V C -2.545 173.554 176.094 0.007 0.000 1.099 55 V CA -2.348 59.959 62.300 0.011 0.000 0.971 55 V CB 0.861 32.690 31.823 0.010 0.000 1.028 55 V HN 0.651 nan 8.190 nan 0.000 0.430 56 P HA 0.065 nan 4.420 nan 0.000 0.258 56 P C 1.096 178.398 177.300 0.004 0.000 1.136 56 P CA 1.410 64.515 63.100 0.008 0.000 0.761 56 P CB 0.139 31.844 31.700 0.008 0.000 0.724 57 G N 2.065 110.867 108.800 0.003 0.000 2.736 57 G HA2 0.262 4.222 3.960 0.000 0.000 0.214 57 G HA3 0.262 4.222 3.960 0.000 0.000 0.214 57 G C 0.615 175.515 174.900 0.001 0.000 1.327 57 G CA 0.931 46.031 45.100 0.001 0.000 0.818 57 G HN 0.898 nan 8.290 nan 0.000 0.611 58 G N -1.997 106.804 108.800 0.000 0.000 2.435 58 G HA2 0.447 4.407 3.960 0.000 0.000 0.228 58 G HA3 0.447 4.407 3.960 0.000 0.000 0.228 58 G C -2.269 172.630 174.900 -0.002 0.000 1.198 58 G CA -0.043 45.056 45.100 -0.001 0.000 0.948 58 G HN 0.311 nan 8.290 nan 0.000 0.487 59 D N 0.263 120.661 120.400 -0.002 0.000 2.947 59 D HA 0.458 5.098 4.640 0.000 0.000 0.224 59 D C -0.789 175.509 176.300 -0.004 0.000 1.230 59 D CA -0.528 53.469 54.000 -0.004 0.000 0.871 59 D CB 2.889 43.686 40.800 -0.005 0.000 1.671 59 D HN 0.323 nan 8.370 nan 0.000 0.507 60 K N 2.057 122.453 120.400 -0.005 0.000 2.202 60 K HA 0.259 4.579 4.320 0.000 0.000 0.264 60 K C -1.222 175.374 176.600 -0.006 0.000 1.010 60 K CA -1.169 55.115 56.287 -0.005 0.000 0.940 60 K CB 0.610 33.107 32.500 -0.005 0.000 0.983 60 K HN 0.074 nan 8.250 nan 0.000 0.475 61 P HA -0.101 nan 4.420 nan 0.000 0.216 61 P C -0.512 176.783 177.300 -0.008 0.000 1.150 61 P CA 1.187 64.284 63.100 -0.004 0.000 0.843 61 P CB 0.274 31.974 31.700 -0.001 0.000 0.787 62 T N 0.465 115.013 114.554 -0.010 0.000 2.912 62 T HA 0.341 4.691 4.350 0.000 0.000 0.299 62 T C -0.364 174.319 174.700 -0.027 0.000 1.052 62 T CA -0.840 61.250 62.100 -0.018 0.000 0.996 62 T CB 2.414 71.276 68.868 -0.011 0.000 1.070 62 T HN -0.159 nan 8.240 nan 0.000 0.465 63 K N 1.918 122.290 120.400 -0.045 0.000 2.095 63 K HA 0.517 4.837 4.320 0.000 0.000 0.252 63 K C 0.077 176.619 176.600 -0.096 0.000 0.977 63 K CA -0.779 55.473 56.287 -0.059 0.000 0.900 63 K CB 1.741 34.205 32.500 -0.060 0.000 1.060 63 K HN 0.457 nan 8.250 nan 0.000 0.449 64 K N 0.656 120.996 120.400 -0.100 0.000 2.102 64 K HA 0.162 4.482 4.320 0.000 0.000 0.244 64 K C -0.056 176.393 176.600 -0.252 0.000 1.021 64 K CA -0.193 55.999 56.287 -0.158 0.000 0.913 64 K CB 0.517 32.962 32.500 -0.090 0.000 1.062 64 K HN 0.375 nan 8.250 nan 0.000 0.485 65 T N 1.587 115.873 114.554 -0.447 0.000 2.834 65 T HA 0.001 4.351 4.350 0.000 0.000 0.298 65 T C -0.499 174.024 174.700 -0.295 0.000 0.966 65 T CA 0.197 61.967 62.100 -0.550 0.000 1.141 65 T CB 0.190 68.325 68.868 -1.222 0.000 0.905 65 T HN 0.394 nan 8.240 nan 0.000 0.535 66 D N 4.432 124.711 120.400 -0.202 0.000 2.458 66 D HA 0.423 5.063 4.640 0.000 0.000 0.258 66 D C -0.639 175.601 176.300 -0.100 0.000 1.134 66 D CA -0.352 53.582 54.000 -0.111 0.000 0.915 66 D CB -0.044 40.709 40.800 -0.078 0.000 1.028 66 D HN 0.351 nan 8.370 nan 0.000 0.508 67 L N 1.665 122.819 121.223 -0.115 0.000 2.301 67 L HA 0.600 4.940 4.340 0.000 0.000 0.264 67 L C 0.256 176.969 176.870 -0.262 0.000 1.016 67 L CA -1.098 53.623 54.840 -0.199 0.000 0.821 67 L CB 2.122 43.991 42.059 -0.316 0.000 1.346 67 L HN -0.063 nan 8.230 nan 0.000 0.429 68 K N 0.953 121.155 120.400 -0.330 0.000 2.292 68 K HA 0.505 4.825 4.320 0.000 0.000 0.257 68 K C -1.802 174.555 176.600 -0.404 0.000 0.940 68 K CA -0.627 55.512 56.287 -0.246 0.000 0.811 68 K CB 1.945 34.375 32.500 -0.116 0.000 1.120 68 K HN 0.321 nan 8.250 nan 0.000 0.428 69 Y N 1.850 122.083 120.300 -0.111 0.000 2.402 69 Y HA 0.305 4.855 4.550 0.000 0.000 0.332 69 Y C 0.217 176.189 175.900 0.120 0.000 0.960 69 Y CA -0.783 57.275 58.100 -0.070 0.000 1.228 69 Y CB 1.153 39.412 38.460 -0.336 0.000 1.120 69 Y HN 0.188 nan 8.280 nan 0.000 0.491 70 R N 2.152 122.773 120.500 0.203 0.000 2.229 70 R HA 0.285 4.625 4.340 0.000 0.000 0.328 70 R C -0.656 175.655 176.300 0.018 0.000 1.009 70 R CA -0.614 55.568 56.100 0.137 0.000 0.864 70 R CB 1.193 31.506 30.300 0.022 0.000 1.085 70 R HN 0.774 nan 8.270 nan 0.000 0.453 71 C N 3.653 122.898 119.300 -0.092 0.000 2.648 71 C HA 0.096 4.556 4.460 0.000 0.000 0.406 71 C C 2.073 176.886 174.990 -0.296 0.000 1.406 71 C CA -0.170 58.532 59.018 -0.527 0.000 1.610 71 C CB -0.690 26.865 27.740 -0.307 0.000 2.451 71 C HN 1.010 nan 8.230 nan 0.000 0.608 72 G N 3.387 111.996 108.800 -0.319 0.000 2.479 72 G HA2 -0.193 3.767 3.960 0.000 0.000 0.220 72 G HA3 -0.193 3.767 3.960 0.000 0.000 0.220 72 G C 1.416 176.245 174.900 -0.118 0.000 1.115 72 G CA 1.264 46.266 45.100 -0.163 0.000 0.757 72 G HN 0.918 nan 8.290 nan 0.000 0.560 73 E N -0.825 119.296 120.200 -0.131 0.000 2.207 73 E HA -0.052 4.298 4.350 0.000 0.000 0.197 73 E C 2.435 178.992 176.600 -0.072 0.000 0.914 73 E CA 0.599 56.948 56.400 -0.084 0.000 0.914 73 E CB -0.239 29.418 29.700 -0.070 0.000 0.893 73 E HN 0.342 nan 8.360 nan 0.000 0.479 74 C N -0.105 119.148 119.300 -0.079 0.000 2.522 74 C HA 0.486 4.946 4.460 0.000 0.000 0.271 74 C C 1.898 176.853 174.990 -0.058 0.000 1.425 74 C CA 0.381 59.364 59.018 -0.058 0.000 1.751 74 C CB -0.906 26.807 27.740 -0.045 0.000 1.775 74 C HN 0.666 nan 8.230 nan 0.000 0.557 75 G N 0.759 109.520 108.800 -0.065 0.000 2.184 75 G HA2 -0.260 3.700 3.960 0.000 0.000 0.264 75 G HA3 -0.260 3.700 3.960 0.000 0.000 0.264 75 G C 0.064 174.941 174.900 -0.037 0.000 0.975 75 G CA 0.696 45.765 45.100 -0.053 0.000 0.642 75 G HN 0.735 nan 8.290 nan 0.000 0.536 76 K N 0.498 120.880 120.400 -0.030 0.000 2.098 76 K HA 0.732 5.052 4.320 0.000 0.000 0.257 76 K C 0.430 177.112 176.600 0.136 0.000 0.999 76 K CA 0.066 56.341 56.287 -0.021 0.000 0.924 76 K CB 1.568 33.944 32.500 -0.206 0.000 1.028 76 K HN 0.470 nan 8.250 nan 0.000 0.466 77 A N 1.684 124.606 122.820 0.169 0.000 2.346 77 A HA 0.587 4.907 4.320 0.000 0.000 0.313 77 A C -1.030 176.821 177.584 0.445 0.000 1.140 77 A CA -0.611 51.596 52.037 0.283 0.000 0.826 77 A CB 0.849 19.934 19.000 0.141 0.000 1.332 77 A HN 0.950 nan 8.150 nan 0.000 0.457 78 H N -0.909 118.326 119.070 0.276 0.000 3.008 78 H HA 0.707 5.263 4.556 0.000 0.000 0.354 78 H C -2.021 173.468 175.328 0.268 0.000 1.252 78 H CA -1.021 55.167 56.048 0.234 0.000 1.117 78 H CB 0.550 30.379 29.762 0.112 0.000 1.857 78 H HN 0.524 nan 8.280 nan 0.000 0.547 79 L N 1.195 122.500 121.223 0.137 0.000 2.334 79 L HA 0.676 5.016 4.340 0.000 0.000 0.270 79 L C 0.374 177.334 176.870 0.149 0.000 1.018 79 L CA -0.917 53.999 54.840 0.126 0.000 0.811 79 L CB 1.777 43.906 42.059 0.118 0.000 1.271 79 L HN 0.485 nan 8.230 nan 0.000 0.443 80 R N -0.037 120.592 120.500 0.216 0.000 2.867 80 R HA 0.371 4.711 4.340 0.000 0.000 0.268 80 R C -0.982 175.434 176.300 0.194 0.000 1.014 80 R CA -0.998 55.212 56.100 0.183 0.000 0.946 80 R CB 2.182 32.568 30.300 0.144 0.000 1.208 80 R HN 0.544 nan 8.270 nan 0.000 0.477 81 E N 0.063 120.365 120.200 0.169 0.000 2.398 81 E HA 0.158 4.508 4.350 0.000 0.000 0.263 81 E C -0.307 176.433 176.600 0.233 0.000 1.046 81 E CA -0.046 56.450 56.400 0.160 0.000 0.908 81 E CB 0.870 30.652 29.700 0.136 0.000 0.963 81 E HN 0.668 nan 8.360 nan 0.000 0.431 82 G N 2.518 111.412 108.800 0.157 0.000 2.491 82 G HA2 0.485 4.445 3.960 0.000 0.000 0.327 82 G HA3 0.485 4.445 3.960 0.000 0.000 0.327 82 G C -1.611 173.408 174.900 0.198 0.000 1.189 82 G CA -0.752 44.402 45.100 0.090 0.000 0.956 82 G HN 0.651 nan 8.290 nan 0.000 0.491 83 W N -0.310 121.007 121.300 0.029 0.000 3.022 83 W HA 0.694 5.354 4.660 0.000 0.000 0.335 83 W C -0.161 176.361 176.519 0.006 0.000 1.133 83 W CA -1.621 55.733 57.345 0.014 0.000 1.219 83 W CB 1.089 30.554 29.460 0.009 0.000 1.409 83 W HN 0.460 nan 8.180 nan 0.000 0.507 84 R N 2.401 122.950 120.500 0.082 0.000 2.504 84 R HA 0.382 4.722 4.340 0.000 0.000 0.291 84 R C -0.379 175.927 176.300 0.009 0.000 0.974 84 R CA 0.742 56.842 56.100 0.001 0.000 1.077 84 R CB 0.288 30.618 30.300 0.050 0.000 0.926 84 R HN 0.647 nan 8.270 nan 0.000 0.407 85 A N 2.110 124.872 122.820 -0.098 0.000 2.547 85 A HA 0.388 4.708 4.320 0.000 0.000 0.279 85 A C 0.857 178.405 177.584 -0.061 0.000 1.088 85 A CA -0.392 51.609 52.037 -0.060 0.000 0.796 85 A CB 1.484 20.385 19.000 -0.166 0.000 1.308 85 A HN 0.798 nan 8.150 nan 0.000 0.415 86 G N 1.202 109.990 108.800 -0.020 0.000 2.505 86 G HA2 -0.046 3.914 3.960 0.000 0.000 0.220 86 G HA3 -0.046 3.914 3.960 0.000 0.000 0.220 86 G C 0.836 175.715 174.900 -0.035 0.000 1.145 86 G CA 1.454 46.540 45.100 -0.023 0.000 0.761 86 G HN 0.849 nan 8.290 nan 0.000 0.571 87 R N -1.576 118.902 120.500 -0.036 0.000 2.698 87 R HA 0.607 4.947 4.340 0.000 0.000 0.275 87 R C -2.292 173.967 176.300 -0.070 0.000 1.001 87 R CA -0.882 55.190 56.100 -0.047 0.000 0.896 87 R CB 1.561 31.845 30.300 -0.028 0.000 1.218 87 R HN 0.117 nan 8.270 nan 0.000 0.462 88 L N 2.163 123.321 121.223 -0.107 0.000 2.439 88 L HA 0.507 4.847 4.340 0.000 0.000 0.270 88 L C -1.490 175.232 176.870 -0.246 0.000 0.972 88 L CA -0.004 54.724 54.840 -0.187 0.000 0.836 88 L CB 2.018 43.923 42.059 -0.257 0.000 1.255 88 L HN 0.713 nan 8.230 nan 0.000 0.404 89 E N 3.762 123.802 120.200 -0.266 0.000 2.256 89 E HA 0.511 4.861 4.350 0.000 0.000 0.267 89 E C -1.454 174.951 176.600 -0.325 0.000 0.892 89 E CA -0.634 55.642 56.400 -0.207 0.000 0.775 89 E CB 2.017 31.687 29.700 -0.049 0.000 1.207 89 E HN 0.386 nan 8.360 nan 0.000 0.420 90 F N 1.025 121.001 119.950 0.042 0.000 2.399 90 F HA 0.264 4.791 4.527 0.000 0.000 0.328 90 F C 0.590 176.422 175.800 0.053 0.000 1.084 90 F CA -0.600 57.434 58.000 0.057 0.000 1.053 90 F CB 1.032 40.065 39.000 0.054 0.000 1.209 90 F HN 0.160 nan 8.300 nan 0.000 0.502 91 Q N 2.502 122.452 119.800 0.249 0.000 2.431 91 Q HA 0.355 4.695 4.340 0.000 0.000 0.249 91 Q C -0.706 175.389 176.000 0.157 0.000 1.025 91 Q CA -0.479 55.418 55.803 0.158 0.000 0.835 91 Q CB 1.414 30.220 28.738 0.112 0.000 1.207 91 Q HN 0.700 nan 8.270 nan 0.000 0.490 92 E N 0.000 120.275 120.200 0.124 0.000 2.725 92 E HA 0.000 4.350 4.350 0.000 0.000 0.291 92 E CA 0.000 56.455 56.400 0.091 0.000 0.976 92 E CB 0.000 29.748 29.700 0.081 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440