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 2otl_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 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.651 32.600 0.085 0.000 1.302 2 Q N 2.123 121.917 119.800 -0.011 0.000 2.259 2 Q HA 0.715 5.055 4.340 0.000 0.000 0.246 2 Q C -1.253 174.737 176.000 -0.018 0.000 0.920 2 Q CA -0.164 55.623 55.803 -0.027 0.000 0.895 2 Q CB 2.203 30.942 28.738 0.000 0.000 1.220 2 Q HN 0.862 nan 8.270 nan 0.000 0.439 3 M N 3.266 122.840 119.600 -0.043 0.000 2.324 3 M HA 0.383 4.863 4.480 0.000 0.000 0.288 3 M C -2.651 173.759 176.300 0.184 0.000 1.097 3 M CA -1.852 53.467 55.300 0.033 0.000 0.928 3 M CB 2.754 35.323 32.600 -0.051 0.000 1.648 3 M HN 0.191 nan 8.290 nan 0.000 0.460 4 P HA 0.110 nan 4.420 nan 0.000 0.271 4 P C -0.574 177.009 177.300 0.471 0.000 1.220 4 P CA 0.034 63.322 63.100 0.313 0.000 0.768 4 P CB 1.110 32.975 31.700 0.276 0.000 0.848 5 R N 4.177 124.896 120.500 0.366 0.000 2.096 5 R HA -0.051 4.289 4.340 0.000 0.000 0.235 5 R C 0.611 177.008 176.300 0.162 0.000 1.127 5 R CA 1.573 57.809 56.100 0.225 0.000 0.968 5 R CB 0.095 30.444 30.300 0.082 0.000 0.861 5 R HN 0.497 nan 8.270 nan 0.000 0.440 6 R N -1.088 119.537 120.500 0.208 0.000 2.725 6 R HA 0.437 4.777 4.340 0.000 0.000 0.277 6 R C -1.332 175.143 176.300 0.291 0.000 0.987 6 R CA -0.656 55.521 56.100 0.128 0.000 0.901 6 R CB 2.036 32.373 30.300 0.061 0.000 1.207 6 R HN 0.110 nan 8.270 nan 0.000 0.463 7 F N -1.862 118.183 119.950 0.158 0.000 2.799 7 F HA 0.384 4.911 4.527 0.000 0.000 0.316 7 F C -1.738 174.174 175.800 0.186 0.000 1.155 7 F CA -1.397 56.695 58.000 0.154 0.000 0.916 7 F CB 0.940 40.031 39.000 0.152 0.000 1.294 7 F HN 0.203 nan 8.300 nan 0.000 0.447 8 N N 1.334 120.292 118.700 0.430 0.000 2.488 8 N HA 0.547 5.287 4.740 0.000 0.000 0.274 8 N C -0.647 175.130 175.510 0.445 0.000 1.111 8 N CA 0.151 53.406 53.050 0.343 0.000 0.974 8 N CB 1.714 40.377 38.487 0.295 0.000 1.089 8 N HN 0.879 nan 8.380 nan 0.000 0.465 9 T N 0.530 115.227 114.554 0.238 0.000 2.749 9 T HA 0.152 4.502 4.350 0.000 0.000 0.310 9 T C -1.480 172.938 174.700 -0.469 0.000 1.496 9 T CA -0.634 61.454 62.100 -0.020 0.000 1.006 9 T CB 0.255 69.215 68.868 0.153 0.000 1.457 9 T HN 0.322 nan 8.240 nan 0.000 0.497 10 Y N 1.635 121.385 120.300 -0.916 0.000 2.610 10 Y HA 0.424 4.974 4.550 -0.000 0.000 0.332 10 Y C 0.375 176.023 175.900 -0.421 0.000 1.201 10 Y CA -0.001 57.672 58.100 -0.712 0.000 1.465 10 Y CB 0.322 38.512 38.460 -0.451 0.000 1.283 10 Y HN 0.708 nan 8.280 nan 0.000 0.563 11 C N 10.700 129.534 119.300 -0.777 0.000 2.264 11 C HA 0.406 4.866 4.460 0.000 0.000 0.322 11 C C -1.102 173.380 174.990 -0.847 0.000 1.210 11 C CA -2.314 56.404 59.018 -0.500 0.000 1.539 11 C CB 0.079 27.771 27.740 -0.080 0.000 2.167 11 C HN 0.840 nan 8.230 nan 0.000 0.463 12 P HA -0.173 nan 4.420 nan 0.000 0.221 12 P C 0.934 177.997 177.300 -0.396 0.000 1.145 12 P CA 1.689 64.511 63.100 -0.464 0.000 0.795 12 P CB 0.026 31.441 31.700 -0.475 0.000 0.775 13 H N -1.115 117.868 119.070 -0.146 0.000 2.306 13 H HA 0.043 4.599 4.556 0.000 0.000 0.307 13 H C 2.367 177.637 175.328 -0.097 0.000 1.061 13 H CA 0.725 56.727 56.048 -0.076 0.000 1.359 13 H CB -1.137 28.603 29.762 -0.037 0.000 1.407 13 H HN 0.177 nan 8.280 nan 0.000 0.517 14 C N 0.849 120.136 119.300 -0.021 0.000 2.432 14 C HA -0.073 4.387 4.460 0.000 0.000 0.280 14 C C 1.447 176.368 174.990 -0.116 0.000 1.353 14 C CA 0.778 59.756 59.018 -0.067 0.000 1.766 14 C CB -1.092 26.596 27.740 -0.087 0.000 1.924 14 C HN 0.709 nan 8.230 nan 0.000 0.509 15 N N 0.972 119.516 118.700 -0.260 0.000 2.818 15 N HA -0.162 4.578 4.740 0.000 0.000 0.250 15 N C -0.475 174.939 175.510 -0.161 0.000 1.108 15 N CA 1.474 54.392 53.050 -0.220 0.000 0.745 15 N CB -1.126 37.361 38.487 -0.000 0.000 1.104 15 N HN 0.909 nan 8.380 nan 0.000 0.557 16 E N -1.200 118.816 120.200 -0.307 0.000 2.375 16 E HA 0.257 4.607 4.350 0.000 0.000 0.280 16 E C -1.242 175.329 176.600 -0.049 0.000 0.972 16 E CA -0.807 55.568 56.400 -0.041 0.000 0.782 16 E CB 0.568 30.282 29.700 0.023 0.000 1.229 16 E HN 0.155 nan 8.360 nan 0.000 0.439 17 H N 1.142 120.233 119.070 0.035 0.000 3.034 17 H HA 0.195 4.751 4.556 0.000 0.000 0.324 17 H C -0.445 174.921 175.328 0.064 0.000 1.015 17 H CA 1.150 57.250 56.048 0.086 0.000 1.429 17 H CB 0.680 30.521 29.762 0.131 0.000 1.429 17 H HN 0.366 nan 8.280 nan 0.000 0.585 18 Q N 1.300 121.183 119.800 0.138 0.000 2.575 18 Q HA 0.144 4.484 4.340 0.000 0.000 0.290 18 Q C -0.874 175.178 176.000 0.088 0.000 0.963 18 Q CA -0.976 54.871 55.803 0.073 0.000 0.783 18 Q CB 2.386 31.098 28.738 -0.043 0.000 1.467 18 Q HN 0.687 nan 8.270 nan 0.000 0.402 19 E N 1.149 121.351 120.200 0.004 0.000 2.366 19 E HA 0.048 4.398 4.350 0.000 0.000 0.266 19 E C -1.152 175.350 176.600 -0.163 0.000 1.015 19 E CA 0.361 56.753 56.400 -0.013 0.000 0.906 19 E CB 0.441 30.133 29.700 -0.012 0.000 0.979 19 E HN 0.363 nan 8.360 nan 0.000 0.443 20 H N 2.361 121.308 119.070 -0.205 0.000 2.670 20 H HA 0.319 4.875 4.556 0.000 0.000 0.361 20 H C -0.709 174.468 175.328 -0.252 0.000 1.169 20 H CA -0.750 55.170 56.048 -0.214 0.000 1.198 20 H CB 1.516 31.140 29.762 -0.230 0.000 1.700 20 H HN 0.482 nan 8.280 nan 0.000 0.542 21 E N 1.808 121.976 120.200 -0.053 0.000 2.176 21 E HA 0.384 4.734 4.350 0.000 0.000 0.267 21 E C -1.242 175.286 176.600 -0.120 0.000 0.893 21 E CA -0.830 55.515 56.400 -0.092 0.000 0.761 21 E CB 1.405 31.047 29.700 -0.097 0.000 1.133 21 E HN 0.317 nan 8.360 nan 0.000 0.409 22 V N 4.004 123.835 119.914 -0.139 0.000 2.465 22 V HA 0.359 4.479 4.120 0.000 0.000 0.279 22 V C 0.041 175.893 176.094 -0.403 0.000 1.045 22 V CA -0.357 61.818 62.300 -0.208 0.000 0.938 22 V CB 1.226 33.115 31.823 0.110 0.000 0.986 22 V HN 0.707 nan 8.190 nan 0.000 0.467 23 E N 3.352 123.360 120.200 -0.320 0.000 2.314 23 E HA 0.432 4.782 4.350 0.000 0.000 0.272 23 E C -1.035 175.483 176.600 -0.137 0.000 0.884 23 E CA -0.935 55.288 56.400 -0.294 0.000 0.753 23 E CB 1.889 31.462 29.700 -0.211 0.000 1.213 23 E HN 0.605 nan 8.360 nan 0.000 0.432 24 K N 2.190 122.559 120.400 -0.051 0.000 2.339 24 K HA 0.182 4.502 4.320 0.000 0.000 0.286 24 K C -0.551 176.030 176.600 -0.030 0.000 1.050 24 K CA -0.445 55.851 56.287 0.015 0.000 0.956 24 K CB 1.186 33.734 32.500 0.080 0.000 0.990 24 K HN 0.284 nan 8.250 nan 0.000 0.475 25 V N 5.319 125.212 119.914 -0.035 0.000 2.452 25 V HA -0.061 4.059 4.120 0.000 0.000 0.286 25 V C 0.818 176.899 176.094 -0.021 0.000 0.995 25 V CA 0.408 62.690 62.300 -0.030 0.000 1.116 25 V CB -0.493 31.317 31.823 -0.022 0.000 0.954 25 V HN 0.635 nan 8.190 nan 0.000 0.473 26 R N 3.301 123.788 120.500 -0.021 0.000 2.441 26 R HA 0.306 4.646 4.340 0.000 0.000 0.284 26 R C 0.312 176.606 176.300 -0.010 0.000 1.070 26 R CA -0.370 55.720 56.100 -0.015 0.000 1.047 26 R CB 0.778 31.067 30.300 -0.018 0.000 1.016 26 R HN 0.677 nan 8.270 nan 0.000 0.477 27 S N 1.188 116.883 115.700 -0.007 0.000 2.510 27 S HA 0.116 4.586 4.470 0.000 0.000 0.279 27 S C 0.543 175.142 174.600 -0.002 0.000 1.284 27 S CA -0.574 57.624 58.200 -0.003 0.000 1.059 27 S CB 1.163 64.362 63.200 -0.001 0.000 0.901 27 S HN 0.713 nan 8.310 nan 0.000 0.491 28 G N 2.496 111.297 108.800 0.001 0.000 2.539 28 G HA2 0.325 4.285 3.960 0.000 0.000 0.258 28 G HA3 0.325 4.285 3.960 0.000 0.000 0.258 28 G C -0.151 174.751 174.900 0.003 0.000 1.202 28 G CA -0.687 44.414 45.100 0.002 0.000 0.851 28 G HN 0.610 nan 8.290 nan 0.000 0.556 29 R N 0.077 120.578 120.500 0.002 0.000 2.459 29 R HA 0.182 4.522 4.340 0.000 0.000 0.281 29 R C 0.259 176.562 176.300 0.006 0.000 1.050 29 R CA -0.223 55.879 56.100 0.003 0.000 1.055 29 R CB 0.820 31.120 30.300 0.000 0.000 1.045 29 R HN 0.594 nan 8.270 nan 0.000 0.495 30 Q N 0.043 119.847 119.800 0.006 0.000 2.299 30 Q HA 0.058 4.398 4.340 0.000 0.000 0.246 30 Q C 1.039 177.042 176.000 0.005 0.000 0.935 30 Q CA -0.055 55.753 55.803 0.008 0.000 0.887 30 Q CB 1.537 30.280 28.738 0.009 0.000 1.223 30 Q HN 0.738 nan 8.270 nan 0.000 0.439 31 T N -2.059 112.499 114.554 0.008 0.000 3.009 31 T HA 0.124 4.474 4.350 0.000 0.000 0.258 31 T C 1.233 175.932 174.700 -0.001 0.000 1.063 31 T CA 0.461 62.563 62.100 0.004 0.000 1.139 31 T CB -0.021 68.853 68.868 0.010 0.000 0.890 31 T HN 0.940 nan 8.240 nan 0.000 0.471 32 G N 1.341 110.139 108.800 -0.002 0.000 2.160 32 G HA2 -0.227 3.733 3.960 0.000 0.000 0.244 32 G HA3 -0.227 3.733 3.960 0.000 0.000 0.244 32 G C 0.436 175.325 174.900 -0.018 0.000 1.022 32 G CA 0.478 45.569 45.100 -0.015 0.000 0.741 32 G HN 0.553 nan 8.290 nan 0.000 0.508 33 M N -1.522 118.077 119.600 -0.001 0.000 2.289 33 M HA 0.246 4.726 4.480 0.000 0.000 0.335 33 M C 0.900 177.217 176.300 0.029 0.000 0.961 33 M CA -0.172 55.131 55.300 0.005 0.000 1.018 33 M CB 0.604 33.210 32.600 0.010 0.000 1.678 33 M HN 0.048 nan 8.290 nan 0.000 0.589 34 K N 0.135 120.561 120.400 0.042 0.000 2.276 34 K HA -0.056 4.264 4.320 0.000 0.000 0.259 34 K C 0.357 177.030 176.600 0.122 0.000 1.001 34 K CA 0.009 56.354 56.287 0.098 0.000 0.927 34 K CB 0.359 32.923 32.500 0.107 0.000 0.969 34 K HN 0.183 nan 8.250 nan 0.000 0.490 35 W N 2.509 123.820 121.300 0.017 0.000 2.305 35 W HA -0.274 4.386 4.660 0.000 0.000 0.308 35 W C 1.414 177.953 176.519 0.033 0.000 1.226 35 W CA 1.420 58.778 57.345 0.022 0.000 1.253 35 W CB -0.201 29.276 29.460 0.027 0.000 1.146 35 W HN 0.630 nan 8.180 nan 0.000 0.507 36 I N 1.425 121.968 120.570 -0.045 0.000 2.286 36 I HA -0.295 3.875 4.170 0.000 0.000 0.248 36 I C 1.965 177.905 176.117 -0.294 0.000 1.115 36 I CA 2.110 63.235 61.300 -0.292 0.000 1.392 36 I CB -0.749 37.291 38.000 0.066 0.000 1.065 36 I HN 0.003 nan 8.210 nan 0.000 0.418 37 D N 0.232 120.528 120.400 -0.174 0.000 2.144 37 D HA -0.168 4.472 4.640 0.000 0.000 0.199 37 D C 2.260 178.403 176.300 -0.261 0.000 0.984 37 D CA 1.095 54.989 54.000 -0.176 0.000 0.834 37 D CB -0.158 40.587 40.800 -0.091 0.000 0.955 37 D HN 0.456 nan 8.370 nan 0.000 0.465 38 R N 0.651 120.982 120.500 -0.282 0.000 2.073 38 R HA -0.058 4.282 4.340 0.000 0.000 0.229 38 R C 2.391 178.458 176.300 -0.388 0.000 1.120 38 R CA 0.613 56.548 56.100 -0.276 0.000 0.967 38 R CB -0.316 29.867 30.300 -0.196 0.000 0.862 38 R HN 0.203 nan 8.270 nan 0.000 0.436 39 Q N 1.064 120.507 119.800 -0.595 0.000 2.135 39 Q HA -0.218 4.122 4.340 0.000 0.000 0.204 39 Q C 2.194 177.811 176.000 -0.637 0.000 0.981 39 Q CA 1.500 56.973 55.803 -0.550 0.000 0.856 39 Q CB 0.038 28.343 28.738 -0.721 0.000 0.902 39 Q HN 0.209 nan 8.270 nan 0.000 0.425 40 R N 0.310 120.260 120.500 -0.917 0.000 2.070 40 R HA -0.178 4.162 4.340 0.000 0.000 0.233 40 R C 1.980 177.848 176.300 -0.720 0.000 1.137 40 R CA 1.971 57.229 56.100 -1.403 0.000 0.945 40 R CB -0.043 29.696 30.300 -0.935 0.000 0.845 40 R HN 0.317 nan 8.270 nan 0.000 0.430 41 E N -0.272 119.664 120.200 -0.440 0.000 2.038 41 E HA -0.229 4.121 4.350 0.000 0.000 0.195 41 E C 2.279 178.747 176.600 -0.219 0.000 1.000 41 E CA 1.516 57.755 56.400 -0.268 0.000 0.803 41 E CB -0.050 29.534 29.700 -0.193 0.000 0.750 41 E HN 0.339 nan 8.360 nan 0.000 0.448 42 R N 0.532 120.903 120.500 -0.215 0.000 2.070 42 R HA -0.086 4.254 4.340 0.000 0.000 0.232 42 R C 1.917 178.157 176.300 -0.102 0.000 1.138 42 R CA 1.386 57.406 56.100 -0.133 0.000 0.936 42 R CB -0.375 29.861 30.300 -0.107 0.000 0.839 42 R HN 0.126 nan 8.270 nan 0.000 0.429 43 N N 0.336 118.967 118.700 -0.116 0.000 2.494 43 N HA -0.015 4.725 4.740 0.000 0.000 0.182 43 N C -0.167 175.346 175.510 0.005 0.000 1.076 43 N CA 0.481 53.527 53.050 -0.008 0.000 0.908 43 N CB 0.235 38.802 38.487 0.134 0.000 0.967 43 N HN -0.018 nan 8.380 nan 0.000 0.449 44 S N -0.271 115.376 115.700 -0.088 0.000 2.489 44 S HA 0.647 5.117 4.470 0.000 0.000 0.277 44 S C 0.766 175.348 174.600 -0.031 0.000 1.230 44 S CA -0.466 57.707 58.200 -0.045 0.000 1.053 44 S CB 1.480 64.613 63.200 -0.112 0.000 0.955 44 S HN 0.419 nan 8.310 nan 0.000 0.488 45 G N 1.966 110.765 108.800 -0.002 0.000 2.933 45 G HA2 0.491 4.451 3.960 0.000 0.000 0.203 45 G HA3 0.491 4.451 3.960 0.000 0.000 0.203 45 G C -0.812 174.089 174.900 0.002 0.000 1.170 45 G CA -0.853 44.244 45.100 -0.005 0.000 0.880 45 G HN 0.611 nan 8.290 nan 0.000 0.573 46 I N 2.119 122.691 120.570 0.003 0.000 2.648 46 I HA 0.374 4.544 4.170 0.000 0.000 0.284 46 I C 1.351 177.474 176.117 0.010 0.000 1.153 46 I CA 1.335 62.638 61.300 0.005 0.000 1.426 46 I CB 0.135 38.137 38.000 0.003 0.000 1.381 46 I HN 1.197 nan 8.210 nan 0.000 0.571 47 G N 5.285 114.090 108.800 0.009 0.000 2.645 47 G HA2 -0.322 3.638 3.960 0.000 0.000 0.239 47 G HA3 -0.322 3.638 3.960 0.000 0.000 0.239 47 G C -0.185 174.726 174.900 0.017 0.000 1.331 47 G CA -0.141 44.966 45.100 0.012 0.000 0.890 47 G HN 0.876 nan 8.290 nan 0.000 0.572 48 N N 0.547 119.259 118.700 0.018 0.000 2.407 48 N HA 0.285 5.025 4.740 0.000 0.000 0.250 48 N C 0.369 175.902 175.510 0.038 0.000 1.236 48 N CA 0.712 53.776 53.050 0.024 0.000 0.879 48 N CB 0.442 38.939 38.487 0.017 0.000 1.088 48 N HN 0.428 nan 8.380 nan 0.000 0.450 49 D N 2.313 122.747 120.400 0.057 0.000 2.463 49 D HA 0.218 4.858 4.640 0.000 0.000 0.224 49 D C 1.235 177.599 176.300 0.107 0.000 1.174 49 D CA 0.545 54.608 54.000 0.106 0.000 0.829 49 D CB -0.340 40.549 40.800 0.148 0.000 0.993 49 D HN 0.758 nan 8.370 nan 0.000 0.497 50 G N 2.784 111.604 108.800 0.034 0.000 2.583 50 G HA2 -0.457 3.503 3.960 0.000 0.000 0.292 50 G HA3 -0.457 3.503 3.960 0.000 0.000 0.292 50 G C 1.210 176.051 174.900 -0.099 0.000 1.203 50 G CA 0.781 45.865 45.100 -0.027 0.000 0.987 50 G HN 0.421 nan 8.290 nan 0.000 0.554 51 K N 0.112 120.361 120.400 -0.253 0.000 2.211 51 K HA 0.078 4.398 4.320 0.000 0.000 0.204 51 K C 2.213 178.568 176.600 -0.409 0.000 1.047 51 K CA 2.369 58.426 56.287 -0.383 0.000 0.935 51 K CB -0.312 31.862 32.500 -0.543 0.000 0.728 51 K HN 0.452 nan 8.250 nan 0.000 0.452 52 F N 1.388 121.325 119.950 -0.022 0.000 2.748 52 F HA 0.089 4.616 4.527 0.000 0.000 0.299 52 F C 1.604 177.391 175.800 -0.021 0.000 1.154 52 F CA 0.066 58.048 58.000 -0.029 0.000 1.446 52 F CB 0.351 39.325 39.000 -0.043 0.000 1.112 52 F HN -0.013 nan 8.300 nan 0.000 0.584 53 S N -0.808 114.942 115.700 0.082 0.000 2.556 53 S HA 0.079 4.549 4.470 0.000 0.000 0.216 53 S C 0.658 175.272 174.600 0.023 0.000 0.970 53 S CA -0.162 58.070 58.200 0.053 0.000 0.912 53 S CB -0.087 63.134 63.200 0.036 0.000 0.790 53 S HN 0.153 nan 8.310 nan 0.000 0.504 54 K N 2.113 122.515 120.400 0.004 0.000 2.270 54 K HA 0.339 4.659 4.320 0.000 0.000 0.276 54 K C 0.002 176.607 176.600 0.008 0.000 1.023 54 K CA -0.311 55.973 56.287 -0.006 0.000 0.955 54 K CB 1.114 33.595 32.500 -0.032 0.000 0.975 54 K HN 0.094 nan 8.250 nan 0.000 0.471 55 V N 0.074 119.991 119.914 0.005 0.000 2.966 55 V HA 0.463 4.583 4.120 0.000 0.000 0.317 55 V C -2.168 173.929 176.094 0.005 0.000 1.070 55 V CA -2.144 60.161 62.300 0.009 0.000 1.008 55 V CB 0.343 32.170 31.823 0.007 0.000 1.070 55 V HN 0.627 nan 8.190 nan 0.000 0.457 56 P HA 0.314 nan 4.420 nan 0.000 0.266 56 P C 0.445 177.746 177.300 0.002 0.000 1.193 56 P CA 0.658 63.761 63.100 0.005 0.000 0.770 56 P CB 0.166 31.870 31.700 0.006 0.000 0.836 57 G N 0.856 109.657 108.800 0.001 0.000 2.553 57 G HA2 0.464 4.424 3.960 0.000 0.000 0.278 57 G HA3 0.464 4.424 3.960 0.000 0.000 0.278 57 G C 0.499 175.399 174.900 -0.000 0.000 1.349 57 G CA -0.194 44.906 45.100 -0.000 0.000 1.037 57 G HN 0.630 nan 8.290 nan 0.000 0.508 58 G N -1.680 107.120 108.800 -0.001 0.000 2.504 58 G HA2 0.472 4.433 3.960 0.000 0.000 0.257 58 G HA3 0.472 4.433 3.960 0.000 0.000 0.257 58 G C -0.768 174.131 174.900 -0.002 0.000 1.451 58 G CA -0.325 44.774 45.100 -0.001 0.000 1.059 58 G HN 0.481 nan 8.290 nan 0.000 0.550 59 D N -1.071 119.328 120.400 -0.002 0.000 2.601 59 D HA 0.412 5.052 4.640 0.000 0.000 0.230 59 D C -0.709 175.589 176.300 -0.004 0.000 1.106 59 D CA -0.572 53.426 54.000 -0.004 0.000 0.873 59 D CB 2.531 43.328 40.800 -0.005 0.000 1.515 59 D HN 0.040 nan 8.370 nan 0.000 0.468 60 K N 1.661 122.058 120.400 -0.005 0.000 2.174 60 K HA 0.289 4.609 4.320 0.000 0.000 0.275 60 K C -1.325 175.272 176.600 -0.006 0.000 1.015 60 K CA -1.465 54.819 56.287 -0.004 0.000 0.933 60 K CB 0.869 33.366 32.500 -0.005 0.000 1.025 60 K HN 0.070 nan 8.250 nan 0.000 0.463 61 P HA -0.119 nan 4.420 nan 0.000 0.217 61 P C -0.470 176.825 177.300 -0.008 0.000 1.148 61 P CA 1.157 64.254 63.100 -0.004 0.000 0.828 61 P CB 0.336 32.035 31.700 -0.001 0.000 0.783 62 T N 0.607 115.155 114.554 -0.010 0.000 2.952 62 T HA 0.319 4.669 4.350 0.000 0.000 0.305 62 T C -0.372 174.312 174.700 -0.027 0.000 1.064 62 T CA -0.817 61.272 62.100 -0.018 0.000 1.008 62 T CB 2.322 71.184 68.868 -0.011 0.000 1.078 62 T HN -0.164 nan 8.240 nan 0.000 0.459 63 K N 2.112 122.485 120.400 -0.045 0.000 2.095 63 K HA 0.502 4.822 4.320 0.000 0.000 0.252 63 K C 0.237 176.781 176.600 -0.093 0.000 0.977 63 K CA -0.744 55.509 56.287 -0.057 0.000 0.900 63 K CB 1.681 34.145 32.500 -0.060 0.000 1.060 63 K HN 0.468 nan 8.250 nan 0.000 0.449 64 K N 0.745 121.089 120.400 -0.093 0.000 2.118 64 K HA 0.158 4.478 4.320 0.000 0.000 0.240 64 K C -0.101 176.355 176.600 -0.241 0.000 1.035 64 K CA -0.125 56.075 56.287 -0.145 0.000 0.899 64 K CB 0.427 32.883 32.500 -0.073 0.000 1.085 64 K HN 0.447 nan 8.250 nan 0.000 0.498 65 T N 1.100 115.408 114.554 -0.410 0.000 2.794 65 T HA 0.031 4.381 4.350 0.000 0.000 0.296 65 T C -0.228 174.322 174.700 -0.251 0.000 0.949 65 T CA -0.284 61.519 62.100 -0.495 0.000 1.101 65 T CB 0.559 68.776 68.868 -1.085 0.000 0.905 65 T HN 0.390 nan 8.240 nan 0.000 0.516 66 D N 3.676 123.973 120.400 -0.171 0.000 2.736 66 D HA 0.303 4.943 4.640 0.000 0.000 0.293 66 D C -0.141 176.116 176.300 -0.072 0.000 1.241 66 D CA -0.371 53.579 54.000 -0.084 0.000 0.965 66 D CB -0.318 40.446 40.800 -0.061 0.000 0.992 66 D HN 0.419 nan 8.370 nan 0.000 0.510 67 L N 0.607 121.783 121.223 -0.079 0.000 2.416 67 L HA 0.507 4.847 4.340 0.000 0.000 0.262 67 L C 0.656 177.422 176.870 -0.175 0.000 1.093 67 L CA -0.772 53.980 54.840 -0.147 0.000 0.801 67 L CB 1.181 43.084 42.059 -0.260 0.000 1.191 67 L HN -0.134 nan 8.230 nan 0.000 0.459 68 K N 0.851 121.069 120.400 -0.303 0.000 2.463 68 K HA 0.403 4.723 4.320 0.000 0.000 0.255 68 K C -1.804 174.561 176.600 -0.392 0.000 0.942 68 K CA -0.588 55.569 56.287 -0.217 0.000 0.814 68 K CB 1.617 34.046 32.500 -0.119 0.000 1.122 68 K HN 0.280 nan 8.250 nan 0.000 0.425 69 Y N 2.616 122.818 120.300 -0.163 0.000 2.504 69 Y HA 0.278 4.828 4.550 0.000 0.000 0.339 69 Y C 0.328 176.255 175.900 0.045 0.000 0.974 69 Y CA -0.819 57.182 58.100 -0.165 0.000 1.232 69 Y CB 0.820 38.948 38.460 -0.554 0.000 1.108 69 Y HN 0.141 nan 8.280 nan 0.000 0.509 70 R N 2.272 122.856 120.500 0.140 0.000 2.216 70 R HA 0.187 4.527 4.340 0.000 0.000 0.332 70 R C -0.333 175.982 176.300 0.025 0.000 1.056 70 R CA -0.385 55.774 56.100 0.098 0.000 0.901 70 R CB 0.979 31.269 30.300 -0.017 0.000 1.039 70 R HN 0.738 nan 8.270 nan 0.000 0.456 71 C N 2.954 122.230 119.300 -0.041 0.000 2.653 71 C HA 0.208 4.668 4.460 0.000 0.000 0.421 71 C C 2.151 176.962 174.990 -0.297 0.000 1.334 71 C CA -0.102 58.630 59.018 -0.476 0.000 1.885 71 C CB -0.134 27.469 27.740 -0.228 0.000 2.645 71 C HN 0.959 nan 8.230 nan 0.000 0.601 72 G N 2.831 111.422 108.800 -0.348 0.000 2.402 72 G HA2 -0.145 3.815 3.960 0.000 0.000 0.216 72 G HA3 -0.145 3.815 3.960 0.000 0.000 0.216 72 G C 1.448 176.272 174.900 -0.126 0.000 1.162 72 G CA 1.056 46.045 45.100 -0.185 0.000 0.777 72 G HN 0.903 nan 8.290 nan 0.000 0.539 73 E N -0.309 119.815 120.200 -0.126 0.000 2.011 73 E HA -0.112 4.238 4.350 0.000 0.000 0.191 73 E C 2.736 179.296 176.600 -0.068 0.000 0.980 73 E CA 1.311 57.663 56.400 -0.080 0.000 0.814 73 E CB -0.234 29.427 29.700 -0.065 0.000 0.775 73 E HN 0.452 nan 8.360 nan 0.000 0.454 74 C N -0.462 118.798 119.300 -0.067 0.000 2.456 74 C HA 0.345 4.805 4.460 0.000 0.000 0.279 74 C C 1.972 176.930 174.990 -0.054 0.000 1.427 74 C CA 0.434 59.422 59.018 -0.050 0.000 1.778 74 C CB -1.020 26.700 27.740 -0.034 0.000 1.842 74 C HN 0.708 nan 8.230 nan 0.000 0.531 75 G N 0.548 109.311 108.800 -0.063 0.000 2.184 75 G HA2 -0.265 3.695 3.960 0.000 0.000 0.264 75 G HA3 -0.265 3.695 3.960 0.000 0.000 0.264 75 G C 0.004 174.884 174.900 -0.034 0.000 0.975 75 G CA 0.563 45.631 45.100 -0.053 0.000 0.642 75 G HN 0.750 nan 8.290 nan 0.000 0.536 76 K N 0.987 121.370 120.400 -0.028 0.000 2.276 76 K HA 0.633 4.953 4.320 0.000 0.000 0.283 76 K C 0.698 177.370 176.600 0.121 0.000 1.044 76 K CA 0.181 56.442 56.287 -0.043 0.000 0.944 76 K CB 1.433 33.784 32.500 -0.248 0.000 1.012 76 K HN 0.439 nan 8.250 nan 0.000 0.472 77 A N 3.154 126.049 122.820 0.125 0.000 2.271 77 A HA 0.338 4.658 4.320 0.000 0.000 0.288 77 A C -0.417 177.410 177.584 0.406 0.000 1.094 77 A CA -0.398 51.776 52.037 0.229 0.000 0.828 77 A CB 0.389 19.454 19.000 0.109 0.000 1.091 77 A HN 0.964 nan 8.150 nan 0.000 0.493 78 H N -0.747 118.498 119.070 0.290 0.000 3.012 78 H HA 0.629 5.185 4.556 0.000 0.000 0.367 78 H C -2.077 173.409 175.328 0.264 0.000 1.211 78 H CA -0.907 55.291 56.048 0.250 0.000 1.139 78 H CB 0.560 30.391 29.762 0.115 0.000 1.838 78 H HN 0.495 nan 8.280 nan 0.000 0.550 79 L N 1.998 123.330 121.223 0.181 0.000 2.344 79 L HA 0.658 4.998 4.340 0.000 0.000 0.272 79 L C 0.387 177.365 176.870 0.179 0.000 1.035 79 L CA -0.853 54.086 54.840 0.166 0.000 0.807 79 L CB 1.590 43.734 42.059 0.143 0.000 1.237 79 L HN 0.530 nan 8.230 nan 0.000 0.442 80 R N 0.024 120.650 120.500 0.209 0.000 2.867 80 R HA 0.317 4.657 4.340 0.000 0.000 0.268 80 R C -1.012 175.406 176.300 0.197 0.000 1.014 80 R CA -0.993 55.203 56.100 0.161 0.000 0.946 80 R CB 2.090 32.425 30.300 0.057 0.000 1.208 80 R HN 0.542 nan 8.270 nan 0.000 0.477 81 E N 0.617 120.918 120.200 0.168 0.000 2.376 81 E HA 0.098 4.448 4.350 0.000 0.000 0.266 81 E C -0.202 176.558 176.600 0.267 0.000 1.009 81 E CA -0.053 56.449 56.400 0.170 0.000 0.902 81 E CB 0.794 30.576 29.700 0.136 0.000 0.972 81 E HN 0.690 nan 8.360 nan 0.000 0.439 82 G N 3.599 112.514 108.800 0.192 0.000 2.563 82 G HA2 0.386 4.346 3.960 0.000 0.000 0.283 82 G HA3 0.386 4.346 3.960 0.000 0.000 0.283 82 G C -1.311 173.749 174.900 0.266 0.000 1.309 82 G CA -0.449 44.734 45.100 0.138 0.000 1.022 82 G HN 0.717 nan 8.290 nan 0.000 0.501 83 W N -1.321 120.002 121.300 0.038 0.000 3.425 83 W HA 0.611 5.271 4.660 0.000 0.000 0.318 83 W C -0.354 176.172 176.519 0.012 0.000 1.201 83 W CA -1.601 55.757 57.345 0.022 0.000 1.212 83 W CB 0.860 30.331 29.460 0.019 0.000 1.355 83 W HN 0.521 nan 8.180 nan 0.000 0.515 84 R N 2.684 123.234 120.500 0.084 0.000 2.501 84 R HA 0.333 4.673 4.340 0.000 0.000 0.319 84 R C -0.216 176.097 176.300 0.022 0.000 0.913 84 R CA 1.079 57.188 56.100 0.014 0.000 1.104 84 R CB -0.047 30.288 30.300 0.058 0.000 0.901 84 R HN 0.618 nan 8.270 nan 0.000 0.407 85 A N 2.299 125.065 122.820 -0.090 0.000 2.429 85 A HA 0.458 4.778 4.320 0.000 0.000 0.289 85 A C 0.902 178.449 177.584 -0.062 0.000 1.043 85 A CA -0.360 51.644 52.037 -0.056 0.000 0.722 85 A CB 1.682 20.593 19.000 -0.147 0.000 1.243 85 A HN 0.724 nan 8.150 nan 0.000 0.415 86 G N 1.192 109.978 108.800 -0.022 0.000 2.514 86 G HA2 -0.041 3.919 3.960 0.000 0.000 0.217 86 G HA3 -0.041 3.919 3.960 0.000 0.000 0.217 86 G C 0.854 175.729 174.900 -0.043 0.000 1.198 86 G CA 1.356 46.440 45.100 -0.026 0.000 0.780 86 G HN 0.828 nan 8.290 nan 0.000 0.565 87 R N -1.461 119.012 120.500 -0.046 0.000 2.771 87 R HA 0.619 4.959 4.340 0.000 0.000 0.274 87 R C -2.188 174.059 176.300 -0.089 0.000 0.987 87 R CA -0.872 55.191 56.100 -0.061 0.000 0.908 87 R CB 1.745 32.020 30.300 -0.041 0.000 1.213 87 R HN 0.170 nan 8.270 nan 0.000 0.468 88 L N 2.044 123.187 121.223 -0.133 0.000 2.441 88 L HA 0.465 4.805 4.340 0.000 0.000 0.270 88 L C -1.479 175.216 176.870 -0.291 0.000 0.973 88 L CA -0.034 54.672 54.840 -0.224 0.000 0.842 88 L CB 1.943 43.821 42.059 -0.302 0.000 1.239 88 L HN 0.646 nan 8.230 nan 0.000 0.406 89 E N 4.304 124.330 120.200 -0.289 0.000 2.222 89 E HA 0.460 4.810 4.350 0.000 0.000 0.267 89 E C -1.384 175.036 176.600 -0.299 0.000 0.884 89 E CA -0.560 55.708 56.400 -0.220 0.000 0.764 89 E CB 1.892 31.552 29.700 -0.067 0.000 1.169 89 E HN 0.373 nan 8.360 nan 0.000 0.413 90 F N 1.300 121.271 119.950 0.035 0.000 2.375 90 F HA 0.218 4.745 4.527 0.000 0.000 0.333 90 F C 0.734 176.562 175.800 0.047 0.000 1.104 90 F CA -0.479 57.550 58.000 0.048 0.000 1.149 90 F CB 0.979 40.004 39.000 0.041 0.000 1.190 90 F HN 0.198 nan 8.300 nan 0.000 0.533 91 Q N 2.963 122.914 119.800 0.252 0.000 2.431 91 Q HA 0.334 4.674 4.340 0.000 0.000 0.249 91 Q C -0.681 175.411 176.000 0.154 0.000 1.025 91 Q CA -0.452 55.446 55.803 0.158 0.000 0.835 91 Q CB 1.300 30.108 28.738 0.117 0.000 1.207 91 Q HN 0.685 nan 8.270 nan 0.000 0.490 92 E N 0.000 120.271 120.200 0.119 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 0.084 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