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 3gxw_1_B DATA FIRST_RESID 2 DATA SEQUENCE SHXHRVINHP YYFPFNGKQA EDYLRSKERG DFVIRQSSRG DDHLAITWKL DATA SEQUENCE DKDLFQHVDI QEXEKEXXXX XGKVLVVEGQ RYHDLDQIIV EYLQNKIRL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.601 174.600 0.001 0.000 1.055 2 S CA 0.000 58.214 58.200 0.023 0.000 1.107 2 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 6 R N 1.229 121.719 120.500 -0.016 0.000 2.148 6 R HA -0.038 4.302 4.340 -0.000 0.000 0.227 6 R C 2.116 178.395 176.300 -0.036 0.000 1.103 6 R CA 1.234 57.312 56.100 -0.037 0.000 0.983 6 R CB 0.023 30.316 30.300 -0.013 0.000 0.874 6 R HN 0.084 nan 8.270 nan 0.000 0.451 7 V N 2.209 122.080 119.914 -0.072 0.000 2.407 7 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 7 V C 2.010 177.879 176.094 -0.375 0.000 1.055 7 V CA 1.855 64.065 62.300 -0.150 0.000 1.049 7 V CB -0.256 31.449 31.823 -0.198 0.000 0.662 7 V HN 0.371 nan 8.190 nan 0.000 0.455 8 I N -0.525 119.721 120.570 -0.541 0.000 2.657 8 I HA -0.183 3.987 4.170 -0.000 0.000 0.261 8 I C 1.608 177.618 176.117 -0.178 0.000 1.212 8 I CA 2.132 63.044 61.300 -0.647 0.000 1.453 8 I CB -1.115 36.663 38.000 -0.370 0.000 1.092 8 I HN 0.349 nan 8.210 nan 0.000 0.452 9 N N -0.985 117.649 118.700 -0.111 0.000 2.280 9 N HA 0.003 4.743 4.740 -0.000 0.000 0.192 9 N C 0.358 175.851 175.510 -0.029 0.000 1.109 9 N CA -0.106 52.910 53.050 -0.057 0.000 0.855 9 N CB -0.039 38.410 38.487 -0.063 0.000 0.974 9 N HN 0.370 nan 8.380 nan 0.000 0.482 10 H N 1.442 120.486 119.070 -0.045 0.000 2.683 10 H HA 0.088 4.644 4.556 -0.000 0.000 0.339 10 H C -1.644 173.672 175.328 -0.020 0.000 1.081 10 H CA -1.415 54.639 56.048 0.010 0.000 1.432 10 H CB 1.477 31.278 29.762 0.066 0.000 1.462 10 H HN -0.025 nan 8.280 nan 0.000 0.557 11 P HA -0.161 nan 4.420 nan 0.000 0.217 11 P C 0.532 177.757 177.300 -0.124 0.000 1.148 11 P CA 1.407 64.437 63.100 -0.116 0.000 0.828 11 P CB -0.042 31.571 31.700 -0.145 0.000 0.783 12 Y N -3.604 116.888 120.300 0.320 0.000 2.490 12 Y HA 0.078 4.628 4.550 0.000 0.000 0.281 12 Y C 0.893 176.845 175.900 0.086 0.000 1.174 12 Y CA -0.182 58.023 58.100 0.176 0.000 1.295 12 Y CB -0.524 38.035 38.460 0.166 0.000 1.062 12 Y HN -0.052 nan 8.280 nan 0.000 0.522 13 Y N 0.367 120.604 120.300 -0.105 0.000 2.308 13 Y HA 0.456 5.006 4.550 -0.000 0.000 0.329 13 Y C -1.324 174.199 175.900 -0.627 0.000 1.111 13 Y CA -1.481 56.514 58.100 -0.175 0.000 1.179 13 Y CB 0.250 38.651 38.460 -0.099 0.000 1.201 13 Y HN -0.120 nan 8.280 nan 0.000 0.483 14 F N 6.630 125.892 119.950 -1.147 0.000 2.565 14 F HA 0.390 4.917 4.527 -0.000 0.000 0.313 14 F C -2.027 172.887 175.800 -1.477 0.000 1.091 14 F CA -2.286 54.913 58.000 -1.336 0.000 0.915 14 F CB 2.160 40.172 39.000 -1.647 0.000 1.208 14 F HN 0.399 nan 8.300 nan 0.000 0.453 15 P HA 0.082 nan 4.420 nan 0.000 0.237 15 P C -0.868 176.316 177.300 -0.193 0.000 1.723 15 P CA 0.381 63.211 63.100 -0.450 0.000 0.882 15 P CB -0.594 30.988 31.700 -0.197 0.000 1.810 16 F N 1.140 121.014 119.950 -0.127 0.000 2.450 16 F HA 0.362 4.889 4.527 -0.000 0.000 0.328 16 F C 1.221 176.991 175.800 -0.050 0.000 1.068 16 F CA -1.518 56.432 58.000 -0.083 0.000 1.007 16 F CB 0.216 39.147 39.000 -0.115 0.000 1.251 16 F HN -0.024 nan 8.300 nan 0.000 0.492 17 N N -0.807 118.003 118.700 0.182 0.000 2.530 17 N HA 0.447 5.187 4.740 -0.000 0.000 0.283 17 N C 0.949 176.499 175.510 0.067 0.000 1.238 17 N CA -0.304 52.796 53.050 0.084 0.000 0.971 17 N CB 0.061 38.569 38.487 0.035 0.000 1.195 17 N HN 0.599 nan 8.380 nan 0.000 0.583 18 G N -0.262 108.545 108.800 0.011 0.000 2.476 18 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.218 18 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.218 18 G C 1.228 176.119 174.900 -0.015 0.000 1.164 18 G CA 1.137 46.240 45.100 0.004 0.000 0.768 18 G HN 0.709 nan 8.290 nan 0.000 0.560 19 K N 0.107 120.466 120.400 -0.068 0.000 2.032 19 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 19 K C 2.671 179.169 176.600 -0.171 0.000 1.048 19 K CA 1.745 57.971 56.287 -0.103 0.000 0.927 19 K CB -0.197 32.256 32.500 -0.079 0.000 0.712 19 K HN 0.430 nan 8.250 nan 0.000 0.441 20 Q N -0.477 119.214 119.800 -0.183 0.000 2.167 20 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 20 Q C 2.081 177.748 176.000 -0.555 0.000 0.970 20 Q CA 1.231 56.805 55.803 -0.383 0.000 0.855 20 Q CB -0.069 28.434 28.738 -0.391 0.000 0.911 20 Q HN 0.412 nan 8.270 nan 0.000 0.438 21 A N 1.497 124.156 122.820 -0.270 0.000 1.898 21 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 21 A C 1.852 179.282 177.584 -0.256 0.000 1.181 21 A CA 1.422 53.382 52.037 -0.128 0.000 0.620 21 A CB -0.348 18.709 19.000 0.094 0.000 0.819 21 A HN 0.322 nan 8.150 nan 0.000 0.442 22 E N -0.033 119.907 120.200 -0.434 0.000 2.051 22 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 22 E C 1.500 177.734 176.600 -0.609 0.000 0.991 22 E CA 1.206 57.015 56.400 -0.985 0.000 0.799 22 E CB -0.286 28.799 29.700 -1.025 0.000 0.748 22 E HN 0.522 nan 8.360 nan 0.000 0.449 23 D N 0.291 120.479 120.400 -0.354 0.000 2.123 23 D HA -0.186 4.454 4.640 -0.000 0.000 0.196 23 D C 1.759 177.947 176.300 -0.187 0.000 0.992 23 D CA 0.965 54.835 54.000 -0.218 0.000 0.833 23 D CB -0.438 40.241 40.800 -0.202 0.000 0.954 23 D HN 0.218 nan 8.370 nan 0.000 0.455 24 Y N 1.154 121.221 120.300 -0.389 0.000 2.207 24 Y HA -0.130 4.420 4.550 -0.000 0.000 0.287 24 Y C 1.982 177.767 175.900 -0.193 0.000 1.156 24 Y CA 1.324 59.218 58.100 -0.343 0.000 1.182 24 Y CB -0.262 37.900 38.460 -0.496 0.000 0.979 24 Y HN -0.074 nan 8.280 nan 0.000 0.521 25 L N -0.283 120.851 121.223 -0.148 0.000 2.492 25 L HA 0.003 4.343 4.340 -0.000 0.000 0.223 25 L C 2.331 179.238 176.870 0.062 0.000 1.132 25 L CA 0.342 55.147 54.840 -0.060 0.000 0.850 25 L CB -0.353 41.799 42.059 0.155 0.000 0.966 25 L HN 0.099 nan 8.230 nan 0.000 0.454 26 R N 0.300 120.833 120.500 0.055 0.000 2.103 26 R HA -0.166 4.174 4.340 -0.000 0.000 0.242 26 R C 2.384 178.701 176.300 0.028 0.000 1.142 26 R CA 1.880 58.059 56.100 0.132 0.000 0.960 26 R CB -0.409 29.942 30.300 0.085 0.000 0.858 26 R HN 0.440 nan 8.270 nan 0.000 0.439 27 S N 0.049 115.715 115.700 -0.057 0.000 2.558 27 S HA 0.091 4.561 4.470 -0.000 0.000 0.217 27 S C 0.590 175.146 174.600 -0.072 0.000 0.975 27 S CA -0.033 58.126 58.200 -0.068 0.000 0.912 27 S CB 0.219 63.360 63.200 -0.098 0.000 0.776 27 S HN -0.024 nan 8.310 nan 0.000 0.526 28 K N 2.029 122.380 120.400 -0.082 0.000 2.117 28 K HA 0.369 4.689 4.320 -0.000 0.000 0.240 28 K C 0.193 176.804 176.600 0.018 0.000 1.031 28 K CA -0.168 56.086 56.287 -0.055 0.000 0.909 28 K CB 0.377 32.831 32.500 -0.077 0.000 1.097 28 K HN 0.423 nan 8.250 nan 0.000 0.492 29 E N 1.223 121.449 120.200 0.042 0.000 2.349 29 E HA 0.135 4.485 4.350 -0.000 0.000 0.262 29 E C -0.295 176.374 176.600 0.114 0.000 1.088 29 E CA -0.501 55.938 56.400 0.065 0.000 0.899 29 E CB 0.686 30.425 29.700 0.065 0.000 1.044 29 E HN 0.174 nan 8.360 nan 0.000 0.420 30 R N 0.532 121.096 120.500 0.107 0.000 2.583 30 R HA 0.066 4.406 4.340 -0.000 0.000 0.274 30 R C 0.980 177.423 176.300 0.239 0.000 0.998 30 R CA 1.094 57.287 56.100 0.155 0.000 1.081 30 R CB 0.014 30.384 30.300 0.116 0.000 0.940 30 R HN 0.943 nan 8.270 nan 0.000 0.413 31 G N 1.603 110.641 108.800 0.397 0.000 2.258 31 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.233 31 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.233 31 G C 0.067 175.267 174.900 0.500 0.000 1.006 31 G CA 0.104 45.467 45.100 0.437 0.000 0.620 31 G HN 0.642 nan 8.290 nan 0.000 0.511 32 D N 0.903 121.544 120.400 0.402 0.000 2.423 32 D HA 0.536 5.176 4.640 -0.000 0.000 0.238 32 D C 0.492 177.112 176.300 0.533 0.000 1.142 32 D CA 0.795 55.011 54.000 0.361 0.000 0.884 32 D CB 0.212 41.135 40.800 0.206 0.000 1.199 32 D HN 0.619 nan 8.370 nan 0.000 0.438 33 F N 0.025 120.211 119.950 0.393 0.000 2.745 33 F HA 0.626 5.152 4.527 -0.000 0.000 0.316 33 F C -1.272 174.788 175.800 0.433 0.000 1.155 33 F CA -1.147 57.083 58.000 0.383 0.000 0.937 33 F CB 0.851 40.035 39.000 0.307 0.000 1.361 33 F HN 0.150 nan 8.300 nan 0.000 0.472 34 V N -0.206 120.037 119.914 0.548 0.000 3.114 34 V HA 0.733 4.853 4.120 -0.000 0.000 0.308 34 V C -1.472 174.884 176.094 0.435 0.000 1.168 34 V CA -0.929 61.651 62.300 0.467 0.000 1.015 34 V CB 1.929 33.899 31.823 0.245 0.000 1.050 34 V HN 0.878 nan 8.190 nan 0.000 0.433 35 I N 3.045 123.839 120.570 0.373 0.000 2.460 35 I HA 0.775 4.945 4.170 -0.000 0.000 0.298 35 I C 0.221 176.452 176.117 0.191 0.000 0.989 35 I CA -0.284 61.181 61.300 0.275 0.000 1.173 35 I CB 1.647 39.817 38.000 0.283 0.000 1.338 35 I HN 1.102 nan 8.210 nan 0.000 0.456 36 R N 3.247 123.864 120.500 0.196 0.000 2.766 36 R HA 0.521 4.861 4.340 -0.000 0.000 0.270 36 R C -1.011 175.435 176.300 0.244 0.000 1.035 36 R CA -0.974 55.200 56.100 0.125 0.000 0.911 36 R CB 1.227 31.567 30.300 0.067 0.000 1.243 36 R HN 0.315 nan 8.270 nan 0.000 0.460 37 Q N 0.708 120.649 119.800 0.234 0.000 2.492 37 Q HA 0.264 4.604 4.340 -0.000 0.000 0.238 37 Q C -0.525 175.556 176.000 0.136 0.000 1.045 37 Q CA 0.163 56.085 55.803 0.197 0.000 0.934 37 Q CB 1.226 30.066 28.738 0.169 0.000 1.276 37 Q HN 0.622 nan 8.270 nan 0.000 0.521 38 S N -0.850 114.921 115.700 0.117 0.000 2.572 38 S HA 0.212 4.682 4.470 -0.000 0.000 0.274 38 S C 0.233 174.863 174.600 0.050 0.000 1.150 38 S CA -0.250 57.998 58.200 0.081 0.000 0.944 38 S CB 0.850 64.108 63.200 0.097 0.000 1.071 38 S HN 0.542 nan 8.310 nan 0.000 0.479 39 S N 4.140 119.847 115.700 0.012 0.000 2.595 39 S HA 0.045 4.515 4.470 -0.000 0.000 0.235 39 S C 1.493 176.060 174.600 -0.054 0.000 0.974 39 S CA -0.088 58.107 58.200 -0.008 0.000 0.942 39 S CB -0.255 62.937 63.200 -0.015 0.000 0.766 39 S HN 0.647 nan 8.310 nan 0.000 0.536 40 R N 1.556 121.985 120.500 -0.119 0.000 2.189 40 R HA 0.237 4.577 4.340 -0.000 0.000 0.223 40 R C 1.226 177.353 176.300 -0.289 0.000 1.092 40 R CA 0.874 56.776 56.100 -0.331 0.000 0.989 40 R CB -0.786 29.108 30.300 -0.675 0.000 0.876 40 R HN 0.635 nan 8.270 nan 0.000 0.457 41 G N -0.688 108.104 108.800 -0.013 0.000 2.336 41 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.300 41 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.300 41 G C -0.699 174.314 174.900 0.188 0.000 1.375 41 G CA -0.529 44.666 45.100 0.159 0.000 0.885 41 G HN -0.127 nan 8.290 nan 0.000 0.599 42 D N -0.191 120.289 120.400 0.134 0.000 2.219 42 D HA -0.018 4.622 4.640 -0.000 0.000 0.205 42 D C 1.492 177.835 176.300 0.071 0.000 0.970 42 D CA 1.852 55.906 54.000 0.091 0.000 0.851 42 D CB 0.075 40.912 40.800 0.062 0.000 0.943 42 D HN 0.593 nan 8.370 nan 0.000 0.488 43 D N -1.083 119.347 120.400 0.051 0.000 2.615 43 D HA 0.018 4.658 4.640 -0.000 0.000 0.236 43 D C 0.138 176.334 176.300 -0.174 0.000 1.233 43 D CA -0.250 53.710 54.000 -0.068 0.000 0.829 43 D CB -0.196 40.529 40.800 -0.126 0.000 1.024 43 D HN 0.104 nan 8.370 nan 0.000 0.490 44 H N -0.105 118.976 119.070 0.019 0.000 2.622 44 H HA 0.595 5.151 4.556 -0.000 0.000 0.363 44 H C -0.393 174.960 175.328 0.041 0.000 1.151 44 H CA -0.692 55.372 56.048 0.026 0.000 1.184 44 H CB 2.179 31.959 29.762 0.029 0.000 1.643 44 H HN -0.013 nan 8.280 nan 0.000 0.531 45 L N 0.513 121.837 121.223 0.169 0.000 2.301 45 L HA 0.775 5.115 4.340 -0.000 0.000 0.249 45 L C -0.603 176.347 176.870 0.134 0.000 1.069 45 L CA -1.087 53.837 54.840 0.139 0.000 0.865 45 L CB 2.227 44.345 42.059 0.100 0.000 1.467 45 L HN 0.629 nan 8.230 nan 0.000 0.419 46 A N 0.698 123.597 122.820 0.131 0.000 2.515 46 A HA 0.825 5.145 4.320 -0.000 0.000 0.298 46 A C -1.361 176.290 177.584 0.112 0.000 1.059 46 A CA -0.402 51.708 52.037 0.122 0.000 0.698 46 A CB 1.480 20.569 19.000 0.148 0.000 1.289 46 A HN 0.533 nan 8.150 nan 0.000 0.404 47 I N 1.504 122.112 120.570 0.064 0.000 2.378 47 I HA 0.414 4.584 4.170 -0.000 0.000 0.291 47 I C -0.291 175.917 176.117 0.152 0.000 0.992 47 I CA -0.242 61.078 61.300 0.033 0.000 1.154 47 I CB 2.171 39.986 38.000 -0.308 0.000 1.315 47 I HN 0.556 nan 8.210 nan 0.000 0.448 48 T N 6.245 120.928 114.554 0.215 0.000 2.786 48 T HA 0.478 4.828 4.350 -0.000 0.000 0.283 48 T C -0.955 173.931 174.700 0.311 0.000 0.992 48 T CA -0.492 61.666 62.100 0.097 0.000 0.954 48 T CB 0.663 69.564 68.868 0.056 0.000 0.934 48 T HN 0.594 nan 8.240 nan 0.000 0.440 49 W N 2.332 123.680 121.300 0.080 0.000 3.031 49 W HA 0.627 5.287 4.660 -0.000 0.000 0.337 49 W C -1.306 175.373 176.519 0.267 0.000 1.187 49 W CA -1.423 56.066 57.345 0.239 0.000 1.166 49 W CB 1.261 30.878 29.460 0.262 0.000 1.437 49 W HN 0.465 nan 8.180 nan 0.000 0.551 50 K N 2.362 123.040 120.400 0.464 0.000 2.262 50 K HA 0.224 4.544 4.320 -0.000 0.000 0.282 50 K C 0.327 176.945 176.600 0.030 0.000 1.066 50 K CA -0.417 55.981 56.287 0.185 0.000 0.901 50 K CB 1.172 33.833 32.500 0.269 0.000 1.089 50 K HN 0.475 nan 8.250 nan 0.000 0.476 51 L N 3.752 124.755 121.223 -0.367 0.000 2.202 51 L HA 0.258 4.598 4.340 -0.000 0.000 0.205 51 L C -0.142 176.649 176.870 -0.133 0.000 1.083 51 L CA 1.565 56.243 54.840 -0.270 0.000 0.790 51 L CB 0.165 41.935 42.059 -0.481 0.000 0.942 51 L HN 0.740 nan 8.230 nan 0.000 0.452 52 D N -1.801 118.448 120.400 -0.253 0.000 2.768 52 D HA 0.133 4.772 4.640 -0.000 0.000 0.327 52 D C -1.240 174.885 176.300 -0.292 0.000 1.302 52 D CA -0.664 53.219 54.000 -0.196 0.000 0.897 52 D CB 1.490 42.195 40.800 -0.159 0.000 1.420 52 D HN -0.171 nan 8.370 nan 0.000 0.494 53 K N 0.997 121.280 120.400 -0.195 0.000 2.472 53 K HA -0.032 4.288 4.320 -0.000 0.000 0.280 53 K C -0.232 176.206 176.600 -0.270 0.000 1.028 53 K CA 0.548 56.725 56.287 -0.184 0.000 1.045 53 K CB 0.080 32.521 32.500 -0.099 0.000 0.902 53 K HN 0.482 nan 8.250 nan 0.000 0.478 54 D N 2.352 122.551 120.400 -0.334 0.000 2.737 54 D HA -0.222 4.418 4.640 -0.000 0.000 0.233 54 D C -1.545 174.456 176.300 -0.499 0.000 1.155 54 D CA 0.830 54.645 54.000 -0.309 0.000 0.667 54 D CB -0.575 40.186 40.800 -0.065 0.000 1.060 54 D HN 0.291 nan 8.370 nan 0.000 0.427 55 L N 1.197 121.868 121.223 -0.921 0.000 2.446 55 L HA 0.607 4.947 4.340 -0.000 0.000 0.268 55 L C -1.402 174.902 176.870 -0.944 0.000 0.975 55 L CA -0.580 53.869 54.840 -0.651 0.000 0.848 55 L CB 0.919 42.743 42.059 -0.391 0.000 1.225 55 L HN -0.014 nan 8.230 nan 0.000 0.410 56 F N 2.355 122.181 119.950 -0.207 0.000 2.579 56 F HA 0.733 5.260 4.527 0.000 0.000 0.324 56 F C 0.008 175.527 175.800 -0.469 0.000 1.058 56 F CA -0.676 57.114 58.000 -0.351 0.000 0.944 56 F CB 1.765 40.607 39.000 -0.264 0.000 1.245 56 F HN 0.292 nan 8.300 nan 0.000 0.477 57 Q N 1.165 120.627 119.800 -0.563 0.000 2.365 57 Q HA 0.384 4.724 4.340 -0.000 0.000 0.269 57 Q C -1.279 174.436 176.000 -0.476 0.000 1.061 57 Q CA -0.622 54.860 55.803 -0.535 0.000 0.816 57 Q CB 2.495 30.700 28.738 -0.888 0.000 1.325 57 Q HN 0.652 nan 8.270 nan 0.000 0.446 58 H N 0.747 119.823 119.070 0.010 0.000 2.646 58 H HA 0.455 5.011 4.556 0.000 0.000 0.328 58 H C -0.723 174.666 175.328 0.102 0.000 0.998 58 H CA -0.379 55.711 56.048 0.071 0.000 1.225 58 H CB 1.631 31.420 29.762 0.046 0.000 1.457 58 H HN 0.196 nan 8.280 nan 0.000 0.505 59 V N 3.047 123.082 119.914 0.201 0.000 2.513 59 V HA 0.058 4.178 4.120 -0.000 0.000 0.299 59 V C 0.309 176.466 176.094 0.106 0.000 1.035 59 V CA -0.848 61.545 62.300 0.154 0.000 0.889 59 V CB 2.179 34.083 31.823 0.135 0.000 0.988 59 V HN 0.699 nan 8.190 nan 0.000 0.440 60 D N 3.215 123.682 120.400 0.112 0.000 2.302 60 D HA 0.524 5.164 4.640 -0.000 0.000 0.248 60 D C -0.699 175.663 176.300 0.103 0.000 1.094 60 D CA 0.020 54.094 54.000 0.124 0.000 0.897 60 D CB 0.839 41.725 40.800 0.144 0.000 1.200 60 D HN 0.449 nan 8.370 nan 0.000 0.429 61 I N 2.654 123.291 120.570 0.112 0.000 2.498 61 I HA 0.289 4.459 4.170 -0.000 0.000 0.290 61 I C -0.658 175.476 176.117 0.028 0.000 1.032 61 I CA -0.780 60.549 61.300 0.049 0.000 1.073 61 I CB 1.959 39.958 38.000 -0.002 0.000 1.251 61 I HN 0.379 nan 8.210 nan 0.000 0.426 62 Q N 5.789 125.552 119.800 -0.062 0.000 2.347 62 Q HA 0.397 4.737 4.340 -0.000 0.000 0.271 62 Q C -1.316 174.575 176.000 -0.182 0.000 1.064 62 Q CA -0.552 55.085 55.803 -0.275 0.000 0.800 62 Q CB 2.997 31.509 28.738 -0.376 0.000 1.304 62 Q HN 0.721 nan 8.270 nan 0.000 0.438 66 K N 1.096 121.483 120.400 -0.023 0.000 3.200 66 K HA -0.151 4.169 4.320 -0.000 0.000 0.272 66 K C -0.590 176.005 176.600 -0.009 0.000 1.150 66 K CA 1.446 57.723 56.287 -0.016 0.000 0.801 66 K CB -1.939 30.550 32.500 -0.019 0.000 1.269 66 K HN 0.591 nan 8.250 nan 0.000 0.500 74 K N -0.557 119.821 120.400 -0.037 0.000 2.439 74 K HA 0.808 5.128 4.320 -0.000 0.000 0.260 74 K C -1.233 175.362 176.600 -0.008 0.000 1.032 74 K CA -0.981 55.279 56.287 -0.046 0.000 0.882 74 K CB 2.968 35.401 32.500 -0.113 0.000 1.420 74 K HN 0.516 nan 8.250 nan 0.000 0.455 75 V N 1.690 121.584 119.914 -0.033 0.000 2.960 75 V HA 0.549 4.669 4.120 -0.000 0.000 0.315 75 V C -1.493 174.575 176.094 -0.043 0.000 1.087 75 V CA -0.930 61.343 62.300 -0.046 0.000 0.982 75 V CB 1.733 33.494 31.823 -0.103 0.000 1.039 75 V HN 0.526 nan 8.190 nan 0.000 0.437 76 L N 4.915 126.135 121.223 -0.006 0.000 2.307 76 L HA 0.653 4.993 4.340 -0.000 0.000 0.284 76 L C -0.911 176.015 176.870 0.093 0.000 1.023 76 L CA -0.799 54.056 54.840 0.026 0.000 0.810 76 L CB 1.909 43.993 42.059 0.042 0.000 1.231 76 L HN 0.389 nan 8.230 nan 0.000 0.423 77 V N 4.083 124.032 119.914 0.058 0.000 2.448 77 V HA 0.526 4.646 4.120 -0.000 0.000 0.295 77 V C -0.285 175.882 176.094 0.121 0.000 1.025 77 V CA -0.584 61.771 62.300 0.091 0.000 0.859 77 V CB 2.121 33.958 31.823 0.022 0.000 0.988 77 V HN 0.440 nan 8.190 nan 0.000 0.431 78 V N 3.673 123.715 119.914 0.212 0.000 2.623 78 V HA 0.530 4.650 4.120 -0.000 0.000 0.304 78 V C 0.125 176.338 176.094 0.198 0.000 1.054 78 V CA -0.705 61.701 62.300 0.177 0.000 0.882 78 V CB 1.703 33.602 31.823 0.125 0.000 1.002 78 V HN 0.910 nan 8.190 nan 0.000 0.424 79 E N 3.285 123.573 120.200 0.147 0.000 2.440 79 E HA -0.295 4.055 4.350 -0.000 0.000 0.246 79 E C 1.340 177.993 176.600 0.089 0.000 1.165 79 E CA 1.232 57.706 56.400 0.123 0.000 0.726 79 E CB -1.302 28.479 29.700 0.136 0.000 1.271 79 E HN 1.703 nan 8.360 nan 0.000 0.397 80 G N -0.878 107.967 108.800 0.074 0.000 2.234 80 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.260 80 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.260 80 G C 0.225 175.126 174.900 0.002 0.000 0.987 80 G CA 0.675 45.796 45.100 0.035 0.000 0.625 80 G HN 0.249 nan 8.290 nan 0.000 0.532 81 Q N 0.394 120.203 119.800 0.015 0.000 2.235 81 Q HA 0.543 4.883 4.340 -0.000 0.000 0.250 81 Q C 0.519 176.393 176.000 -0.210 0.000 0.909 81 Q CA -0.300 55.429 55.803 -0.124 0.000 0.910 81 Q CB 1.051 29.691 28.738 -0.164 0.000 1.223 81 Q HN 0.534 nan 8.270 nan 0.000 0.432 82 R N 1.817 122.097 120.500 -0.367 0.000 2.312 82 R HA 0.437 4.777 4.340 -0.000 0.000 0.311 82 R C -0.813 175.107 176.300 -0.633 0.000 1.004 82 R CA -0.249 55.641 56.100 -0.349 0.000 0.902 82 R CB 0.782 30.919 30.300 -0.271 0.000 1.073 82 R HN 0.467 nan 8.270 nan 0.000 0.457 83 Y N 0.612 120.788 120.300 -0.208 0.000 2.446 83 Y HA 0.252 4.802 4.550 -0.000 0.000 0.345 83 Y C 1.111 176.866 175.900 -0.242 0.000 0.984 83 Y CA -0.802 57.182 58.100 -0.195 0.000 1.058 83 Y CB 1.642 40.054 38.460 -0.080 0.000 1.220 83 Y HN 0.575 nan 8.280 nan 0.000 0.455 84 H N 0.234 119.380 119.070 0.127 0.000 2.525 84 H HA 0.086 4.642 4.556 -0.000 0.000 0.275 84 H C -0.516 174.860 175.328 0.079 0.000 0.984 84 H CA 0.799 56.890 56.048 0.071 0.000 1.264 84 H CB 0.628 30.415 29.762 0.041 0.000 1.432 84 H HN 0.655 nan 8.280 nan 0.000 0.549 85 D N -0.655 119.868 120.400 0.204 0.000 2.857 85 D HA 0.095 4.735 4.640 -0.000 0.000 0.227 85 D C 0.784 177.138 176.300 0.089 0.000 1.192 85 D CA -0.555 53.528 54.000 0.138 0.000 0.857 85 D CB 1.788 42.668 40.800 0.132 0.000 1.645 85 D HN -0.162 nan 8.370 nan 0.000 0.482 86 L N 2.758 124.014 121.223 0.055 0.000 2.079 86 L HA -0.076 4.263 4.340 -0.000 0.000 0.210 86 L C 1.180 178.027 176.870 -0.039 0.000 1.081 86 L CA 2.022 56.850 54.840 -0.020 0.000 0.752 86 L CB -0.509 41.542 42.059 -0.014 0.000 0.896 86 L HN 0.542 nan 8.230 nan 0.000 0.433 87 D N -0.644 119.795 120.400 0.066 0.000 2.190 87 D HA -0.236 4.404 4.640 -0.000 0.000 0.200 87 D C 2.137 178.461 176.300 0.039 0.000 0.992 87 D CA 1.390 55.453 54.000 0.105 0.000 0.854 87 D CB -0.084 40.809 40.800 0.156 0.000 0.936 87 D HN 0.601 nan 8.370 nan 0.000 0.462 88 Q N -0.060 119.761 119.800 0.034 0.000 2.124 88 Q HA -0.069 4.271 4.340 -0.000 0.000 0.202 88 Q C 2.453 178.377 176.000 -0.127 0.000 0.977 88 Q CA 0.679 56.506 55.803 0.040 0.000 0.850 88 Q CB 0.046 28.908 28.738 0.207 0.000 0.901 88 Q HN 0.366 nan 8.270 nan 0.000 0.429 89 I N 0.493 120.877 120.570 -0.309 0.000 2.252 89 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 89 I C 1.999 177.990 176.117 -0.210 0.000 1.102 89 I CA 0.674 61.707 61.300 -0.444 0.000 1.385 89 I CB -0.234 37.479 38.000 -0.478 0.000 1.064 89 I HN 0.223 nan 8.210 nan 0.000 0.414 90 I N 0.288 120.766 120.570 -0.154 0.000 2.208 90 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 90 I C 2.676 178.776 176.117 -0.029 0.000 1.097 90 I CA 1.468 62.722 61.300 -0.076 0.000 1.363 90 I CB -1.195 36.778 38.000 -0.046 0.000 1.051 90 I HN 0.076 nan 8.210 nan 0.000 0.413 91 V N 1.011 120.910 119.914 -0.026 0.000 2.287 91 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 91 V C 2.634 178.683 176.094 -0.075 0.000 1.053 91 V CA 1.670 63.962 62.300 -0.014 0.000 1.027 91 V CB -0.571 31.258 31.823 0.010 0.000 0.646 91 V HN 0.383 nan 8.190 nan 0.000 0.447 92 E N -0.503 119.622 120.200 -0.125 0.000 2.070 92 E HA -0.241 4.109 4.350 -0.000 0.000 0.197 92 E C 2.084 178.399 176.600 -0.475 0.000 1.004 92 E CA 1.828 58.079 56.400 -0.248 0.000 0.805 92 E CB -0.389 29.161 29.700 -0.251 0.000 0.744 92 E HN 0.751 nan 8.360 nan 0.000 0.451 93 Y N 0.358 120.369 120.300 -0.481 0.000 2.516 93 Y HA 0.019 4.570 4.550 0.001 0.000 0.291 93 Y C 2.292 177.978 175.900 -0.358 0.000 1.131 93 Y CA 0.344 58.020 58.100 -0.708 0.000 1.281 93 Y CB -0.114 37.478 38.460 -1.446 0.000 1.013 93 Y HN -0.028 nan 8.280 nan 0.000 0.554 94 L N -0.687 120.523 121.223 -0.021 0.000 2.179 94 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 94 L C 2.275 179.141 176.870 -0.008 0.000 1.096 94 L CA 0.801 55.715 54.840 0.124 0.000 0.779 94 L CB -0.307 41.825 42.059 0.121 0.000 0.922 94 L HN 0.207 nan 8.230 nan 0.000 0.443 95 Q N -0.203 119.539 119.800 -0.097 0.000 2.124 95 Q HA -0.231 4.109 4.340 -0.000 0.000 0.202 95 Q C 1.823 177.728 176.000 -0.157 0.000 0.977 95 Q CA 1.736 57.472 55.803 -0.112 0.000 0.850 95 Q CB -0.447 28.209 28.738 -0.138 0.000 0.901 95 Q HN 0.502 nan 8.270 nan 0.000 0.429 96 N N 1.284 119.814 118.700 -0.283 0.000 2.142 96 N HA -0.176 4.564 4.740 -0.000 0.000 0.186 96 N C 1.668 177.062 175.510 -0.194 0.000 1.023 96 N CA 1.525 54.366 53.050 -0.348 0.000 0.852 96 N CB -0.024 38.046 38.487 -0.695 0.000 0.998 96 N HN 0.125 nan 8.380 nan 0.000 0.424 97 K N 0.202 120.542 120.400 -0.100 0.000 2.026 97 K HA -0.048 4.272 4.320 -0.000 0.000 0.208 97 K C 1.966 178.587 176.600 0.035 0.000 1.048 97 K CA 1.309 57.619 56.287 0.039 0.000 0.929 97 K CB -0.208 32.384 32.500 0.154 0.000 0.713 97 K HN 0.234 nan 8.250 nan 0.000 0.439 98 I N 1.056 121.636 120.570 0.017 0.000 2.208 98 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 98 I C 2.238 178.358 176.117 0.005 0.000 1.097 98 I CA 1.341 62.651 61.300 0.017 0.000 1.363 98 I CB -0.197 37.808 38.000 0.008 0.000 1.051 98 I HN 0.177 nan 8.210 nan 0.000 0.413 99 R N 0.198 120.687 120.500 -0.018 0.000 2.280 99 R HA 0.106 4.446 4.340 -0.000 0.000 0.207 99 R C 0.788 177.091 176.300 0.004 0.000 1.043 99 R CA 0.341 56.431 56.100 -0.016 0.000 1.006 99 R CB -0.086 30.189 30.300 -0.042 0.000 0.885 99 R HN 0.327 nan 8.270 nan 0.000 0.467 100 L N 0.000 121.236 121.223 0.021 0.000 2.949 100 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 100 L CA 0.000 54.871 54.840 0.051 0.000 0.813 100 L CB 0.000 42.117 42.059 0.096 0.000 0.961 100 L HN 0.000 nan 8.230 nan 0.000 0.502