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 2omx_1_B DATA FIRST_RESID -2 DATA SEQUENCE PLGSWVIPPI SCPENEKGPF PKNLVQIKSN KDKEGKVFYS ITGQGADTPP DATA SEQUENCE VGVFIIERET GWLKVTEPLD RERIATYTLF SHAVSSNGNA VEDPMEILIT DATA SEQUENCE VTDQNDN 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 P HA 0.000 nan 4.420 nan 0.000 0.216 -2 P C 0.000 177.385 177.300 0.142 0.000 1.155 -2 P CA 0.000 63.157 63.100 0.094 0.000 0.800 -2 P CB 0.000 31.758 31.700 0.096 0.000 0.726 -1 L N 1.716 123.016 121.223 0.129 0.000 2.131 -1 L HA 0.301 4.679 4.340 0.064 0.000 0.206 -1 L C 1.433 178.448 176.870 0.243 0.000 1.087 -1 L CA 2.919 57.865 54.840 0.178 0.000 0.767 -1 L CB -1.059 41.067 42.059 0.111 0.000 0.917 -1 L HN 1.002 nan 8.230 nan 0.000 0.441 0 G N -0.548 108.332 108.800 0.134 0.000 2.634 0 G HA2 -0.403 3.596 3.960 0.064 0.000 0.309 0 G HA3 -0.403 3.596 3.960 0.064 0.000 0.309 0 G C 0.731 175.634 174.900 0.005 0.000 1.265 0 G CA 0.436 45.564 45.100 0.046 0.000 0.998 0 G HN 0.384 nan 8.290 nan 0.000 0.551 1 S N 0.468 116.100 115.700 -0.113 0.000 2.601 1 S HA 0.299 4.807 4.470 0.064 0.000 0.244 1 S C 0.124 174.675 174.600 -0.081 0.000 1.001 1 S CA -0.235 57.902 58.200 -0.104 0.000 0.984 1 S CB -0.025 63.088 63.200 -0.146 0.000 0.842 1 S HN 0.390 nan 8.310 nan 0.000 0.474 2 W N 1.495 122.799 121.300 0.007 0.000 2.181 2 W HA 0.345 5.039 4.660 0.057 0.000 0.335 2 W C -0.221 176.285 176.519 -0.021 0.000 1.310 2 W CA -0.402 56.944 57.345 0.001 0.000 1.226 2 W CB 0.543 30.002 29.460 -0.003 0.000 1.155 2 W HN -0.128 nan 8.180 nan 0.000 0.565 3 V N 5.845 125.916 119.914 0.261 0.000 2.409 3 V HA 0.449 4.607 4.120 0.064 0.000 0.290 3 V C -0.363 175.771 176.094 0.067 0.000 1.017 3 V CA -0.896 61.469 62.300 0.108 0.000 0.841 3 V CB 0.895 32.740 31.823 0.037 0.000 1.003 3 V HN 0.325 nan 8.190 nan 0.000 0.426 4 I N 6.347 126.925 120.570 0.013 0.000 2.512 4 I HA 0.480 4.688 4.170 0.064 0.000 0.287 4 I C -2.396 173.682 176.117 -0.065 0.000 1.069 4 I CA -1.559 59.707 61.300 -0.057 0.000 1.056 4 I CB 2.541 40.477 38.000 -0.107 0.000 1.229 4 I HN 0.465 nan 8.210 nan 0.000 0.429 5 P HA 0.355 nan 4.420 nan 0.000 0.274 5 P C -2.588 174.672 177.300 -0.067 0.000 1.237 5 P CA -1.306 61.759 63.100 -0.059 0.000 0.793 5 P CB -0.226 31.441 31.700 -0.055 0.000 0.977 6 P HA 0.210 nan 4.420 nan 0.000 0.272 6 P C -0.616 176.652 177.300 -0.054 0.000 1.223 6 P CA 0.303 63.369 63.100 -0.058 0.000 0.784 6 P CB 0.558 32.234 31.700 -0.040 0.000 0.923 7 I N 1.107 121.636 120.570 -0.068 0.000 2.410 7 I HA 0.266 4.474 4.170 0.064 0.000 0.286 7 I C 0.175 176.267 176.117 -0.042 0.000 1.009 7 I CA -0.250 61.011 61.300 -0.064 0.000 1.111 7 I CB 1.578 39.506 38.000 -0.120 0.000 1.262 7 I HN 0.174 nan 8.210 nan 0.000 0.443 8 S N 4.202 119.899 115.700 -0.004 0.000 2.600 8 S HA 0.638 5.146 4.470 0.064 0.000 0.300 8 S C -1.216 173.418 174.600 0.057 0.000 1.087 8 S CA -0.567 57.647 58.200 0.024 0.000 0.965 8 S CB 2.394 65.608 63.200 0.024 0.000 1.089 8 S HN 0.722 nan 8.310 nan 0.000 0.496 9 C N 3.273 122.626 119.300 0.088 0.000 2.607 9 C HA 0.590 5.088 4.460 0.064 0.000 0.350 9 C C -3.001 172.053 174.990 0.108 0.000 1.101 9 C CA -1.768 57.321 59.018 0.117 0.000 1.282 9 C CB 0.847 28.698 27.740 0.184 0.000 1.825 9 C HN 0.580 nan 8.230 nan 0.000 0.460 10 P HA 0.198 nan 4.420 nan 0.000 0.271 10 P C -0.582 176.772 177.300 0.091 0.000 1.218 10 P CA 0.285 63.431 63.100 0.076 0.000 0.780 10 P CB 0.463 32.198 31.700 0.058 0.000 0.901 11 E N 1.781 122.029 120.200 0.081 0.000 2.392 11 E HA 0.076 4.465 4.350 0.064 0.000 0.256 11 E C 0.126 176.770 176.600 0.073 0.000 1.145 11 E CA -0.593 55.855 56.400 0.080 0.000 0.929 11 E CB -0.118 29.621 29.700 0.066 0.000 0.998 11 E HN 0.257 nan 8.360 nan 0.000 0.442 12 N N 0.005 118.749 118.700 0.073 0.000 2.741 12 N HA -0.197 4.582 4.740 0.064 0.000 0.251 12 N C -1.179 174.390 175.510 0.099 0.000 1.112 12 N CA 1.101 54.194 53.050 0.071 0.000 0.750 12 N CB -1.101 37.415 38.487 0.049 0.000 1.119 12 N HN 0.686 nan 8.380 nan 0.000 0.561 13 E N 0.560 120.846 120.200 0.145 0.000 2.437 13 E HA -0.016 4.372 4.350 0.064 0.000 0.263 13 E C 0.408 177.124 176.600 0.195 0.000 1.030 13 E CA 0.372 56.868 56.400 0.160 0.000 0.934 13 E CB 0.622 30.450 29.700 0.213 0.000 0.943 13 E HN 0.193 nan 8.360 nan 0.000 0.444 14 K N 0.550 120.978 120.400 0.046 0.000 2.095 14 K HA 0.338 4.696 4.320 0.064 0.000 0.252 14 K C 0.349 176.770 176.600 -0.297 0.000 0.977 14 K CA -0.416 55.869 56.287 -0.004 0.000 0.900 14 K CB 1.210 33.700 32.500 -0.018 0.000 1.060 14 K HN 0.564 nan 8.250 nan 0.000 0.449 15 G N 1.565 110.155 108.800 -0.350 0.000 2.479 15 G HA2 0.171 4.169 3.960 0.064 0.000 0.275 15 G HA3 0.171 4.169 3.960 0.064 0.000 0.275 15 G C -2.184 172.437 174.900 -0.465 0.000 1.421 15 G CA -0.708 43.926 45.100 -0.776 0.000 1.059 15 G HN 0.531 nan 8.290 nan 0.000 0.535 16 P HA 0.386 nan 4.420 nan 0.000 0.278 16 P C -1.246 175.784 177.300 -0.449 0.000 1.238 16 P CA -0.272 62.655 63.100 -0.289 0.000 0.794 16 P CB 0.988 32.602 31.700 -0.142 0.000 0.955 17 F N 1.755 121.681 119.950 -0.039 0.000 2.440 17 F HA 0.448 5.008 4.527 0.056 0.000 0.328 17 F C -1.204 174.571 175.800 -0.041 0.000 1.070 17 F CA -1.800 56.173 58.000 -0.044 0.000 1.011 17 F CB -0.213 38.758 39.000 -0.050 0.000 1.226 17 F HN 0.246 nan 8.300 nan 0.000 0.491 18 P HA 0.219 nan 4.420 nan 0.000 0.274 18 P C -1.428 175.919 177.300 0.077 0.000 1.237 18 P CA -0.674 62.536 63.100 0.185 0.000 0.793 18 P CB 0.970 32.730 31.700 0.099 0.000 0.977 19 K N 1.593 122.056 120.400 0.104 0.000 2.292 19 K HA 0.245 4.603 4.320 0.064 0.000 0.257 19 K C -0.302 176.315 176.600 0.029 0.000 0.940 19 K CA -0.579 55.697 56.287 -0.018 0.000 0.811 19 K CB 0.954 33.413 32.500 -0.068 0.000 1.120 19 K HN 0.369 nan 8.250 nan 0.000 0.428 20 N N 4.172 122.844 118.700 -0.047 0.000 2.411 20 N HA -0.032 4.746 4.740 0.064 0.000 0.261 20 N C 0.660 176.246 175.510 0.127 0.000 1.248 20 N CA -0.065 52.995 53.050 0.017 0.000 0.885 20 N CB 0.709 39.025 38.487 -0.286 0.000 1.062 20 N HN 0.421 nan 8.380 nan 0.000 0.471 21 L N 2.330 123.686 121.223 0.223 0.000 2.327 21 L HA 0.220 4.598 4.340 0.064 0.000 0.192 21 L C 0.529 177.534 176.870 0.225 0.000 1.158 21 L CA 0.394 55.345 54.840 0.185 0.000 0.813 21 L CB -0.109 42.038 42.059 0.147 0.000 1.021 21 L HN 0.418 nan 8.230 nan 0.000 0.481 22 V N -3.070 116.973 119.914 0.215 0.000 3.147 22 V HA 0.404 4.562 4.120 0.064 0.000 0.306 22 V C -1.037 174.941 176.094 -0.193 0.000 1.209 22 V CA -0.870 61.467 62.300 0.061 0.000 1.023 22 V CB 1.862 33.652 31.823 -0.055 0.000 1.059 22 V HN 0.273 nan 8.190 nan 0.000 0.435 23 Q N 2.404 121.780 119.800 -0.707 0.000 2.360 23 Q HA 0.625 5.004 4.340 0.064 0.000 0.254 23 Q C -0.378 175.280 176.000 -0.570 0.000 0.975 23 Q CA -0.673 54.486 55.803 -1.074 0.000 0.912 23 Q CB 1.312 29.102 28.738 -1.578 0.000 1.212 23 Q HN 0.904 nan 8.270 nan 0.000 0.452 24 I N 0.826 121.112 120.570 -0.473 0.000 2.499 24 I HA 0.515 4.724 4.170 0.064 0.000 0.296 24 I C -1.062 174.804 176.117 -0.418 0.000 0.992 24 I CA -0.553 60.552 61.300 -0.325 0.000 1.297 24 I CB 1.136 39.014 38.000 -0.203 0.000 1.410 24 I HN 0.404 nan 8.210 nan 0.000 0.507 25 K N 3.915 124.244 120.400 -0.119 0.000 2.464 25 K HA 0.456 4.814 4.320 0.064 0.000 0.253 25 K C -1.227 175.471 176.600 0.163 0.000 0.933 25 K CA -0.769 55.494 56.287 -0.040 0.000 0.801 25 K CB 2.173 34.625 32.500 -0.079 0.000 1.271 25 K HN 0.705 nan 8.250 nan 0.000 0.430 26 S N 1.528 117.309 115.700 0.135 0.000 2.449 26 S HA 0.305 4.813 4.470 0.064 0.000 0.310 26 S C -0.795 173.748 174.600 -0.094 0.000 1.096 26 S CA -0.787 57.322 58.200 -0.152 0.000 1.095 26 S CB 0.400 63.360 63.200 -0.401 0.000 1.007 26 S HN 0.563 nan 8.310 nan 0.000 0.474 27 N N 3.816 122.455 118.700 -0.101 0.000 3.245 27 N HA 0.284 5.062 4.740 0.064 0.000 0.296 27 N C -0.166 175.289 175.510 -0.091 0.000 1.254 27 N CA -0.225 52.779 53.050 -0.075 0.000 1.190 27 N CB 0.431 38.890 38.487 -0.047 0.000 1.460 27 N HN 0.368 nan 8.380 nan 0.000 0.538 28 K N 0.173 120.507 120.400 -0.111 0.000 2.592 28 K HA 0.062 4.421 4.320 0.064 0.000 0.203 28 K C 0.320 176.866 176.600 -0.091 0.000 1.070 28 K CA 0.085 56.310 56.287 -0.105 0.000 1.062 28 K CB 0.709 33.126 32.500 -0.138 0.000 0.814 28 K HN 0.395 nan 8.250 nan 0.000 0.502 29 D N 0.223 120.577 120.400 -0.077 0.000 2.338 29 D HA -0.059 4.620 4.640 0.064 0.000 0.224 29 D C 0.035 176.303 176.300 -0.053 0.000 0.967 29 D CA 0.205 54.163 54.000 -0.070 0.000 0.896 29 D CB -0.054 40.716 40.800 -0.051 0.000 1.028 29 D HN -0.230 nan 8.370 nan 0.000 0.493 30 K N 1.970 122.346 120.400 -0.040 0.000 2.382 30 K HA -0.242 4.116 4.320 0.064 0.000 0.244 30 K C 0.720 177.295 176.600 -0.042 0.000 1.068 30 K CA 1.602 57.868 56.287 -0.036 0.000 1.150 30 K CB -0.483 31.997 32.500 -0.034 0.000 0.726 30 K HN 0.768 nan 8.250 nan 0.000 0.486 31 E N -0.942 119.239 120.200 -0.032 0.000 3.628 31 E HA -0.245 4.144 4.350 0.064 0.000 0.309 31 E C 0.220 176.804 176.600 -0.027 0.000 0.839 31 E CA 1.065 57.449 56.400 -0.028 0.000 1.123 31 E CB -1.460 28.221 29.700 -0.032 0.000 1.568 31 E HN 1.029 nan 8.360 nan 0.000 0.440 32 G N -0.417 108.364 108.800 -0.031 0.000 2.321 32 G HA2 0.348 4.346 3.960 0.064 0.000 0.298 32 G HA3 0.348 4.346 3.960 0.064 0.000 0.298 32 G C -1.795 173.075 174.900 -0.050 0.000 1.385 32 G CA -0.528 44.559 45.100 -0.023 0.000 0.856 32 G HN 0.231 nan 8.290 nan 0.000 0.584 33 K N -0.364 120.012 120.400 -0.040 0.000 2.218 33 K HA 0.686 5.044 4.320 0.064 0.000 0.276 33 K C -0.218 176.224 176.600 -0.264 0.000 1.022 33 K CA -0.299 55.887 56.287 -0.169 0.000 0.946 33 K CB 1.357 33.778 32.500 -0.131 0.000 1.000 33 K HN 0.488 nan 8.250 nan 0.000 0.468 34 V N 4.939 124.563 119.914 -0.483 0.000 2.628 34 V HA 0.527 4.685 4.120 0.064 0.000 0.306 34 V C -0.988 174.553 176.094 -0.922 0.000 1.045 34 V CA -0.733 61.251 62.300 -0.527 0.000 0.905 34 V CB 1.225 32.766 31.823 -0.470 0.000 0.997 34 V HN 0.575 nan 8.190 nan 0.000 0.436 35 F N 3.316 123.009 119.950 -0.429 0.000 2.493 35 F HA 0.644 5.198 4.527 0.045 0.000 0.329 35 F C -0.516 175.080 175.800 -0.340 0.000 1.126 35 F CA -0.646 57.192 58.000 -0.271 0.000 0.937 35 F CB 1.392 40.338 39.000 -0.091 0.000 1.146 35 F HN 0.330 nan 8.300 nan 0.000 0.442 36 Y N 1.097 121.535 120.300 0.231 0.000 2.387 36 Y HA 0.635 5.217 4.550 0.053 0.000 0.336 36 Y C 0.305 176.346 175.900 0.235 0.000 1.067 36 Y CA -0.739 57.498 58.100 0.229 0.000 1.114 36 Y CB 2.111 40.679 38.460 0.180 0.000 1.208 36 Y HN 0.598 nan 8.280 nan 0.000 0.458 37 S N 3.052 119.001 115.700 0.414 0.000 2.661 37 S HA 0.908 5.416 4.470 0.064 0.000 0.285 37 S C -1.063 173.773 174.600 0.393 0.000 1.138 37 S CA -0.897 57.508 58.200 0.341 0.000 0.855 37 S CB 1.844 65.195 63.200 0.251 0.000 1.136 37 S HN 0.674 nan 8.310 nan 0.000 0.484 38 I N -1.021 119.741 120.570 0.319 0.000 2.769 38 I HA 0.848 5.056 4.170 0.064 0.000 0.298 38 I C -0.628 175.667 176.117 0.296 0.000 1.128 38 I CA -0.813 60.665 61.300 0.296 0.000 1.031 38 I CB 2.233 40.323 38.000 0.151 0.000 1.235 38 I HN 0.889 nan 8.210 nan 0.000 0.423 39 T N 0.605 115.374 114.554 0.358 0.000 2.864 39 T HA 0.977 5.366 4.350 0.064 0.000 0.289 39 T C 0.022 174.923 174.700 0.335 0.000 1.082 39 T CA -0.416 61.881 62.100 0.328 0.000 1.009 39 T CB 1.566 70.650 68.868 0.360 0.000 1.234 39 T HN 2.047 nan 8.240 nan 0.000 0.526 40 G N 0.662 109.643 108.800 0.302 0.000 2.371 40 G HA2 0.240 4.238 3.960 0.064 0.000 0.663 40 G HA3 0.240 4.238 3.960 0.064 0.000 0.663 40 G C -1.592 173.434 174.900 0.210 0.000 1.311 40 G CA -1.015 44.258 45.100 0.289 0.000 0.985 40 G HN 0.935 nan 8.290 nan 0.000 0.566 41 Q N 0.382 120.301 119.800 0.199 0.000 2.300 41 Q HA 0.494 4.872 4.340 0.064 0.000 0.262 41 Q C 1.213 177.406 176.000 0.321 0.000 1.109 41 Q CA 1.201 57.123 55.803 0.199 0.000 0.905 41 Q CB 0.811 29.636 28.738 0.145 0.000 1.280 41 Q HN 2.412 nan 8.270 nan 0.000 0.426 42 G N 0.956 109.936 108.800 0.301 0.000 2.284 42 G HA2 -0.206 3.793 3.960 0.064 0.000 0.201 42 G HA3 -0.206 3.793 3.960 0.064 0.000 0.201 42 G C 0.519 175.569 174.900 0.250 0.000 0.998 42 G CA 0.183 45.498 45.100 0.358 0.000 0.651 42 G HN 0.751 nan 8.290 nan 0.000 0.489 43 A N 0.832 123.782 122.820 0.216 0.000 2.283 43 A HA 0.535 4.893 4.320 0.064 0.000 0.225 43 A C 1.712 179.375 177.584 0.130 0.000 2.109 43 A CA 1.664 53.805 52.037 0.175 0.000 0.889 43 A CB -0.171 18.936 19.000 0.179 0.000 1.437 43 A HN 0.601 nan 8.150 nan 0.000 0.595 44 D N -0.159 120.321 120.400 0.133 0.000 2.379 44 D HA 0.060 4.738 4.640 0.064 0.000 0.208 44 D C 0.555 176.909 176.300 0.090 0.000 1.065 44 D CA 1.145 55.206 54.000 0.102 0.000 0.848 44 D CB -0.332 40.527 40.800 0.097 0.000 0.949 44 D HN 0.413 nan 8.370 nan 0.000 0.509 45 T N -2.589 112.030 114.554 0.108 0.000 2.932 45 T HA 0.589 4.977 4.350 0.064 0.000 0.289 45 T C -3.029 171.730 174.700 0.097 0.000 1.039 45 T CA -2.244 59.912 62.100 0.093 0.000 1.024 45 T CB 1.982 70.905 68.868 0.092 0.000 1.090 45 T HN -0.321 nan 8.240 nan 0.000 0.496 46 P HA 0.176 nan 4.420 nan 0.000 0.265 46 P C -2.397 174.962 177.300 0.099 0.000 1.187 46 P CA -0.889 62.254 63.100 0.072 0.000 0.766 46 P CB -0.353 31.376 31.700 0.049 0.000 0.820 47 P HA 0.007 nan 4.420 nan 0.000 0.276 47 P C -0.333 177.015 177.300 0.080 0.000 1.253 47 P CA -0.010 63.142 63.100 0.088 0.000 0.766 47 P CB 0.271 32.032 31.700 0.101 0.000 0.845 48 V N 0.515 120.459 119.914 0.050 0.000 2.811 48 V HA 0.524 4.682 4.120 0.064 0.000 0.302 48 V C 1.385 177.487 176.094 0.013 0.000 1.063 48 V CA 0.419 62.747 62.300 0.048 0.000 1.088 48 V CB -0.242 31.605 31.823 0.039 0.000 0.982 48 V HN 0.907 nan 8.190 nan 0.000 0.485 49 G N 2.119 110.930 108.800 0.019 0.000 2.153 49 G HA2 -0.219 3.780 3.960 0.064 0.000 0.252 49 G HA3 -0.219 3.780 3.960 0.064 0.000 0.252 49 G C 0.381 175.209 174.900 -0.121 0.000 0.994 49 G CA 0.355 45.442 45.100 -0.022 0.000 0.698 49 G HN 1.213 nan 8.290 nan 0.000 0.521 50 V N -1.106 118.689 119.914 -0.199 0.000 2.427 50 V HA 0.185 4.344 4.120 0.064 0.000 0.248 50 V C 1.199 176.793 176.094 -0.834 0.000 1.051 50 V CA 1.744 63.726 62.300 -0.530 0.000 1.048 50 V CB -0.392 31.041 31.823 -0.649 0.000 0.666 50 V HN 0.340 nan 8.190 nan 0.000 0.456 51 F N -0.023 119.848 119.950 -0.131 0.000 2.495 51 F HA 0.711 5.273 4.527 0.059 0.000 0.327 51 F C -0.057 175.730 175.800 -0.022 0.000 1.103 51 F CA -1.197 56.748 58.000 -0.091 0.000 0.949 51 F CB 1.427 40.345 39.000 -0.135 0.000 1.142 51 F HN -0.065 nan 8.300 nan 0.000 0.457 52 I N 0.775 121.452 120.570 0.178 0.000 3.042 52 I HA 0.725 4.933 4.170 0.064 0.000 0.310 52 I C -1.673 174.542 176.117 0.162 0.000 1.117 52 I CA -1.057 60.329 61.300 0.144 0.000 1.003 52 I CB 2.789 40.848 38.000 0.099 0.000 1.228 52 I HN 0.627 nan 8.210 nan 0.000 0.443 53 I N 2.122 122.788 120.570 0.160 0.000 2.545 53 I HA 0.363 4.572 4.170 0.064 0.000 0.292 53 I C -0.552 175.676 176.117 0.186 0.000 1.040 53 I CA -0.472 60.931 61.300 0.171 0.000 1.068 53 I CB 2.124 40.224 38.000 0.168 0.000 1.251 53 I HN 0.790 nan 8.210 nan 0.000 0.424 54 E N 5.903 126.224 120.200 0.202 0.000 2.290 54 E HA 0.116 4.504 4.350 0.064 0.000 0.277 54 E C 0.847 177.592 176.600 0.241 0.000 1.035 54 E CA 0.174 56.699 56.400 0.209 0.000 0.873 54 E CB 0.996 30.832 29.700 0.226 0.000 1.029 54 E HN 0.516 nan 8.360 nan 0.000 0.419 55 R N 3.320 123.970 120.500 0.249 0.000 2.075 55 R HA -0.102 4.276 4.340 0.064 0.000 0.232 55 R C 1.206 177.718 176.300 0.353 0.000 1.126 55 R CA 1.639 57.930 56.100 0.318 0.000 0.963 55 R CB 0.177 30.656 30.300 0.298 0.000 0.858 55 R HN 0.676 nan 8.270 nan 0.000 0.435 56 E N -1.342 119.020 120.200 0.270 0.000 2.385 56 E HA -0.056 4.333 4.350 0.064 0.000 0.194 56 E C 1.160 177.826 176.600 0.110 0.000 1.013 56 E CA 1.315 57.793 56.400 0.131 0.000 0.866 56 E CB 0.616 30.406 29.700 0.149 0.000 0.832 56 E HN 0.476 nan 8.360 nan 0.000 0.500 57 T N -4.606 110.052 114.554 0.174 0.000 2.969 57 T HA 0.234 4.622 4.350 0.064 0.000 0.250 57 T C 1.511 176.155 174.700 -0.094 0.000 1.021 57 T CA 0.540 62.705 62.100 0.110 0.000 1.003 57 T CB 0.869 69.900 68.868 0.271 0.000 1.040 57 T HN 0.139 nan 8.240 nan 0.000 0.492 58 G N 0.911 109.661 108.800 -0.085 0.000 2.148 58 G HA2 -0.237 3.761 3.960 0.064 0.000 0.254 58 G HA3 -0.237 3.761 3.960 0.064 0.000 0.254 58 G C -0.132 174.578 174.900 -0.317 0.000 0.981 58 G CA -0.189 44.633 45.100 -0.463 0.000 0.670 58 G HN 0.625 nan 8.290 nan 0.000 0.528 59 W N -0.243 121.010 121.300 -0.079 0.000 2.469 59 W HA 0.539 5.229 4.660 0.050 0.000 0.321 59 W C 0.718 177.230 176.519 -0.011 0.000 1.415 59 W CA -0.685 56.635 57.345 -0.042 0.000 1.308 59 W CB 0.437 29.890 29.460 -0.011 0.000 1.368 59 W HN 0.244 nan 8.180 nan 0.000 0.546 60 L N 6.030 127.380 121.223 0.211 0.000 2.290 60 L HA 0.377 4.755 4.340 0.064 0.000 0.284 60 L C -0.398 176.615 176.870 0.238 0.000 1.078 60 L CA -0.130 54.810 54.840 0.166 0.000 0.815 60 L CB 0.171 42.257 42.059 0.046 0.000 1.162 60 L HN 0.306 nan 8.230 nan 0.000 0.435 61 K N 3.771 124.308 120.400 0.228 0.000 2.435 61 K HA 0.644 5.002 4.320 0.064 0.000 0.251 61 K C -1.673 175.061 176.600 0.225 0.000 0.954 61 K CA -0.979 55.431 56.287 0.204 0.000 0.820 61 K CB 2.736 35.324 32.500 0.146 0.000 1.292 61 K HN 0.395 nan 8.250 nan 0.000 0.436 62 V N 1.540 121.556 119.914 0.170 0.000 2.581 62 V HA 0.266 4.424 4.120 0.064 0.000 0.303 62 V C 0.687 176.783 176.094 0.003 0.000 1.041 62 V CA -0.071 62.208 62.300 -0.036 0.000 0.907 62 V CB 1.622 33.433 31.823 -0.019 0.000 0.994 62 V HN 1.024 nan 8.190 nan 0.000 0.442 63 T N 1.850 116.268 114.554 -0.227 0.000 3.040 63 T HA 0.364 4.752 4.350 0.064 0.000 0.250 63 T C 0.182 174.552 174.700 -0.551 0.000 1.058 63 T CA 0.557 62.544 62.100 -0.188 0.000 0.988 63 T CB -0.184 68.581 68.868 -0.172 0.000 0.993 63 T HN 0.884 nan 8.240 nan 0.000 0.519 64 E N -0.036 119.654 120.200 -0.849 0.000 2.429 64 E HA 0.516 4.904 4.350 0.064 0.000 0.280 64 E C -3.404 172.659 176.600 -0.895 0.000 1.068 64 E CA -2.651 53.044 56.400 -1.174 0.000 0.837 64 E CB 0.254 29.606 29.700 -0.580 0.000 1.357 64 E HN -0.088 nan 8.360 nan 0.000 0.455 65 P HA 0.100 nan 4.420 nan 0.000 0.268 65 P C -0.652 176.580 177.300 -0.114 0.000 1.205 65 P CA 0.096 63.098 63.100 -0.164 0.000 0.771 65 P CB 0.406 32.074 31.700 -0.052 0.000 0.858 66 L N 1.889 123.106 121.223 -0.010 0.000 2.365 66 L HA 0.601 4.979 4.340 0.064 0.000 0.267 66 L C 0.257 177.163 176.870 0.060 0.000 1.033 66 L CA -0.501 54.368 54.840 0.047 0.000 0.802 66 L CB 1.011 43.147 42.059 0.128 0.000 1.267 66 L HN 0.277 nan 8.230 nan 0.000 0.457 67 D N -0.207 120.240 120.400 0.077 0.000 2.479 67 D HA 0.180 4.858 4.640 0.064 0.000 0.246 67 D C 0.454 176.786 176.300 0.053 0.000 1.336 67 D CA -0.509 53.521 54.000 0.051 0.000 0.967 67 D CB 1.571 42.388 40.800 0.029 0.000 1.275 67 D HN 0.435 nan 8.370 nan 0.000 0.577 68 R N 2.320 122.850 120.500 0.050 0.000 2.127 68 R HA -0.101 4.277 4.340 0.064 0.000 0.238 68 R C 0.836 177.143 176.300 0.011 0.000 1.134 68 R CA 1.223 57.345 56.100 0.037 0.000 0.975 68 R CB 0.324 30.646 30.300 0.037 0.000 0.865 68 R HN 0.325 nan 8.270 nan 0.000 0.447 69 E N -0.124 120.082 120.200 0.010 0.000 2.478 69 E HA -0.109 4.279 4.350 0.064 0.000 0.198 69 E C 1.460 178.055 176.600 -0.008 0.000 1.046 69 E CA 0.459 56.859 56.400 -0.000 0.000 0.870 69 E CB 0.093 29.794 29.700 0.003 0.000 0.818 69 E HN 0.323 nan 8.360 nan 0.000 0.527 70 R N -0.294 120.202 120.500 -0.007 0.000 2.064 70 R HA 0.282 4.660 4.340 0.064 0.000 0.210 70 R C 0.402 176.673 176.300 -0.049 0.000 1.221 70 R CA 0.424 56.515 56.100 -0.015 0.000 1.055 70 R CB 0.641 30.942 30.300 0.002 0.000 0.946 70 R HN 0.006 nan 8.270 nan 0.000 0.459 71 I N 0.107 120.637 120.570 -0.067 0.000 2.478 71 I HA 0.243 4.451 4.170 0.064 0.000 0.287 71 I C 0.204 176.236 176.117 -0.140 0.000 1.042 71 I CA -0.381 60.800 61.300 -0.199 0.000 1.067 71 I CB 2.162 39.892 38.000 -0.450 0.000 1.233 71 I HN 0.152 nan 8.210 nan 0.000 0.431 72 A N 3.620 126.362 122.820 -0.130 0.000 2.115 72 A HA 0.325 4.683 4.320 0.064 0.000 0.211 72 A C 0.766 178.330 177.584 -0.033 0.000 1.169 72 A CA 0.716 52.726 52.037 -0.045 0.000 0.787 72 A CB 0.344 19.324 19.000 -0.034 0.000 0.858 72 A HN 0.622 nan 8.150 nan 0.000 0.474 73 T N -0.617 113.859 114.554 -0.129 0.000 2.971 73 T HA 0.561 4.950 4.350 0.064 0.000 0.304 73 T C -1.842 172.736 174.700 -0.203 0.000 1.038 73 T CA -0.216 61.835 62.100 -0.082 0.000 1.007 73 T CB 0.984 69.809 68.868 -0.071 0.000 1.055 73 T HN 0.139 nan 8.240 nan 0.000 0.451 74 Y N 1.015 121.279 120.300 -0.061 0.000 2.393 74 Y HA 0.529 5.120 4.550 0.069 0.000 0.341 74 Y C 0.754 176.545 175.900 -0.183 0.000 0.988 74 Y CA -0.878 57.172 58.100 -0.082 0.000 1.078 74 Y CB 1.837 40.257 38.460 -0.067 0.000 1.203 74 Y HN 0.431 nan 8.280 nan 0.000 0.453 75 T N 5.407 119.931 114.554 -0.050 0.000 2.756 75 T HA 0.599 4.987 4.350 0.064 0.000 0.290 75 T C -0.248 174.232 174.700 -0.367 0.000 0.985 75 T CA -0.541 61.416 62.100 -0.240 0.000 0.955 75 T CB 0.003 68.732 68.868 -0.232 0.000 0.930 75 T HN 0.363 nan 8.240 nan 0.000 0.451 76 L N 2.489 123.395 121.223 -0.528 0.000 2.298 76 L HA 0.760 5.138 4.340 0.064 0.000 0.268 76 L C -1.040 175.262 176.870 -0.947 0.000 1.010 76 L CA -1.249 53.286 54.840 -0.508 0.000 0.812 76 L CB 1.396 43.278 42.059 -0.297 0.000 1.331 76 L HN 0.510 nan 8.230 nan 0.000 0.450 77 F N -0.538 119.341 119.950 -0.118 0.000 2.557 77 F HA 0.369 4.932 4.527 0.061 0.000 0.316 77 F C 0.163 175.727 175.800 -0.394 0.000 1.141 77 F CA -0.695 57.153 58.000 -0.254 0.000 0.922 77 F CB 2.093 40.999 39.000 -0.156 0.000 1.194 77 F HN 0.337 nan 8.300 nan 0.000 0.443 78 S N 2.298 117.737 115.700 -0.435 0.000 2.617 78 S HA 0.652 5.160 4.470 0.064 0.000 0.283 78 S C -1.010 173.329 174.600 -0.435 0.000 1.189 78 S CA -0.683 57.288 58.200 -0.383 0.000 1.036 78 S CB 1.160 64.056 63.200 -0.506 0.000 1.014 78 S HN 0.641 nan 8.310 nan 0.000 0.522 79 H N -0.087 119.227 119.070 0.407 0.000 2.768 79 H HA 0.725 5.317 4.556 0.061 0.000 0.371 79 H C -0.822 174.779 175.328 0.456 0.000 1.151 79 H CA -0.819 55.503 56.048 0.456 0.000 1.165 79 H CB 2.028 31.940 29.762 0.250 0.000 1.722 79 H HN 0.932 nan 8.280 nan 0.000 0.543 80 A N 2.098 125.123 122.820 0.343 0.000 2.374 80 A HA 0.623 4.981 4.320 0.064 0.000 0.305 80 A C -0.458 177.094 177.584 -0.053 0.000 1.053 80 A CA -0.650 51.365 52.037 -0.037 0.000 0.726 80 A CB 1.302 20.084 19.000 -0.364 0.000 1.229 80 A HN 0.492 nan 8.150 nan 0.000 0.431 81 V N 0.469 120.342 119.914 -0.067 0.000 3.078 81 V HA 0.928 5.086 4.120 0.064 0.000 0.311 81 V C 0.144 176.268 176.094 0.049 0.000 1.138 81 V CA -0.030 62.268 62.300 -0.003 0.000 1.007 81 V CB 1.351 33.196 31.823 0.037 0.000 1.045 81 V HN 1.591 nan 8.190 nan 0.000 0.432 82 S N 1.598 117.330 115.700 0.054 0.000 2.661 82 S HA 0.325 4.833 4.470 0.064 0.000 0.265 82 S C 1.509 176.218 174.600 0.182 0.000 1.225 82 S CA 0.278 58.552 58.200 0.122 0.000 0.986 82 S CB 1.148 64.373 63.200 0.041 0.000 1.008 82 S HN 2.180 nan 8.310 nan 0.000 0.565 83 S N 0.733 116.565 115.700 0.220 0.000 2.419 83 S HA -0.199 4.309 4.470 0.064 0.000 0.233 83 S C 1.424 176.003 174.600 -0.035 0.000 1.016 83 S CA 1.173 59.412 58.200 0.065 0.000 0.974 83 S CB -1.319 61.969 63.200 0.147 0.000 0.786 83 S HN 0.897 nan 8.310 nan 0.000 0.492 84 N N 0.853 119.553 118.700 -0.000 0.000 2.515 84 N HA 0.167 4.945 4.740 0.064 0.000 0.185 84 N C 1.444 176.937 175.510 -0.028 0.000 1.109 84 N CA 0.533 53.573 53.050 -0.017 0.000 0.903 84 N CB -0.243 38.240 38.487 -0.006 0.000 0.969 84 N HN 0.633 nan 8.380 nan 0.000 0.450 85 G N 0.665 109.446 108.800 -0.032 0.000 2.217 85 G HA2 -0.276 3.723 3.960 0.064 0.000 0.246 85 G HA3 -0.276 3.723 3.960 0.064 0.000 0.246 85 G C -0.183 174.708 174.900 -0.015 0.000 0.990 85 G CA -0.193 44.886 45.100 -0.035 0.000 0.627 85 G HN 0.399 nan 8.290 nan 0.000 0.522 86 N N 1.502 120.196 118.700 -0.010 0.000 2.412 86 N HA 0.472 5.250 4.740 0.064 0.000 0.254 86 N C 0.533 176.039 175.510 -0.007 0.000 1.232 86 N CA 0.981 54.026 53.050 -0.008 0.000 0.880 86 N CB 0.839 39.320 38.487 -0.011 0.000 1.076 86 N HN 0.891 nan 8.380 nan 0.000 0.458 87 A N 1.491 124.310 122.820 -0.002 0.000 2.451 87 A HA 0.250 4.608 4.320 0.064 0.000 0.266 87 A C 1.242 178.809 177.584 -0.029 0.000 1.119 87 A CA -0.562 51.477 52.037 0.003 0.000 0.786 87 A CB -0.085 18.932 19.000 0.029 0.000 1.061 87 A HN 0.658 nan 8.150 nan 0.000 0.503 88 V N -0.991 118.880 119.914 -0.071 0.000 3.660 88 V HA 0.316 4.475 4.120 0.064 0.000 0.276 88 V C 0.209 176.192 176.094 -0.184 0.000 1.317 88 V CA 0.292 62.520 62.300 -0.120 0.000 1.097 88 V CB -0.531 31.205 31.823 -0.146 0.000 0.863 88 V HN 0.656 nan 8.190 nan 0.000 0.438 89 E N 0.441 120.534 120.200 -0.179 0.000 2.393 89 E HA 0.463 4.851 4.350 0.064 0.000 0.273 89 E C -1.466 175.177 176.600 0.072 0.000 0.918 89 E CA -0.625 55.662 56.400 -0.187 0.000 0.773 89 E CB 2.036 31.360 29.700 -0.627 0.000 1.275 89 E HN 0.212 nan 8.360 nan 0.000 0.451 90 D N 1.471 121.971 120.400 0.168 0.000 2.358 90 D HA 0.265 4.943 4.640 0.064 0.000 0.244 90 D C -2.145 174.412 176.300 0.428 0.000 1.163 90 D CA -1.321 52.825 54.000 0.245 0.000 0.945 90 D CB 0.300 41.211 40.800 0.184 0.000 1.152 90 D HN -0.015 nan 8.370 nan 0.000 0.451 91 P HA 0.062 nan 4.420 nan 0.000 0.266 91 P C -0.389 176.940 177.300 0.048 0.000 1.195 91 P CA -0.156 63.031 63.100 0.145 0.000 0.768 91 P CB 0.407 32.150 31.700 0.071 0.000 0.838 92 M N 2.015 121.436 119.600 -0.297 0.000 2.181 92 M HA 0.258 4.776 4.480 0.064 0.000 0.323 92 M C -0.228 175.902 176.300 -0.284 0.000 1.004 92 M CA -0.748 54.285 55.300 -0.445 0.000 0.941 92 M CB 1.162 33.026 32.600 -1.226 0.000 1.579 92 M HN 0.225 nan 8.290 nan 0.000 0.427 93 E N 5.405 125.547 120.200 -0.097 0.000 2.366 93 E HA 0.345 4.733 4.350 0.064 0.000 0.266 93 E C -1.172 175.197 176.600 -0.384 0.000 1.015 93 E CA -0.099 56.138 56.400 -0.273 0.000 0.906 93 E CB 0.363 30.038 29.700 -0.041 0.000 0.979 93 E HN 0.737 nan 8.360 nan 0.000 0.443 94 I N 3.056 123.320 120.570 -0.510 0.000 2.468 94 I HA 0.363 4.571 4.170 0.064 0.000 0.285 94 I C -1.339 174.567 176.117 -0.351 0.000 1.039 94 I CA -1.297 59.772 61.300 -0.385 0.000 1.074 94 I CB 1.242 39.016 38.000 -0.377 0.000 1.228 94 I HN 0.403 nan 8.210 nan 0.000 0.436 95 L N 7.714 128.786 121.223 -0.252 0.000 2.326 95 L HA 0.588 4.966 4.340 0.064 0.000 0.278 95 L C -0.751 176.011 176.870 -0.180 0.000 1.092 95 L CA 0.096 54.819 54.840 -0.195 0.000 0.810 95 L CB 0.963 42.943 42.059 -0.133 0.000 1.153 95 L HN 0.602 nan 8.230 nan 0.000 0.439 96 I N 4.280 124.757 120.570 -0.155 0.000 2.410 96 I HA 0.277 4.485 4.170 0.064 0.000 0.286 96 I C -0.463 175.658 176.117 0.007 0.000 1.009 96 I CA -0.431 60.786 61.300 -0.139 0.000 1.111 96 I CB 1.730 39.517 38.000 -0.356 0.000 1.262 96 I HN 0.531 nan 8.210 nan 0.000 0.443 97 T N 5.658 120.219 114.554 0.012 0.000 2.767 97 T HA 0.387 4.775 4.350 0.064 0.000 0.284 97 T C 0.003 174.754 174.700 0.085 0.000 0.973 97 T CA -0.409 61.716 62.100 0.042 0.000 0.996 97 T CB 1.665 70.539 68.868 0.010 0.000 0.927 97 T HN 0.162 nan 8.240 nan 0.000 0.456 98 V N 4.896 124.878 119.914 0.113 0.000 2.432 98 V HA 0.538 4.696 4.120 0.064 0.000 0.275 98 V C 0.857 176.997 176.094 0.077 0.000 1.043 98 V CA -0.600 61.779 62.300 0.131 0.000 0.925 98 V CB 1.003 32.930 31.823 0.174 0.000 0.985 98 V HN 1.123 nan 8.190 nan 0.000 0.466 99 T N 0.375 114.971 114.554 0.070 0.000 2.807 99 T HA 0.483 4.871 4.350 0.064 0.000 0.277 99 T C -0.478 174.249 174.700 0.045 0.000 1.006 99 T CA -0.962 61.166 62.100 0.047 0.000 1.006 99 T CB 1.288 70.180 68.868 0.040 0.000 1.274 99 T HN 0.427 nan 8.240 nan 0.000 0.569 100 D N 1.566 121.986 120.400 0.033 0.000 2.515 100 D HA 0.117 4.795 4.640 0.064 0.000 0.232 100 D C 0.479 176.799 176.300 0.034 0.000 1.157 100 D CA 0.386 54.403 54.000 0.029 0.000 0.871 100 D CB 0.344 41.157 40.800 0.022 0.000 1.200 100 D HN 0.716 nan 8.370 nan 0.000 0.466 101 Q N 1.436 121.255 119.800 0.032 0.000 2.373 101 Q HA 0.242 4.620 4.340 0.064 0.000 0.255 101 Q C -0.919 175.097 176.000 0.026 0.000 0.980 101 Q CA -0.058 55.765 55.803 0.034 0.000 0.882 101 Q CB 0.635 29.393 28.738 0.034 0.000 1.249 101 Q HN 0.416 nan 8.270 nan 0.000 0.438 102 N N 1.315 120.030 118.700 0.025 0.000 2.504 102 N HA 0.155 4.933 4.740 0.064 0.000 0.268 102 N C -2.008 173.509 175.510 0.012 0.000 1.184 102 N CA -0.781 52.279 53.050 0.016 0.000 0.875 102 N CB 1.600 40.095 38.487 0.014 0.000 1.630 102 N HN 0.539 nan 8.380 nan 0.000 0.486 103 D N 1.353 121.756 120.400 0.005 0.000 2.619 103 D HA 0.136 4.814 4.640 0.064 0.000 0.224 103 D C -0.108 176.184 176.300 -0.014 0.000 1.133 103 D CA -0.016 53.983 54.000 -0.003 0.000 1.017 103 D CB -0.236 40.562 40.800 -0.002 0.000 1.077 103 D HN 0.344 nan 8.370 nan 0.000 0.503 104 N N 0.000 118.688 118.700 -0.019 0.000 1.763 104 N HA 0.000 4.778 4.740 0.064 0.000 0.220 104 N CA 0.000 53.039 53.050 -0.019 0.000 0.885 104 N CB 0.000 38.473 38.487 -0.023 0.000 1.341 104 N HN 0.000 nan 8.380 nan 0.000 0.667