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 2fap_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVQVETISPG DGRTFPKRGQ TCVVHYTGML EDGKKFDSSR DRNKPFKFML DATA SEQUENCE GKQEVIRGWE EGVAQMSVGQ RAKLTISPDY AYGATGHPGI IPPHATLVFD DATA SEQUENCE VELLKLE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.403 174.900 -0.829 0.000 0.946 1 G CA 0.000 44.425 45.100 -1.125 0.000 0.502 2 V N 1.474 121.163 119.914 -0.374 0.000 2.760 2 V HA 0.680 4.799 4.120 -0.001 0.000 0.309 2 V C -1.416 174.636 176.094 -0.069 0.000 1.077 2 V CA -0.636 61.585 62.300 -0.132 0.000 0.910 2 V CB 1.843 33.670 31.823 0.007 0.000 1.008 2 V HN 0.693 nan 8.190 nan 0.000 0.424 3 Q N 4.903 124.679 119.800 -0.041 0.000 2.256 3 Q HA 0.594 4.933 4.340 -0.001 0.000 0.257 3 Q C -1.075 174.921 176.000 -0.007 0.000 0.936 3 Q CA -0.662 55.127 55.803 -0.022 0.000 0.903 3 Q CB 2.462 31.189 28.738 -0.018 0.000 1.263 3 Q HN 0.586 nan 8.270 nan 0.000 0.440 4 V N 2.182 122.094 119.914 -0.003 0.000 2.350 4 V HA 0.265 4.385 4.120 -0.001 0.000 0.285 4 V C -0.283 175.814 176.094 0.005 0.000 1.014 4 V CA -0.575 61.725 62.300 0.000 0.000 0.831 4 V CB 1.292 33.118 31.823 0.006 0.000 1.000 4 V HN 0.708 nan 8.190 nan 0.000 0.433 5 E N 2.508 122.710 120.200 0.004 0.000 2.145 5 E HA 0.390 4.740 4.350 -0.001 0.000 0.270 5 E C -0.459 176.144 176.600 0.006 0.000 0.906 5 E CA -0.497 55.907 56.400 0.006 0.000 0.761 5 E CB 1.644 31.348 29.700 0.006 0.000 1.116 5 E HN 0.630 nan 8.360 nan 0.000 0.408 6 T N 3.997 118.557 114.554 0.009 0.000 2.834 6 T HA 0.147 4.496 4.350 -0.001 0.000 0.298 6 T C 1.269 175.972 174.700 0.005 0.000 0.966 6 T CA 0.144 62.249 62.100 0.008 0.000 1.141 6 T CB 0.428 69.303 68.868 0.012 0.000 0.905 6 T HN 0.418 nan 8.240 nan 0.000 0.535 7 I N 1.306 121.879 120.570 0.004 0.000 2.729 7 I HA 0.082 4.252 4.170 -0.001 0.000 0.256 7 I C 0.843 176.961 176.117 0.002 0.000 1.115 7 I CA 0.426 61.728 61.300 0.003 0.000 1.446 7 I CB 0.348 38.350 38.000 0.004 0.000 1.176 7 I HN 0.417 nan 8.210 nan 0.000 0.446 8 S N 1.826 117.527 115.700 0.001 0.000 2.571 8 S HA 0.400 4.869 4.470 -0.001 0.000 0.284 8 S C -2.545 172.052 174.600 -0.005 0.000 1.128 8 S CA -0.978 57.221 58.200 -0.001 0.000 0.970 8 S CB 2.163 65.363 63.200 -0.000 0.000 1.039 8 S HN -0.036 nan 8.310 nan 0.000 0.485 9 P HA 0.282 nan 4.420 nan 0.000 0.275 9 P C 0.132 177.415 177.300 -0.028 0.000 1.227 9 P CA -0.075 63.018 63.100 -0.012 0.000 0.781 9 P CB 0.584 32.280 31.700 -0.007 0.000 0.906 10 G N 1.757 110.528 108.800 -0.049 0.000 2.537 10 G HA2 0.214 4.174 3.960 -0.001 0.000 0.297 10 G HA3 0.214 4.174 3.960 -0.001 0.000 0.297 10 G C 0.561 175.404 174.900 -0.093 0.000 1.310 10 G CA -0.454 44.596 45.100 -0.084 0.000 1.027 10 G HN 0.503 nan 8.290 nan 0.000 0.505 11 D N -2.012 118.314 120.400 -0.122 0.000 2.378 11 D HA 0.102 4.741 4.640 -0.001 0.000 0.222 11 D C 1.715 177.956 176.300 -0.098 0.000 0.980 11 D CA 1.047 54.989 54.000 -0.097 0.000 0.907 11 D CB -0.355 40.390 40.800 -0.091 0.000 0.899 11 D HN 1.149 nan 8.370 nan 0.000 0.527 12 G N 1.196 109.900 108.800 -0.160 0.000 2.184 12 G HA2 -0.400 3.559 3.960 -0.001 0.000 0.264 12 G HA3 -0.400 3.559 3.960 -0.001 0.000 0.264 12 G C 1.162 176.079 174.900 0.028 0.000 0.975 12 G CA 0.715 45.780 45.100 -0.058 0.000 0.642 12 G HN 0.644 nan 8.290 nan 0.000 0.536 13 R N -1.584 118.850 120.500 -0.111 0.000 2.561 13 R HA 0.159 4.499 4.340 -0.001 0.000 0.213 13 R C 0.180 176.472 176.300 -0.013 0.000 0.885 13 R CA 0.786 56.931 56.100 0.075 0.000 1.002 13 R CB -0.176 30.164 30.300 0.067 0.000 1.432 13 R HN 0.247 nan 8.270 nan 0.000 0.651 14 T N 2.985 117.404 114.554 -0.225 0.000 2.987 14 T HA 0.339 4.688 4.350 -0.001 0.000 0.288 14 T C -0.841 173.649 174.700 -0.349 0.000 0.981 14 T CA 0.032 62.026 62.100 -0.176 0.000 1.031 14 T CB -0.409 68.377 68.868 -0.136 0.000 0.976 14 T HN -0.014 nan 8.240 nan 0.000 0.612 15 F N 3.868 123.813 119.950 -0.009 0.000 2.450 15 F HA 0.489 5.015 4.527 -0.001 0.000 0.328 15 F C -1.792 173.999 175.800 -0.015 0.000 1.068 15 F CA -2.770 55.225 58.000 -0.008 0.000 1.007 15 F CB 0.845 39.843 39.000 -0.004 0.000 1.251 15 F HN 0.236 nan 8.300 nan 0.000 0.492 16 P HA 0.227 nan 4.420 nan 0.000 0.280 16 P C -1.376 175.967 177.300 0.073 0.000 1.244 16 P CA -0.535 62.608 63.100 0.072 0.000 0.784 16 P CB 1.156 32.877 31.700 0.035 0.000 0.913 17 K N 1.657 122.077 120.400 0.033 0.000 2.098 17 K HA 0.347 4.666 4.320 -0.001 0.000 0.258 17 K C 0.523 177.127 176.600 0.006 0.000 0.973 17 K CA -0.812 55.489 56.287 0.023 0.000 0.898 17 K CB 0.885 33.394 32.500 0.016 0.000 1.057 17 K HN 0.284 nan 8.250 nan 0.000 0.447 18 R N 0.914 121.421 120.500 0.011 0.000 2.504 18 R HA -0.018 4.321 4.340 -0.001 0.000 0.291 18 R C 0.517 176.814 176.300 -0.005 0.000 0.974 18 R CA 1.730 57.836 56.100 0.008 0.000 1.077 18 R CB -0.433 29.874 30.300 0.013 0.000 0.926 18 R HN 0.895 nan 8.270 nan 0.000 0.407 19 G N 2.490 111.281 108.800 -0.014 0.000 2.234 19 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.235 19 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.235 19 G C 0.067 174.939 174.900 -0.046 0.000 0.997 19 G CA -0.069 45.017 45.100 -0.024 0.000 0.623 19 G HN 0.613 nan 8.290 nan 0.000 0.514 20 Q N 0.967 120.733 119.800 -0.056 0.000 2.394 20 Q HA 0.426 4.765 4.340 -0.001 0.000 0.248 20 Q C -0.231 175.683 176.000 -0.143 0.000 0.992 20 Q CA 0.670 56.424 55.803 -0.080 0.000 0.888 20 Q CB 0.594 29.292 28.738 -0.067 0.000 1.257 20 Q HN 0.267 nan 8.270 nan 0.000 0.462 21 T N 1.947 116.410 114.554 -0.153 0.000 2.733 21 T HA 0.222 4.572 4.350 -0.001 0.000 0.294 21 T C -0.334 174.208 174.700 -0.263 0.000 0.956 21 T CA -0.483 61.482 62.100 -0.225 0.000 0.987 21 T CB 0.110 68.882 68.868 -0.161 0.000 0.920 21 T HN 0.530 nan 8.240 nan 0.000 0.470 22 C N 4.329 123.354 119.300 -0.458 0.000 2.325 22 C HA 0.469 4.928 4.460 -0.001 0.000 0.347 22 C C 0.666 175.540 174.990 -0.193 0.000 1.263 22 C CA -1.033 57.769 59.018 -0.360 0.000 1.806 22 C CB -0.607 26.821 27.740 -0.519 0.000 2.405 22 C HN 0.649 nan 8.230 nan 0.000 0.537 23 V N 5.716 125.592 119.914 -0.064 0.000 2.364 23 V HA 0.556 4.675 4.120 -0.001 0.000 0.272 23 V C 0.233 176.387 176.094 0.100 0.000 1.036 23 V CA -0.105 62.203 62.300 0.013 0.000 0.880 23 V CB 0.846 32.651 31.823 -0.031 0.000 0.991 23 V HN 0.788 nan 8.190 nan 0.000 0.460 24 V N 1.768 121.828 119.914 0.242 0.000 3.001 24 V HA 0.678 4.798 4.120 -0.001 0.000 0.314 24 V C -0.837 175.433 176.094 0.293 0.000 1.099 24 V CA -0.762 61.719 62.300 0.302 0.000 0.989 24 V CB 2.367 34.474 31.823 0.472 0.000 1.040 24 V HN 0.748 nan 8.190 nan 0.000 0.434 25 H N 2.597 121.818 119.070 0.253 0.000 2.459 25 H HA 0.660 5.215 4.556 -0.001 0.000 0.332 25 H C -1.210 174.272 175.328 0.257 0.000 1.094 25 H CA -0.131 56.039 56.048 0.204 0.000 1.224 25 H CB 1.540 31.358 29.762 0.093 0.000 1.449 25 H HN 0.911 nan 8.280 nan 0.000 0.484 26 Y N -0.060 120.463 120.300 0.371 0.000 2.512 26 Y HA 0.606 5.155 4.550 -0.001 0.000 0.348 26 Y C -1.030 174.994 175.900 0.208 0.000 0.990 26 Y CA -0.946 57.336 58.100 0.303 0.000 1.033 26 Y CB 1.374 40.127 38.460 0.488 0.000 1.259 26 Y HN 0.309 nan 8.280 nan 0.000 0.461 27 T N 3.022 117.712 114.554 0.227 0.000 2.847 27 T HA 0.606 4.955 4.350 -0.001 0.000 0.291 27 T C -0.120 174.619 174.700 0.065 0.000 0.998 27 T CA -0.543 61.585 62.100 0.048 0.000 0.967 27 T CB 1.018 69.851 68.868 -0.059 0.000 0.954 27 T HN 1.113 nan 8.240 nan 0.000 0.441 28 G N 3.612 112.310 108.800 -0.170 0.000 2.371 28 G HA2 0.748 4.708 3.960 -0.001 0.000 0.326 28 G HA3 0.748 4.708 3.960 -0.001 0.000 0.326 28 G C -0.435 173.618 174.900 -1.412 0.000 1.127 28 G CA -0.803 43.695 45.100 -1.003 0.000 0.885 28 G HN 0.738 nan 8.290 nan 0.000 0.477 29 M N 1.542 120.532 119.600 -1.017 0.000 2.520 29 M HA 0.507 4.986 4.480 -0.001 0.000 0.283 29 M C -1.120 175.158 176.300 -0.036 0.000 1.237 29 M CA -0.924 54.086 55.300 -0.483 0.000 0.885 29 M CB 1.686 34.132 32.600 -0.256 0.000 1.727 29 M HN 0.220 nan 8.290 nan 0.000 0.468 30 L N 1.635 122.952 121.223 0.157 0.000 2.476 30 L HA 0.112 4.452 4.340 -0.001 0.000 0.264 30 L C 1.810 178.714 176.870 0.056 0.000 1.224 30 L CA -0.075 54.851 54.840 0.144 0.000 0.821 30 L CB 0.291 42.428 42.059 0.130 0.000 1.101 30 L HN 0.950 nan 8.230 nan 0.000 0.488 31 E N 0.633 120.865 120.200 0.054 0.000 2.333 31 E HA -0.231 4.118 4.350 -0.001 0.000 0.198 31 E C 0.635 177.247 176.600 0.020 0.000 1.007 31 E CA 1.252 57.672 56.400 0.033 0.000 0.845 31 E CB -0.191 29.532 29.700 0.038 0.000 0.766 31 E HN 0.796 nan 8.360 nan 0.000 0.507 32 D N -0.053 120.360 120.400 0.023 0.000 2.328 32 D HA 0.047 4.686 4.640 -0.001 0.000 0.226 32 D C 1.306 177.609 176.300 0.004 0.000 1.066 32 D CA 0.604 54.613 54.000 0.014 0.000 0.861 32 D CB 0.369 41.179 40.800 0.018 0.000 0.912 32 D HN 0.368 nan 8.370 nan 0.000 0.521 33 G N 0.667 109.464 108.800 -0.004 0.000 2.175 33 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.244 33 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.244 33 G C 0.177 175.061 174.900 -0.027 0.000 0.982 33 G CA -0.069 45.018 45.100 -0.023 0.000 0.641 33 G HN 0.404 nan 8.290 nan 0.000 0.527 34 K N 1.175 121.574 120.400 -0.003 0.000 2.402 34 K HA 0.202 4.521 4.320 -0.001 0.000 0.285 34 K C 0.682 177.276 176.600 -0.011 0.000 1.054 34 K CA -0.006 56.286 56.287 0.009 0.000 1.001 34 K CB 0.581 33.106 32.500 0.043 0.000 0.946 34 K HN 0.362 nan 8.250 nan 0.000 0.473 35 K N 3.592 123.959 120.400 -0.055 0.000 2.322 35 K HA 0.028 4.347 4.320 -0.001 0.000 0.283 35 K C 0.308 176.881 176.600 -0.046 0.000 1.042 35 K CA -0.144 56.055 56.287 -0.147 0.000 0.958 35 K CB 0.376 32.798 32.500 -0.130 0.000 0.984 35 K HN 0.492 nan 8.250 nan 0.000 0.473 36 F N 0.473 120.404 119.950 -0.032 0.000 2.712 36 F HA 0.441 4.968 4.527 -0.001 0.000 0.297 36 F C -0.328 175.482 175.800 0.015 0.000 1.114 36 F CA -0.740 57.250 58.000 -0.017 0.000 1.305 36 F CB 0.494 39.474 39.000 -0.034 0.000 1.086 36 F HN 0.383 nan 8.300 nan 0.000 0.599 37 D N -0.126 120.236 120.400 -0.063 0.000 2.769 37 D HA 0.406 5.046 4.640 -0.001 0.000 0.219 37 D C -1.656 174.616 176.300 -0.046 0.000 1.245 37 D CA -0.161 53.899 54.000 0.101 0.000 0.801 37 D CB 2.271 43.325 40.800 0.424 0.000 1.598 37 D HN 0.017 nan 8.370 nan 0.000 0.485 38 S N 0.970 116.595 115.700 -0.125 0.000 2.603 38 S HA 0.386 4.855 4.470 -0.001 0.000 0.274 38 S C 0.842 175.222 174.600 -0.366 0.000 1.168 38 S CA 0.103 58.116 58.200 -0.311 0.000 0.963 38 S CB 1.025 64.109 63.200 -0.194 0.000 1.078 38 S HN 0.429 nan 8.310 nan 0.000 0.477 39 S N 4.683 120.004 115.700 -0.633 0.000 2.447 39 S HA -0.035 4.434 4.470 -0.001 0.000 0.233 39 S C 1.588 176.168 174.600 -0.033 0.000 1.006 39 S CA 0.287 58.349 58.200 -0.232 0.000 0.957 39 S CB -0.305 62.848 63.200 -0.079 0.000 0.773 39 S HN 0.774 nan 8.310 nan 0.000 0.507 40 R N 1.212 121.590 120.500 -0.202 0.000 2.115 40 R HA 0.024 4.363 4.340 -0.001 0.000 0.226 40 R C 1.371 177.589 176.300 -0.136 0.000 1.100 40 R CA 1.260 57.182 56.100 -0.297 0.000 0.980 40 R CB -0.438 29.630 30.300 -0.387 0.000 0.875 40 R HN 0.400 nan 8.270 nan 0.000 0.445 41 D N 0.515 120.850 120.400 -0.109 0.000 2.263 41 D HA -0.120 4.520 4.640 -0.001 0.000 0.208 41 D C 1.500 177.786 176.300 -0.023 0.000 0.971 41 D CA 1.125 55.088 54.000 -0.061 0.000 0.867 41 D CB 0.037 40.803 40.800 -0.056 0.000 0.929 41 D HN 0.217 nan 8.370 nan 0.000 0.492 42 R N -0.191 120.307 120.500 -0.004 0.000 2.334 42 R HA 0.123 4.462 4.340 -0.001 0.000 0.212 42 R C 0.262 176.598 176.300 0.060 0.000 0.897 42 R CA -0.094 56.026 56.100 0.033 0.000 1.056 42 R CB 0.337 30.668 30.300 0.052 0.000 1.046 42 R HN -0.025 nan 8.270 nan 0.000 0.513 43 N N 1.244 119.989 118.700 0.074 0.000 2.815 43 N HA -0.192 4.547 4.740 -0.001 0.000 0.247 43 N C -0.695 174.920 175.510 0.173 0.000 1.030 43 N CA 1.810 54.928 53.050 0.114 0.000 0.881 43 N CB -1.002 37.523 38.487 0.063 0.000 1.134 43 N HN 0.464 nan 8.380 nan 0.000 0.582 44 K N -0.282 120.225 120.400 0.179 0.000 2.376 44 K HA 0.663 4.983 4.320 -0.001 0.000 0.257 44 K C -3.097 173.559 176.600 0.095 0.000 0.939 44 K CA -1.765 54.593 56.287 0.118 0.000 0.809 44 K CB 2.418 34.969 32.500 0.085 0.000 1.121 44 K HN -0.293 nan 8.250 nan 0.000 0.425 45 P HA 0.018 nan 4.420 nan 0.000 0.271 45 P C -1.260 176.127 177.300 0.145 0.000 1.233 45 P CA -0.314 62.687 63.100 -0.165 0.000 0.789 45 P CB 0.280 31.836 31.700 -0.241 0.000 0.951 46 F N 1.537 121.570 119.950 0.139 0.000 2.436 46 F HA 0.412 4.939 4.527 -0.000 0.000 0.340 46 F C -0.091 175.862 175.800 0.256 0.000 1.113 46 F CA -0.536 57.621 58.000 0.263 0.000 1.022 46 F CB 1.107 40.404 39.000 0.494 0.000 1.128 46 F HN 0.061 nan 8.300 nan 0.000 0.466 47 K N 6.990 127.078 120.400 -0.520 0.000 2.259 47 K HA 0.608 4.927 4.320 -0.001 0.000 0.252 47 K C -1.605 174.673 176.600 -0.538 0.000 0.936 47 K CA -0.760 55.300 56.287 -0.379 0.000 0.810 47 K CB 2.394 34.757 32.500 -0.229 0.000 1.143 47 K HN 0.593 nan 8.250 nan 0.000 0.427 48 F N -0.993 118.739 119.950 -0.364 0.000 2.641 48 F HA 0.448 4.975 4.527 -0.001 0.000 0.308 48 F C -1.146 174.615 175.800 -0.064 0.000 1.105 48 F CA -1.315 56.556 58.000 -0.216 0.000 0.964 48 F CB 1.254 40.203 39.000 -0.085 0.000 1.294 48 F HN 0.370 nan 8.300 nan 0.000 0.442 49 M N 4.500 124.046 119.600 -0.089 0.000 2.146 49 M HA 0.420 4.900 4.480 -0.001 0.000 0.357 49 M C -0.983 175.293 176.300 -0.039 0.000 1.261 49 M CA -1.038 54.179 55.300 -0.138 0.000 1.106 49 M CB 1.096 33.667 32.600 -0.049 0.000 1.612 49 M HN 0.873 nan 8.290 nan 0.000 0.470 50 L N 5.439 126.583 121.223 -0.132 0.000 2.456 50 L HA 0.321 4.660 4.340 -0.001 0.000 0.272 50 L C 0.984 177.901 176.870 0.077 0.000 1.189 50 L CA 1.500 56.360 54.840 0.033 0.000 0.846 50 L CB 0.775 42.824 42.059 -0.016 0.000 1.111 50 L HN 0.968 nan 8.230 nan 0.000 0.475 51 G N 2.796 111.671 108.800 0.126 0.000 2.176 51 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.252 51 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.252 51 G C 0.658 175.593 174.900 0.058 0.000 1.024 51 G CA 0.570 45.716 45.100 0.077 0.000 0.755 51 G HN 0.634 nan 8.290 nan 0.000 0.507 52 K N -0.792 119.655 120.400 0.079 0.000 2.447 52 K HA 0.427 4.747 4.320 -0.001 0.000 0.205 52 K C 1.224 177.853 176.600 0.048 0.000 1.059 52 K CA 0.092 56.411 56.287 0.054 0.000 1.065 52 K CB 0.443 32.976 32.500 0.054 0.000 0.885 52 K HN 0.226 nan 8.250 nan 0.000 0.545 53 Q N -0.098 119.732 119.800 0.050 0.000 2.480 53 Q HA -0.252 4.087 4.340 -0.001 0.000 0.265 53 Q C 0.259 176.270 176.000 0.018 0.000 1.072 53 Q CA 1.109 56.924 55.803 0.020 0.000 1.018 53 Q CB -1.545 27.193 28.738 0.001 0.000 1.433 53 Q HN 0.441 nan 8.270 nan 0.000 0.513 54 E N -1.187 119.046 120.200 0.055 0.000 2.152 54 E HA -0.020 4.330 4.350 -0.001 0.000 0.192 54 E C 0.768 177.348 176.600 -0.032 0.000 0.983 54 E CA 1.179 57.607 56.400 0.046 0.000 0.818 54 E CB 0.346 30.119 29.700 0.123 0.000 0.758 54 E HN 0.406 nan 8.360 nan 0.000 0.467 55 V N -1.152 118.706 119.914 -0.094 0.000 3.074 55 V HA 0.381 4.500 4.120 -0.001 0.000 0.314 55 V C 0.278 176.234 176.094 -0.230 0.000 1.117 55 V CA -1.479 60.650 62.300 -0.286 0.000 1.014 55 V CB 1.418 32.883 31.823 -0.597 0.000 1.057 55 V HN 0.115 nan 8.190 nan 0.000 0.438 56 I N -0.942 119.431 120.570 -0.327 0.000 2.932 56 I HA 0.219 4.389 4.170 -0.001 0.000 0.295 56 I C 1.683 177.731 176.117 -0.116 0.000 1.227 56 I CA -0.028 61.114 61.300 -0.263 0.000 1.429 56 I CB 0.188 37.944 38.000 -0.407 0.000 1.339 56 I HN 0.886 nan 8.210 nan 0.000 0.589 57 R N 3.737 124.170 120.500 -0.112 0.000 2.103 57 R HA -0.144 4.195 4.340 -0.001 0.000 0.242 57 R C 2.135 178.470 176.300 0.057 0.000 1.142 57 R CA 2.082 58.128 56.100 -0.090 0.000 0.960 57 R CB -0.774 29.350 30.300 -0.292 0.000 0.858 57 R HN 1.035 nan 8.270 nan 0.000 0.439 58 G N -0.349 108.548 108.800 0.162 0.000 2.442 58 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.219 58 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.219 58 G C 0.827 175.830 174.900 0.172 0.000 1.141 58 G CA 0.789 46.046 45.100 0.262 0.000 0.763 58 G HN 0.416 nan 8.290 nan 0.000 0.554 59 W N 0.550 121.768 121.300 -0.138 0.000 2.381 59 W HA 0.146 4.805 4.660 -0.002 0.000 0.301 59 W C 2.629 179.111 176.519 -0.061 0.000 1.205 59 W CA 1.129 58.350 57.345 -0.206 0.000 1.285 59 W CB -0.297 28.888 29.460 -0.459 0.000 1.133 59 W HN 0.259 nan 8.180 nan 0.000 0.521 60 E N 0.247 120.564 120.200 0.195 0.000 2.058 60 E HA -0.218 4.132 4.350 -0.001 0.000 0.194 60 E C 1.889 178.579 176.600 0.150 0.000 0.997 60 E CA 1.965 58.480 56.400 0.192 0.000 0.801 60 E CB -0.117 29.653 29.700 0.117 0.000 0.746 60 E HN 0.298 nan 8.360 nan 0.000 0.450 61 E N -1.208 119.065 120.200 0.122 0.000 2.122 61 E HA -0.016 4.333 4.350 -0.001 0.000 0.190 61 E C 2.085 178.737 176.600 0.087 0.000 0.977 61 E CA 0.649 57.115 56.400 0.110 0.000 0.820 61 E CB -0.030 29.761 29.700 0.150 0.000 0.770 61 E HN 0.357 nan 8.360 nan 0.000 0.462 62 G N 1.322 110.160 108.800 0.063 0.000 2.404 62 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.215 62 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.215 62 G C 1.751 176.647 174.900 -0.007 0.000 1.174 62 G CA 0.550 45.651 45.100 0.001 0.000 0.780 62 G HN 0.098 nan 8.290 nan 0.000 0.537 63 V N 1.579 121.492 119.914 -0.002 0.000 2.548 63 V HA -0.025 4.095 4.120 -0.001 0.000 0.249 63 V C 3.252 179.416 176.094 0.117 0.000 1.055 63 V CA 1.551 63.879 62.300 0.046 0.000 1.065 63 V CB -0.642 31.283 31.823 0.170 0.000 0.681 63 V HN 0.449 nan 8.190 nan 0.000 0.462 64 A N 0.954 123.852 122.820 0.129 0.000 1.978 64 A HA -0.252 4.067 4.320 -0.001 0.000 0.220 64 A C 2.099 179.778 177.584 0.158 0.000 1.170 64 A CA 1.839 53.954 52.037 0.130 0.000 0.636 64 A CB -0.384 18.673 19.000 0.096 0.000 0.810 64 A HN 0.774 nan 8.150 nan 0.000 0.448 65 Q N -1.313 118.570 119.800 0.139 0.000 2.222 65 Q HA 0.410 4.749 4.340 -0.001 0.000 0.206 65 Q C 0.013 176.210 176.000 0.327 0.000 0.877 65 Q CA -0.237 55.666 55.803 0.167 0.000 0.958 65 Q CB -0.089 28.686 28.738 0.062 0.000 1.075 65 Q HN 0.604 nan 8.270 nan 0.000 0.483 66 M N 1.684 121.446 119.600 0.270 0.000 2.478 66 M HA 0.343 4.822 4.480 -0.001 0.000 0.327 66 M C -0.210 176.077 176.300 -0.022 0.000 1.187 66 M CA -0.666 54.720 55.300 0.144 0.000 1.022 66 M CB 2.064 34.687 32.600 0.039 0.000 1.629 66 M HN 0.163 nan 8.290 nan 0.000 0.461 67 S N 0.766 116.275 115.700 -0.319 0.000 2.621 67 S HA 0.643 5.112 4.470 -0.001 0.000 0.302 67 S C -0.354 174.063 174.600 -0.304 0.000 1.093 67 S CA -1.044 56.762 58.200 -0.656 0.000 1.017 67 S CB 1.344 63.900 63.200 -1.074 0.000 1.077 67 S HN 0.459 nan 8.310 nan 0.000 0.517 68 V N 2.307 122.066 119.914 -0.259 0.000 2.644 68 V HA 0.399 4.519 4.120 -0.001 0.000 0.305 68 V C 1.751 177.782 176.094 -0.106 0.000 1.053 68 V CA 1.731 63.947 62.300 -0.139 0.000 1.186 68 V CB -0.233 31.522 31.823 -0.113 0.000 0.895 68 V HN 1.596 nan 8.190 nan 0.000 0.490 69 G N 3.180 111.943 108.800 -0.062 0.000 2.234 69 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.235 69 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.235 69 G C 0.364 175.246 174.900 -0.031 0.000 0.997 69 G CA 0.350 45.426 45.100 -0.039 0.000 0.623 69 G HN 0.786 nan 8.290 nan 0.000 0.514 70 Q N 0.733 120.505 119.800 -0.047 0.000 2.304 70 Q HA 0.501 4.840 4.340 -0.001 0.000 0.260 70 Q C 0.275 176.268 176.000 -0.011 0.000 0.965 70 Q CA -0.441 55.342 55.803 -0.033 0.000 0.898 70 Q CB 0.375 29.084 28.738 -0.047 0.000 1.196 70 Q HN 0.454 nan 8.270 nan 0.000 0.402 71 R N 2.523 123.022 120.500 -0.002 0.000 2.265 71 R HA 0.636 4.975 4.340 -0.001 0.000 0.328 71 R C -1.593 174.708 176.300 0.002 0.000 0.969 71 R CA -0.087 56.018 56.100 0.008 0.000 0.832 71 R CB 1.142 31.451 30.300 0.015 0.000 1.139 71 R HN 0.660 nan 8.270 nan 0.000 0.457 72 A N 3.785 126.603 122.820 -0.005 0.000 2.430 72 A HA 0.479 4.798 4.320 -0.001 0.000 0.300 72 A C -1.332 176.250 177.584 -0.004 0.000 1.124 72 A CA -0.848 51.184 52.037 -0.008 0.000 0.766 72 A CB 1.544 20.534 19.000 -0.017 0.000 1.328 72 A HN 0.656 nan 8.150 nan 0.000 0.424 73 K N 1.328 121.730 120.400 0.002 0.000 2.367 73 K HA 0.508 4.827 4.320 -0.001 0.000 0.263 73 K C -1.698 174.912 176.600 0.017 0.000 1.000 73 K CA -0.536 55.761 56.287 0.017 0.000 0.891 73 K CB 0.461 32.971 32.500 0.016 0.000 1.117 73 K HN 0.458 nan 8.250 nan 0.000 0.443 74 L N 3.888 125.131 121.223 0.034 0.000 2.261 74 L HA 0.241 4.580 4.340 -0.001 0.000 0.289 74 L C -0.072 176.859 176.870 0.103 0.000 1.059 74 L CA 0.162 55.026 54.840 0.039 0.000 0.816 74 L CB 1.363 43.407 42.059 -0.024 0.000 1.191 74 L HN 0.534 nan 8.230 nan 0.000 0.431 75 T N 5.522 120.114 114.554 0.063 0.000 2.738 75 T HA 0.559 4.908 4.350 -0.001 0.000 0.298 75 T C 0.216 174.954 174.700 0.062 0.000 0.962 75 T CA -0.061 62.078 62.100 0.066 0.000 0.972 75 T CB 0.034 68.919 68.868 0.029 0.000 0.928 75 T HN 0.232 nan 8.240 nan 0.000 0.474 76 I N 2.623 123.263 120.570 0.117 0.000 2.362 76 I HA 0.317 4.486 4.170 -0.001 0.000 0.289 76 I C 0.765 176.929 176.117 0.078 0.000 0.994 76 I CA -0.753 60.614 61.300 0.110 0.000 1.158 76 I CB 1.732 39.872 38.000 0.232 0.000 1.315 76 I HN 0.489 nan 8.210 nan 0.000 0.451 77 S N 7.964 123.662 115.700 -0.003 0.000 2.572 77 S HA 0.205 4.674 4.470 -0.001 0.000 0.279 77 S C -1.160 173.490 174.600 0.083 0.000 1.341 77 S CA -0.995 57.211 58.200 0.009 0.000 1.043 77 S CB 0.769 63.919 63.200 -0.084 0.000 0.887 77 S HN 0.471 nan 8.310 nan 0.000 0.516 78 P HA -0.117 nan 4.420 nan 0.000 0.218 78 P C 0.661 178.024 177.300 0.106 0.000 1.146 78 P CA 1.124 64.285 63.100 0.103 0.000 0.813 78 P CB -0.017 31.751 31.700 0.115 0.000 0.778 79 D N -1.381 119.109 120.400 0.150 0.000 2.178 79 D HA -0.142 4.497 4.640 -0.001 0.000 0.201 79 D C 0.980 177.460 176.300 0.299 0.000 0.980 79 D CA 1.094 55.222 54.000 0.214 0.000 0.842 79 D CB -0.517 40.451 40.800 0.280 0.000 0.948 79 D HN 0.225 nan 8.370 nan 0.000 0.472 80 Y N -0.736 119.555 120.300 -0.016 0.000 2.625 80 Y HA 0.525 5.074 4.550 -0.001 0.000 0.285 80 Y C 0.858 176.706 175.900 -0.087 0.000 1.168 80 Y CA -0.507 57.573 58.100 -0.033 0.000 1.250 80 Y CB 0.054 38.515 38.460 0.001 0.000 1.130 80 Y HN -0.084 nan 8.280 nan 0.000 0.526 81 A N -1.596 121.222 122.820 -0.002 0.000 2.043 81 A HA 0.316 4.636 4.320 -0.001 0.000 0.183 81 A C -0.085 177.188 177.584 -0.517 0.000 1.568 81 A CA 0.005 51.883 52.037 -0.265 0.000 1.796 81 A CB 0.030 18.976 19.000 -0.090 0.000 1.908 81 A HN 0.058 nan 8.150 nan 0.000 0.851 82 Y N 0.973 121.291 120.300 0.030 0.000 2.481 82 Y HA 0.452 5.002 4.550 -0.001 0.000 0.247 82 Y C 1.610 177.489 175.900 -0.035 0.000 1.151 82 Y CA 0.157 58.253 58.100 -0.008 0.000 1.238 82 Y CB 0.273 38.721 38.460 -0.021 0.000 1.179 82 Y HN 1.037 nan 8.280 nan 0.000 0.524 83 G N 1.271 110.097 108.800 0.044 0.000 2.575 83 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.267 83 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.267 83 G C 1.292 176.072 174.900 -0.201 0.000 1.264 83 G CA 0.295 45.373 45.100 -0.037 0.000 0.935 83 G HN 0.546 nan 8.290 nan 0.000 0.568 84 A N -1.580 121.059 122.820 -0.302 0.000 1.968 84 A HA 0.210 4.529 4.320 -0.001 0.000 0.217 84 A C 2.670 180.069 177.584 -0.308 0.000 1.169 84 A CA 3.273 54.941 52.037 -0.615 0.000 0.638 84 A CB -0.926 17.888 19.000 -0.310 0.000 0.812 84 A HN 2.119 nan 8.150 nan 0.000 0.446 85 T N -3.515 110.958 114.554 -0.136 0.000 2.896 85 T HA 0.381 4.731 4.350 -0.001 0.000 0.263 85 T C 1.594 176.262 174.700 -0.054 0.000 1.050 85 T CA 1.272 63.330 62.100 -0.071 0.000 1.140 85 T CB -0.748 68.097 68.868 -0.038 0.000 0.877 85 T HN 1.764 nan 8.240 nan 0.000 0.457 86 G N 1.492 110.287 108.800 -0.008 0.000 2.528 86 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.262 86 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.262 86 G C -0.361 174.535 174.900 -0.007 0.000 1.200 86 G CA 0.284 45.404 45.100 0.033 0.000 0.951 86 G HN 1.009 nan 8.290 nan 0.000 0.566 87 H N 1.436 120.348 119.070 -0.263 0.000 3.078 87 H HA 0.574 5.130 4.556 -0.001 0.000 0.319 87 H C -2.512 172.683 175.328 -0.220 0.000 0.995 87 H CA -1.249 54.607 56.048 -0.321 0.000 1.417 87 H CB 1.837 31.238 29.762 -0.603 0.000 1.598 87 H HN 0.385 nan 8.280 nan 0.000 0.515 88 P HA 0.105 nan 4.420 nan 0.000 0.262 88 P C 0.843 178.055 177.300 -0.147 0.000 1.199 88 P CA 1.540 64.523 63.100 -0.196 0.000 0.763 88 P CB 0.724 32.302 31.700 -0.202 0.000 0.790 89 G N 2.606 111.353 108.800 -0.090 0.000 2.217 89 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.246 89 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.246 89 G C 0.636 175.507 174.900 -0.049 0.000 0.990 89 G CA 0.291 45.356 45.100 -0.059 0.000 0.627 89 G HN 0.494 nan 8.290 nan 0.000 0.522 90 I N -0.334 120.195 120.570 -0.067 0.000 3.623 90 I HA 0.359 4.528 4.170 -0.001 0.000 0.253 90 I C 0.341 176.347 176.117 -0.185 0.000 1.144 90 I CA -0.039 61.201 61.300 -0.101 0.000 1.461 90 I CB 0.268 38.209 38.000 -0.097 0.000 1.575 90 I HN -0.079 nan 8.210 nan 0.000 0.445 91 I N 3.926 124.360 120.570 -0.226 0.000 2.362 91 I HA 0.326 4.496 4.170 -0.001 0.000 0.289 91 I C -2.324 173.726 176.117 -0.111 0.000 0.994 91 I CA -2.261 58.895 61.300 -0.240 0.000 1.158 91 I CB 0.744 38.532 38.000 -0.353 0.000 1.315 91 I HN -0.105 nan 8.210 nan 0.000 0.451 92 P HA 0.242 nan 4.420 nan 0.000 0.273 92 P C -2.690 174.614 177.300 0.007 0.000 1.250 92 P CA -1.406 61.685 63.100 -0.014 0.000 0.793 92 P CB -0.483 31.223 31.700 0.010 0.000 1.011 93 P HA 0.015 nan 4.420 nan 0.000 0.268 93 P C 0.040 177.404 177.300 0.107 0.000 1.205 93 P CA 0.646 63.754 63.100 0.012 0.000 0.771 93 P CB -0.307 31.448 31.700 0.091 0.000 0.858 94 H N -1.367 117.733 119.070 0.050 0.000 2.820 94 H HA -0.197 4.358 4.556 -0.001 0.000 0.295 94 H C 0.094 175.455 175.328 0.054 0.000 1.187 94 H CA 0.637 56.716 56.048 0.051 0.000 1.144 94 H CB -1.744 28.040 29.762 0.036 0.000 1.354 94 H HN 0.538 nan 8.280 nan 0.000 0.395 95 A N 1.397 124.292 122.820 0.125 0.000 2.362 95 A HA 0.385 4.705 4.320 -0.001 0.000 0.276 95 A C 0.774 178.427 177.584 0.115 0.000 1.153 95 A CA -0.067 52.036 52.037 0.110 0.000 0.813 95 A CB 0.415 19.464 19.000 0.082 0.000 1.081 95 A HN 0.241 nan 8.150 nan 0.000 0.507 96 T N 3.975 118.590 114.554 0.101 0.000 2.814 96 T HA 0.416 4.765 4.350 -0.001 0.000 0.297 96 T C 0.103 174.871 174.700 0.113 0.000 0.956 96 T CA 0.353 62.511 62.100 0.097 0.000 1.123 96 T CB -0.082 68.827 68.868 0.069 0.000 0.902 96 T HN 0.430 nan 8.240 nan 0.000 0.528 97 L N 3.100 124.412 121.223 0.149 0.000 2.334 97 L HA 0.724 5.063 4.340 -0.001 0.000 0.272 97 L C -0.501 176.441 176.870 0.121 0.000 1.020 97 L CA -1.199 53.738 54.840 0.161 0.000 0.812 97 L CB 1.789 44.012 42.059 0.272 0.000 1.264 97 L HN 0.301 nan 8.230 nan 0.000 0.439 98 V N 2.169 122.077 119.914 -0.009 0.000 2.443 98 V HA 0.414 4.534 4.120 -0.001 0.000 0.293 98 V C -0.881 175.137 176.094 -0.125 0.000 1.021 98 V CA -0.382 61.918 62.300 -0.000 0.000 0.848 98 V CB 1.575 33.392 31.823 -0.010 0.000 0.998 98 V HN 0.381 nan 8.190 nan 0.000 0.424 99 F N 2.446 122.440 119.950 0.073 0.000 2.444 99 F HA 0.458 4.984 4.527 -0.001 0.000 0.342 99 F C 0.289 176.094 175.800 0.008 0.000 1.121 99 F CA -0.611 57.434 58.000 0.074 0.000 0.997 99 F CB 1.627 40.707 39.000 0.133 0.000 1.130 99 F HN 0.427 nan 8.300 nan 0.000 0.454 100 D N 3.726 124.243 120.400 0.195 0.000 2.380 100 D HA 0.295 4.935 4.640 -0.001 0.000 0.230 100 D C -1.194 175.200 176.300 0.156 0.000 1.154 100 D CA 0.105 54.174 54.000 0.115 0.000 0.859 100 D CB 1.152 41.985 40.800 0.056 0.000 1.045 100 D HN 0.343 nan 8.370 nan 0.000 0.495 101 V N 3.039 122.997 119.914 0.074 0.000 2.638 101 V HA 0.519 4.638 4.120 -0.001 0.000 0.306 101 V C -1.140 174.973 176.094 0.033 0.000 1.052 101 V CA -0.763 61.569 62.300 0.053 0.000 0.885 101 V CB 1.868 33.565 31.823 -0.210 0.000 0.999 101 V HN 0.521 nan 8.190 nan 0.000 0.424 102 E N 4.890 125.150 120.200 0.101 0.000 2.145 102 E HA 0.407 4.757 4.350 -0.001 0.000 0.270 102 E C -1.356 175.298 176.600 0.090 0.000 0.906 102 E CA -1.012 55.437 56.400 0.082 0.000 0.761 102 E CB 1.840 31.604 29.700 0.106 0.000 1.116 102 E HN 0.808 nan 8.360 nan 0.000 0.408 103 L N 6.723 127.972 121.223 0.043 0.000 2.385 103 L HA 0.167 4.506 4.340 -0.001 0.000 0.285 103 L C 0.232 177.114 176.870 0.020 0.000 1.125 103 L CA 0.422 55.284 54.840 0.037 0.000 0.890 103 L CB 0.135 42.194 42.059 0.000 0.000 1.251 103 L HN 0.828 nan 8.230 nan 0.000 0.445 104 L N 4.339 125.582 121.223 0.033 0.000 2.044 104 L HA 0.029 4.368 4.340 -0.001 0.000 0.205 104 L C 0.804 177.667 176.870 -0.011 0.000 1.075 104 L CA 1.013 55.862 54.840 0.014 0.000 0.747 104 L CB -0.387 41.676 42.059 0.007 0.000 0.903 104 L HN 0.686 nan 8.230 nan 0.000 0.435 105 K N -1.491 118.896 120.400 -0.021 0.000 2.615 105 K HA 0.490 4.810 4.320 -0.001 0.000 0.291 105 K C -1.706 174.864 176.600 -0.050 0.000 1.017 105 K CA -0.957 55.308 56.287 -0.036 0.000 0.882 105 K CB 1.606 34.086 32.500 -0.034 0.000 1.522 105 K HN -0.313 nan 8.250 nan 0.000 0.412 106 L N 1.521 122.711 121.223 -0.055 0.000 2.329 106 L HA 0.517 4.856 4.340 -0.001 0.000 0.279 106 L C -0.486 176.347 176.870 -0.062 0.000 1.014 106 L CA 0.047 54.846 54.840 -0.067 0.000 0.814 106 L CB 1.421 43.445 42.059 -0.058 0.000 1.257 106 L HN 0.800 nan 8.230 nan 0.000 0.424 107 E N 0.000 120.155 120.200 -0.076 0.000 2.725 107 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 107 E CA 0.000 56.361 56.400 -0.065 0.000 0.976 107 E CB 0.000 29.660 29.700 -0.067 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440