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 1tvd_1_B DATA FIRST_RESID 1 DATA SEQUENCE DKVTQSSPDQ TVASGSEVVL LcTYDTVYSN PDLFWYRIRP DYSFQFVFYG DATA SEQUENCE DDSRSEQGRF SVKHILTQKA FHLVISPVRT EDSATYYcAF TLXXXXXPPP DATA SEQUENCE TDKLIFGKGT RVTVEP 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.495 176.300 0.326 0.000 2.045 1 D CA 0.000 54.205 54.000 0.341 0.000 0.868 1 D CB 0.000 41.076 40.800 0.460 0.000 0.688 2 K N -1.075 119.556 120.400 0.384 0.000 2.575 2 K HA 0.731 5.047 4.320 -0.006 0.000 0.279 2 K C -1.672 175.149 176.600 0.369 0.000 0.969 2 K CA -0.863 55.594 56.287 0.283 0.000 0.868 2 K CB 1.827 34.429 32.500 0.169 0.000 1.457 2 K HN 0.040 nan 8.250 nan 0.000 0.426 3 V N 1.212 121.289 119.914 0.272 0.000 2.513 3 V HA 0.445 4.562 4.120 -0.006 0.000 0.299 3 V C -0.675 175.537 176.094 0.197 0.000 1.035 3 V CA -0.554 61.910 62.300 0.274 0.000 0.889 3 V CB 1.884 33.843 31.823 0.228 0.000 0.988 3 V HN 0.889 nan 8.190 nan 0.000 0.440 4 T N 4.620 119.286 114.554 0.186 0.000 2.792 4 T HA 0.449 4.796 4.350 -0.006 0.000 0.280 4 T C -0.496 174.309 174.700 0.176 0.000 0.990 4 T CA -0.444 61.750 62.100 0.157 0.000 0.960 4 T CB 1.068 70.012 68.868 0.127 0.000 0.939 4 T HN 0.674 nan 8.240 nan 0.000 0.439 5 Q N 1.852 121.751 119.800 0.166 0.000 2.523 5 Q HA 0.301 4.637 4.340 -0.006 0.000 0.251 5 Q C 0.319 176.408 176.000 0.148 0.000 1.033 5 Q CA -0.402 55.516 55.803 0.193 0.000 0.746 5 Q CB 1.145 30.005 28.738 0.203 0.000 1.189 5 Q HN 0.594 nan 8.270 nan 0.000 0.508 6 S N 0.189 115.970 115.700 0.134 0.000 2.603 6 S HA 0.020 4.487 4.470 -0.006 0.000 0.220 6 S C 0.657 175.293 174.600 0.060 0.000 0.967 6 S CA 0.005 58.257 58.200 0.087 0.000 0.920 6 S CB 0.304 63.548 63.200 0.074 0.000 0.773 6 S HN 0.345 nan 8.310 nan 0.000 0.529 7 S N 3.898 119.640 115.700 0.069 0.000 2.528 7 S HA 0.279 4.746 4.470 -0.006 0.000 0.277 7 S C -1.875 172.744 174.600 0.032 0.000 1.297 7 S CA -0.979 57.240 58.200 0.032 0.000 1.052 7 S CB 0.571 63.786 63.200 0.025 0.000 0.917 7 S HN 0.312 nan 8.310 nan 0.000 0.492 8 P HA 0.251 nan 4.420 nan 0.000 0.274 8 P C -0.892 176.416 177.300 0.013 0.000 1.246 8 P CA -0.597 62.512 63.100 0.015 0.000 0.795 8 P CB 0.501 32.205 31.700 0.005 0.000 1.006 9 D N 0.754 121.165 120.400 0.018 0.000 2.414 9 D HA 0.092 4.729 4.640 -0.006 0.000 0.242 9 D C 0.454 176.758 176.300 0.007 0.000 1.129 9 D CA 0.600 54.612 54.000 0.020 0.000 0.885 9 D CB 0.468 41.283 40.800 0.026 0.000 1.198 9 D HN 0.357 nan 8.370 nan 0.000 0.437 10 Q N -0.266 119.535 119.800 0.002 0.000 2.397 10 Q HA 0.643 4.979 4.340 -0.006 0.000 0.275 10 Q C -1.144 174.853 176.000 -0.006 0.000 1.090 10 Q CA -0.993 54.804 55.803 -0.011 0.000 0.809 10 Q CB 1.693 30.410 28.738 -0.035 0.000 1.362 10 Q HN 0.133 nan 8.270 nan 0.000 0.431 11 T N 1.485 116.033 114.554 -0.009 0.000 2.809 11 T HA 0.576 4.923 4.350 -0.006 0.000 0.284 11 T C -0.408 174.283 174.700 -0.016 0.000 0.992 11 T CA -0.591 61.506 62.100 -0.005 0.000 0.957 11 T CB 1.267 70.135 68.868 0.000 0.000 0.942 11 T HN 0.570 nan 8.240 nan 0.000 0.439 12 V N 0.094 119.997 119.914 -0.019 0.000 3.078 12 V HA 1.022 5.138 4.120 -0.006 0.000 0.311 12 V C -0.153 175.927 176.094 -0.023 0.000 1.138 12 V CA -1.618 60.664 62.300 -0.029 0.000 1.007 12 V CB 1.462 33.256 31.823 -0.048 0.000 1.045 12 V HN 0.998 nan 8.190 nan 0.000 0.432 13 A N 1.576 124.381 122.820 -0.025 0.000 2.322 13 A HA 0.683 4.999 4.320 -0.006 0.000 0.269 13 A C 0.602 178.171 177.584 -0.025 0.000 1.094 13 A CA 0.279 52.303 52.037 -0.020 0.000 0.807 13 A CB 0.677 19.665 19.000 -0.020 0.000 1.047 13 A HN 1.545 nan 8.150 nan 0.000 0.487 14 S N 0.099 115.788 115.700 -0.017 0.000 2.558 14 S HA 0.411 4.877 4.470 -0.006 0.000 0.288 14 S C 1.455 176.039 174.600 -0.027 0.000 1.318 14 S CA 1.215 59.404 58.200 -0.018 0.000 1.056 14 S CB 0.071 63.267 63.200 -0.007 0.000 0.853 14 S HN 2.409 nan 8.310 nan 0.000 0.505 15 G N 2.960 111.738 108.800 -0.037 0.000 2.194 15 G HA2 -0.223 3.733 3.960 -0.006 0.000 0.236 15 G HA3 -0.223 3.733 3.960 -0.006 0.000 0.236 15 G C 0.343 175.210 174.900 -0.056 0.000 0.987 15 G CA 0.261 45.335 45.100 -0.042 0.000 0.635 15 G HN 0.867 nan 8.290 nan 0.000 0.520 16 S N -0.207 115.454 115.700 -0.064 0.000 2.641 16 S HA 0.545 5.012 4.470 -0.006 0.000 0.261 16 S C 0.175 174.712 174.600 -0.105 0.000 1.257 16 S CA 0.107 58.262 58.200 -0.075 0.000 0.983 16 S CB 1.682 64.839 63.200 -0.072 0.000 0.990 16 S HN 0.562 nan 8.310 nan 0.000 0.572 17 E N 0.410 120.543 120.200 -0.112 0.000 2.199 17 E HA 0.563 4.910 4.350 -0.006 0.000 0.269 17 E C -1.371 175.134 176.600 -0.157 0.000 0.899 17 E CA -0.788 55.526 56.400 -0.144 0.000 0.772 17 E CB 1.349 30.975 29.700 -0.123 0.000 1.155 17 E HN 0.456 nan 8.360 nan 0.000 0.408 18 V N 0.913 120.701 119.914 -0.209 0.000 2.876 18 V HA 0.759 4.876 4.120 -0.006 0.000 0.312 18 V C -1.155 174.783 176.094 -0.260 0.000 1.085 18 V CA -0.714 61.455 62.300 -0.219 0.000 0.945 18 V CB 1.863 33.539 31.823 -0.244 0.000 1.017 18 V HN 0.429 nan 8.190 nan 0.000 0.428 19 V N 4.830 124.605 119.914 -0.232 0.000 2.483 19 V HA 0.531 4.647 4.120 -0.006 0.000 0.297 19 V C -0.871 175.081 176.094 -0.237 0.000 1.027 19 V CA -0.479 61.675 62.300 -0.243 0.000 0.855 19 V CB 1.507 33.213 31.823 -0.195 0.000 0.995 19 V HN 0.764 nan 8.190 nan 0.000 0.424 20 L N 5.690 126.739 121.223 -0.290 0.000 2.287 20 L HA 0.538 4.875 4.340 -0.006 0.000 0.287 20 L C -0.238 176.654 176.870 0.038 0.000 1.022 20 L CA -0.632 54.097 54.840 -0.185 0.000 0.814 20 L CB 1.201 43.015 42.059 -0.408 0.000 1.217 20 L HN 0.387 nan 8.230 nan 0.000 0.420 21 L N 3.270 124.562 121.223 0.115 0.000 2.350 21 L HA 0.523 4.859 4.340 -0.006 0.000 0.275 21 L C 0.115 177.304 176.870 0.532 0.000 1.099 21 L CA 0.003 54.975 54.840 0.220 0.000 0.808 21 L CB 1.335 43.387 42.059 -0.012 0.000 1.149 21 L HN 0.759 nan 8.230 nan 0.000 0.442 22 c N 2.213 121.243 118.600 0.716 0.000 3.006 22 c HA 0.807 5.373 4.570 -0.006 0.000 0.359 22 c C -0.486 173.823 174.090 0.365 0.000 1.103 22 c CA -0.152 56.458 56.329 0.468 0.000 1.286 22 c CB 0.993 43.736 42.510 0.389 0.000 1.694 22 c HN 1.001 nan 8.230 nan 0.000 0.511 23 T N 2.446 117.160 114.554 0.267 0.000 2.912 23 T HA 0.755 5.101 4.350 -0.006 0.000 0.299 23 T C -1.110 173.704 174.700 0.189 0.000 1.052 23 T CA -0.467 61.726 62.100 0.155 0.000 0.996 23 T CB 1.342 70.252 68.868 0.070 0.000 1.070 23 T HN 1.105 nan 8.240 nan 0.000 0.465 24 Y N -0.213 120.115 120.300 0.046 0.000 2.468 24 Y HA 0.827 5.376 4.550 -0.002 0.000 0.342 24 Y C -0.846 175.034 175.900 -0.034 0.000 1.021 24 Y CA -1.559 56.557 58.100 0.026 0.000 1.079 24 Y CB 1.574 39.972 38.460 -0.103 0.000 1.226 24 Y HN 0.668 nan 8.280 nan 0.000 0.460 25 D N 1.578 122.038 120.400 0.100 0.000 2.421 25 D HA 0.371 5.007 4.640 -0.006 0.000 0.254 25 D C -1.354 174.966 176.300 0.032 0.000 1.238 25 D CA 0.030 54.036 54.000 0.010 0.000 0.919 25 D CB 1.507 42.330 40.800 0.039 0.000 1.152 25 D HN 0.824 nan 8.370 nan 0.000 0.552 26 T N 1.439 115.943 114.554 -0.083 0.000 2.900 26 T HA 0.314 4.661 4.350 -0.006 0.000 0.303 26 T C 1.102 175.715 174.700 -0.146 0.000 1.142 26 T CA -0.404 61.632 62.100 -0.107 0.000 1.007 26 T CB 1.323 69.954 68.868 -0.395 0.000 1.156 26 T HN 0.148 nan 8.240 nan 0.000 0.490 27 V N 1.617 121.370 119.914 -0.268 0.000 3.217 27 V HA 0.340 4.457 4.120 -0.006 0.000 0.264 27 V C 0.054 175.890 176.094 -0.430 0.000 1.135 27 V CA 0.566 62.638 62.300 -0.380 0.000 1.142 27 V CB -1.467 30.068 31.823 -0.479 0.000 0.754 27 V HN 0.701 nan 8.190 nan 0.000 0.484 28 Y N 0.907 121.192 120.300 -0.025 0.000 2.334 28 Y HA 0.673 5.226 4.550 0.004 0.000 0.328 28 Y C 0.965 176.837 175.900 -0.046 0.000 1.130 28 Y CA -0.666 57.419 58.100 -0.024 0.000 1.163 28 Y CB 1.108 39.563 38.460 -0.008 0.000 1.207 28 Y HN -0.017 nan 8.280 nan 0.000 0.471 29 S N 1.615 117.385 115.700 0.116 0.000 2.632 29 S HA 0.113 4.580 4.470 -0.006 0.000 0.271 29 S C 0.093 174.718 174.600 0.041 0.000 1.260 29 S CA -0.778 57.456 58.200 0.056 0.000 1.010 29 S CB 0.322 63.546 63.200 0.039 0.000 0.965 29 S HN 0.792 nan 8.310 nan 0.000 0.534 30 N N 1.952 120.663 118.700 0.018 0.000 2.669 30 N HA -0.114 4.622 4.740 -0.006 0.000 0.266 30 N C -2.551 172.925 175.510 -0.058 0.000 1.024 30 N CA 0.148 53.190 53.050 -0.014 0.000 0.766 30 N CB -0.770 37.717 38.487 -0.001 0.000 0.898 30 N HN 0.361 nan 8.380 nan 0.000 0.548 31 P HA 0.248 nan 4.420 nan 0.000 0.277 31 P C -0.729 176.435 177.300 -0.227 0.000 1.240 31 P CA -0.235 62.767 63.100 -0.163 0.000 0.798 31 P CB 0.694 32.195 31.700 -0.331 0.000 0.979 32 D N 1.651 122.005 120.400 -0.077 0.000 2.371 32 D HA 0.247 4.883 4.640 -0.006 0.000 0.256 32 D C 0.137 176.240 176.300 -0.328 0.000 1.193 32 D CA 0.329 54.256 54.000 -0.122 0.000 0.881 32 D CB 0.253 41.197 40.800 0.240 0.000 1.143 32 D HN 0.231 nan 8.370 nan 0.000 0.473 33 L N 2.865 123.579 121.223 -0.849 0.000 2.331 33 L HA 0.554 4.891 4.340 -0.006 0.000 0.275 33 L C -0.432 175.882 176.870 -0.927 0.000 1.022 33 L CA -0.726 53.515 54.840 -0.998 0.000 0.812 33 L CB 0.840 41.715 42.059 -1.974 0.000 1.257 33 L HN 0.223 nan 8.230 nan 0.000 0.435 34 F N -0.255 119.656 119.950 -0.065 0.000 2.626 34 F HA 0.457 4.979 4.527 -0.007 0.000 0.311 34 F C -1.073 174.873 175.800 0.244 0.000 1.088 34 F CA -0.694 57.459 58.000 0.254 0.000 0.949 34 F CB 1.692 40.878 39.000 0.310 0.000 1.322 34 F HN 0.281 nan 8.300 nan 0.000 0.461 35 W N 1.567 123.129 121.300 0.436 0.000 2.715 35 W HA 0.637 5.295 4.660 -0.004 0.000 0.331 35 W C -1.571 175.019 176.519 0.118 0.000 1.031 35 W CA -0.515 57.043 57.345 0.356 0.000 1.237 35 W CB 1.547 31.169 29.460 0.270 0.000 1.378 35 W HN 0.312 nan 8.180 nan 0.000 0.454 36 Y N 2.251 122.920 120.300 0.615 0.000 2.570 36 Y HA 0.648 5.194 4.550 -0.007 0.000 0.345 36 Y C 0.073 176.297 175.900 0.540 0.000 1.014 36 Y CA -1.432 56.918 58.100 0.416 0.000 1.063 36 Y CB 2.230 40.780 38.460 0.150 0.000 1.272 36 Y HN 0.340 nan 8.280 nan 0.000 0.477 37 R N 1.799 122.633 120.500 0.557 0.000 2.621 37 R HA 0.642 4.979 4.340 -0.006 0.000 0.284 37 R C -2.062 174.451 176.300 0.356 0.000 0.998 37 R CA -0.731 55.504 56.100 0.225 0.000 0.895 37 R CB 1.553 31.535 30.300 -0.529 0.000 1.195 37 R HN 0.511 nan 8.270 nan 0.000 0.450 38 I N 3.710 124.414 120.570 0.225 0.000 2.304 38 I HA 0.322 4.488 4.170 -0.006 0.000 0.291 38 I C 0.376 176.534 176.117 0.068 0.000 1.018 38 I CA -0.695 60.662 61.300 0.095 0.000 1.260 38 I CB 1.113 39.101 38.000 -0.020 0.000 1.390 38 I HN 0.558 nan 8.210 nan 0.000 0.475 39 R N 7.081 127.628 120.500 0.078 0.000 2.528 39 R HA 0.275 4.612 4.340 -0.006 0.000 0.271 39 R C -1.466 174.856 176.300 0.037 0.000 1.056 39 R CA -1.642 54.490 56.100 0.053 0.000 1.117 39 R CB 0.369 30.703 30.300 0.058 0.000 1.085 39 R HN 0.261 nan 8.270 nan 0.000 0.530 40 P HA -0.179 nan 4.420 nan 0.000 0.217 40 P C 0.377 177.561 177.300 -0.193 0.000 1.148 40 P CA 1.424 64.493 63.100 -0.052 0.000 0.834 40 P CB 0.120 31.795 31.700 -0.042 0.000 0.783 41 D N -3.188 117.114 120.400 -0.163 0.000 2.319 41 D HA -0.120 4.516 4.640 -0.006 0.000 0.230 41 D C 0.079 176.256 176.300 -0.204 0.000 1.094 41 D CA -0.390 53.446 54.000 -0.275 0.000 0.856 41 D CB -0.720 40.006 40.800 -0.122 0.000 0.915 41 D HN 0.176 nan 8.370 nan 0.000 0.517 42 Y N -0.870 119.424 120.300 -0.011 0.000 4.884 42 Y HA -0.290 4.256 4.550 -0.006 0.000 0.276 42 Y C 0.765 176.659 175.900 -0.011 0.000 0.915 42 Y CA -0.000 58.078 58.100 -0.036 0.000 1.768 42 Y CB -2.695 35.742 38.460 -0.039 0.000 1.172 42 Y HN 0.268 nan 8.280 nan 0.000 0.470 43 S N 1.375 117.176 115.700 0.167 0.000 2.549 43 S HA 0.364 4.830 4.470 -0.006 0.000 0.286 43 S C -0.359 174.384 174.600 0.239 0.000 1.314 43 S CA -0.346 57.957 58.200 0.171 0.000 1.062 43 S CB 0.889 64.168 63.200 0.132 0.000 0.865 43 S HN 0.226 nan 8.310 nan 0.000 0.498 44 F N 2.728 122.729 119.950 0.085 0.000 2.332 44 F HA 0.399 4.922 4.527 -0.007 0.000 0.368 44 F C 0.202 176.117 175.800 0.193 0.000 1.110 44 F CA -1.381 56.682 58.000 0.104 0.000 1.087 44 F CB 0.878 39.888 39.000 0.016 0.000 1.235 44 F HN 0.722 nan 8.300 nan 0.000 0.470 45 Q N 4.695 124.768 119.800 0.456 0.000 2.241 45 Q HA 0.205 4.541 4.340 -0.006 0.000 0.254 45 Q C -0.924 175.264 176.000 0.312 0.000 0.917 45 Q CA -0.874 55.109 55.803 0.300 0.000 0.919 45 Q CB 2.296 31.137 28.738 0.171 0.000 1.237 45 Q HN 0.565 nan 8.270 nan 0.000 0.434 46 F N 3.347 123.352 119.950 0.093 0.000 2.456 46 F HA 0.114 4.637 4.527 -0.007 0.000 0.358 46 F C -0.004 175.712 175.800 -0.139 0.000 1.095 46 F CA 0.114 58.000 58.000 -0.190 0.000 1.216 46 F CB 0.560 39.484 39.000 -0.128 0.000 1.125 46 F HN 0.329 nan 8.300 nan 0.000 0.549 47 V N 5.410 124.760 119.914 -0.940 0.000 2.854 47 V HA 0.255 4.371 4.120 -0.006 0.000 0.236 47 V C -0.511 175.062 176.094 -0.868 0.000 1.157 47 V CA 0.191 62.081 62.300 -0.683 0.000 1.187 47 V CB -0.077 31.657 31.823 -0.149 0.000 0.949 47 V HN 0.631 nan 8.190 nan 0.000 0.488 48 F N -1.032 118.445 119.950 -0.788 0.000 2.619 48 F HA 0.646 5.170 4.527 -0.005 0.000 0.308 48 F C -1.124 174.726 175.800 0.084 0.000 1.097 48 F CA -1.269 56.545 58.000 -0.309 0.000 0.953 48 F CB 2.323 41.298 39.000 -0.040 0.000 1.287 48 F HN 0.078 nan 8.300 nan 0.000 0.446 49 Y N 1.581 122.149 120.300 0.447 0.000 2.536 49 Y HA 0.865 5.412 4.550 -0.005 0.000 0.347 49 Y C -0.776 175.307 175.900 0.305 0.000 1.000 49 Y CA -1.020 57.237 58.100 0.262 0.000 1.051 49 Y CB 2.377 40.993 38.460 0.261 0.000 1.259 49 Y HN 0.734 nan 8.280 nan 0.000 0.468 50 G N 3.346 111.377 108.800 -1.282 0.000 2.616 50 G HA2 0.456 4.413 3.960 -0.006 0.000 0.294 50 G HA3 0.456 4.413 3.960 -0.006 0.000 0.294 50 G C -2.265 172.048 174.900 -0.977 0.000 1.489 50 G CA -0.645 43.931 45.100 -0.873 0.000 0.836 50 G HN 0.825 nan 8.290 nan 0.000 0.527 51 D N -1.160 118.959 120.400 -0.469 0.000 2.758 51 D HA 0.445 5.081 4.640 -0.006 0.000 0.262 51 D C 0.857 177.177 176.300 0.033 0.000 1.113 51 D CA -0.073 53.792 54.000 -0.225 0.000 1.114 51 D CB 0.424 41.158 40.800 -0.110 0.000 1.363 51 D HN 0.377 nan 8.370 nan 0.000 0.617 52 D N -1.265 119.142 120.400 0.011 0.000 2.310 52 D HA -0.101 4.535 4.640 -0.006 0.000 0.212 52 D C 1.062 177.318 176.300 -0.073 0.000 0.965 52 D CA 1.380 55.336 54.000 -0.074 0.000 0.879 52 D CB -0.321 40.435 40.800 -0.073 0.000 0.921 52 D HN 0.249 nan 8.370 nan 0.000 0.510 53 S N -1.489 114.203 115.700 -0.013 0.000 2.603 53 S HA 0.233 4.700 4.470 -0.006 0.000 0.232 53 S C 0.649 175.271 174.600 0.038 0.000 1.016 53 S CA -0.775 57.427 58.200 0.004 0.000 0.976 53 S CB 0.342 63.548 63.200 0.010 0.000 0.921 53 S HN 0.493 nan 8.310 nan 0.000 0.516 54 R N 0.337 120.870 120.500 0.056 0.000 2.690 54 R HA 0.693 5.030 4.340 -0.006 0.000 0.269 54 R C -1.650 174.713 176.300 0.104 0.000 1.037 54 R CA -0.605 55.550 56.100 0.092 0.000 0.877 54 R CB 0.823 31.187 30.300 0.108 0.000 1.255 54 R HN 0.159 nan 8.270 nan 0.000 0.467 55 S N -0.302 115.506 115.700 0.179 0.000 2.595 55 S HA 0.597 5.064 4.470 -0.006 0.000 0.281 55 S C -1.039 173.778 174.600 0.360 0.000 1.117 55 S CA -0.865 57.504 58.200 0.282 0.000 0.873 55 S CB 2.313 65.718 63.200 0.341 0.000 1.108 55 S HN 0.772 nan 8.310 nan 0.000 0.477 56 E N 0.489 120.938 120.200 0.415 0.000 2.287 56 E HA 0.292 4.638 4.350 -0.006 0.000 0.274 56 E C -1.768 174.636 176.600 -0.327 0.000 0.896 56 E CA -0.456 56.044 56.400 0.167 0.000 0.788 56 E CB 1.315 31.183 29.700 0.279 0.000 1.244 56 E HN 0.543 nan 8.360 nan 0.000 0.408 57 Q N 2.445 122.286 119.800 0.069 0.000 2.347 57 Q HA 0.356 4.692 4.340 -0.006 0.000 0.265 57 Q C 0.334 176.403 176.000 0.116 0.000 1.024 57 Q CA 0.360 56.213 55.803 0.083 0.000 0.731 57 Q CB 1.559 30.326 28.738 0.049 0.000 1.245 57 Q HN 0.971 nan 8.270 nan 0.000 0.472 58 G N 3.075 111.952 108.800 0.128 0.000 2.253 58 G HA2 -0.346 3.611 3.960 -0.006 0.000 0.251 58 G HA3 -0.346 3.611 3.960 -0.006 0.000 0.251 58 G C 0.903 175.858 174.900 0.093 0.000 0.998 58 G CA 0.530 45.690 45.100 0.099 0.000 0.621 58 G HN 0.545 nan 8.290 nan 0.000 0.524 59 R N -1.201 119.393 120.500 0.156 0.000 2.316 59 R HA 0.419 4.756 4.340 -0.006 0.000 0.201 59 R C -0.022 176.234 176.300 -0.073 0.000 0.888 59 R CA 0.143 56.265 56.100 0.037 0.000 1.041 59 R CB 0.431 30.748 30.300 0.028 0.000 1.115 59 R HN 0.306 nan 8.270 nan 0.000 0.559 60 F N 0.640 120.625 119.950 0.058 0.000 2.508 60 F HA 0.444 4.967 4.527 -0.007 0.000 0.325 60 F C 0.189 176.051 175.800 0.104 0.000 1.090 60 F CA -0.801 57.241 58.000 0.070 0.000 0.945 60 F CB 2.105 41.228 39.000 0.205 0.000 1.156 60 F HN -0.169 nan 8.300 nan 0.000 0.463 61 S N 0.624 116.313 115.700 -0.019 0.000 2.547 61 S HA 0.795 5.261 4.470 -0.006 0.000 0.270 61 S C -1.278 172.954 174.600 -0.612 0.000 1.150 61 S CA -0.995 57.025 58.200 -0.300 0.000 0.850 61 S CB 1.228 64.361 63.200 -0.112 0.000 1.118 61 S HN 0.815 nan 8.310 nan 0.000 0.461 62 V N -0.979 118.450 119.914 -0.810 0.000 2.667 62 V HA 0.734 4.850 4.120 -0.006 0.000 0.308 62 V C -0.714 175.176 176.094 -0.341 0.000 1.048 62 V CA -0.908 60.966 62.300 -0.710 0.000 0.928 62 V CB 1.419 32.594 31.823 -1.080 0.000 1.004 62 V HN 0.942 nan 8.190 nan 0.000 0.444 63 K N 2.506 122.779 120.400 -0.212 0.000 2.419 63 K HA 0.344 4.661 4.320 -0.006 0.000 0.244 63 K C -0.682 175.942 176.600 0.040 0.000 1.045 63 K CA -0.202 56.060 56.287 -0.042 0.000 1.004 63 K CB 0.491 33.010 32.500 0.032 0.000 1.376 63 K HN 0.964 nan 8.250 nan 0.000 0.460 64 H N 4.451 123.528 119.070 0.010 0.000 2.872 64 H HA 0.216 4.767 4.556 -0.007 0.000 0.273 64 H C -0.541 174.832 175.328 0.075 0.000 1.205 64 H CA -0.620 55.520 56.048 0.152 0.000 1.342 64 H CB 0.173 30.093 29.762 0.264 0.000 1.469 64 H HN 0.425 nan 8.280 nan 0.000 0.487 65 I N 7.445 128.131 120.570 0.194 0.000 2.287 65 I HA -0.037 4.129 4.170 -0.006 0.000 0.290 65 I C 1.138 177.276 176.117 0.036 0.000 1.069 65 I CA -0.300 61.032 61.300 0.054 0.000 1.237 65 I CB 1.236 39.257 38.000 0.035 0.000 1.418 65 I HN 0.649 nan 8.210 nan 0.000 0.481 66 L N 3.858 125.041 121.223 -0.066 0.000 1.990 66 L HA -0.231 4.105 4.340 -0.006 0.000 0.213 66 L C 2.691 179.534 176.870 -0.045 0.000 1.072 66 L CA 2.134 56.934 54.840 -0.068 0.000 0.755 66 L CB -0.882 41.106 42.059 -0.119 0.000 0.889 66 L HN 0.755 nan 8.230 nan 0.000 0.432 67 T N -3.392 111.137 114.554 -0.041 0.000 2.977 67 T HA -0.214 4.133 4.350 -0.006 0.000 0.271 67 T C 1.544 176.217 174.700 -0.046 0.000 1.105 67 T CA 1.137 63.213 62.100 -0.039 0.000 1.116 67 T CB -0.164 68.688 68.868 -0.027 0.000 0.878 67 T HN 0.472 nan 8.240 nan 0.000 0.509 68 Q N -0.165 119.608 119.800 -0.044 0.000 2.281 68 Q HA 0.211 4.547 4.340 -0.006 0.000 0.215 68 Q C -0.099 175.823 176.000 -0.130 0.000 0.867 68 Q CA -0.416 55.357 55.803 -0.051 0.000 0.940 68 Q CB 0.505 29.243 28.738 0.000 0.000 1.111 68 Q HN 0.231 nan 8.270 nan 0.000 0.513 69 K N -0.175 120.110 120.400 -0.193 0.000 3.096 69 K HA -0.176 4.141 4.320 -0.006 0.000 0.266 69 K C -0.679 175.656 176.600 -0.442 0.000 1.043 69 K CA 0.879 56.822 56.287 -0.574 0.000 0.758 69 K CB -2.088 29.947 32.500 -0.775 0.000 1.260 69 K HN 0.334 nan 8.250 nan 0.000 0.481 70 A N 0.181 122.979 122.820 -0.037 0.000 2.325 70 A HA 0.793 5.109 4.320 -0.006 0.000 0.333 70 A C -0.499 177.188 177.584 0.170 0.000 1.155 70 A CA -0.494 51.501 52.037 -0.069 0.000 0.814 70 A CB 0.696 19.454 19.000 -0.403 0.000 1.206 70 A HN 0.271 nan 8.150 nan 0.000 0.482 71 F N 3.082 122.964 119.950 -0.113 0.000 2.627 71 F HA 0.286 4.809 4.527 -0.006 0.000 0.344 71 F C -0.278 175.687 175.800 0.276 0.000 1.505 71 F CA -0.648 57.348 58.000 -0.007 0.000 1.111 71 F CB 0.128 39.072 39.000 -0.093 0.000 1.585 71 F HN 0.626 nan 8.300 nan 0.000 0.582 72 H N 2.092 121.269 119.070 0.178 0.000 2.732 72 H HA 0.316 4.867 4.556 -0.007 0.000 0.351 72 H C -0.426 174.768 175.328 -0.224 0.000 1.090 72 H CA -0.186 55.917 56.048 0.092 0.000 1.431 72 H CB 1.724 31.497 29.762 0.019 0.000 1.447 72 H HN 0.429 nan 8.280 nan 0.000 0.582 73 L N 3.341 124.363 121.223 -0.335 0.000 2.296 73 L HA 0.344 4.681 4.340 -0.006 0.000 0.286 73 L C -0.910 175.655 176.870 -0.508 0.000 1.023 73 L CA -0.514 53.871 54.840 -0.759 0.000 0.812 73 L CB 1.256 42.375 42.059 -1.567 0.000 1.223 73 L HN 0.318 nan 8.230 nan 0.000 0.421 74 V N 6.585 126.251 119.914 -0.414 0.000 2.448 74 V HA 0.500 4.617 4.120 -0.006 0.000 0.295 74 V C -0.135 175.727 176.094 -0.387 0.000 1.025 74 V CA -0.447 61.651 62.300 -0.337 0.000 0.859 74 V CB 1.609 33.291 31.823 -0.236 0.000 0.988 74 V HN 0.590 nan 8.190 nan 0.000 0.431 75 I N 3.637 123.930 120.570 -0.462 0.000 2.382 75 I HA 0.615 4.781 4.170 -0.006 0.000 0.286 75 I C -0.156 175.709 176.117 -0.419 0.000 1.002 75 I CA -0.156 60.755 61.300 -0.648 0.000 1.135 75 I CB 1.814 39.324 38.000 -0.816 0.000 1.288 75 I HN 0.596 nan 8.210 nan 0.000 0.448 76 S N 8.248 123.740 115.700 -0.346 0.000 2.680 76 S HA 0.520 4.987 4.470 -0.006 0.000 0.262 76 S C -2.774 171.733 174.600 -0.155 0.000 1.138 76 S CA -0.835 57.237 58.200 -0.213 0.000 1.072 76 S CB 1.421 64.525 63.200 -0.160 0.000 1.097 76 S HN 0.447 nan 8.310 nan 0.000 0.468 77 P HA 0.439 nan 4.420 nan 0.000 0.283 77 P C -0.528 176.669 177.300 -0.171 0.000 1.271 77 P CA -0.633 62.386 63.100 -0.135 0.000 0.841 77 P CB 1.388 33.039 31.700 -0.081 0.000 1.122 78 V N 1.913 121.728 119.914 -0.164 0.000 2.785 78 V HA 0.353 4.470 4.120 -0.006 0.000 0.300 78 V C 0.424 176.479 176.094 -0.066 0.000 1.062 78 V CA -0.401 61.806 62.300 -0.155 0.000 1.029 78 V CB 0.683 32.414 31.823 -0.153 0.000 1.024 78 V HN 0.530 nan 8.190 nan 0.000 0.477 79 R N 2.472 122.962 120.500 -0.016 0.000 2.919 79 R HA 0.419 4.756 4.340 -0.006 0.000 0.260 79 R C 1.012 177.336 176.300 0.040 0.000 1.067 79 R CA -0.287 55.824 56.100 0.019 0.000 1.003 79 R CB 1.426 31.753 30.300 0.045 0.000 1.192 79 R HN 0.736 nan 8.270 nan 0.000 0.488 80 T N 1.030 115.606 114.554 0.038 0.000 2.759 80 T HA -0.182 4.164 4.350 -0.006 0.000 0.269 80 T C 1.326 176.066 174.700 0.065 0.000 1.042 80 T CA 1.753 63.878 62.100 0.043 0.000 1.140 80 T CB -0.142 68.745 68.868 0.031 0.000 0.864 80 T HN 0.681 nan 8.240 nan 0.000 0.455 81 E N 1.540 121.786 120.200 0.076 0.000 2.515 81 E HA -0.155 4.192 4.350 -0.006 0.000 0.201 81 E C 0.565 177.249 176.600 0.140 0.000 1.071 81 E CA 0.850 57.306 56.400 0.093 0.000 0.880 81 E CB -0.229 29.524 29.700 0.088 0.000 0.828 81 E HN 0.452 nan 8.360 nan 0.000 0.540 82 D N 1.063 121.564 120.400 0.168 0.000 2.339 82 D HA 0.047 4.683 4.640 -0.006 0.000 0.217 82 D C -0.077 176.393 176.300 0.283 0.000 1.050 82 D CA 0.143 54.308 54.000 0.275 0.000 0.856 82 D CB 0.307 41.262 40.800 0.258 0.000 0.922 82 D HN -0.045 nan 8.370 nan 0.000 0.518 83 S N 0.720 116.524 115.700 0.174 0.000 2.509 83 S HA 0.422 4.888 4.470 -0.006 0.000 0.287 83 S C 0.290 174.979 174.600 0.150 0.000 1.248 83 S CA -0.121 58.172 58.200 0.155 0.000 1.089 83 S CB 0.533 63.788 63.200 0.091 0.000 0.900 83 S HN 0.378 nan 8.310 nan 0.000 0.496 84 A N 3.687 126.623 122.820 0.194 0.000 2.410 84 A HA 0.647 4.963 4.320 -0.006 0.000 0.300 84 A C -0.895 176.767 177.584 0.130 0.000 1.077 84 A CA -0.927 51.158 52.037 0.080 0.000 0.610 84 A CB 0.649 19.587 19.000 -0.103 0.000 1.371 84 A HN 0.476 nan 8.150 nan 0.000 0.510 85 T N 1.362 115.943 114.554 0.046 0.000 2.772 85 T HA 0.590 4.936 4.350 -0.006 0.000 0.288 85 T C -1.389 173.315 174.700 0.008 0.000 0.994 85 T CA 0.258 62.398 62.100 0.068 0.000 0.951 85 T CB 0.059 68.942 68.868 0.024 0.000 0.933 85 T HN 0.340 nan 8.240 nan 0.000 0.447 86 Y N 2.338 122.683 120.300 0.074 0.000 2.327 86 Y HA 0.438 4.984 4.550 -0.007 0.000 0.336 86 Y C -0.245 175.804 175.900 0.249 0.000 1.035 86 Y CA -0.989 57.303 58.100 0.320 0.000 1.165 86 Y CB 0.593 39.264 38.460 0.352 0.000 1.181 86 Y HN 0.568 nan 8.280 nan 0.000 0.494 87 Y N 1.881 122.614 120.300 0.721 0.000 2.341 87 Y HA 0.416 4.962 4.550 -0.007 0.000 0.338 87 Y C 0.004 176.102 175.900 0.330 0.000 0.965 87 Y CA -0.916 57.504 58.100 0.533 0.000 1.108 87 Y CB 1.394 40.204 38.460 0.584 0.000 1.180 87 Y HN 0.654 nan 8.280 nan 0.000 0.458 88 c N 3.459 122.036 118.600 -0.039 0.000 2.405 88 c HA 0.953 5.520 4.570 -0.006 0.000 0.365 88 c C -0.004 174.077 174.090 -0.015 0.000 1.233 88 c CA -0.033 55.958 56.329 -0.562 0.000 2.230 88 c CB -0.825 41.142 42.510 -0.904 0.000 2.443 88 c HN 0.953 nan 8.230 nan 0.000 0.556 89 A N 3.757 126.572 122.820 -0.007 0.000 2.601 89 A HA 0.886 5.203 4.320 -0.006 0.000 0.291 89 A C -1.209 176.418 177.584 0.072 0.000 1.075 89 A CA -0.445 51.557 52.037 -0.058 0.000 0.671 89 A CB 0.918 19.712 19.000 -0.343 0.000 1.277 89 A HN 1.600 nan 8.150 nan 0.000 0.417 90 F N -0.907 118.997 119.950 -0.077 0.000 2.613 90 F HA 0.829 5.352 4.527 -0.007 0.000 0.310 90 F C -0.056 175.730 175.800 -0.024 0.000 1.085 90 F CA -0.330 57.650 58.000 -0.033 0.000 0.945 90 F CB 1.272 40.173 39.000 -0.166 0.000 1.298 90 F HN 0.724 nan 8.300 nan 0.000 0.455 91 T N 0.944 115.676 114.554 0.298 0.000 2.928 91 T HA 0.701 5.048 4.350 -0.006 0.000 0.284 91 T C -0.087 174.733 174.700 0.200 0.000 1.008 91 T CA -0.801 61.372 62.100 0.121 0.000 1.057 91 T CB 1.510 70.454 68.868 0.127 0.000 1.018 91 T HN 0.782 nan 8.240 nan 0.000 0.493 99 P HA 0.184 nan 4.420 nan 0.000 0.272 99 P C -1.643 175.619 177.300 -0.063 0.000 1.240 99 P CA -0.729 62.333 63.100 -0.064 0.000 0.791 99 P CB -0.107 31.567 31.700 -0.044 0.000 0.978 100 P HA -0.060 nan 4.420 nan 0.000 0.229 100 P C 1.088 178.361 177.300 -0.044 0.000 1.160 100 P CA 1.142 64.219 63.100 -0.039 0.000 0.777 100 P CB -0.261 31.421 31.700 -0.029 0.000 0.814 101 T N 0.641 115.164 114.554 -0.051 0.000 2.595 101 T HA -0.192 4.154 4.350 -0.006 0.000 0.264 101 T C 0.952 175.617 174.700 -0.058 0.000 1.058 101 T CA 1.812 63.882 62.100 -0.051 0.000 1.166 101 T CB -1.176 67.660 68.868 -0.053 0.000 0.863 101 T HN 0.443 nan 8.240 nan 0.000 0.415 102 D N 1.049 121.409 120.400 -0.067 0.000 2.782 102 D HA -0.215 4.422 4.640 -0.006 0.000 0.231 102 D C -0.378 175.875 176.300 -0.077 0.000 1.163 102 D CA 0.889 54.853 54.000 -0.060 0.000 0.680 102 D CB -1.465 39.307 40.800 -0.046 0.000 1.062 102 D HN 0.416 nan 8.370 nan 0.000 0.425 103 K N -0.255 120.095 120.400 -0.083 0.000 2.126 103 K HA 0.551 4.867 4.320 -0.006 0.000 0.257 103 K C 0.683 177.184 176.600 -0.166 0.000 1.007 103 K CA -0.809 55.413 56.287 -0.108 0.000 0.928 103 K CB 1.037 33.491 32.500 -0.076 0.000 1.013 103 K HN 0.094 nan 8.250 nan 0.000 0.473 104 L N 2.522 123.599 121.223 -0.243 0.000 2.350 104 L HA 0.288 4.625 4.340 -0.006 0.000 0.275 104 L C -0.263 176.338 176.870 -0.449 0.000 1.099 104 L CA -0.570 54.002 54.840 -0.446 0.000 0.808 104 L CB 0.612 42.230 42.059 -0.736 0.000 1.149 104 L HN 0.348 nan 8.230 nan 0.000 0.442 105 I N 2.957 123.137 120.570 -0.650 0.000 2.382 105 I HA 0.343 4.510 4.170 -0.006 0.000 0.286 105 I C -0.323 175.479 176.117 -0.525 0.000 1.002 105 I CA -0.257 60.707 61.300 -0.560 0.000 1.135 105 I CB 1.128 38.575 38.000 -0.923 0.000 1.288 105 I HN 0.318 nan 8.210 nan 0.000 0.448 106 F N 3.163 123.021 119.950 -0.152 0.000 2.432 106 F HA 0.675 5.199 4.527 -0.006 0.000 0.329 106 F C 1.199 177.036 175.800 0.062 0.000 1.076 106 F CA -0.269 57.721 58.000 -0.017 0.000 1.018 106 F CB 1.640 40.648 39.000 0.014 0.000 1.201 106 F HN 0.475 nan 8.300 nan 0.000 0.489 107 G N 0.970 110.001 108.800 0.386 0.000 2.557 107 G HA2 0.253 4.209 3.960 -0.006 0.000 0.292 107 G HA3 0.253 4.209 3.960 -0.006 0.000 0.292 107 G C 0.302 175.418 174.900 0.360 0.000 1.237 107 G CA -0.609 44.665 45.100 0.289 0.000 0.978 107 G HN 0.698 nan 8.290 nan 0.000 0.498 108 K N -0.364 120.185 120.400 0.247 0.000 2.432 108 K HA 0.256 4.572 4.320 -0.006 0.000 0.196 108 K C 1.094 177.796 176.600 0.170 0.000 1.038 108 K CA 0.742 57.164 56.287 0.226 0.000 0.986 108 K CB 0.009 32.594 32.500 0.142 0.000 0.782 108 K HN 0.960 nan 8.250 nan 0.000 0.485 109 G N 0.615 109.417 108.800 0.003 0.000 2.675 109 G HA2 -0.160 3.797 3.960 -0.006 0.000 0.686 109 G HA3 -0.160 3.797 3.960 -0.006 0.000 0.686 109 G C -0.738 174.087 174.900 -0.126 0.000 1.215 109 G CA -0.953 43.877 45.100 -0.451 0.000 0.777 109 G HN -0.004 nan 8.290 nan 0.000 0.638 110 T N 1.400 115.917 114.554 -0.061 0.000 2.949 110 T HA 0.535 4.882 4.350 -0.006 0.000 0.300 110 T C 0.317 175.078 174.700 0.101 0.000 0.988 110 T CA -0.656 61.483 62.100 0.065 0.000 0.993 110 T CB 1.470 70.424 68.868 0.144 0.000 0.984 110 T HN 0.778 nan 8.240 nan 0.000 0.442 111 R N 2.716 123.259 120.500 0.072 0.000 2.340 111 R HA 0.589 4.926 4.340 -0.006 0.000 0.300 111 R C -1.164 175.198 176.300 0.104 0.000 1.069 111 R CA -0.301 55.861 56.100 0.103 0.000 0.984 111 R CB 0.474 30.814 30.300 0.066 0.000 1.003 111 R HN 0.399 nan 8.270 nan 0.000 0.459 112 V N 4.223 124.232 119.914 0.159 0.000 2.376 112 V HA 0.251 4.367 4.120 -0.006 0.000 0.287 112 V C -0.485 175.672 176.094 0.105 0.000 1.015 112 V CA -0.650 61.709 62.300 0.098 0.000 0.834 112 V CB 1.891 33.749 31.823 0.059 0.000 1.001 112 V HN 0.837 nan 8.190 nan 0.000 0.428 113 T N 4.713 119.301 114.554 0.056 0.000 2.758 113 T HA 0.494 4.841 4.350 -0.006 0.000 0.285 113 T C -0.190 174.528 174.700 0.030 0.000 0.981 113 T CA -0.315 61.814 62.100 0.049 0.000 0.965 113 T CB 1.402 70.290 68.868 0.035 0.000 0.927 113 T HN 0.330 nan 8.240 nan 0.000 0.448 114 V N 4.483 124.419 119.914 0.036 0.000 2.328 114 V HA 0.263 4.379 4.120 -0.006 0.000 0.278 114 V C 0.418 176.521 176.094 0.016 0.000 1.021 114 V CA -0.899 61.412 62.300 0.019 0.000 0.838 114 V CB 0.873 32.712 31.823 0.027 0.000 0.999 114 V HN 0.843 nan 8.190 nan 0.000 0.447 115 E N 7.409 127.613 120.200 0.006 0.000 2.290 115 E HA 0.223 4.569 4.350 -0.006 0.000 0.277 115 E C -2.100 174.502 176.600 0.004 0.000 1.035 115 E CA -1.351 55.052 56.400 0.005 0.000 0.873 115 E CB 0.889 30.589 29.700 0.000 0.000 1.029 115 E HN 0.503 nan 8.360 nan 0.000 0.419 116 P HA 0.000 nan 4.420 nan 0.000 0.216 116 P CA 0.000 63.103 63.100 0.006 0.000 0.800 116 P CB 0.000 31.705 31.700 0.008 0.000 0.726