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 1d7h_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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.513 174.900 -0.645 0.000 0.946 1 G CA 0.000 44.413 45.100 -1.144 0.000 0.502 2 V N 0.172 119.860 119.914 -0.376 0.000 2.656 2 V HA 0.797 4.916 4.120 -0.000 0.000 0.307 2 V C -0.700 175.361 176.094 -0.055 0.000 1.051 2 V CA -0.490 61.742 62.300 -0.113 0.000 0.893 2 V CB 1.549 33.380 31.823 0.014 0.000 0.999 2 V HN 0.988 nan 8.190 nan 0.000 0.426 3 Q N 4.540 124.332 119.800 -0.014 0.000 2.293 3 Q HA 0.703 5.043 4.340 -0.000 0.000 0.261 3 Q C -1.790 174.224 176.000 0.023 0.000 0.960 3 Q CA -0.622 55.181 55.803 0.001 0.000 0.882 3 Q CB 2.063 30.803 28.738 0.003 0.000 1.275 3 Q HN 0.710 nan 8.270 nan 0.000 0.445 4 V N 4.114 124.041 119.914 0.022 0.000 2.384 4 V HA 0.404 4.523 4.120 -0.000 0.000 0.287 4 V C -0.730 175.381 176.094 0.027 0.000 1.020 4 V CA -0.620 61.696 62.300 0.027 0.000 0.850 4 V CB 1.477 33.317 31.823 0.029 0.000 0.987 4 V HN 0.842 nan 8.190 nan 0.000 0.436 5 E N 2.268 122.485 120.200 0.028 0.000 2.199 5 E HA 0.458 4.807 4.350 -0.000 0.000 0.265 5 E C -0.680 175.935 176.600 0.024 0.000 0.882 5 E CA -0.663 55.753 56.400 0.025 0.000 0.759 5 E CB 2.048 31.763 29.700 0.025 0.000 1.148 5 E HN 0.627 nan 8.360 nan 0.000 0.412 6 T N 2.840 117.407 114.554 0.022 0.000 2.919 6 T HA 0.187 4.537 4.350 -0.000 0.000 0.302 6 T C 1.049 175.758 174.700 0.015 0.000 1.031 6 T CA 0.128 62.239 62.100 0.018 0.000 1.127 6 T CB 0.560 69.439 68.868 0.018 0.000 0.952 6 T HN 0.420 nan 8.240 nan 0.000 0.540 7 I N 1.122 121.700 120.570 0.013 0.000 3.565 7 I HA 0.118 4.287 4.170 -0.000 0.000 0.287 7 I C 0.891 177.012 176.117 0.007 0.000 1.193 7 I CA 0.097 61.404 61.300 0.011 0.000 1.402 7 I CB 0.598 38.606 38.000 0.014 0.000 1.284 7 I HN 0.630 nan 8.210 nan 0.000 0.454 8 S N 1.825 117.528 115.700 0.004 0.000 2.572 8 S HA 0.508 4.978 4.470 -0.000 0.000 0.274 8 S C -2.939 171.657 174.600 -0.006 0.000 1.150 8 S CA -1.320 56.880 58.200 -0.000 0.000 0.944 8 S CB 2.001 65.201 63.200 -0.000 0.000 1.071 8 S HN -0.159 nan 8.310 nan 0.000 0.479 9 P HA 0.355 nan 4.420 nan 0.000 0.272 9 P C 0.474 177.754 177.300 -0.034 0.000 1.223 9 P CA 0.104 63.194 63.100 -0.017 0.000 0.784 9 P CB 0.630 32.324 31.700 -0.010 0.000 0.923 10 G N 1.212 109.976 108.800 -0.058 0.000 2.736 10 G HA2 0.204 4.163 3.960 -0.000 0.000 0.229 10 G HA3 0.204 4.163 3.960 -0.000 0.000 0.229 10 G C 0.447 175.292 174.900 -0.092 0.000 1.380 10 G CA -0.232 44.815 45.100 -0.088 0.000 1.040 10 G HN 0.503 nan 8.290 nan 0.000 0.568 11 D N -1.720 118.605 120.400 -0.124 0.000 2.347 11 D HA 0.132 4.772 4.640 -0.000 0.000 0.215 11 D C 1.705 177.945 176.300 -0.099 0.000 0.976 11 D CA 0.974 54.914 54.000 -0.100 0.000 0.884 11 D CB -0.473 40.268 40.800 -0.098 0.000 0.915 11 D HN 1.159 nan 8.370 nan 0.000 0.526 12 G N 0.580 109.287 108.800 -0.155 0.000 2.168 12 G HA2 -0.389 3.570 3.960 -0.000 0.000 0.257 12 G HA3 -0.389 3.570 3.960 -0.000 0.000 0.257 12 G C 1.060 175.951 174.900 -0.015 0.000 0.997 12 G CA 0.690 45.740 45.100 -0.082 0.000 0.708 12 G HN 0.519 nan 8.290 nan 0.000 0.520 13 R N -1.739 118.671 120.500 -0.151 0.000 2.663 13 R HA 0.131 4.471 4.340 -0.000 0.000 0.199 13 R C 0.179 176.470 176.300 -0.016 0.000 0.870 13 R CA 0.600 56.716 56.100 0.027 0.000 1.040 13 R CB 0.323 30.633 30.300 0.016 0.000 1.524 13 R HN 0.244 nan 8.270 nan 0.000 0.643 14 T N 2.459 116.871 114.554 -0.237 0.000 2.794 14 T HA 0.397 4.747 4.350 -0.000 0.000 0.304 14 T C -0.790 173.706 174.700 -0.339 0.000 0.973 14 T CA 0.038 62.039 62.100 -0.166 0.000 0.972 14 T CB 0.067 68.857 68.868 -0.131 0.000 0.952 14 T HN -0.095 nan 8.240 nan 0.000 0.509 15 F N 3.573 123.510 119.950 -0.021 0.000 2.443 15 F HA 0.439 4.965 4.527 -0.000 0.000 0.335 15 F C -2.066 173.717 175.800 -0.028 0.000 1.104 15 F CA -2.912 55.076 58.000 -0.021 0.000 1.013 15 F CB 1.104 40.096 39.000 -0.013 0.000 1.136 15 F HN 0.300 nan 8.300 nan 0.000 0.470 16 P HA 0.076 nan 4.420 nan 0.000 0.268 16 P C -0.870 176.467 177.300 0.062 0.000 1.204 16 P CA -0.130 62.996 63.100 0.043 0.000 0.768 16 P CB 0.559 32.265 31.700 0.009 0.000 0.842 17 K N 2.734 123.150 120.400 0.026 0.000 2.281 17 K HA 0.409 4.729 4.320 -0.000 0.000 0.242 17 K C 0.185 176.790 176.600 0.009 0.000 0.971 17 K CA -0.967 55.335 56.287 0.024 0.000 0.834 17 K CB 1.169 33.680 32.500 0.019 0.000 1.181 17 K HN 0.275 nan 8.250 nan 0.000 0.435 18 R N 0.212 120.722 120.500 0.017 0.000 2.537 18 R HA 0.071 4.411 4.340 -0.000 0.000 0.281 18 R C 1.110 177.411 176.300 0.002 0.000 0.988 18 R CA 1.280 57.390 56.100 0.017 0.000 1.077 18 R CB -0.677 29.634 30.300 0.019 0.000 0.932 18 R HN 1.000 nan 8.270 nan 0.000 0.409 19 G N 1.967 110.765 108.800 -0.003 0.000 2.254 19 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.225 19 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.225 19 G C 0.096 174.973 174.900 -0.038 0.000 1.003 19 G CA -0.208 44.884 45.100 -0.014 0.000 0.622 19 G HN 0.547 nan 8.290 nan 0.000 0.507 20 Q N 0.766 120.534 119.800 -0.055 0.000 2.312 20 Q HA 0.532 4.871 4.340 -0.000 0.000 0.236 20 Q C -0.411 175.497 176.000 -0.154 0.000 0.965 20 Q CA 0.267 56.017 55.803 -0.088 0.000 0.894 20 Q CB 0.888 29.576 28.738 -0.084 0.000 1.225 20 Q HN 0.185 nan 8.270 nan 0.000 0.478 21 T N 1.567 116.017 114.554 -0.173 0.000 2.733 21 T HA 0.245 4.594 4.350 -0.000 0.000 0.294 21 T C -0.455 174.047 174.700 -0.329 0.000 0.956 21 T CA -0.458 61.490 62.100 -0.254 0.000 0.987 21 T CB 0.074 68.835 68.868 -0.178 0.000 0.920 21 T HN 0.538 nan 8.240 nan 0.000 0.470 22 C N 3.932 122.886 119.300 -0.576 0.000 2.388 22 C HA 0.558 5.018 4.460 -0.000 0.000 0.362 22 C C 0.540 175.296 174.990 -0.390 0.000 1.266 22 C CA -0.909 57.791 59.018 -0.531 0.000 2.028 22 C CB 0.002 27.262 27.740 -0.799 0.000 2.440 22 C HN 0.625 nan 8.230 nan 0.000 0.547 23 V N 5.099 124.891 119.914 -0.203 0.000 2.334 23 V HA 0.580 4.699 4.120 -0.000 0.000 0.281 23 V C 0.133 176.207 176.094 -0.033 0.000 1.016 23 V CA -0.108 62.125 62.300 -0.111 0.000 0.832 23 V CB 0.988 32.748 31.823 -0.105 0.000 0.999 23 V HN 0.814 nan 8.190 nan 0.000 0.439 24 V N 1.839 121.808 119.914 0.092 0.000 3.074 24 V HA 0.731 4.850 4.120 -0.000 0.000 0.314 24 V C -1.069 175.164 176.094 0.231 0.000 1.117 24 V CA -0.678 61.722 62.300 0.167 0.000 1.014 24 V CB 2.536 34.509 31.823 0.250 0.000 1.057 24 V HN 0.737 nan 8.190 nan 0.000 0.438 25 H N 1.858 121.071 119.070 0.238 0.000 2.538 25 H HA 0.778 5.334 4.556 -0.000 0.000 0.353 25 H C -1.288 174.194 175.328 0.257 0.000 1.109 25 H CA -0.204 55.961 56.048 0.195 0.000 1.192 25 H CB 1.717 31.528 29.762 0.082 0.000 1.555 25 H HN 0.933 nan 8.280 nan 0.000 0.518 26 Y N -0.621 119.888 120.300 0.349 0.000 2.625 26 Y HA 0.633 5.183 4.550 -0.001 0.000 0.338 26 Y C -1.357 174.663 175.900 0.199 0.000 1.123 26 Y CA -0.902 57.365 58.100 0.278 0.000 1.046 26 Y CB 1.279 40.004 38.460 0.442 0.000 1.299 26 Y HN 0.372 nan 8.280 nan 0.000 0.464 27 T N 1.855 116.580 114.554 0.285 0.000 2.937 27 T HA 0.619 4.968 4.350 -0.000 0.000 0.297 27 T C -0.355 174.369 174.700 0.040 0.000 0.991 27 T CA -0.464 61.667 62.100 0.051 0.000 0.990 27 T CB 1.230 70.071 68.868 -0.046 0.000 0.991 27 T HN 1.127 nan 8.240 nan 0.000 0.440 28 G N 2.798 111.421 108.800 -0.294 0.000 2.356 28 G HA2 0.725 4.685 3.960 -0.000 0.000 0.322 28 G HA3 0.725 4.685 3.960 -0.000 0.000 0.322 28 G C -0.804 173.505 174.900 -0.985 0.000 1.125 28 G CA -0.563 43.877 45.100 -1.100 0.000 0.885 28 G HN 0.588 nan 8.290 nan 0.000 0.467 29 M N 0.860 120.105 119.600 -0.592 0.000 2.593 29 M HA 0.442 4.922 4.480 -0.000 0.000 0.290 29 M C -0.433 175.929 176.300 0.103 0.000 1.244 29 M CA -0.592 54.621 55.300 -0.145 0.000 0.857 29 M CB 2.619 35.157 32.600 -0.103 0.000 1.738 29 M HN 0.226 nan 8.290 nan 0.000 0.461 30 L N 0.631 121.952 121.223 0.163 0.000 2.431 30 L HA 0.323 4.663 4.340 -0.000 0.000 0.260 30 L C 1.247 178.158 176.870 0.069 0.000 1.098 30 L CA -0.420 54.495 54.840 0.126 0.000 0.800 30 L CB 0.544 42.659 42.059 0.094 0.000 1.210 30 L HN 0.782 nan 8.230 nan 0.000 0.465 31 E N 0.687 120.923 120.200 0.060 0.000 2.136 31 E HA -0.301 4.049 4.350 -0.000 0.000 0.202 31 E C 1.383 178.003 176.600 0.034 0.000 1.019 31 E CA 1.984 58.412 56.400 0.046 0.000 0.819 31 E CB -0.107 29.619 29.700 0.043 0.000 0.739 31 E HN 0.772 nan 8.360 nan 0.000 0.458 32 D N -1.232 119.187 120.400 0.031 0.000 2.264 32 D HA -0.102 4.538 4.640 -0.000 0.000 0.208 32 D C 1.407 177.718 176.300 0.018 0.000 0.966 32 D CA 1.281 55.295 54.000 0.023 0.000 0.864 32 D CB 0.302 41.115 40.800 0.021 0.000 0.933 32 D HN 0.345 nan 8.370 nan 0.000 0.499 33 G N 0.904 109.717 108.800 0.020 0.000 2.205 33 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.180 33 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.180 33 G C 0.095 174.999 174.900 0.007 0.000 1.004 33 G CA 0.036 45.141 45.100 0.008 0.000 0.670 33 G HN 0.529 nan 8.290 nan 0.000 0.496 34 K N 1.486 121.902 120.400 0.026 0.000 2.383 34 K HA 0.353 4.673 4.320 -0.000 0.000 0.286 34 K C 0.621 177.248 176.600 0.045 0.000 1.051 34 K CA -0.439 55.868 56.287 0.034 0.000 0.974 34 K CB 0.350 32.878 32.500 0.047 0.000 0.968 34 K HN 0.207 nan 8.250 nan 0.000 0.475 35 K N 4.806 125.208 120.400 0.003 0.000 2.350 35 K HA 0.015 4.335 4.320 -0.000 0.000 0.279 35 K C 0.168 176.786 176.600 0.031 0.000 1.027 35 K CA -0.136 56.118 56.287 -0.055 0.000 0.969 35 K CB 0.339 32.793 32.500 -0.078 0.000 0.954 35 K HN 0.686 nan 8.250 nan 0.000 0.474 36 F N 0.470 120.387 119.950 -0.054 0.000 2.789 36 F HA 0.419 4.946 4.527 -0.000 0.000 0.320 36 F C -0.343 175.439 175.800 -0.030 0.000 1.079 36 F CA -0.747 57.222 58.000 -0.051 0.000 1.205 36 F CB 0.704 39.662 39.000 -0.070 0.000 1.046 36 F HN 0.389 nan 8.300 nan 0.000 0.586 37 D N 0.120 120.338 120.400 -0.302 0.000 2.663 37 D HA 0.443 5.082 4.640 -0.000 0.000 0.233 37 D C -1.636 174.547 176.300 -0.195 0.000 1.240 37 D CA -0.195 53.730 54.000 -0.126 0.000 0.774 37 D CB 2.375 43.214 40.800 0.064 0.000 1.443 37 D HN 0.031 nan 8.370 nan 0.000 0.441 38 S N 0.718 116.289 115.700 -0.214 0.000 2.584 38 S HA 0.311 4.780 4.470 -0.000 0.000 0.282 38 S C 0.639 174.997 174.600 -0.404 0.000 1.138 38 S CA 0.177 58.154 58.200 -0.371 0.000 0.987 38 S CB 0.498 63.561 63.200 -0.228 0.000 1.137 38 S HN 0.474 nan 8.310 nan 0.000 0.457 39 S N 4.692 119.987 115.700 -0.675 0.000 2.447 39 S HA -0.039 4.431 4.470 -0.000 0.000 0.233 39 S C 1.665 176.211 174.600 -0.090 0.000 1.006 39 S CA 0.271 58.317 58.200 -0.256 0.000 0.957 39 S CB -0.315 62.840 63.200 -0.076 0.000 0.773 39 S HN 0.766 nan 8.310 nan 0.000 0.507 40 R N 1.302 121.651 120.500 -0.252 0.000 2.115 40 R HA -0.015 4.325 4.340 -0.000 0.000 0.230 40 R C 1.429 177.617 176.300 -0.187 0.000 1.111 40 R CA 1.423 57.311 56.100 -0.352 0.000 0.976 40 R CB -0.462 29.610 30.300 -0.381 0.000 0.870 40 R HN 0.460 nan 8.270 nan 0.000 0.445 41 D N 0.486 120.800 120.400 -0.143 0.000 2.178 41 D HA -0.098 4.542 4.640 -0.000 0.000 0.202 41 D C 1.681 177.949 176.300 -0.052 0.000 0.974 41 D CA 1.051 54.997 54.000 -0.090 0.000 0.841 41 D CB -0.044 40.706 40.800 -0.082 0.000 0.953 41 D HN 0.223 nan 8.370 nan 0.000 0.478 42 R N 0.288 120.765 120.500 -0.038 0.000 2.297 42 R HA 0.045 4.384 4.340 -0.000 0.000 0.197 42 R C 0.304 176.626 176.300 0.037 0.000 0.943 42 R CA 0.023 56.127 56.100 0.006 0.000 1.038 42 R CB -0.322 29.992 30.300 0.024 0.000 0.957 42 R HN 0.039 nan 8.270 nan 0.000 0.484 43 N N 1.416 120.135 118.700 0.032 0.000 2.714 43 N HA -0.223 4.517 4.740 -0.000 0.000 0.252 43 N C -1.187 174.415 175.510 0.154 0.000 1.014 43 N CA 0.952 54.046 53.050 0.074 0.000 0.735 43 N CB -0.457 38.050 38.487 0.032 0.000 0.924 43 N HN 0.130 nan 8.380 nan 0.000 0.540 44 K N -0.084 120.454 120.400 0.230 0.000 2.615 44 K HA 0.528 4.848 4.320 -0.000 0.000 0.249 44 K C -3.005 173.707 176.600 0.186 0.000 0.977 44 K CA -1.777 54.611 56.287 0.169 0.000 0.833 44 K CB 1.595 34.169 32.500 0.122 0.000 1.208 44 K HN -0.139 nan 8.250 nan 0.000 0.443 45 P HA 0.120 nan 4.420 nan 0.000 0.269 45 P C -1.177 176.214 177.300 0.150 0.000 1.215 45 P CA -0.148 62.836 63.100 -0.194 0.000 0.780 45 P CB 0.285 31.814 31.700 -0.285 0.000 0.898 46 F N 2.539 122.570 119.950 0.134 0.000 2.421 46 F HA 0.435 4.962 4.527 -0.000 0.000 0.337 46 F C -0.001 175.960 175.800 0.267 0.000 1.105 46 F CA -0.568 57.603 58.000 0.284 0.000 1.049 46 F CB 1.140 40.477 39.000 0.561 0.000 1.139 46 F HN 0.080 nan 8.300 nan 0.000 0.479 47 K N 6.951 127.008 120.400 -0.572 0.000 2.316 47 K HA 0.548 4.867 4.320 -0.000 0.000 0.251 47 K C -1.628 174.621 176.600 -0.585 0.000 0.934 47 K CA -0.774 55.237 56.287 -0.459 0.000 0.802 47 K CB 2.521 34.879 32.500 -0.236 0.000 1.171 47 K HN 0.627 nan 8.250 nan 0.000 0.426 48 F N -0.876 118.804 119.950 -0.450 0.000 2.641 48 F HA 0.477 5.003 4.527 -0.000 0.000 0.308 48 F C -1.132 174.600 175.800 -0.112 0.000 1.105 48 F CA -1.348 56.489 58.000 -0.273 0.000 0.964 48 F CB 1.381 40.276 39.000 -0.174 0.000 1.294 48 F HN 0.372 nan 8.300 nan 0.000 0.442 49 M N 4.972 124.587 119.600 0.024 0.000 2.108 49 M HA 0.418 4.898 4.480 -0.000 0.000 0.354 49 M C -1.153 175.206 176.300 0.098 0.000 1.229 49 M CA -0.638 54.636 55.300 -0.043 0.000 1.081 49 M CB 0.932 33.529 32.600 -0.006 0.000 1.606 49 M HN 0.825 nan 8.290 nan 0.000 0.467 50 L N 5.306 126.529 121.223 0.000 0.000 2.490 50 L HA 0.161 4.501 4.340 -0.000 0.000 0.274 50 L C 1.167 178.098 176.870 0.101 0.000 1.201 50 L CA 1.414 56.331 54.840 0.127 0.000 0.869 50 L CB 0.592 42.679 42.059 0.046 0.000 1.123 50 L HN 1.126 nan 8.230 nan 0.000 0.484 51 G N 2.843 111.716 108.800 0.122 0.000 2.241 51 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.244 51 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.244 51 G C 1.002 175.937 174.900 0.058 0.000 0.998 51 G CA -0.003 45.139 45.100 0.070 0.000 0.621 51 G HN 0.584 nan 8.290 nan 0.000 0.519 52 K N 0.738 121.184 120.400 0.078 0.000 2.487 52 K HA 0.175 4.494 4.320 -0.000 0.000 0.192 52 K C 1.293 177.923 176.600 0.050 0.000 1.027 52 K CA 0.764 57.086 56.287 0.059 0.000 1.054 52 K CB -0.018 32.522 32.500 0.066 0.000 0.824 52 K HN 0.755 nan 8.250 nan 0.000 0.510 53 Q N 0.503 120.334 119.800 0.050 0.000 2.453 53 Q HA -0.206 4.134 4.340 -0.000 0.000 0.294 53 Q C 0.178 176.177 176.000 -0.001 0.000 1.295 53 Q CA 1.020 56.828 55.803 0.009 0.000 0.853 53 Q CB -1.441 27.291 28.738 -0.011 0.000 1.193 53 Q HN 0.565 nan 8.270 nan 0.000 0.461 54 E N -1.062 119.154 120.200 0.027 0.000 2.474 54 E HA 0.181 4.531 4.350 -0.000 0.000 0.195 54 E C 0.680 177.248 176.600 -0.053 0.000 1.039 54 E CA 0.638 57.053 56.400 0.024 0.000 0.881 54 E CB 0.525 30.279 29.700 0.090 0.000 0.970 54 E HN 0.320 nan 8.360 nan 0.000 0.486 55 V N -1.246 118.572 119.914 -0.160 0.000 3.160 55 V HA 0.507 4.627 4.120 -0.000 0.000 0.310 55 V C 0.251 176.142 176.094 -0.340 0.000 1.181 55 V CA -1.600 60.473 62.300 -0.380 0.000 1.047 55 V CB 1.546 32.974 31.823 -0.659 0.000 1.068 55 V HN 0.191 nan 8.190 nan 0.000 0.441 56 I N -1.031 119.242 120.570 -0.494 0.000 2.892 56 I HA 0.337 4.507 4.170 -0.000 0.000 0.287 56 I C 1.701 177.699 176.117 -0.199 0.000 1.205 56 I CA -0.174 60.888 61.300 -0.396 0.000 1.409 56 I CB 0.286 37.947 38.000 -0.564 0.000 1.367 56 I HN 0.872 nan 8.210 nan 0.000 0.597 57 R N 3.364 123.764 120.500 -0.168 0.000 2.103 57 R HA -0.158 4.182 4.340 -0.000 0.000 0.242 57 R C 2.070 178.402 176.300 0.054 0.000 1.142 57 R CA 2.111 58.137 56.100 -0.122 0.000 0.960 57 R CB -0.805 29.297 30.300 -0.329 0.000 0.858 57 R HN 1.045 nan 8.270 nan 0.000 0.439 58 G N -0.578 108.323 108.800 0.168 0.000 2.462 58 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.220 58 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.220 58 G C 0.743 175.785 174.900 0.236 0.000 1.121 58 G CA 0.577 45.855 45.100 0.296 0.000 0.758 58 G HN 0.391 nan 8.290 nan 0.000 0.559 59 W N 0.875 122.088 121.300 -0.145 0.000 2.443 59 W HA 0.199 4.859 4.660 -0.000 0.000 0.296 59 W C 2.558 179.046 176.519 -0.052 0.000 1.202 59 W CA 0.643 57.870 57.345 -0.197 0.000 1.312 59 W CB -0.112 29.080 29.460 -0.446 0.000 1.120 59 W HN 0.155 nan 8.180 nan 0.000 0.536 60 E N 0.288 120.599 120.200 0.186 0.000 2.085 60 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 60 E C 1.705 178.394 176.600 0.149 0.000 0.994 60 E CA 1.652 58.156 56.400 0.173 0.000 0.801 60 E CB -0.339 29.417 29.700 0.093 0.000 0.743 60 E HN 0.508 nan 8.360 nan 0.000 0.453 61 E N -0.406 119.879 120.200 0.140 0.000 2.170 61 E HA -0.012 4.338 4.350 -0.000 0.000 0.191 61 E C 2.109 178.776 176.600 0.111 0.000 0.981 61 E CA 0.611 57.092 56.400 0.134 0.000 0.830 61 E CB 0.012 29.824 29.700 0.188 0.000 0.775 61 E HN 0.234 nan 8.360 nan 0.000 0.470 62 G N 0.974 109.832 108.800 0.097 0.000 2.396 62 G HA2 -0.160 3.799 3.960 -0.000 0.000 0.214 62 G HA3 -0.160 3.799 3.960 -0.000 0.000 0.214 62 G C 1.697 176.612 174.900 0.025 0.000 1.166 62 G CA 0.256 45.383 45.100 0.045 0.000 0.793 62 G HN 0.080 nan 8.290 nan 0.000 0.533 63 V N 1.533 121.458 119.914 0.018 0.000 2.759 63 V HA -0.017 4.103 4.120 -0.000 0.000 0.256 63 V C 3.133 179.279 176.094 0.087 0.000 1.080 63 V CA 1.549 63.866 62.300 0.029 0.000 1.101 63 V CB -0.372 31.505 31.823 0.091 0.000 0.698 63 V HN 0.436 nan 8.190 nan 0.000 0.477 64 A N -0.703 122.184 122.820 0.113 0.000 2.168 64 A HA -0.155 4.165 4.320 -0.000 0.000 0.215 64 A C 1.996 179.684 177.584 0.174 0.000 1.152 64 A CA 1.015 53.128 52.037 0.127 0.000 0.716 64 A CB -0.269 18.791 19.000 0.100 0.000 0.794 64 A HN 0.643 nan 8.150 nan 0.000 0.465 65 Q N -1.037 118.858 119.800 0.158 0.000 2.282 65 Q HA 0.330 4.669 4.340 -0.000 0.000 0.206 65 Q C -0.080 176.107 176.000 0.312 0.000 0.878 65 Q CA -0.130 55.791 55.803 0.197 0.000 0.944 65 Q CB 0.344 29.142 28.738 0.100 0.000 1.100 65 Q HN 0.627 nan 8.270 nan 0.000 0.509 66 M N 0.470 120.199 119.600 0.215 0.000 2.528 66 M HA 0.302 4.781 4.480 -0.000 0.000 0.318 66 M C -0.054 176.174 176.300 -0.121 0.000 1.195 66 M CA -0.584 54.759 55.300 0.071 0.000 1.000 66 M CB 1.878 34.476 32.600 -0.004 0.000 1.615 66 M HN -0.070 nan 8.290 nan 0.000 0.469 67 S N 0.255 115.754 115.700 -0.335 0.000 2.621 67 S HA 0.624 5.094 4.470 -0.000 0.000 0.302 67 S C -0.382 174.037 174.600 -0.302 0.000 1.093 67 S CA -1.070 56.769 58.200 -0.602 0.000 1.017 67 S CB 1.301 63.983 63.200 -0.864 0.000 1.077 67 S HN 0.455 nan 8.310 nan 0.000 0.517 68 V N 2.268 122.021 119.914 -0.268 0.000 2.584 68 V HA 0.372 4.492 4.120 -0.000 0.000 0.303 68 V C 1.715 177.732 176.094 -0.127 0.000 1.035 68 V CA 1.690 63.893 62.300 -0.161 0.000 1.172 68 V CB -0.464 31.279 31.823 -0.134 0.000 0.896 68 V HN 1.600 nan 8.190 nan 0.000 0.486 69 G N 3.116 111.863 108.800 -0.088 0.000 2.195 69 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.246 69 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.246 69 G C 0.297 175.166 174.900 -0.051 0.000 0.984 69 G CA 0.365 45.429 45.100 -0.060 0.000 0.633 69 G HN 0.793 nan 8.290 nan 0.000 0.525 70 Q N 0.293 120.052 119.800 -0.069 0.000 2.340 70 Q HA 0.571 4.911 4.340 -0.000 0.000 0.249 70 Q C 0.218 176.202 176.000 -0.026 0.000 0.957 70 Q CA -0.528 55.245 55.803 -0.050 0.000 0.882 70 Q CB 0.480 29.178 28.738 -0.066 0.000 1.235 70 Q HN 0.451 nan 8.270 nan 0.000 0.439 71 R N 1.686 122.180 120.500 -0.010 0.000 2.480 71 R HA 0.714 5.054 4.340 -0.000 0.000 0.306 71 R C -1.929 174.375 176.300 0.006 0.000 0.958 71 R CA -0.207 55.896 56.100 0.005 0.000 0.861 71 R CB 1.524 31.832 30.300 0.014 0.000 1.171 71 R HN 0.651 nan 8.270 nan 0.000 0.445 72 A N 3.691 126.515 122.820 0.008 0.000 2.556 72 A HA 0.462 4.782 4.320 -0.000 0.000 0.294 72 A C -1.553 176.048 177.584 0.029 0.000 1.091 72 A CA -0.884 51.161 52.037 0.013 0.000 0.704 72 A CB 1.752 20.755 19.000 0.005 0.000 1.300 72 A HN 0.673 nan 8.150 nan 0.000 0.406 73 K N 1.564 121.988 120.400 0.039 0.000 2.240 73 K HA 0.637 4.957 4.320 -0.000 0.000 0.271 73 K C -1.464 175.180 176.600 0.072 0.000 1.018 73 K CA -0.308 56.017 56.287 0.063 0.000 0.874 73 K CB 0.460 32.992 32.500 0.053 0.000 1.098 73 K HN 0.625 nan 8.250 nan 0.000 0.458 74 L N 3.732 125.024 121.223 0.116 0.000 2.296 74 L HA 0.349 4.689 4.340 -0.000 0.000 0.286 74 L C -0.259 176.723 176.870 0.187 0.000 1.023 74 L CA -0.796 54.119 54.840 0.124 0.000 0.812 74 L CB 1.899 44.018 42.059 0.100 0.000 1.223 74 L HN 0.620 nan 8.230 nan 0.000 0.421 75 T N 4.706 119.338 114.554 0.130 0.000 2.756 75 T HA 0.602 4.951 4.350 -0.000 0.000 0.290 75 T C -0.103 174.670 174.700 0.121 0.000 0.985 75 T CA -0.188 61.988 62.100 0.126 0.000 0.955 75 T CB 0.724 69.635 68.868 0.072 0.000 0.930 75 T HN 0.281 nan 8.240 nan 0.000 0.451 76 I N 3.023 123.702 120.570 0.181 0.000 2.433 76 I HA 0.354 4.524 4.170 -0.000 0.000 0.292 76 I C 0.756 176.950 176.117 0.129 0.000 1.001 76 I CA -0.920 60.476 61.300 0.160 0.000 1.119 76 I CB 1.968 40.136 38.000 0.280 0.000 1.289 76 I HN 0.594 nan 8.210 nan 0.000 0.438 77 S N 4.954 120.688 115.700 0.057 0.000 2.603 77 S HA 0.322 4.792 4.470 -0.000 0.000 0.268 77 S C -1.983 172.699 174.600 0.135 0.000 1.317 77 S CA -1.046 57.197 58.200 0.071 0.000 1.012 77 S CB 1.065 64.268 63.200 0.005 0.000 0.926 77 S HN 0.383 nan 8.310 nan 0.000 0.539 78 P HA -0.206 nan 4.420 nan 0.000 0.216 78 P C 1.136 178.512 177.300 0.127 0.000 1.157 78 P CA 1.684 64.865 63.100 0.135 0.000 0.880 78 P CB -0.159 31.635 31.700 0.157 0.000 0.791 79 D N -2.252 118.249 120.400 0.168 0.000 2.351 79 D HA -0.189 4.451 4.640 -0.000 0.000 0.216 79 D C 0.911 177.333 176.300 0.205 0.000 0.968 79 D CA 1.169 55.274 54.000 0.174 0.000 0.899 79 D CB -0.813 40.109 40.800 0.204 0.000 0.907 79 D HN 0.253 nan 8.370 nan 0.000 0.514 80 Y N 0.131 120.425 120.300 -0.010 0.000 2.507 80 Y HA 0.525 5.074 4.550 -0.000 0.000 0.254 80 Y C 1.532 177.373 175.900 -0.097 0.000 1.171 80 Y CA -0.398 57.683 58.100 -0.032 0.000 1.238 80 Y CB 0.741 39.206 38.460 0.008 0.000 1.148 80 Y HN 0.162 nan 8.280 nan 0.000 0.525 81 A N -1.458 121.358 122.820 -0.007 0.000 2.522 81 A HA 0.320 4.640 4.320 -0.000 0.000 0.204 81 A C -0.048 177.253 177.584 -0.472 0.000 1.826 81 A CA -0.049 51.829 52.037 -0.265 0.000 1.652 81 A CB -0.188 18.788 19.000 -0.040 0.000 1.452 81 A HN 0.126 nan 8.150 nan 0.000 0.477 82 Y N 1.084 121.396 120.300 0.019 0.000 2.607 82 Y HA 0.440 4.989 4.550 -0.000 0.000 0.266 82 Y C 1.599 177.471 175.900 -0.048 0.000 1.178 82 Y CA 0.079 58.165 58.100 -0.023 0.000 1.226 82 Y CB 0.004 38.444 38.460 -0.034 0.000 1.144 82 Y HN 0.935 nan 8.280 nan 0.000 0.528 83 G N 1.363 110.190 108.800 0.046 0.000 2.591 83 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.278 83 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.278 83 G C 1.287 176.085 174.900 -0.171 0.000 1.293 83 G CA 0.237 45.321 45.100 -0.026 0.000 0.930 83 G HN 0.525 nan 8.290 nan 0.000 0.562 84 A N -1.640 120.999 122.820 -0.302 0.000 1.902 84 A HA 0.083 4.402 4.320 -0.000 0.000 0.217 84 A C 2.778 180.156 177.584 -0.343 0.000 1.181 84 A CA 3.699 55.351 52.037 -0.643 0.000 0.623 84 A CB -1.177 17.597 19.000 -0.376 0.000 0.818 84 A HN 2.285 nan 8.150 nan 0.000 0.443 85 T N -3.397 111.056 114.554 -0.168 0.000 2.951 85 T HA 0.352 4.702 4.350 -0.000 0.000 0.268 85 T C 1.553 176.199 174.700 -0.091 0.000 1.073 85 T CA 1.291 63.325 62.100 -0.109 0.000 1.134 85 T CB -0.883 67.936 68.868 -0.081 0.000 0.884 85 T HN 1.839 nan 8.240 nan 0.000 0.479 86 G N 1.529 110.297 108.800 -0.054 0.000 2.574 86 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.282 86 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.282 86 G C -0.126 174.740 174.900 -0.058 0.000 1.257 86 G CA 0.424 45.510 45.100 -0.022 0.000 0.956 86 G HN 1.090 nan 8.290 nan 0.000 0.560 87 H N 0.900 119.836 119.070 -0.224 0.000 2.808 87 H HA 0.532 5.088 4.556 -0.000 0.000 0.268 87 H C -2.586 172.627 175.328 -0.192 0.000 1.306 87 H CA -1.423 54.477 56.048 -0.245 0.000 1.565 87 H CB 1.172 30.688 29.762 -0.411 0.000 1.632 87 H HN 0.403 nan 8.280 nan 0.000 0.525 88 P HA -0.049 nan 4.420 nan 0.000 0.259 88 P C 0.939 178.252 177.300 0.021 0.000 1.155 88 P CA 2.375 65.443 63.100 -0.053 0.000 0.759 88 P CB 0.561 32.207 31.700 -0.091 0.000 0.753 89 G N 2.325 111.125 108.800 -0.001 0.000 2.254 89 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.225 89 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.225 89 G C 0.655 175.540 174.900 -0.026 0.000 1.003 89 G CA 0.292 45.393 45.100 0.003 0.000 0.622 89 G HN 0.501 nan 8.290 nan 0.000 0.507 90 I N -0.579 119.955 120.570 -0.059 0.000 3.878 90 I HA 0.406 4.575 4.170 -0.000 0.000 0.273 90 I C 0.351 176.306 176.117 -0.270 0.000 1.165 90 I CA 0.133 61.329 61.300 -0.173 0.000 1.360 90 I CB 0.606 38.419 38.000 -0.311 0.000 1.539 90 I HN 0.015 nan 8.210 nan 0.000 0.447 91 I N 2.456 122.855 120.570 -0.285 0.000 2.382 91 I HA 0.345 4.514 4.170 -0.000 0.000 0.286 91 I C -2.483 173.541 176.117 -0.155 0.000 1.002 91 I CA -1.857 59.251 61.300 -0.320 0.000 1.135 91 I CB 1.570 39.273 38.000 -0.495 0.000 1.288 91 I HN -0.194 nan 8.210 nan 0.000 0.448 92 P HA 0.131 nan 4.420 nan 0.000 0.270 92 P C -2.541 174.742 177.300 -0.028 0.000 1.227 92 P CA -0.879 62.194 63.100 -0.045 0.000 0.788 92 P CB -0.164 31.525 31.700 -0.018 0.000 0.926 93 P HA 0.093 nan 4.420 nan 0.000 0.275 93 P C -0.441 176.884 177.300 0.042 0.000 1.228 93 P CA 0.375 63.444 63.100 -0.053 0.000 0.786 93 P CB 0.028 31.717 31.700 -0.017 0.000 0.927 94 H N -1.283 117.808 119.070 0.035 0.000 2.741 94 H HA -0.189 4.367 4.556 -0.000 0.000 0.305 94 H C 0.036 175.391 175.328 0.044 0.000 1.169 94 H CA 0.725 56.797 56.048 0.040 0.000 1.144 94 H CB -1.665 28.114 29.762 0.029 0.000 1.397 94 H HN 0.504 nan 8.280 nan 0.000 0.409 95 A N 0.979 123.871 122.820 0.119 0.000 2.331 95 A HA 0.459 4.779 4.320 -0.000 0.000 0.283 95 A C 0.703 178.359 177.584 0.120 0.000 1.142 95 A CA -0.171 51.925 52.037 0.099 0.000 0.812 95 A CB 0.697 19.728 19.000 0.050 0.000 1.074 95 A HN 0.233 nan 8.150 nan 0.000 0.497 96 T N 3.665 118.284 114.554 0.108 0.000 2.743 96 T HA 0.479 4.829 4.350 -0.000 0.000 0.293 96 T C -0.043 174.737 174.700 0.134 0.000 0.945 96 T CA 0.162 62.332 62.100 0.117 0.000 1.030 96 T CB -0.126 68.794 68.868 0.087 0.000 0.912 96 T HN 0.432 nan 8.240 nan 0.000 0.483 97 L N 3.369 124.707 121.223 0.192 0.000 2.334 97 L HA 0.729 5.069 4.340 -0.000 0.000 0.275 97 L C -0.417 176.567 176.870 0.189 0.000 1.036 97 L CA -1.161 53.808 54.840 0.215 0.000 0.807 97 L CB 1.620 43.910 42.059 0.385 0.000 1.231 97 L HN 0.267 nan 8.230 nan 0.000 0.438 98 V N 2.250 122.190 119.914 0.043 0.000 2.487 98 V HA 0.462 4.581 4.120 -0.000 0.000 0.298 98 V C -0.825 175.213 176.094 -0.093 0.000 1.028 98 V CA -0.386 61.950 62.300 0.061 0.000 0.860 98 V CB 1.707 33.550 31.823 0.034 0.000 0.991 98 V HN 0.384 nan 8.190 nan 0.000 0.427 99 F N 2.403 122.438 119.950 0.142 0.000 2.520 99 F HA 0.477 5.004 4.527 -0.001 0.000 0.322 99 F C 0.097 175.945 175.800 0.080 0.000 1.103 99 F CA -0.667 57.422 58.000 0.149 0.000 0.926 99 F CB 1.840 40.986 39.000 0.244 0.000 1.154 99 F HN 0.415 nan 8.300 nan 0.000 0.453 100 D N 3.633 124.180 120.400 0.245 0.000 2.412 100 D HA 0.415 5.055 4.640 -0.000 0.000 0.224 100 D C -1.265 175.146 176.300 0.185 0.000 1.093 100 D CA -0.027 54.061 54.000 0.147 0.000 0.850 100 D CB 1.202 42.051 40.800 0.082 0.000 1.046 100 D HN 0.213 nan 8.370 nan 0.000 0.507 101 V N 3.852 123.831 119.914 0.109 0.000 2.604 101 V HA 0.405 4.525 4.120 -0.000 0.000 0.305 101 V C 0.016 176.132 176.094 0.037 0.000 1.043 101 V CA -0.903 61.432 62.300 0.059 0.000 0.888 101 V CB 1.904 33.626 31.823 -0.169 0.000 0.995 101 V HN 0.495 nan 8.190 nan 0.000 0.429 102 E N 3.208 123.456 120.200 0.079 0.000 2.191 102 E HA 0.462 4.812 4.350 -0.000 0.000 0.263 102 E C -1.554 175.071 176.600 0.042 0.000 0.881 102 E CA -0.900 55.536 56.400 0.059 0.000 0.757 102 E CB 1.896 31.653 29.700 0.094 0.000 1.147 102 E HN 0.590 nan 8.360 nan 0.000 0.414 103 L N 6.591 127.811 121.223 -0.007 0.000 2.295 103 L HA 0.222 4.562 4.340 -0.000 0.000 0.288 103 L C 0.102 176.950 176.870 -0.036 0.000 1.079 103 L CA 0.315 55.136 54.840 -0.031 0.000 0.830 103 L CB 0.431 42.452 42.059 -0.064 0.000 1.200 103 L HN 0.807 nan 8.230 nan 0.000 0.438 104 L N 4.609 125.813 121.223 -0.031 0.000 2.131 104 L HA 0.112 4.452 4.340 -0.000 0.000 0.206 104 L C 0.756 177.594 176.870 -0.054 0.000 1.087 104 L CA 0.650 55.469 54.840 -0.035 0.000 0.767 104 L CB -0.461 41.575 42.059 -0.039 0.000 0.917 104 L HN 0.702 nan 8.230 nan 0.000 0.441 105 K N -0.914 119.443 120.400 -0.072 0.000 2.735 105 K HA 0.524 4.844 4.320 -0.000 0.000 0.295 105 K C -1.615 174.925 176.600 -0.100 0.000 1.052 105 K CA -0.856 55.384 56.287 -0.078 0.000 0.853 105 K CB 1.372 33.833 32.500 -0.066 0.000 1.535 105 K HN -0.163 nan 8.250 nan 0.000 0.383 106 L N 0.784 121.949 121.223 -0.096 0.000 2.381 106 L HA 0.560 4.900 4.340 -0.000 0.000 0.268 106 L C -0.561 176.253 176.870 -0.093 0.000 0.997 106 L CA -0.723 54.051 54.840 -0.110 0.000 0.818 106 L CB 2.200 44.201 42.059 -0.097 0.000 1.310 106 L HN 0.739 nan 8.230 nan 0.000 0.416 107 E N 0.000 120.138 120.200 -0.103 0.000 2.725 107 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 107 E CA 0.000 56.351 56.400 -0.081 0.000 0.976 107 E CB 0.000 29.651 29.700 -0.082 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440