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 1mda_1_B DATA FIRST_RESID 3 DATA SEQUENCE ATIPSESPFA AAEVADGAIV VDIAKMKYET PELHVKVGDT VTWINREAMP DATA SEQUENCE HNVHFVAGVL GEAALKGPMM KKEQAYSLTF TEAGTYDYHC TPHPFMRGKV DATA SEQUENCE VVE 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.570 177.584 -0.023 0.000 1.274 3 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 3 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 4 T N -0.599 113.942 114.554 -0.023 0.000 2.952 4 T HA 0.675 5.025 4.350 -0.000 0.000 0.305 4 T C -0.080 174.608 174.700 -0.020 0.000 1.064 4 T CA 0.240 62.328 62.100 -0.020 0.000 1.008 4 T CB 0.866 69.732 68.868 -0.004 0.000 1.078 4 T HN 2.596 nan 8.240 nan 0.000 0.459 5 I N -0.088 120.461 120.570 -0.034 0.000 7.571 5 I HA -0.078 4.092 4.170 -0.000 0.000 0.126 5 I C -3.664 172.354 176.117 -0.165 0.000 1.842 5 I CA -0.460 60.821 61.300 -0.031 0.000 2.038 5 I CB -1.039 37.023 38.000 0.104 0.000 3.675 5 I HN 0.657 nan 8.210 nan 0.000 0.169 6 P HA 0.433 nan 4.420 nan 0.000 0.298 6 P C -0.924 176.192 177.300 -0.306 0.000 1.136 6 P CA -0.285 62.651 63.100 -0.273 0.000 1.205 6 P CB 1.570 33.147 31.700 -0.205 0.000 1.620 7 S N -0.086 115.495 115.700 -0.197 0.000 2.734 7 S HA -0.161 4.309 4.470 -0.000 0.000 0.330 7 S C 1.190 175.682 174.600 -0.180 0.000 1.230 7 S CA 0.798 58.908 58.200 -0.150 0.000 1.009 7 S CB -0.227 62.905 63.200 -0.112 0.000 0.685 7 S HN 0.428 nan 8.310 nan 0.000 0.468 8 E N 1.141 121.272 120.200 -0.115 0.000 2.034 8 E HA 0.168 4.518 4.350 -0.000 0.000 0.192 8 E C 0.961 177.487 176.600 -0.123 0.000 0.963 8 E CA 0.686 57.012 56.400 -0.123 0.000 0.831 8 E CB 0.071 29.729 29.700 -0.070 0.000 0.801 8 E HN 0.645 nan 8.360 nan 0.000 0.463 9 S N -0.566 115.137 115.700 0.004 0.000 3.683 9 S HA -0.130 4.340 4.470 -0.000 0.000 0.636 9 S C -2.594 172.145 174.600 0.231 0.000 2.235 9 S CA 0.210 58.438 58.200 0.045 0.000 2.445 9 S CB -1.622 61.541 63.200 -0.062 0.000 0.330 9 S HN 0.116 nan 8.310 nan 0.000 1.763 10 P HA 0.616 nan 4.420 nan 0.000 0.293 10 P C -0.790 176.896 177.300 0.643 0.000 1.304 10 P CA -0.162 63.268 63.100 0.551 0.000 0.767 10 P CB 0.100 31.946 31.700 0.243 0.000 1.247 11 F N -1.049 118.974 119.950 0.122 0.000 3.050 11 F HA 0.550 5.077 4.527 -0.000 0.000 0.382 11 F C -0.159 175.731 175.800 0.151 0.000 1.246 11 F CA -1.224 56.916 58.000 0.234 0.000 1.217 11 F CB -0.351 38.753 39.000 0.174 0.000 1.795 11 F HN 0.510 nan 8.300 nan 0.000 0.622 12 A N 1.138 124.145 122.820 0.311 0.000 2.432 12 A HA 0.446 4.766 4.320 -0.000 0.000 0.685 12 A C -0.093 177.572 177.584 0.135 0.000 0.141 12 A CA 0.063 52.217 52.037 0.195 0.000 0.039 12 A CB -1.335 17.765 19.000 0.166 0.000 3.967 12 A HN 2.474 nan 8.150 nan 0.000 0.547 13 A N 0.894 123.780 122.820 0.109 0.000 2.323 13 A HA 1.031 5.351 4.320 -0.000 0.000 0.293 13 A C 0.059 177.688 177.584 0.075 0.000 0.991 13 A CA 0.686 52.767 52.037 0.075 0.000 0.559 13 A CB -0.975 18.065 19.000 0.068 0.000 1.486 13 A HN 2.755 nan 8.150 nan 0.000 0.577 14 A N -0.309 122.545 122.820 0.057 0.000 2.504 14 A HA 0.577 4.897 4.320 -0.000 0.000 0.263 14 A C -0.491 177.120 177.584 0.044 0.000 0.885 14 A CA 0.569 52.641 52.037 0.059 0.000 1.086 14 A CB -0.114 18.920 19.000 0.056 0.000 1.203 14 A HN 0.805 nan 8.150 nan 0.000 0.496 15 E N -0.076 120.146 120.200 0.037 0.000 2.151 15 E HA 0.543 4.893 4.350 -0.000 0.000 0.275 15 E C 0.717 177.329 176.600 0.021 0.000 0.936 15 E CA -0.681 55.734 56.400 0.026 0.000 0.777 15 E CB 1.967 31.679 29.700 0.019 0.000 1.108 15 E HN -0.037 nan 8.360 nan 0.000 0.401 16 V N 1.792 121.715 119.914 0.015 0.000 2.204 16 V HA 0.013 4.133 4.120 -0.000 0.000 0.151 16 V C 0.887 176.983 176.094 0.004 0.000 0.788 16 V CA 2.076 64.380 62.300 0.006 0.000 1.149 16 V CB -0.263 31.560 31.823 0.001 0.000 0.711 16 V HN 1.005 nan 8.190 nan 0.000 0.468 17 A N -1.612 121.208 122.820 -0.000 0.000 4.628 17 A HA 0.267 4.587 4.320 -0.000 0.000 0.224 17 A C 0.466 178.048 177.584 -0.004 0.000 0.942 17 A CA 0.362 52.398 52.037 -0.001 0.000 0.596 17 A CB -0.975 18.023 19.000 -0.003 0.000 1.882 17 A HN 0.553 nan 8.150 nan 0.000 0.941 18 D N 1.182 121.579 120.400 -0.006 0.000 2.049 18 D HA 0.275 4.915 4.640 -0.000 0.000 0.240 18 D C 1.422 177.715 176.300 -0.011 0.000 0.979 18 D CA 0.924 54.920 54.000 -0.007 0.000 0.915 18 D CB -1.583 39.213 40.800 -0.007 0.000 1.050 18 D HN 1.277 nan 8.370 nan 0.000 0.444 19 G N 0.455 109.247 108.800 -0.013 0.000 2.257 19 G HA2 0.294 4.254 3.960 -0.000 0.000 0.235 19 G HA3 0.294 4.254 3.960 -0.000 0.000 0.235 19 G C 0.671 175.557 174.900 -0.025 0.000 1.225 19 G CA 0.427 45.516 45.100 -0.019 0.000 0.878 19 G HN 0.542 nan 8.290 nan 0.000 0.505 20 A N 2.720 125.522 122.820 -0.030 0.000 2.847 20 A HA 0.592 4.912 4.320 -0.000 0.000 0.194 20 A C 0.963 178.514 177.584 -0.055 0.000 1.893 20 A CA 0.572 52.585 52.037 -0.040 0.000 0.983 20 A CB -0.084 18.890 19.000 -0.044 0.000 1.762 20 A HN 1.444 nan 8.150 nan 0.000 0.802 21 I N -1.764 118.760 120.570 -0.077 0.000 6.154 21 I HA -0.076 4.094 4.170 -0.000 0.000 0.126 21 I C -0.634 175.385 176.117 -0.163 0.000 1.822 21 I CA 0.552 61.783 61.300 -0.114 0.000 2.037 21 I CB -2.082 35.861 38.000 -0.096 0.000 3.445 21 I HN 1.241 nan 8.210 nan 0.000 0.169 22 V N 6.793 126.593 119.914 -0.190 0.000 3.278 22 V HA 0.903 5.023 4.120 -0.000 0.000 0.288 22 V C -1.666 174.284 176.094 -0.240 0.000 1.514 22 V CA 0.014 62.173 62.300 -0.235 0.000 1.051 22 V CB 2.712 34.460 31.823 -0.124 0.000 1.163 22 V HN 0.993 nan 8.190 nan 0.000 0.458 23 V N 1.093 120.831 119.914 -0.293 0.000 2.932 23 V HA 0.966 5.086 4.120 -0.000 0.000 0.307 23 V C -1.696 174.383 176.094 -0.026 0.000 1.147 23 V CA -0.261 61.943 62.300 -0.160 0.000 0.951 23 V CB 1.985 33.683 31.823 -0.208 0.000 1.031 23 V HN 1.180 nan 8.190 nan 0.000 0.426 24 D N 2.897 123.330 120.400 0.055 0.000 2.753 24 D HA 0.424 5.064 4.640 -0.000 0.000 0.224 24 D C 0.389 176.711 176.300 0.037 0.000 1.213 24 D CA -0.645 53.396 54.000 0.069 0.000 0.833 24 D CB 2.251 43.072 40.800 0.035 0.000 1.607 24 D HN 0.502 nan 8.370 nan 0.000 0.463 25 I N 0.890 121.441 120.570 -0.032 0.000 2.320 25 I HA -0.111 4.059 4.170 -0.000 0.000 0.157 25 I C 0.777 176.848 176.117 -0.077 0.000 1.444 25 I CA 2.086 63.296 61.300 -0.150 0.000 0.590 25 I CB -1.079 36.858 38.000 -0.105 0.000 1.900 25 I HN 1.144 nan 8.210 nan 0.000 1.157 26 A N 0.377 123.156 122.820 -0.069 0.000 2.435 26 A HA -0.068 4.252 4.320 -0.000 0.000 0.686 26 A C 0.354 177.929 177.584 -0.015 0.000 0.138 26 A CA 0.381 52.406 52.037 -0.019 0.000 0.024 26 A CB -1.279 17.722 19.000 0.000 0.000 3.974 26 A HN 0.819 nan 8.150 nan 0.000 0.548 27 K N 1.368 121.772 120.400 0.007 0.000 6.011 27 K HA -0.145 4.175 4.320 -0.000 0.000 0.669 27 K C 0.671 177.287 176.600 0.025 0.000 2.113 27 K CA 1.101 57.402 56.287 0.024 0.000 1.547 27 K CB -0.319 32.199 32.500 0.030 0.000 1.839 27 K HN 1.246 nan 8.250 nan 0.000 0.287 28 M N 3.550 123.179 119.600 0.048 0.000 3.414 28 M HA -0.166 4.314 4.480 -0.000 0.000 0.311 28 M C 0.338 176.682 176.300 0.072 0.000 1.839 28 M CA 1.527 56.861 55.300 0.056 0.000 1.637 28 M CB -1.999 30.685 32.600 0.141 0.000 1.698 28 M HN 0.531 nan 8.290 nan 0.000 0.489 29 K N 1.384 121.766 120.400 -0.028 0.000 2.609 29 K HA 0.186 4.506 4.320 -0.000 0.000 0.261 29 K C -1.849 174.756 176.600 0.010 0.000 0.945 29 K CA -0.716 55.593 56.287 0.037 0.000 0.898 29 K CB 0.482 33.043 32.500 0.103 0.000 1.349 29 K HN 0.110 nan 8.250 nan 0.000 0.420 30 Y N 2.228 122.591 120.300 0.106 0.000 2.544 30 Y HA 0.018 4.568 4.550 -0.000 0.000 0.330 30 Y C 1.384 177.359 175.900 0.124 0.000 1.136 30 Y CA 0.355 58.557 58.100 0.171 0.000 1.417 30 Y CB 0.616 39.291 38.460 0.359 0.000 1.229 30 Y HN 0.614 nan 8.280 nan 0.000 0.532 31 E N 1.423 121.752 120.200 0.214 0.000 2.428 31 E HA -0.068 4.282 4.350 -0.000 0.000 0.257 31 E C 0.175 176.856 176.600 0.136 0.000 1.197 31 E CA 0.479 56.957 56.400 0.130 0.000 0.974 31 E CB 0.465 30.208 29.700 0.071 0.000 0.976 31 E HN 0.834 nan 8.360 nan 0.000 0.463 32 T N 2.559 117.160 114.554 0.078 0.000 3.580 32 T HA -0.136 4.214 4.350 -0.000 0.000 0.376 32 T C -1.832 172.916 174.700 0.081 0.000 0.765 32 T CA 0.512 62.642 62.100 0.050 0.000 1.870 32 T CB -1.385 67.486 68.868 0.005 0.000 1.788 32 T HN 0.538 nan 8.240 nan 0.000 0.692 33 P HA -0.202 nan 4.420 nan 0.000 0.214 33 P C 0.552 177.925 177.300 0.122 0.000 1.164 33 P CA 1.517 64.714 63.100 0.162 0.000 0.942 33 P CB 0.061 31.831 31.700 0.118 0.000 0.791 34 E N 1.044 121.291 120.200 0.079 0.000 2.104 34 E HA 0.261 4.611 4.350 -0.000 0.000 0.278 34 E C -0.378 176.289 176.600 0.111 0.000 1.127 34 E CA -0.588 55.873 56.400 0.102 0.000 0.897 34 E CB -0.327 29.430 29.700 0.095 0.000 1.043 34 E HN 0.039 nan 8.360 nan 0.000 0.410 35 L N 3.155 124.482 121.223 0.174 0.000 2.445 35 L HA 0.545 4.885 4.340 -0.000 0.000 0.262 35 L C -1.562 175.485 176.870 0.296 0.000 0.974 35 L CA -0.904 54.006 54.840 0.116 0.000 0.822 35 L CB 1.074 43.141 42.059 0.013 0.000 1.339 35 L HN 0.490 nan 8.230 nan 0.000 0.409 36 H N 2.453 121.506 119.070 -0.027 0.000 2.483 36 H HA 0.919 5.475 4.556 -0.000 0.000 0.338 36 H C -0.221 175.058 175.328 -0.083 0.000 1.152 36 H CA -0.900 55.122 56.048 -0.044 0.000 1.264 36 H CB 2.033 31.780 29.762 -0.025 0.000 1.510 36 H HN 0.636 nan 8.280 nan 0.000 0.530 37 V N 0.221 120.145 119.914 0.016 0.000 3.204 37 V HA 0.298 4.418 4.120 -0.000 0.000 0.298 37 V C -0.400 175.648 176.094 -0.077 0.000 1.328 37 V CA -1.459 60.802 62.300 -0.065 0.000 1.035 37 V CB 2.195 33.921 31.823 -0.162 0.000 1.095 37 V HN 0.786 nan 8.190 nan 0.000 0.442 38 K N 0.882 121.248 120.400 -0.057 0.000 2.107 38 K HA 0.715 5.035 4.320 -0.000 0.000 0.251 38 K C -0.030 176.543 176.600 -0.045 0.000 1.012 38 K CA -0.664 55.600 56.287 -0.038 0.000 0.920 38 K CB 1.552 34.043 32.500 -0.015 0.000 1.033 38 K HN 0.924 nan 8.250 nan 0.000 0.478 39 V N -0.748 119.158 119.914 -0.013 0.000 2.585 39 V HA 0.383 4.503 4.120 -0.000 0.000 0.296 39 V C 0.989 177.103 176.094 0.034 0.000 1.035 39 V CA 0.681 62.992 62.300 0.018 0.000 1.084 39 V CB -0.284 31.565 31.823 0.043 0.000 0.953 39 V HN 1.138 nan 8.190 nan 0.000 0.483 40 G N 2.696 111.539 108.800 0.072 0.000 2.194 40 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.236 40 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.236 40 G C -0.053 174.876 174.900 0.048 0.000 0.987 40 G CA 0.180 45.315 45.100 0.059 0.000 0.635 40 G HN 0.888 nan 8.290 nan 0.000 0.520 41 D N 1.514 121.934 120.400 0.033 0.000 2.345 41 D HA 0.462 5.102 4.640 -0.000 0.000 0.247 41 D C 0.732 177.068 176.300 0.060 0.000 1.108 41 D CA 0.565 54.572 54.000 0.012 0.000 0.894 41 D CB 1.132 41.908 40.800 -0.039 0.000 1.203 41 D HN 0.119 nan 8.370 nan 0.000 0.430 42 T N 0.608 115.182 114.554 0.033 0.000 2.849 42 T HA 0.427 4.777 4.350 -0.000 0.000 0.284 42 T C 0.014 174.717 174.700 0.006 0.000 1.004 42 T CA -0.585 61.542 62.100 0.046 0.000 1.021 42 T CB 1.082 69.953 68.868 0.005 0.000 1.013 42 T HN 0.190 nan 8.240 nan 0.000 0.527 43 V N 0.288 120.206 119.914 0.007 0.000 2.462 43 V HA 0.591 4.711 4.120 -0.000 0.000 0.288 43 V C -0.025 175.964 176.094 -0.175 0.000 1.020 43 V CA -1.017 61.173 62.300 -0.183 0.000 0.857 43 V CB 0.978 32.598 31.823 -0.339 0.000 1.013 43 V HN 0.936 nan 8.190 nan 0.000 0.431 44 T N 4.794 119.229 114.554 -0.198 0.000 2.749 44 T HA 0.432 4.782 4.350 -0.000 0.000 0.287 44 T C -0.495 174.141 174.700 -0.107 0.000 0.970 44 T CA -0.228 61.838 62.100 -0.056 0.000 0.980 44 T CB 0.599 69.460 68.868 -0.012 0.000 0.924 44 T HN 0.690 nan 8.240 nan 0.000 0.456 45 W N 5.464 126.805 121.300 0.069 0.000 2.365 45 W HA 0.529 5.189 4.660 0.000 0.000 0.316 45 W C 0.040 176.609 176.519 0.083 0.000 1.164 45 W CA -1.159 56.240 57.345 0.090 0.000 1.204 45 W CB 1.138 30.675 29.460 0.128 0.000 1.213 45 W HN 0.652 nan 8.180 nan 0.000 0.539 46 I N 3.946 124.656 120.570 0.233 0.000 2.447 46 I HA 0.246 4.416 4.170 -0.000 0.000 0.287 46 I C -0.274 175.918 176.117 0.124 0.000 1.023 46 I CA -0.580 60.814 61.300 0.157 0.000 1.083 46 I CB 1.396 39.450 38.000 0.089 0.000 1.245 46 I HN 0.317 nan 8.210 nan 0.000 0.434 47 N N 5.736 124.507 118.700 0.119 0.000 2.452 47 N HA 0.029 4.769 4.740 -0.000 0.000 0.266 47 N C 0.443 175.993 175.510 0.065 0.000 1.209 47 N CA 0.045 53.149 53.050 0.090 0.000 0.929 47 N CB 0.819 39.379 38.487 0.120 0.000 1.063 47 N HN 0.672 nan 8.380 nan 0.000 0.472 48 R N 2.578 123.101 120.500 0.039 0.000 2.404 48 R HA 0.208 4.548 4.340 -0.000 0.000 0.237 48 R C -0.111 176.211 176.300 0.037 0.000 0.907 48 R CA 0.201 56.320 56.100 0.032 0.000 1.063 48 R CB 0.334 30.646 30.300 0.020 0.000 1.134 48 R HN 0.608 nan 8.270 nan 0.000 0.529 49 E N -0.687 119.547 120.200 0.056 0.000 2.280 49 E HA 0.394 4.744 4.350 -0.000 0.000 0.264 49 E C -0.731 175.920 176.600 0.086 0.000 1.064 49 E CA -0.262 56.188 56.400 0.084 0.000 0.900 49 E CB 1.548 31.334 29.700 0.144 0.000 1.123 49 E HN 0.218 nan 8.360 nan 0.000 0.418 50 A N 2.919 125.780 122.820 0.068 0.000 3.105 50 A HA 0.302 4.622 4.320 -0.000 0.000 0.272 50 A C -0.047 177.562 177.584 0.041 0.000 1.466 50 A CA 0.093 52.158 52.037 0.047 0.000 1.101 50 A CB -0.855 18.164 19.000 0.032 0.000 1.065 50 A HN 0.517 nan 8.150 nan 0.000 0.643 51 M N -1.085 118.548 119.600 0.056 0.000 2.390 51 M HA 0.381 4.861 4.480 -0.000 0.000 0.235 51 M C -3.495 172.770 176.300 -0.058 0.000 0.977 51 M CA -0.954 54.338 55.300 -0.014 0.000 0.868 51 M CB 1.383 33.953 32.600 -0.049 0.000 2.263 51 M HN -0.063 nan 8.290 nan 0.000 0.456 52 P HA 0.453 nan 4.420 nan 0.000 0.272 52 P C -1.203 175.910 177.300 -0.313 0.000 1.240 52 P CA 0.245 63.310 63.100 -0.057 0.000 0.791 52 P CB 0.450 32.136 31.700 -0.024 0.000 0.978 53 H N -0.625 118.442 119.070 -0.005 0.000 2.933 53 H HA 0.380 4.936 4.556 0.000 0.000 0.310 53 H C -0.410 174.861 175.328 -0.096 0.000 1.351 53 H CA -0.567 55.454 56.048 -0.045 0.000 1.137 53 H CB 2.126 31.852 29.762 -0.059 0.000 1.853 53 H HN 0.550 nan 8.280 nan 0.000 0.539 54 N N -0.391 118.322 118.700 0.023 0.000 2.972 54 N HA 0.368 5.108 4.740 -0.000 0.000 0.262 54 N C -1.553 173.872 175.510 -0.143 0.000 1.478 54 N CA -0.580 52.401 53.050 -0.116 0.000 0.841 54 N CB 2.981 41.367 38.487 -0.170 0.000 1.512 54 N HN 0.342 nan 8.380 nan 0.000 0.548 55 V N 0.199 119.940 119.914 -0.289 0.000 2.509 55 V HA 0.426 4.546 4.120 -0.000 0.000 0.289 55 V C -1.625 174.276 176.094 -0.320 0.000 1.026 55 V CA -0.398 61.670 62.300 -0.385 0.000 0.872 55 V CB 0.822 32.129 31.823 -0.861 0.000 1.017 55 V HN 0.910 nan 8.190 nan 0.000 0.436 56 H N 6.468 125.282 119.070 -0.428 0.000 2.906 56 H HA 0.456 5.012 4.556 0.000 0.000 0.324 56 H C -0.750 174.335 175.328 -0.406 0.000 0.973 56 H CA -0.602 55.227 56.048 -0.365 0.000 1.321 56 H CB 1.318 30.836 29.762 -0.406 0.000 1.535 56 H HN 0.569 nan 8.280 nan 0.000 0.518 57 F N 3.364 123.254 119.950 -0.101 0.000 1.995 57 F HA -0.048 4.479 4.527 -0.000 0.000 0.290 57 F C 1.110 176.777 175.800 -0.221 0.000 1.441 57 F CA 0.776 58.750 58.000 -0.043 0.000 1.155 57 F CB -0.345 38.726 39.000 0.118 0.000 1.108 57 F HN 0.324 nan 8.300 nan 0.000 0.540 58 V N -2.515 117.552 119.914 0.254 0.000 6.469 58 V HA 0.749 4.869 4.120 -0.000 0.000 0.292 58 V C -1.146 175.109 176.094 0.268 0.000 1.655 58 V CA -0.162 62.253 62.300 0.192 0.000 0.638 58 V CB 1.336 33.237 31.823 0.130 0.000 1.500 58 V HN 0.448 nan 8.190 nan 0.000 0.389 59 A N -0.649 122.281 122.820 0.184 0.000 3.426 59 A HA 0.667 4.987 4.320 -0.000 0.000 0.222 59 A C 0.100 177.734 177.584 0.084 0.000 1.090 59 A CA 0.593 52.713 52.037 0.139 0.000 1.026 59 A CB 0.235 19.318 19.000 0.139 0.000 1.342 59 A HN 1.318 nan 8.150 nan 0.000 0.695 60 G N -0.767 108.076 108.800 0.072 0.000 3.934 60 G HA2 0.469 4.429 3.960 -0.000 0.000 0.212 60 G HA3 0.469 4.429 3.960 -0.000 0.000 0.212 60 G C -0.071 174.844 174.900 0.025 0.000 1.126 60 G CA 0.713 45.837 45.100 0.040 0.000 0.877 60 G HN 1.718 nan 8.290 nan 0.000 0.556 61 V N -1.455 118.486 119.914 0.046 0.000 2.462 61 V HA 0.819 4.939 4.120 -0.000 0.000 0.288 61 V C 0.175 176.280 176.094 0.018 0.000 1.020 61 V CA -0.533 61.781 62.300 0.023 0.000 0.857 61 V CB 0.921 32.780 31.823 0.061 0.000 1.013 61 V HN 0.379 nan 8.190 nan 0.000 0.431 62 L N 4.160 125.384 121.223 0.003 0.000 1.580 62 L HA 0.263 4.603 4.340 -0.000 0.000 0.495 62 L C 0.905 177.761 176.870 -0.023 0.000 0.771 62 L CA 0.995 55.819 54.840 -0.027 0.000 2.313 62 L CB -1.168 40.761 42.059 -0.218 0.000 1.173 62 L HN 1.734 nan 8.230 nan 0.000 0.517 63 G N -0.668 108.129 108.800 -0.004 0.000 2.301 63 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.194 63 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.194 63 G C -0.610 174.291 174.900 0.002 0.000 1.266 63 G CA -0.058 45.039 45.100 -0.004 0.000 1.210 63 G HN 0.058 nan 8.290 nan 0.000 0.524 64 E N -0.046 120.155 120.200 0.000 0.000 3.188 64 E HA 0.600 4.950 4.350 -0.000 0.000 0.262 64 E C 1.294 177.899 176.600 0.008 0.000 1.341 64 E CA 0.117 56.521 56.400 0.006 0.000 1.140 64 E CB 0.941 30.644 29.700 0.004 0.000 1.306 64 E HN 1.998 nan 8.360 nan 0.000 0.694 65 A N 0.245 123.071 122.820 0.010 0.000 5.483 65 A HA -0.055 4.265 4.320 -0.000 0.000 0.309 65 A C 0.030 177.632 177.584 0.030 0.000 1.898 65 A CA 1.196 53.238 52.037 0.008 0.000 0.716 65 A CB -1.672 17.325 19.000 -0.006 0.000 1.309 65 A HN 1.560 nan 8.150 nan 0.000 0.380 66 A N -3.598 119.239 122.820 0.028 0.000 0.997 66 A HA 0.588 4.908 4.320 -0.000 0.000 0.195 66 A C -0.570 177.049 177.584 0.058 0.000 0.983 66 A CA 0.383 52.468 52.037 0.081 0.000 0.682 66 A CB -1.030 18.051 19.000 0.135 0.000 0.541 66 A HN 2.477 nan 8.150 nan 0.000 0.351 67 L N 3.144 124.392 121.223 0.041 0.000 2.628 67 L HA 0.382 4.722 4.340 -0.000 0.000 0.274 67 L C 0.706 177.583 176.870 0.012 0.000 1.209 67 L CA 0.896 55.740 54.840 0.006 0.000 0.930 67 L CB 0.081 42.148 42.059 0.013 0.000 1.183 67 L HN 0.607 nan 8.230 nan 0.000 0.492 68 K N 4.056 124.369 120.400 -0.145 0.000 2.143 68 K HA 0.735 5.055 4.320 -0.000 0.000 0.272 68 K C 0.106 176.522 176.600 -0.306 0.000 1.001 68 K CA -0.431 55.704 56.287 -0.253 0.000 0.915 68 K CB 1.152 33.376 32.500 -0.459 0.000 1.047 68 K HN 0.631 nan 8.250 nan 0.000 0.458 69 G N 2.455 111.043 108.800 -0.354 0.000 2.400 69 G HA2 0.363 4.323 3.960 -0.000 0.000 0.301 69 G HA3 0.363 4.323 3.960 -0.000 0.000 0.301 69 G C -2.079 172.524 174.900 -0.494 0.000 1.154 69 G CA -1.658 43.047 45.100 -0.659 0.000 0.852 69 G HN 0.494 nan 8.290 nan 0.000 0.511 70 P HA 0.204 nan 4.420 nan 0.000 0.208 70 P C 0.036 177.226 177.300 -0.183 0.000 1.100 70 P CA 0.449 63.374 63.100 -0.292 0.000 0.673 70 P CB 0.504 32.083 31.700 -0.201 0.000 0.690 71 M N -1.714 117.824 119.600 -0.103 0.000 2.660 71 M HA 0.386 4.866 4.480 -0.000 0.000 0.281 71 M C -1.513 174.798 176.300 0.019 0.000 1.131 71 M CA -0.231 55.045 55.300 -0.041 0.000 0.858 71 M CB 1.614 34.191 32.600 -0.038 0.000 1.732 71 M HN 0.298 nan 8.290 nan 0.000 0.516 72 M N 0.580 120.206 119.600 0.044 0.000 2.529 72 M HA 0.464 4.944 4.480 -0.000 0.000 0.291 72 M C -0.992 175.363 176.300 0.092 0.000 1.093 72 M CA -1.014 54.329 55.300 0.072 0.000 0.890 72 M CB 1.478 34.136 32.600 0.096 0.000 1.794 72 M HN 0.515 nan 8.290 nan 0.000 0.524 73 K N 0.239 120.683 120.400 0.073 0.000 2.836 73 K HA 0.558 4.878 4.320 -0.000 0.000 0.300 73 K C -0.425 176.220 176.600 0.074 0.000 1.004 73 K CA -0.822 55.509 56.287 0.072 0.000 1.140 73 K CB 0.191 32.719 32.500 0.047 0.000 1.458 73 K HN 0.489 nan 8.250 nan 0.000 0.550 74 K N 2.321 122.757 120.400 0.059 0.000 2.289 74 K HA -0.220 4.100 4.320 -0.000 0.000 0.251 74 K C -0.427 176.205 176.600 0.054 0.000 1.307 74 K CA 1.189 57.506 56.287 0.051 0.000 1.290 74 K CB -0.709 31.814 32.500 0.039 0.000 0.757 74 K HN 0.760 nan 8.250 nan 0.000 0.513 75 E N 0.646 120.882 120.200 0.059 0.000 3.925 75 E HA -0.321 4.029 4.350 -0.000 0.000 0.197 75 E C -0.089 176.559 176.600 0.081 0.000 1.179 75 E CA 1.142 57.580 56.400 0.062 0.000 2.268 75 E CB -1.192 28.538 29.700 0.050 0.000 1.806 75 E HN 0.812 nan 8.360 nan 0.000 0.369 76 Q N 1.534 121.383 119.800 0.082 0.000 2.956 76 Q HA 0.020 4.360 4.340 -0.000 0.000 0.284 76 Q C -0.147 175.934 176.000 0.136 0.000 1.696 76 Q CA 1.478 57.343 55.803 0.103 0.000 0.423 76 Q CB -0.206 28.592 28.738 0.099 0.000 1.213 76 Q HN 0.723 nan 8.270 nan 0.000 0.544 77 A N 1.576 124.496 122.820 0.168 0.000 2.593 77 A HA 0.783 5.103 4.320 -0.000 0.000 0.290 77 A C -2.242 175.525 177.584 0.305 0.000 1.126 77 A CA -0.476 51.690 52.037 0.216 0.000 0.695 77 A CB 1.649 20.751 19.000 0.171 0.000 1.290 77 A HN 0.566 nan 8.150 nan 0.000 0.414 78 Y N 0.794 121.200 120.300 0.177 0.000 2.396 78 Y HA 0.575 5.125 4.550 -0.000 0.000 0.332 78 Y C -0.181 175.856 175.900 0.230 0.000 1.034 78 Y CA -0.409 57.781 58.100 0.151 0.000 1.057 78 Y CB 2.153 40.652 38.460 0.065 0.000 1.220 78 Y HN 1.008 nan 8.280 nan 0.000 0.440 79 S N 5.911 121.436 115.700 -0.291 0.000 2.503 79 S HA 0.823 5.293 4.470 -0.000 0.000 0.301 79 S C -1.760 172.642 174.600 -0.331 0.000 1.087 79 S CA -0.759 57.357 58.200 -0.139 0.000 1.042 79 S CB 2.218 65.374 63.200 -0.073 0.000 1.043 79 S HN 0.658 nan 8.310 nan 0.000 0.489 80 L N 1.979 123.182 121.223 -0.034 0.000 2.409 80 L HA 0.624 4.964 4.340 -0.000 0.000 0.272 80 L C -0.276 176.532 176.870 -0.104 0.000 0.980 80 L CA 0.166 54.915 54.840 -0.152 0.000 0.826 80 L CB 2.231 44.254 42.059 -0.059 0.000 1.268 80 L HN 0.930 nan 8.230 nan 0.000 0.407 81 T N 3.832 118.254 114.554 -0.220 0.000 2.943 81 T HA 0.690 5.040 4.350 -0.000 0.000 0.284 81 T C -1.173 173.377 174.700 -0.251 0.000 1.015 81 T CA 0.023 62.086 62.100 -0.062 0.000 1.042 81 T CB 0.617 69.484 68.868 -0.001 0.000 1.055 81 T HN 0.258 nan 8.240 nan 0.000 0.500 82 F N 0.285 120.182 119.950 -0.089 0.000 2.578 82 F HA 0.392 4.919 4.527 0.000 0.000 0.311 82 F C 1.282 177.041 175.800 -0.067 0.000 1.094 82 F CA -0.844 57.089 58.000 -0.113 0.000 0.923 82 F CB 2.126 41.022 39.000 -0.172 0.000 1.230 82 F HN 0.689 nan 8.300 nan 0.000 0.450 83 T N -1.665 112.971 114.554 0.137 0.000 3.031 83 T HA 0.250 4.600 4.350 -0.000 0.000 0.236 83 T C 0.501 175.270 174.700 0.115 0.000 1.005 83 T CA 0.183 62.340 62.100 0.095 0.000 1.230 83 T CB -0.348 68.547 68.868 0.045 0.000 0.913 83 T HN 0.480 nan 8.240 nan 0.000 0.419 84 E N 1.276 121.563 120.200 0.146 0.000 2.374 84 E HA 0.572 4.922 4.350 -0.000 0.000 0.260 84 E C -0.395 176.334 176.600 0.216 0.000 1.101 84 E CA -0.508 55.984 56.400 0.154 0.000 0.907 84 E CB 1.080 30.860 29.700 0.133 0.000 1.014 84 E HN 0.696 nan 8.360 nan 0.000 0.427 85 A N 1.097 124.008 122.820 0.152 0.000 2.286 85 A HA 0.775 5.095 4.320 -0.000 0.000 0.286 85 A C 0.287 177.957 177.584 0.145 0.000 1.097 85 A CA 0.453 52.581 52.037 0.152 0.000 0.821 85 A CB 0.903 19.946 19.000 0.071 0.000 1.076 85 A HN 0.662 nan 8.150 nan 0.000 0.490 86 G N -1.182 107.707 108.800 0.150 0.000 2.369 86 G HA2 0.473 4.433 3.960 -0.000 0.000 0.293 86 G HA3 0.473 4.433 3.960 -0.000 0.000 0.293 86 G C -0.523 174.391 174.900 0.023 0.000 1.301 86 G CA 0.038 45.129 45.100 -0.015 0.000 0.913 86 G HN 1.576 nan 8.290 nan 0.000 0.540 87 T N -0.372 114.104 114.554 -0.130 0.000 2.770 87 T HA 0.689 5.039 4.350 -0.000 0.000 0.283 87 T C -1.212 173.446 174.700 -0.071 0.000 0.988 87 T CA -0.441 61.666 62.100 0.012 0.000 0.957 87 T CB 0.405 69.302 68.868 0.048 0.000 0.930 87 T HN 0.576 nan 8.240 nan 0.000 0.443 88 Y N 3.001 123.433 120.300 0.221 0.000 2.341 88 Y HA 0.513 5.063 4.550 -0.000 0.000 0.337 88 Y C 0.217 176.388 175.900 0.450 0.000 1.014 88 Y CA -1.303 57.057 58.100 0.432 0.000 1.111 88 Y CB 1.183 40.054 38.460 0.685 0.000 1.194 88 Y HN 0.645 nan 8.280 nan 0.000 0.462 89 D N 2.638 123.329 120.400 0.485 0.000 2.217 89 D HA 0.436 5.076 4.640 -0.000 0.000 0.243 89 D C -1.030 175.256 176.300 -0.024 0.000 1.054 89 D CA -0.322 53.755 54.000 0.128 0.000 0.838 89 D CB 1.161 41.995 40.800 0.057 0.000 1.162 89 D HN 0.462 nan 8.370 nan 0.000 0.472 90 Y N -0.833 119.210 120.300 -0.429 0.000 2.669 90 Y HA 0.806 5.356 4.550 -0.000 0.000 0.335 90 Y C -0.767 174.896 175.900 -0.394 0.000 1.116 90 Y CA -1.353 56.275 58.100 -0.788 0.000 1.081 90 Y CB 1.195 38.695 38.460 -1.600 0.000 1.297 90 Y HN 0.579 nan 8.280 nan 0.000 0.484 91 H N -1.756 117.188 119.070 -0.210 0.000 3.037 91 H HA 0.485 5.041 4.556 -0.000 0.000 0.336 91 H C -1.821 173.568 175.328 0.101 0.000 1.323 91 H CA -1.596 54.420 56.048 -0.052 0.000 1.159 91 H CB 1.073 30.753 29.762 -0.136 0.000 1.882 91 H HN 1.110 nan 8.280 nan 0.000 0.535 92 C N 3.643 123.112 119.300 0.283 0.000 2.281 92 C HA 0.340 4.800 4.460 -0.000 0.000 0.336 92 C C 2.117 177.110 174.990 0.006 0.000 1.217 92 C CA 0.695 59.767 59.018 0.089 0.000 1.730 92 C CB -0.792 27.006 27.740 0.097 0.000 2.338 92 C HN 1.049 nan 8.230 nan 0.000 0.521 93 T N 5.564 120.104 114.554 -0.023 0.000 2.635 93 T HA -0.089 4.261 4.350 -0.000 0.000 0.267 93 T C -0.478 174.102 174.700 -0.200 0.000 1.040 93 T CA 2.324 64.448 62.100 0.040 0.000 1.156 93 T CB -1.047 67.907 68.868 0.145 0.000 0.863 93 T HN 0.738 nan 8.240 nan 0.000 0.430 94 P HA -0.026 nan 4.420 nan 0.000 0.227 94 P C -0.615 176.375 177.300 -0.518 0.000 1.145 94 P CA 1.283 64.052 63.100 -0.552 0.000 0.769 94 P CB -0.546 30.754 31.700 -0.666 0.000 0.769 95 H N -3.707 115.236 119.070 -0.212 0.000 2.888 95 H HA 0.199 4.755 4.556 -0.000 0.000 0.280 95 H C -2.372 172.682 175.328 -0.456 0.000 1.431 95 H CA -1.763 53.970 56.048 -0.526 0.000 1.573 95 H CB -0.017 29.005 29.762 -1.233 0.000 1.924 95 H HN -0.153 nan 8.280 nan 0.000 0.645 96 P HA -0.197 nan 4.420 nan 0.000 0.231 96 P C 0.912 178.222 177.300 0.017 0.000 1.154 96 P CA 0.821 63.891 63.100 -0.050 0.000 0.762 96 P CB -0.301 31.330 31.700 -0.114 0.000 0.790 97 F N -0.588 119.429 119.950 0.112 0.000 2.094 97 F HA 0.091 4.618 4.527 -0.000 0.000 0.291 97 F C 1.254 177.133 175.800 0.132 0.000 1.109 97 F CA -0.131 57.926 58.000 0.096 0.000 1.221 97 F CB -1.981 37.063 39.000 0.073 0.000 1.014 97 F HN -0.311 nan 8.300 nan 0.000 0.473 98 M N 3.223 122.876 119.600 0.088 0.000 2.268 98 M HA 0.300 4.780 4.480 -0.000 0.000 0.349 98 M C -0.506 175.988 176.300 0.324 0.000 1.485 98 M CA 0.460 55.900 55.300 0.232 0.000 1.094 98 M CB 0.069 32.737 32.600 0.114 0.000 1.843 98 M HN 0.376 nan 8.290 nan 0.000 0.460 99 R N 1.782 122.422 120.500 0.233 0.000 2.774 99 R HA 0.969 5.309 4.340 -0.000 0.000 0.272 99 R C -0.772 175.387 176.300 -0.236 0.000 1.000 99 R CA -1.137 54.959 56.100 -0.007 0.000 0.906 99 R CB 1.778 32.057 30.300 -0.035 0.000 1.227 99 R HN 0.767 nan 8.270 nan 0.000 0.468 100 G N 0.309 108.631 108.800 -0.798 0.000 2.645 100 G HA2 0.538 4.498 3.960 -0.000 0.000 0.292 100 G HA3 0.538 4.498 3.960 -0.000 0.000 0.292 100 G C -1.867 172.462 174.900 -0.951 0.000 1.415 100 G CA -0.910 43.695 45.100 -0.825 0.000 0.785 100 G HN 0.565 nan 8.290 nan 0.000 0.483 101 K N -0.408 119.766 120.400 -0.375 0.000 2.525 101 K HA 0.653 4.973 4.320 -0.000 0.000 0.254 101 K C -1.339 175.398 176.600 0.227 0.000 0.934 101 K CA -0.601 55.669 56.287 -0.028 0.000 0.802 101 K CB 2.479 34.977 32.500 -0.003 0.000 1.295 101 K HN 0.429 nan 8.250 nan 0.000 0.433 102 V N 2.875 123.015 119.914 0.376 0.000 2.667 102 V HA 0.576 4.696 4.120 -0.000 0.000 0.308 102 V C -0.781 175.460 176.094 0.245 0.000 1.048 102 V CA -0.944 61.538 62.300 0.303 0.000 0.928 102 V CB 1.764 33.747 31.823 0.266 0.000 1.004 102 V HN 0.520 nan 8.190 nan 0.000 0.444 103 V N 3.891 123.861 119.914 0.093 0.000 2.409 103 V HA 0.334 4.454 4.120 -0.000 0.000 0.290 103 V C -0.325 175.727 176.094 -0.069 0.000 1.017 103 V CA -0.531 61.759 62.300 -0.017 0.000 0.841 103 V CB 1.819 33.452 31.823 -0.317 0.000 1.003 103 V HN 0.640 nan 8.190 nan 0.000 0.426 104 V N 6.133 126.046 119.914 -0.001 0.000 2.353 104 V HA 0.342 4.462 4.120 -0.000 0.000 0.264 104 V C 0.497 176.586 176.094 -0.008 0.000 1.049 104 V CA -0.367 61.893 62.300 -0.066 0.000 0.896 104 V CB 0.512 32.281 31.823 -0.090 0.000 1.025 104 V HN 1.014 nan 8.190 nan 0.000 0.475 105 E N 0.000 120.180 120.200 -0.033 0.000 2.725 105 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 105 E CA 0.000 56.389 56.400 -0.019 0.000 0.976 105 E CB 0.000 29.678 29.700 -0.037 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440