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 3hhn_1_D DATA FIRST_RESID 6 DATA SEQUENCE TRPNHTIYIN NLNEKIKKDE LKKSLHAIFS RFGQILDILV SRSLKMRGQA DATA SEQUENCE FVIFKEVSSA TNALRSMQGF PFYDKPMRIQ YAKTDSDIIA KMK 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.695 174.700 -0.008 0.000 1.109 6 T CA 0.000 62.127 62.100 0.045 0.000 1.349 6 T CB 0.000 68.941 68.868 0.122 0.000 0.612 7 R N 1.551 121.988 120.500 -0.104 0.000 2.598 7 R HA 0.875 5.219 4.340 0.007 0.000 0.279 7 R C -3.027 172.913 176.300 -0.599 0.000 0.984 7 R CA -2.617 53.337 56.100 -0.244 0.000 0.999 7 R CB -1.294 28.912 30.300 -0.156 0.000 1.114 7 R HN 0.347 nan 8.270 nan 0.000 0.493 8 P HA 0.063 nan 4.420 nan 0.000 0.269 8 P C -0.823 176.072 177.300 -0.674 0.000 1.205 8 P CA 0.157 62.466 63.100 -1.320 0.000 0.780 8 P CB 0.360 31.730 31.700 -0.550 0.000 0.858 9 N N -0.510 117.973 118.700 -0.361 0.000 2.516 9 N HA 0.112 4.856 4.740 0.007 0.000 0.268 9 N C 0.363 175.974 175.510 0.168 0.000 1.096 9 N CA -0.399 52.657 53.050 0.012 0.000 0.954 9 N CB 0.295 38.853 38.487 0.120 0.000 1.676 9 N HN 0.288 nan 8.380 nan 0.000 0.490 10 H N 0.388 119.538 119.070 0.133 0.000 2.394 10 H HA -0.050 4.510 4.556 0.007 0.000 0.297 10 H C 0.117 175.594 175.328 0.248 0.000 1.113 10 H CA 1.864 58.021 56.048 0.181 0.000 1.277 10 H CB 0.174 30.011 29.762 0.124 0.000 1.370 10 H HN 0.363 nan 8.280 nan 0.000 0.506 11 T N 2.236 116.987 114.554 0.328 0.000 2.794 11 T HA 0.447 4.801 4.350 0.007 0.000 0.280 11 T C 0.318 175.181 174.700 0.272 0.000 0.987 11 T CA -0.714 61.542 62.100 0.260 0.000 0.993 11 T CB 1.054 70.052 68.868 0.216 0.000 0.939 11 T HN 0.226 nan 8.240 nan 0.000 0.449 12 I N 0.953 121.627 120.570 0.174 0.000 2.437 12 I HA 0.628 4.803 4.170 0.007 0.000 0.298 12 I C -0.877 175.249 176.117 0.015 0.000 0.984 12 I CA -1.282 60.060 61.300 0.069 0.000 1.214 12 I CB 1.157 39.108 38.000 -0.082 0.000 1.365 12 I HN 0.571 nan 8.210 nan 0.000 0.469 13 Y N 6.710 126.931 120.300 -0.131 0.000 2.328 13 Y HA 0.714 5.267 4.550 0.005 0.000 0.337 13 Y C -0.951 174.760 175.900 -0.316 0.000 1.008 13 Y CA -0.602 57.291 58.100 -0.345 0.000 1.129 13 Y CB 1.053 39.376 38.460 -0.229 0.000 1.185 13 Y HN 0.517 nan 8.280 nan 0.000 0.476 14 I N 7.422 127.379 120.570 -1.022 0.000 2.509 14 I HA 0.405 4.579 4.170 0.007 0.000 0.293 14 I C -0.905 174.665 176.117 -0.913 0.000 1.020 14 I CA -0.870 59.986 61.300 -0.740 0.000 1.088 14 I CB 1.811 39.548 38.000 -0.440 0.000 1.267 14 I HN 0.752 nan 8.210 nan 0.000 0.430 15 N N 3.952 122.323 118.700 -0.550 0.000 3.343 15 N HA 0.290 5.034 4.740 0.007 0.000 0.330 15 N C -0.208 175.233 175.510 -0.114 0.000 1.560 15 N CA -0.977 51.877 53.050 -0.326 0.000 0.752 15 N CB 0.760 39.119 38.487 -0.213 0.000 1.863 15 N HN 0.729 nan 8.380 nan 0.000 0.636 16 N N -1.329 117.346 118.700 -0.042 0.000 2.747 16 N HA -0.165 4.579 4.740 0.007 0.000 0.249 16 N C -1.233 174.300 175.510 0.038 0.000 1.107 16 N CA 0.031 53.087 53.050 0.009 0.000 0.707 16 N CB -0.966 37.533 38.487 0.021 0.000 1.054 16 N HN 0.471 nan 8.380 nan 0.000 0.555 17 L N 0.802 122.042 121.223 0.029 0.000 2.375 17 L HA 0.221 4.565 4.340 0.007 0.000 0.271 17 L C 1.098 178.004 176.870 0.061 0.000 1.107 17 L CA -0.701 54.194 54.840 0.092 0.000 0.806 17 L CB 0.670 42.777 42.059 0.079 0.000 1.146 17 L HN 0.162 nan 8.230 nan 0.000 0.447 18 N N 2.040 120.783 118.700 0.072 0.000 2.411 18 N HA -0.081 4.663 4.740 0.007 0.000 0.282 18 N C 0.755 176.239 175.510 -0.044 0.000 1.322 18 N CA 0.428 53.480 53.050 0.003 0.000 0.943 18 N CB 0.430 38.904 38.487 -0.020 0.000 1.266 18 N HN 0.567 nan 8.380 nan 0.000 0.486 19 E N 1.338 121.524 120.200 -0.024 0.000 2.333 19 E HA -0.158 4.197 4.350 0.007 0.000 0.198 19 E C 0.995 177.566 176.600 -0.047 0.000 1.007 19 E CA 0.568 56.952 56.400 -0.028 0.000 0.845 19 E CB 0.191 29.885 29.700 -0.010 0.000 0.766 19 E HN 0.347 nan 8.360 nan 0.000 0.507 20 K N 0.631 120.995 120.400 -0.060 0.000 2.486 20 K HA 0.012 4.336 4.320 0.007 0.000 0.194 20 K C 0.560 177.098 176.600 -0.104 0.000 1.033 20 K CA 0.090 56.339 56.287 -0.064 0.000 1.004 20 K CB -0.192 32.279 32.500 -0.049 0.000 0.798 20 K HN 0.044 nan 8.250 nan 0.000 0.495 21 I N 3.013 123.483 120.570 -0.166 0.000 2.441 21 I HA 0.246 4.420 4.170 0.007 0.000 0.287 21 I C 0.494 176.522 176.117 -0.148 0.000 1.049 21 I CA -0.643 60.507 61.300 -0.251 0.000 1.381 21 I CB 1.045 38.736 38.000 -0.515 0.000 1.409 21 I HN 0.061 nan 8.210 nan 0.000 0.523 22 K N 5.298 125.630 120.400 -0.114 0.000 2.414 22 K HA 0.040 4.364 4.320 0.007 0.000 0.272 22 K C 1.276 177.850 176.600 -0.042 0.000 0.993 22 K CA 0.052 56.304 56.287 -0.058 0.000 0.964 22 K CB 0.234 32.713 32.500 -0.035 0.000 0.925 22 K HN 0.653 nan 8.250 nan 0.000 0.487 23 K N 2.875 123.265 120.400 -0.018 0.000 2.032 23 K HA -0.205 4.119 4.320 0.007 0.000 0.209 23 K C 1.493 178.101 176.600 0.014 0.000 1.048 23 K CA 2.347 58.634 56.287 0.000 0.000 0.927 23 K CB -0.695 31.808 32.500 0.005 0.000 0.712 23 K HN 0.620 nan 8.250 nan 0.000 0.441 24 D N 0.575 120.983 120.400 0.012 0.000 2.087 24 D HA -0.148 4.496 4.640 0.007 0.000 0.192 24 D C 2.048 178.376 176.300 0.046 0.000 0.993 24 D CA 1.478 55.492 54.000 0.024 0.000 0.828 24 D CB -0.184 40.627 40.800 0.018 0.000 0.968 24 D HN 0.556 nan 8.370 nan 0.000 0.448 25 E N 0.408 120.632 120.200 0.040 0.000 2.049 25 E HA -0.172 4.182 4.350 0.007 0.000 0.198 25 E C 2.296 178.978 176.600 0.136 0.000 1.007 25 E CA 0.352 56.800 56.400 0.079 0.000 0.809 25 E CB -0.738 28.987 29.700 0.042 0.000 0.749 25 E HN 0.194 nan 8.360 nan 0.000 0.450 26 L N 1.787 123.055 121.223 0.076 0.000 2.043 26 L HA -0.219 4.126 4.340 0.007 0.000 0.212 26 L C 2.086 179.088 176.870 0.220 0.000 1.075 26 L CA 1.872 56.813 54.840 0.168 0.000 0.752 26 L CB -0.370 41.733 42.059 0.073 0.000 0.891 26 L HN -0.035 nan 8.230 nan 0.000 0.432 27 K N 0.305 120.783 120.400 0.131 0.000 1.991 27 K HA -0.233 4.091 4.320 0.007 0.000 0.212 27 K C 2.032 178.725 176.600 0.154 0.000 1.049 27 K CA 2.245 58.597 56.287 0.109 0.000 0.932 27 K CB -0.423 32.111 32.500 0.057 0.000 0.717 27 K HN 0.597 nan 8.250 nan 0.000 0.441 28 K N 0.189 120.680 120.400 0.152 0.000 2.097 28 K HA 0.008 4.332 4.320 0.007 0.000 0.205 28 K C 2.208 178.957 176.600 0.249 0.000 1.050 28 K CA 1.498 57.888 56.287 0.171 0.000 0.938 28 K CB -0.221 32.352 32.500 0.123 0.000 0.718 28 K HN -0.150 nan 8.250 nan 0.000 0.442 29 S N 1.623 117.510 115.700 0.312 0.000 2.368 29 S HA -0.039 4.435 4.470 0.007 0.000 0.225 29 S C 1.936 176.795 174.600 0.432 0.000 1.030 29 S CA 1.142 59.595 58.200 0.422 0.000 0.999 29 S CB -0.325 63.259 63.200 0.640 0.000 0.844 29 S HN 0.218 nan 8.310 nan 0.000 0.459 30 L N 0.323 121.772 121.223 0.378 0.000 2.017 30 L HA -0.159 4.186 4.340 0.007 0.000 0.208 30 L C 2.495 179.521 176.870 0.260 0.000 1.073 30 L CA 1.764 56.713 54.840 0.181 0.000 0.745 30 L CB -0.588 41.532 42.059 0.102 0.000 0.894 30 L HN 0.392 nan 8.230 nan 0.000 0.432 31 H N -0.155 119.002 119.070 0.144 0.000 2.421 31 H HA -0.143 4.418 4.556 0.007 0.000 0.298 31 H C 2.068 177.474 175.328 0.130 0.000 1.087 31 H CA 1.412 57.532 56.048 0.120 0.000 1.330 31 H CB 0.155 29.959 29.762 0.070 0.000 1.388 31 H HN 0.319 nan 8.280 nan 0.000 0.526 32 A N 0.923 123.830 122.820 0.145 0.000 1.930 32 A HA -0.076 4.249 4.320 0.007 0.000 0.217 32 A C 2.387 179.954 177.584 -0.028 0.000 1.175 32 A CA 1.534 53.611 52.037 0.066 0.000 0.627 32 A CB -0.762 18.309 19.000 0.119 0.000 0.815 32 A HN 0.710 nan 8.150 nan 0.000 0.443 33 I N -6.221 114.300 120.570 -0.082 0.000 3.427 33 I HA 0.221 4.396 4.170 0.007 0.000 0.288 33 I C 1.522 177.450 176.117 -0.315 0.000 1.249 33 I CA 0.746 61.875 61.300 -0.285 0.000 1.421 33 I CB -0.053 37.611 38.000 -0.559 0.000 1.086 33 I HN 0.070 nan 8.210 nan 0.000 0.448 34 F N 1.161 121.104 119.950 -0.012 0.000 2.717 34 F HA 0.246 4.776 4.527 0.006 0.000 0.295 34 F C 2.512 178.477 175.800 0.274 0.000 1.117 34 F CA 0.303 58.403 58.000 0.166 0.000 1.361 34 F CB -0.052 38.972 39.000 0.040 0.000 1.112 34 F HN -0.068 nan 8.300 nan 0.000 0.594 35 S N 0.697 116.464 115.700 0.113 0.000 2.400 35 S HA -0.217 4.257 4.470 0.007 0.000 0.232 35 S C 2.162 176.820 174.600 0.097 0.000 1.025 35 S CA 1.219 59.413 58.200 -0.010 0.000 0.993 35 S CB -0.421 62.621 63.200 -0.262 0.000 0.808 35 S HN 0.442 nan 8.310 nan 0.000 0.478 36 R N 0.160 120.687 120.500 0.044 0.000 2.357 36 R HA -0.005 4.339 4.340 0.007 0.000 0.202 36 R C 0.659 176.804 176.300 -0.258 0.000 1.047 36 R CA 1.080 57.096 56.100 -0.140 0.000 1.034 36 R CB -0.566 29.567 30.300 -0.278 0.000 0.875 36 R HN 0.403 nan 8.270 nan 0.000 0.473 37 F N 0.319 120.295 119.950 0.043 0.000 2.721 37 F HA 0.388 4.919 4.527 0.008 0.000 0.301 37 F C 1.341 177.132 175.800 -0.015 0.000 1.096 37 F CA 0.668 58.660 58.000 -0.014 0.000 1.308 37 F CB 1.160 40.122 39.000 -0.064 0.000 1.086 37 F HN 0.353 nan 8.300 nan 0.000 0.587 38 G N -0.380 108.566 108.800 0.243 0.000 2.325 38 G HA2 0.016 3.980 3.960 0.007 0.000 0.285 38 G HA3 0.016 3.980 3.960 0.007 0.000 0.285 38 G C -1.485 173.595 174.900 0.301 0.000 1.303 38 G CA -1.163 44.066 45.100 0.216 0.000 0.970 38 G HN -0.192 nan 8.290 nan 0.000 0.490 39 Q N -0.362 119.595 119.800 0.262 0.000 2.364 39 Q HA 0.457 4.801 4.340 0.007 0.000 0.267 39 Q C 0.000 176.155 176.000 0.258 0.000 0.999 39 Q CA 0.414 56.351 55.803 0.224 0.000 0.886 39 Q CB 1.407 30.245 28.738 0.166 0.000 1.243 39 Q HN 0.493 nan 8.270 nan 0.000 0.415 40 I N 3.475 124.136 120.570 0.151 0.000 2.448 40 I HA 0.076 4.251 4.170 0.007 0.000 0.281 40 I C 1.168 177.300 176.117 0.026 0.000 1.027 40 I CA -0.275 61.032 61.300 0.011 0.000 1.111 40 I CB 1.114 39.109 38.000 -0.009 0.000 1.236 40 I HN 0.469 nan 8.210 nan 0.000 0.452 41 L N 3.380 124.602 121.223 -0.002 0.000 1.994 41 L HA -0.020 4.324 4.340 0.007 0.000 0.208 41 L C 0.524 177.379 176.870 -0.025 0.000 1.071 41 L CA 1.568 56.407 54.840 -0.002 0.000 0.745 41 L CB -0.234 41.823 42.059 -0.003 0.000 0.892 41 L HN 0.642 nan 8.230 nan 0.000 0.431 42 D N -2.366 118.002 120.400 -0.053 0.000 2.671 42 D HA 0.410 5.054 4.640 0.007 0.000 0.273 42 D C -1.569 174.687 176.300 -0.074 0.000 1.264 42 D CA -0.552 53.416 54.000 -0.052 0.000 0.788 42 D CB 2.116 42.892 40.800 -0.040 0.000 1.324 42 D HN -0.030 nan 8.370 nan 0.000 0.424 43 I N 2.280 122.821 120.570 -0.049 0.000 2.560 43 I HA 0.299 4.473 4.170 0.007 0.000 0.283 43 I C -1.631 174.489 176.117 0.005 0.000 1.115 43 I CA -0.739 60.533 61.300 -0.046 0.000 1.066 43 I CB 0.607 38.569 38.000 -0.064 0.000 1.221 43 I HN 0.210 nan 8.210 nan 0.000 0.450 44 L N 7.920 129.176 121.223 0.056 0.000 2.331 44 L HA 0.529 4.874 4.340 0.007 0.000 0.278 44 L C -0.160 176.786 176.870 0.126 0.000 1.106 44 L CA -0.506 54.386 54.840 0.087 0.000 0.824 44 L CB 1.031 43.144 42.059 0.089 0.000 1.142 44 L HN 0.337 nan 8.230 nan 0.000 0.443 45 V N 2.230 122.194 119.914 0.084 0.000 2.612 45 V HA 0.459 4.583 4.120 0.007 0.000 0.301 45 V C -0.176 175.955 176.094 0.062 0.000 1.059 45 V CA -0.441 61.903 62.300 0.072 0.000 0.886 45 V CB 2.096 33.943 31.823 0.040 0.000 1.007 45 V HN 0.887 nan 8.190 nan 0.000 0.426 46 S N 4.315 120.059 115.700 0.074 0.000 2.536 46 S HA 0.616 5.090 4.470 0.007 0.000 0.298 46 S C 0.161 174.787 174.600 0.043 0.000 1.083 46 S CA -0.793 57.441 58.200 0.056 0.000 0.995 46 S CB 1.750 64.990 63.200 0.067 0.000 1.058 46 S HN 0.691 nan 8.310 nan 0.000 0.488 47 R N 2.138 122.655 120.500 0.029 0.000 2.633 47 R HA 0.268 4.613 4.340 0.007 0.000 0.348 47 R C 0.217 176.530 176.300 0.022 0.000 1.100 47 R CA -0.214 55.898 56.100 0.020 0.000 1.068 47 R CB 0.269 30.574 30.300 0.008 0.000 1.351 47 R HN 0.513 nan 8.270 nan 0.000 0.575 48 S N 1.249 116.967 115.700 0.031 0.000 2.658 48 S HA -0.058 4.417 4.470 0.007 0.000 0.249 48 S C 1.350 175.967 174.600 0.029 0.000 1.363 48 S CA -0.375 57.842 58.200 0.029 0.000 0.964 48 S CB 0.516 63.737 63.200 0.036 0.000 0.973 48 S HN 0.249 nan 8.310 nan 0.000 0.588 49 L N 0.524 121.763 121.223 0.026 0.000 2.291 49 L HA 0.136 4.480 4.340 0.007 0.000 0.214 49 L C 1.758 178.648 176.870 0.034 0.000 1.120 49 L CA 1.749 56.604 54.840 0.025 0.000 0.799 49 L CB -0.363 41.708 42.059 0.020 0.000 0.925 49 L HN 0.531 nan 8.230 nan 0.000 0.446 50 K N -1.939 118.486 120.400 0.043 0.000 2.370 50 K HA 0.171 4.495 4.320 0.007 0.000 0.194 50 K C 1.190 177.838 176.600 0.081 0.000 1.070 50 K CA 0.120 56.441 56.287 0.055 0.000 0.998 50 K CB 0.394 32.924 32.500 0.051 0.000 0.911 50 K HN 0.240 nan 8.250 nan 0.000 0.533 51 M N 1.235 120.884 119.600 0.081 0.000 2.313 51 M HA 0.103 4.587 4.480 0.007 0.000 0.273 51 M C 0.072 176.419 176.300 0.078 0.000 1.049 51 M CA 0.104 55.471 55.300 0.112 0.000 1.004 51 M CB 0.368 33.044 32.600 0.127 0.000 1.461 51 M HN -0.000 nan 8.290 nan 0.000 0.514 52 R N -0.278 120.252 120.500 0.050 0.000 2.774 52 R HA 0.466 4.810 4.340 0.007 0.000 0.269 52 R C 1.100 177.409 176.300 0.015 0.000 1.068 52 R CA 0.578 56.694 56.100 0.027 0.000 1.180 52 R CB -0.365 29.946 30.300 0.018 0.000 1.077 52 R HN 0.252 nan 8.270 nan 0.000 0.513 53 G N -0.086 108.713 108.800 -0.003 0.000 2.180 53 G HA2 -0.331 3.633 3.960 0.007 0.000 0.263 53 G HA3 -0.331 3.633 3.960 0.007 0.000 0.263 53 G C -0.350 174.511 174.900 -0.065 0.000 0.989 53 G CA 0.894 45.985 45.100 -0.015 0.000 0.692 53 G HN 0.664 nan 8.290 nan 0.000 0.526 54 Q N -1.214 118.533 119.800 -0.088 0.000 2.484 54 Q HA 0.822 5.166 4.340 0.007 0.000 0.285 54 Q C -0.380 175.478 176.000 -0.236 0.000 1.097 54 Q CA -0.351 55.309 55.803 -0.239 0.000 0.802 54 Q CB 2.473 31.116 28.738 -0.158 0.000 1.444 54 Q HN 1.146 nan 8.270 nan 0.000 0.429 55 A N 1.013 123.558 122.820 -0.458 0.000 2.566 55 A HA 0.723 5.047 4.320 0.007 0.000 0.297 55 A C -1.975 175.299 177.584 -0.517 0.000 1.059 55 A CA -0.575 51.275 52.037 -0.312 0.000 0.691 55 A CB 0.942 19.822 19.000 -0.200 0.000 1.282 55 A HN 0.540 nan 8.150 nan 0.000 0.401 56 F N 1.433 121.322 119.950 -0.101 0.000 2.426 56 F HA 0.548 5.080 4.527 0.008 0.000 0.348 56 F C 0.109 175.812 175.800 -0.163 0.000 1.124 56 F CA -0.597 57.352 58.000 -0.085 0.000 1.008 56 F CB 2.250 41.249 39.000 -0.002 0.000 1.139 56 F HN 0.303 nan 8.300 nan 0.000 0.452 57 V N 5.438 125.279 119.914 -0.121 0.000 2.398 57 V HA 0.407 4.531 4.120 0.007 0.000 0.286 57 V C 0.046 175.960 176.094 -0.299 0.000 1.026 57 V CA -0.705 61.399 62.300 -0.327 0.000 0.868 57 V CB 1.647 33.067 31.823 -0.672 0.000 0.982 57 V HN 0.528 nan 8.190 nan 0.000 0.443 58 I N 5.529 125.917 120.570 -0.303 0.000 2.330 58 I HA 0.442 4.616 4.170 0.007 0.000 0.289 58 I C -0.644 175.312 176.117 -0.267 0.000 1.001 58 I CA -0.127 61.077 61.300 -0.161 0.000 1.193 58 I CB 0.984 38.953 38.000 -0.051 0.000 1.345 58 I HN 0.402 nan 8.210 nan 0.000 0.461 59 F N 4.798 124.797 119.950 0.081 0.000 2.403 59 F HA 0.336 4.867 4.527 0.006 0.000 0.326 59 F C 1.473 177.370 175.800 0.161 0.000 1.081 59 F CA -0.567 57.494 58.000 0.101 0.000 1.041 59 F CB 1.145 40.195 39.000 0.084 0.000 1.234 59 F HN 0.396 nan 8.300 nan 0.000 0.503 60 K N -0.040 120.562 120.400 0.336 0.000 2.305 60 K HA 0.027 4.352 4.320 0.007 0.000 0.199 60 K C -0.148 176.653 176.600 0.336 0.000 1.047 60 K CA 0.887 57.330 56.287 0.260 0.000 0.976 60 K CB 0.284 32.884 32.500 0.167 0.000 0.765 60 K HN 0.483 nan 8.250 nan 0.000 0.474 61 E N 0.460 120.834 120.200 0.289 0.000 2.195 61 E HA 0.071 4.425 4.350 0.007 0.000 0.271 61 E C 0.897 177.497 176.600 0.001 0.000 0.923 61 E CA -0.286 56.206 56.400 0.152 0.000 0.790 61 E CB 2.189 31.939 29.700 0.084 0.000 1.155 61 E HN -0.182 nan 8.360 nan 0.000 0.402 62 V N 1.516 121.298 119.914 -0.221 0.000 2.427 62 V HA -0.234 3.890 4.120 0.007 0.000 0.248 62 V C 2.255 178.263 176.094 -0.143 0.000 1.051 62 V CA 2.207 64.303 62.300 -0.341 0.000 1.048 62 V CB -0.751 30.834 31.823 -0.397 0.000 0.666 62 V HN 0.686 nan 8.190 nan 0.000 0.456 63 S N 0.163 115.806 115.700 -0.096 0.000 2.382 63 S HA -0.201 4.273 4.470 0.007 0.000 0.228 63 S C 2.073 176.614 174.600 -0.098 0.000 1.027 63 S CA 1.598 59.760 58.200 -0.063 0.000 0.991 63 S CB -0.646 62.533 63.200 -0.035 0.000 0.823 63 S HN 0.499 nan 8.310 nan 0.000 0.469 64 S N 2.668 118.281 115.700 -0.145 0.000 2.365 64 S HA -0.049 4.426 4.470 0.007 0.000 0.225 64 S C 2.367 176.567 174.600 -0.666 0.000 1.039 64 S CA 1.289 59.300 58.200 -0.316 0.000 1.033 64 S CB -0.977 62.050 63.200 -0.289 0.000 0.887 64 S HN 0.811 nan 8.310 nan 0.000 0.447 65 A N 1.181 123.652 122.820 -0.582 0.000 1.902 65 A HA -0.122 4.202 4.320 0.007 0.000 0.217 65 A C 2.353 179.801 177.584 -0.227 0.000 1.181 65 A CA 2.095 53.868 52.037 -0.441 0.000 0.623 65 A CB -1.376 17.664 19.000 0.067 0.000 0.818 65 A HN 0.488 nan 8.150 nan 0.000 0.443 66 T N -0.122 114.399 114.554 -0.055 0.000 2.674 66 T HA -0.179 4.175 4.350 0.007 0.000 0.265 66 T C 1.892 176.557 174.700 -0.058 0.000 1.039 66 T CA 1.529 63.646 62.100 0.030 0.000 1.150 66 T CB -0.509 68.416 68.868 0.094 0.000 0.864 66 T HN 0.705 nan 8.240 nan 0.000 0.427 67 N N 0.436 119.105 118.700 -0.050 0.000 2.223 67 N HA -0.104 4.640 4.740 0.007 0.000 0.185 67 N C 1.954 177.470 175.510 0.009 0.000 1.016 67 N CA 0.864 53.949 53.050 0.059 0.000 0.863 67 N CB -0.105 38.475 38.487 0.155 0.000 0.983 67 N HN 0.391 nan 8.380 nan 0.000 0.429 68 A N 0.841 123.430 122.820 -0.386 0.000 1.898 68 A HA -0.043 4.281 4.320 0.007 0.000 0.214 68 A C 2.012 179.332 177.584 -0.440 0.000 1.183 68 A CA 0.508 51.949 52.037 -0.994 0.000 0.622 68 A CB -0.575 17.882 19.000 -0.905 0.000 0.824 68 A HN 0.355 nan 8.150 nan 0.000 0.444 69 L N 0.130 121.176 121.223 -0.296 0.000 2.131 69 L HA -0.114 4.230 4.340 0.007 0.000 0.210 69 L C 2.301 179.083 176.870 -0.147 0.000 1.092 69 L CA 2.493 57.189 54.840 -0.240 0.000 0.759 69 L CB -0.535 41.286 42.059 -0.397 0.000 0.903 69 L HN 0.479 nan 8.230 nan 0.000 0.435 70 R N -0.619 119.820 120.500 -0.101 0.000 2.052 70 R HA -0.061 4.283 4.340 0.007 0.000 0.224 70 R C 2.125 178.435 176.300 0.018 0.000 1.149 70 R CA 1.387 57.471 56.100 -0.026 0.000 0.962 70 R CB -0.374 29.931 30.300 0.008 0.000 0.856 70 R HN 0.585 nan 8.270 nan 0.000 0.433 71 S N -0.535 115.203 115.700 0.064 0.000 2.603 71 S HA 0.069 4.544 4.470 0.007 0.000 0.220 71 S C 1.584 176.260 174.600 0.127 0.000 0.967 71 S CA 0.220 58.501 58.200 0.135 0.000 0.920 71 S CB 0.483 63.836 63.200 0.256 0.000 0.773 71 S HN 0.258 nan 8.310 nan 0.000 0.529 72 M N 0.407 120.020 119.600 0.023 0.000 2.331 72 M HA 0.339 4.823 4.480 0.007 0.000 0.266 72 M C 0.554 176.896 176.300 0.069 0.000 1.055 72 M CA 0.145 55.442 55.300 -0.004 0.000 1.048 72 M CB -0.714 31.738 32.600 -0.247 0.000 1.460 72 M HN 0.377 nan 8.290 nan 0.000 0.519 73 Q N 1.239 121.060 119.800 0.036 0.000 2.269 73 Q HA 0.255 4.600 4.340 0.007 0.000 0.300 73 Q C 1.134 177.179 176.000 0.075 0.000 1.070 73 Q CA 1.949 57.775 55.803 0.038 0.000 0.957 73 Q CB 0.026 28.768 28.738 0.006 0.000 1.131 73 Q HN 0.635 nan 8.270 nan 0.000 0.377 74 G N 3.521 112.371 108.800 0.083 0.000 2.225 74 G HA2 -0.342 3.622 3.960 0.007 0.000 0.254 74 G HA3 -0.342 3.622 3.960 0.007 0.000 0.254 74 G C 0.004 174.970 174.900 0.110 0.000 0.988 74 G CA -0.110 45.036 45.100 0.077 0.000 0.625 74 G HN 0.728 nan 8.290 nan 0.000 0.527 75 F N 3.344 123.300 119.950 0.009 0.000 2.604 75 F HA 0.382 4.913 4.527 0.006 0.000 0.390 75 F C -1.478 174.361 175.800 0.065 0.000 1.053 75 F CA -0.543 57.468 58.000 0.018 0.000 1.256 75 F CB 0.726 39.713 39.000 -0.022 0.000 0.996 75 F HN -0.012 nan 8.300 nan 0.000 0.564 76 P HA 0.005 nan 4.420 nan 0.000 0.256 76 P C -0.982 176.365 177.300 0.079 0.000 1.688 76 P CA 0.229 63.239 63.100 -0.150 0.000 1.162 76 P CB -0.512 31.006 31.700 -0.304 0.000 1.870 77 F N 3.322 123.385 119.950 0.189 0.000 2.404 77 F HA 0.256 4.786 4.527 0.006 0.000 0.358 77 F C 0.466 176.406 175.800 0.233 0.000 1.120 77 F CA -0.583 57.574 58.000 0.261 0.000 1.144 77 F CB -0.147 39.039 39.000 0.309 0.000 1.133 77 F HN 0.258 nan 8.300 nan 0.000 0.495 78 Y N 4.968 125.045 120.300 -0.370 0.000 3.305 78 Y HA -0.321 4.233 4.550 0.006 0.000 0.212 78 Y C 0.629 176.459 175.900 -0.116 0.000 1.248 78 Y CA 0.985 58.903 58.100 -0.302 0.000 1.359 78 Y CB -1.547 36.677 38.460 -0.393 0.000 1.407 78 Y HN 0.711 nan 8.280 nan 0.000 0.572 79 D N -1.171 119.234 120.400 0.009 0.000 2.907 79 D HA -0.196 4.448 4.640 0.007 0.000 0.226 79 D C -0.043 176.283 176.300 0.043 0.000 1.141 79 D CA 1.361 55.368 54.000 0.012 0.000 0.779 79 D CB -0.734 40.073 40.800 0.011 0.000 1.095 79 D HN 0.594 nan 8.370 nan 0.000 0.430 80 K N -0.256 120.194 120.400 0.083 0.000 2.565 80 K HA 0.322 4.646 4.320 0.007 0.000 0.251 80 K C -2.902 173.772 176.600 0.125 0.000 0.956 80 K CA -1.628 54.716 56.287 0.095 0.000 0.809 80 K CB 2.871 35.438 32.500 0.112 0.000 1.267 80 K HN -0.280 nan 8.250 nan 0.000 0.438 81 P HA 0.043 nan 4.420 nan 0.000 0.266 81 P C -0.349 177.014 177.300 0.105 0.000 1.215 81 P CA 0.356 63.506 63.100 0.082 0.000 0.763 81 P CB 0.411 32.137 31.700 0.044 0.000 0.806 82 M N 3.918 123.604 119.600 0.144 0.000 2.245 82 M HA 0.113 4.597 4.480 0.007 0.000 0.330 82 M C 0.963 177.290 176.300 0.045 0.000 1.098 82 M CA 0.748 56.110 55.300 0.104 0.000 1.172 82 M CB 0.508 33.183 32.600 0.125 0.000 1.467 82 M HN 0.127 nan 8.290 nan 0.000 0.454 83 R N 4.156 124.652 120.500 -0.007 0.000 2.443 83 R HA 0.471 4.815 4.340 0.007 0.000 0.287 83 R C -1.285 174.979 176.300 -0.060 0.000 1.425 83 R CA -0.273 55.816 56.100 -0.017 0.000 1.300 83 R CB -0.005 30.293 30.300 -0.004 0.000 1.129 83 R HN 0.675 nan 8.270 nan 0.000 0.577 84 I N 2.220 122.755 120.570 -0.059 0.000 2.365 84 I HA 0.241 4.416 4.170 0.007 0.000 0.291 84 I C 0.419 176.479 176.117 -0.096 0.000 1.004 84 I CA -0.327 60.909 61.300 -0.107 0.000 1.311 84 I CB 0.961 38.892 38.000 -0.115 0.000 1.401 84 I HN 0.247 nan 8.210 nan 0.000 0.491 85 Q N 3.709 123.470 119.800 -0.065 0.000 2.605 85 Q HA 0.482 4.827 4.340 0.007 0.000 0.296 85 Q C -1.585 174.374 176.000 -0.068 0.000 1.056 85 Q CA -0.989 54.785 55.803 -0.047 0.000 0.778 85 Q CB 2.218 31.020 28.738 0.106 0.000 1.497 85 Q HN 0.361 nan 8.270 nan 0.000 0.443 86 Y N 0.584 120.928 120.300 0.074 0.000 2.309 86 Y HA 0.379 4.933 4.550 0.006 0.000 0.327 86 Y C 0.442 176.409 175.900 0.112 0.000 1.172 86 Y CA -0.365 57.782 58.100 0.079 0.000 1.280 86 Y CB 0.789 39.278 38.460 0.047 0.000 1.234 86 Y HN 0.633 nan 8.280 nan 0.000 0.512 87 A N 2.473 125.493 122.820 0.334 0.000 2.477 87 A HA 0.427 4.751 4.320 0.007 0.000 0.246 87 A C 1.359 179.046 177.584 0.173 0.000 1.078 87 A CA 0.040 52.246 52.037 0.282 0.000 0.770 87 A CB -0.017 19.175 19.000 0.320 0.000 1.011 87 A HN 0.967 nan 8.150 nan 0.000 0.494 88 K N 1.165 121.627 120.400 0.103 0.000 2.362 88 K HA 0.184 4.508 4.320 0.007 0.000 0.200 88 K C 0.842 177.463 176.600 0.035 0.000 1.046 88 K CA 1.818 58.135 56.287 0.050 0.000 0.952 88 K CB -0.790 31.715 32.500 0.009 0.000 0.753 88 K HN 1.493 nan 8.250 nan 0.000 0.466 89 T N -2.109 112.469 114.554 0.039 0.000 2.900 89 T HA 0.446 4.801 4.350 0.007 0.000 0.303 89 T C -1.470 173.244 174.700 0.024 0.000 1.142 89 T CA -0.939 61.171 62.100 0.016 0.000 1.007 89 T CB 1.701 70.561 68.868 -0.013 0.000 1.156 89 T HN 0.114 nan 8.240 nan 0.000 0.490 90 D N 1.772 122.183 120.400 0.018 0.000 2.399 90 D HA 0.313 4.957 4.640 0.007 0.000 0.241 90 D C 0.352 176.639 176.300 -0.021 0.000 1.133 90 D CA 0.179 54.191 54.000 0.020 0.000 0.890 90 D CB 1.003 41.811 40.800 0.012 0.000 1.201 90 D HN 0.543 nan 8.370 nan 0.000 0.432 91 S N 0.901 116.586 115.700 -0.026 0.000 2.617 91 S HA 0.037 4.512 4.470 0.007 0.000 0.269 91 S C 0.902 175.462 174.600 -0.067 0.000 1.292 91 S CA -0.795 57.366 58.200 -0.066 0.000 1.010 91 S CB 0.998 64.163 63.200 -0.057 0.000 0.944 91 S HN 0.325 nan 8.310 nan 0.000 0.536 92 D N 1.258 121.613 120.400 -0.075 0.000 2.123 92 D HA -0.100 4.545 4.640 0.007 0.000 0.196 92 D C 1.795 178.060 176.300 -0.058 0.000 0.992 92 D CA 0.978 54.941 54.000 -0.063 0.000 0.833 92 D CB -0.115 40.648 40.800 -0.062 0.000 0.954 92 D HN 0.337 nan 8.370 nan 0.000 0.455 93 I N 0.656 121.190 120.570 -0.060 0.000 2.423 93 I HA -0.192 3.982 4.170 0.007 0.000 0.254 93 I C 2.243 178.318 176.117 -0.069 0.000 1.151 93 I CA 0.938 62.204 61.300 -0.056 0.000 1.421 93 I CB -0.569 37.401 38.000 -0.050 0.000 1.079 93 I HN 0.075 nan 8.210 nan 0.000 0.431 94 I N 0.029 120.546 120.570 -0.088 0.000 2.628 94 I HA -0.036 4.138 4.170 0.007 0.000 0.255 94 I C 2.661 178.718 176.117 -0.101 0.000 1.119 94 I CA 0.732 61.953 61.300 -0.132 0.000 1.448 94 I CB -0.403 37.472 38.000 -0.208 0.000 1.133 94 I HN 0.004 nan 8.210 nan 0.000 0.438 95 A N 1.310 124.086 122.820 -0.072 0.000 1.908 95 A HA -0.205 4.119 4.320 0.007 0.000 0.218 95 A C 2.150 179.707 177.584 -0.045 0.000 1.181 95 A CA 2.211 54.217 52.037 -0.051 0.000 0.627 95 A CB -0.844 18.131 19.000 -0.042 0.000 0.818 95 A HN 0.365 nan 8.150 nan 0.000 0.445 96 K N -0.870 119.503 120.400 -0.045 0.000 3.041 96 K HA 0.652 4.976 4.320 0.007 0.000 0.243 96 K C 0.692 177.269 176.600 -0.038 0.000 1.167 96 K CA 0.577 56.842 56.287 -0.037 0.000 1.235 96 K CB -0.686 31.794 32.500 -0.034 0.000 1.205 96 K HN 0.699 nan 8.250 nan 0.000 0.448 97 M N -1.912 117.661 119.600 -0.045 0.000 1.869 97 M HA 0.244 4.728 4.480 0.007 0.000 0.287 97 M C 0.318 176.595 176.300 -0.039 0.000 1.017 97 M CA 0.763 56.037 55.300 -0.044 0.000 1.077 97 M CB 1.257 33.820 32.600 -0.060 0.000 1.989 97 M HN 0.265 nan 8.290 nan 0.000 0.694 98 K N 0.000 120.374 120.400 -0.044 0.000 2.780 98 K HA 0.000 4.324 4.320 0.007 0.000 0.191 98 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 98 K CB 0.000 32.481 32.500 -0.031 0.000 1.064 98 K HN 0.000 nan 8.250 nan 0.000 0.543