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 1yit_1_S DATA FIRST_RESID 1 DATA SEQUENCE SWDVIKHPHV TEKAMNDMDF QNKLQFAVDD RASKGEVADA VEEQYDVTVE DATA SEQUENCE QVNTQNTMDG EKKAVVRLSE DDDAQEVASR I 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.620 174.600 0.034 0.000 1.055 1 S CA 0.000 58.203 58.200 0.005 0.000 1.107 1 S CB 0.000 63.128 63.200 -0.120 0.000 0.593 2 W N 2.977 124.279 121.300 0.005 0.000 2.216 2 W HA 0.477 5.138 4.660 0.000 0.000 0.326 2 W C -0.811 175.711 176.519 0.004 0.000 1.319 2 W CA -0.171 57.178 57.345 0.007 0.000 1.213 2 W CB -0.239 29.226 29.460 0.007 0.000 1.171 2 W HN 0.529 nan 8.180 nan 0.000 0.557 3 D N 2.031 122.551 120.400 0.200 0.000 2.253 3 D HA 0.149 4.789 4.640 0.000 0.000 0.249 3 D C 1.182 177.621 176.300 0.233 0.000 1.049 3 D CA -0.552 53.491 54.000 0.071 0.000 0.929 3 D CB 2.729 43.569 40.800 0.067 0.000 1.176 3 D HN 0.132 nan 8.370 nan 0.000 0.437 4 V N 1.336 121.310 119.914 0.099 0.000 2.255 4 V HA -0.103 4.017 4.120 0.000 0.000 0.243 4 V C 1.260 177.435 176.094 0.135 0.000 1.038 4 V CA 0.986 63.401 62.300 0.191 0.000 1.008 4 V CB -0.154 31.702 31.823 0.055 0.000 0.645 4 V HN 0.477 nan 8.190 nan 0.000 0.449 5 I N 0.587 121.192 120.570 0.058 0.000 2.352 5 I HA 0.124 4.294 4.170 0.000 0.000 0.290 5 I C 1.180 177.360 176.117 0.104 0.000 1.036 5 I CA 0.179 61.503 61.300 0.040 0.000 1.336 5 I CB 1.049 39.041 38.000 -0.013 0.000 1.407 5 I HN 0.138 nan 8.210 nan 0.000 0.497 6 K N 4.296 124.753 120.400 0.095 0.000 2.078 6 K HA 0.072 4.392 4.320 0.000 0.000 0.203 6 K C -0.248 176.489 176.600 0.229 0.000 1.043 6 K CA 0.799 57.163 56.287 0.129 0.000 0.960 6 K CB 0.252 32.790 32.500 0.064 0.000 0.761 6 K HN 0.821 nan 8.250 nan 0.000 0.448 7 H N -3.478 115.722 119.070 0.216 0.000 2.921 7 H HA 0.274 4.830 4.556 0.000 0.000 0.287 7 H C -3.238 172.248 175.328 0.264 0.000 1.434 7 H CA -1.838 54.342 56.048 0.221 0.000 1.178 7 H CB 0.458 30.294 29.762 0.123 0.000 1.836 7 H HN -0.237 nan 8.280 nan 0.000 0.495 8 P HA 0.106 nan 4.420 nan 0.000 0.275 8 P C -0.707 176.676 177.300 0.138 0.000 1.227 8 P CA -0.084 63.037 63.100 0.036 0.000 0.781 8 P CB 0.365 32.051 31.700 -0.023 0.000 0.906 9 H N 3.529 122.534 119.070 -0.108 0.000 2.787 9 H HA 0.256 4.812 4.556 0.000 0.000 0.275 9 H C -0.979 174.310 175.328 -0.064 0.000 1.183 9 H CA -0.353 55.683 56.048 -0.020 0.000 1.290 9 H CB 0.175 29.904 29.762 -0.055 0.000 1.438 9 H HN 0.089 nan 8.280 nan 0.000 0.487 10 V N 6.770 126.643 119.914 -0.069 0.000 2.334 10 V HA 0.448 4.568 4.120 0.000 0.000 0.267 10 V C -0.521 175.531 176.094 -0.070 0.000 1.040 10 V CA 0.169 62.438 62.300 -0.052 0.000 0.866 10 V CB 0.774 32.563 31.823 -0.056 0.000 1.019 10 V HN 0.940 nan 8.190 nan 0.000 0.468 11 T N 1.514 116.070 114.554 0.003 0.000 2.843 11 T HA 0.511 4.861 4.350 0.000 0.000 0.302 11 T C 0.555 175.252 174.700 -0.004 0.000 1.232 11 T CA -0.230 61.873 62.100 0.005 0.000 1.009 11 T CB 1.727 70.644 68.868 0.081 0.000 1.254 11 T HN 0.465 nan 8.240 nan 0.000 0.504 12 E N 1.102 121.291 120.200 -0.017 0.000 2.086 12 E HA -0.175 4.175 4.350 0.000 0.000 0.200 12 E C 1.880 178.452 176.600 -0.048 0.000 1.012 12 E CA 1.717 58.094 56.400 -0.039 0.000 0.812 12 E CB -0.212 29.469 29.700 -0.032 0.000 0.743 12 E HN 0.763 nan 8.360 nan 0.000 0.453 13 K N 0.490 120.878 120.400 -0.019 0.000 2.103 13 K HA -0.104 4.216 4.320 0.000 0.000 0.207 13 K C 2.097 178.672 176.600 -0.042 0.000 1.048 13 K CA 1.289 57.560 56.287 -0.026 0.000 0.930 13 K CB -0.191 32.305 32.500 -0.006 0.000 0.716 13 K HN 0.190 nan 8.250 nan 0.000 0.444 14 A N 0.745 123.555 122.820 -0.016 0.000 1.969 14 A HA -0.122 4.198 4.320 0.000 0.000 0.218 14 A C 2.018 179.553 177.584 -0.081 0.000 1.169 14 A CA 1.174 53.190 52.037 -0.034 0.000 0.635 14 A CB -0.316 18.708 19.000 0.040 0.000 0.810 14 A HN 0.261 nan 8.150 nan 0.000 0.445 15 M N 0.391 119.934 119.600 -0.095 0.000 2.099 15 M HA -0.099 4.381 4.480 0.000 0.000 0.262 15 M C 1.717 177.883 176.300 -0.224 0.000 1.067 15 M CA 1.182 56.396 55.300 -0.143 0.000 1.124 15 M CB -1.772 30.744 32.600 -0.140 0.000 1.353 15 M HN 0.394 nan 8.290 nan 0.000 0.410 16 N N 1.154 119.701 118.700 -0.256 0.000 2.061 16 N HA -0.185 4.555 4.740 0.000 0.000 0.193 16 N C 1.252 176.631 175.510 -0.217 0.000 1.030 16 N CA 1.610 54.428 53.050 -0.387 0.000 0.856 16 N CB -0.606 37.753 38.487 -0.214 0.000 1.023 16 N HN 0.339 nan 8.380 nan 0.000 0.424 17 D N 0.282 120.621 120.400 -0.102 0.000 2.263 17 D HA -0.094 4.546 4.640 0.000 0.000 0.208 17 D C 1.903 178.180 176.300 -0.038 0.000 0.971 17 D CA 0.453 54.431 54.000 -0.037 0.000 0.867 17 D CB -0.066 40.709 40.800 -0.041 0.000 0.929 17 D HN 0.329 nan 8.370 nan 0.000 0.492 18 M N -0.090 119.457 119.600 -0.087 0.000 2.299 18 M HA -0.076 4.404 4.480 0.000 0.000 0.264 18 M C 0.654 176.926 176.300 -0.046 0.000 1.095 18 M CA 1.280 56.538 55.300 -0.070 0.000 1.165 18 M CB 0.368 32.911 32.600 -0.095 0.000 1.349 18 M HN -0.228 nan 8.290 nan 0.000 0.446 19 D N -0.365 119.957 120.400 -0.130 0.000 2.317 19 D HA -0.022 4.618 4.640 0.000 0.000 0.211 19 D C 1.464 177.914 176.300 0.251 0.000 0.966 19 D CA 1.204 55.159 54.000 -0.075 0.000 0.876 19 D CB 0.086 40.702 40.800 -0.307 0.000 0.927 19 D HN 0.476 nan 8.370 nan 0.000 0.519 20 F N -0.361 119.584 119.950 -0.009 0.000 2.711 20 F HA 0.183 4.710 4.527 0.000 0.000 0.296 20 F C 1.773 177.568 175.800 -0.007 0.000 1.096 20 F CA -0.184 57.812 58.000 -0.007 0.000 1.280 20 F CB 0.762 39.758 39.000 -0.007 0.000 1.060 20 F HN -0.249 nan 8.300 nan 0.000 0.608 21 Q N 0.084 119.990 119.800 0.176 0.000 2.159 21 Q HA 0.094 4.434 4.340 0.000 0.000 0.217 21 Q C -0.370 175.664 176.000 0.057 0.000 0.818 21 Q CA -0.173 55.687 55.803 0.096 0.000 1.008 21 Q CB 0.585 29.368 28.738 0.075 0.000 1.148 21 Q HN 0.165 nan 8.270 nan 0.000 0.491 22 N N 1.876 120.608 118.700 0.054 0.000 2.740 22 N HA -0.174 4.566 4.740 0.000 0.000 0.248 22 N C -1.506 174.014 175.510 0.016 0.000 1.062 22 N CA 0.891 53.960 53.050 0.031 0.000 0.704 22 N CB -0.522 37.985 38.487 0.034 0.000 0.968 22 N HN 0.183 nan 8.380 nan 0.000 0.547 23 K N 0.304 120.706 120.400 0.003 0.000 2.270 23 K HA 0.540 4.860 4.320 0.000 0.000 0.255 23 K C -0.366 176.205 176.600 -0.049 0.000 0.936 23 K CA -0.690 55.592 56.287 -0.008 0.000 0.809 23 K CB 1.556 34.052 32.500 -0.007 0.000 1.131 23 K HN 0.064 nan 8.250 nan 0.000 0.427 24 L N 2.775 123.967 121.223 -0.052 0.000 2.329 24 L HA 0.387 4.727 4.340 0.000 0.000 0.279 24 L C -0.336 176.398 176.870 -0.226 0.000 1.014 24 L CA -0.826 53.898 54.840 -0.193 0.000 0.814 24 L CB 1.809 43.747 42.059 -0.202 0.000 1.257 24 L HN 0.477 nan 8.230 nan 0.000 0.424 25 Q N 2.412 121.985 119.800 -0.377 0.000 2.282 25 Q HA 0.624 4.964 4.340 0.000 0.000 0.260 25 Q C -1.525 174.212 176.000 -0.439 0.000 0.964 25 Q CA -0.407 55.243 55.803 -0.255 0.000 0.880 25 Q CB 2.305 30.939 28.738 -0.174 0.000 1.286 25 Q HN 0.340 nan 8.270 nan 0.000 0.445 26 F N 0.059 119.984 119.950 -0.041 0.000 2.603 26 F HA 0.664 5.191 4.527 0.000 0.000 0.317 26 F C -0.295 175.460 175.800 -0.075 0.000 1.066 26 F CA -1.145 56.830 58.000 -0.042 0.000 0.941 26 F CB 1.544 40.511 39.000 -0.055 0.000 1.291 26 F HN 0.481 nan 8.300 nan 0.000 0.472 27 A N 1.716 124.548 122.820 0.021 0.000 2.260 27 A HA 0.743 5.063 4.320 0.000 0.000 0.314 27 A C -0.776 176.779 177.584 -0.050 0.000 1.257 27 A CA -0.538 51.428 52.037 -0.118 0.000 0.871 27 A CB 0.387 19.062 19.000 -0.542 0.000 1.166 27 A HN 0.878 nan 8.150 nan 0.000 0.522 28 V N 0.206 120.124 119.914 0.007 0.000 3.046 28 V HA 0.565 4.685 4.120 0.000 0.000 0.316 28 V C -0.155 175.953 176.094 0.023 0.000 1.104 28 V CA -1.086 61.234 62.300 0.033 0.000 1.006 28 V CB 1.764 33.611 31.823 0.041 0.000 1.058 28 V HN 0.780 nan 8.190 nan 0.000 0.440 29 D N 2.377 122.813 120.400 0.059 0.000 2.417 29 D HA -0.006 4.634 4.640 0.000 0.000 0.250 29 D C 0.848 177.053 176.300 -0.159 0.000 1.166 29 D CA 0.403 54.368 54.000 -0.057 0.000 0.881 29 D CB 1.346 42.120 40.800 -0.042 0.000 1.164 29 D HN 0.878 nan 8.370 nan 0.000 0.467 30 D N 3.429 123.716 120.400 -0.189 0.000 2.403 30 D HA -0.176 4.464 4.640 0.000 0.000 0.227 30 D C 0.787 176.955 176.300 -0.220 0.000 0.995 30 D CA 0.418 54.320 54.000 -0.163 0.000 0.928 30 D CB -0.028 40.696 40.800 -0.126 0.000 0.887 30 D HN 0.448 nan 8.370 nan 0.000 0.529 31 R N -0.017 120.235 120.500 -0.413 0.000 2.362 31 R HA 0.344 4.684 4.340 0.000 0.000 0.227 31 R C 0.644 176.887 176.300 -0.094 0.000 0.905 31 R CA -0.110 55.764 56.100 -0.376 0.000 1.067 31 R CB 0.730 30.576 30.300 -0.758 0.000 1.078 31 R HN 0.066 nan 8.270 nan 0.000 0.516 32 A N 1.780 124.595 122.820 -0.009 0.000 2.331 32 A HA 0.373 4.693 4.320 0.000 0.000 0.283 32 A C 0.454 178.096 177.584 0.095 0.000 1.142 32 A CA -0.428 51.729 52.037 0.201 0.000 0.812 32 A CB 0.653 19.801 19.000 0.247 0.000 1.074 32 A HN 0.259 nan 8.150 nan 0.000 0.497 33 S N 2.024 117.784 115.700 0.100 0.000 2.693 33 S HA 0.347 4.817 4.470 0.000 0.000 0.276 33 S C 0.795 175.417 174.600 0.038 0.000 1.192 33 S CA -0.433 57.799 58.200 0.053 0.000 0.994 33 S CB 1.011 64.240 63.200 0.049 0.000 1.012 33 S HN 0.650 nan 8.310 nan 0.000 0.550 34 K N 0.835 121.248 120.400 0.022 0.000 2.032 34 K HA -0.074 4.246 4.320 0.000 0.000 0.209 34 K C 2.253 178.858 176.600 0.008 0.000 1.048 34 K CA 1.537 57.832 56.287 0.013 0.000 0.927 34 K CB -1.021 31.484 32.500 0.009 0.000 0.712 34 K HN 0.816 nan 8.250 nan 0.000 0.441 35 G N 1.474 110.281 108.800 0.011 0.000 2.450 35 G HA2 -0.269 3.691 3.960 0.000 0.000 0.220 35 G HA3 -0.269 3.691 3.960 0.000 0.000 0.220 35 G C 1.168 176.069 174.900 0.002 0.000 1.130 35 G CA 0.842 45.945 45.100 0.006 0.000 0.760 35 G HN 0.367 nan 8.290 nan 0.000 0.557 36 E N 0.005 120.212 120.200 0.013 0.000 2.046 36 E HA -0.040 4.310 4.350 0.000 0.000 0.190 36 E C 2.720 179.315 176.600 -0.009 0.000 0.982 36 E CA 0.774 57.179 56.400 0.009 0.000 0.800 36 E CB -0.193 29.535 29.700 0.047 0.000 0.756 36 E HN 0.268 nan 8.360 nan 0.000 0.449 37 V N 1.938 121.850 119.914 -0.003 0.000 2.380 37 V HA -0.326 3.794 4.120 0.000 0.000 0.251 37 V C 2.363 178.410 176.094 -0.078 0.000 1.063 37 V CA 1.943 64.216 62.300 -0.045 0.000 1.055 37 V CB -0.874 30.931 31.823 -0.030 0.000 0.657 37 V HN 0.316 nan 8.190 nan 0.000 0.455 38 A N 0.176 122.970 122.820 -0.043 0.000 1.835 38 A HA -0.240 4.080 4.320 0.000 0.000 0.215 38 A C 2.036 179.596 177.584 -0.040 0.000 1.199 38 A CA 2.014 54.028 52.037 -0.038 0.000 0.615 38 A CB -0.771 18.219 19.000 -0.016 0.000 0.838 38 A HN 0.526 nan 8.150 nan 0.000 0.444 39 D N 0.204 120.586 120.400 -0.030 0.000 2.108 39 D HA -0.164 4.476 4.640 0.000 0.000 0.190 39 D C 2.280 178.559 176.300 -0.034 0.000 0.995 39 D CA 1.904 55.888 54.000 -0.027 0.000 0.834 39 D CB -0.881 39.903 40.800 -0.027 0.000 0.967 39 D HN 0.412 nan 8.370 nan 0.000 0.446 40 A N 0.798 123.588 122.820 -0.049 0.000 1.915 40 A HA -0.253 4.067 4.320 0.000 0.000 0.220 40 A C 2.625 180.185 177.584 -0.040 0.000 1.198 40 A CA 2.352 54.356 52.037 -0.054 0.000 0.647 40 A CB -1.024 17.933 19.000 -0.072 0.000 0.825 40 A HN 0.191 nan 8.150 nan 0.000 0.456 41 V N -0.034 119.825 119.914 -0.093 0.000 2.307 41 V HA -0.255 3.865 4.120 0.000 0.000 0.245 41 V C 2.376 178.515 176.094 0.076 0.000 1.045 41 V CA 2.211 64.463 62.300 -0.081 0.000 1.024 41 V CB -0.906 30.764 31.823 -0.255 0.000 0.651 41 V HN 0.660 nan 8.190 nan 0.000 0.449 42 E N -0.059 120.157 120.200 0.027 0.000 2.153 42 E HA -0.249 4.101 4.350 0.000 0.000 0.194 42 E C 2.131 178.765 176.600 0.058 0.000 0.988 42 E CA 1.432 57.862 56.400 0.049 0.000 0.811 42 E CB -0.105 29.607 29.700 0.019 0.000 0.746 42 E HN 0.719 nan 8.360 nan 0.000 0.466 43 E N 0.357 120.579 120.200 0.037 0.000 2.122 43 E HA -0.091 4.259 4.350 0.000 0.000 0.190 43 E C 2.159 178.761 176.600 0.004 0.000 0.977 43 E CA 0.435 56.843 56.400 0.013 0.000 0.820 43 E CB 0.145 29.838 29.700 -0.012 0.000 0.770 43 E HN 0.104 nan 8.360 nan 0.000 0.462 44 Q N -0.489 119.327 119.800 0.026 0.000 2.187 44 Q HA -0.054 4.286 4.340 0.000 0.000 0.199 44 Q C 0.985 176.816 176.000 -0.281 0.000 0.957 44 Q CA 1.143 56.873 55.803 -0.122 0.000 0.857 44 Q CB 0.292 28.945 28.738 -0.142 0.000 0.929 44 Q HN 0.435 nan 8.270 nan 0.000 0.453 45 Y N -0.227 120.078 120.300 0.009 0.000 2.445 45 Y HA 0.159 4.709 4.550 0.000 0.000 0.247 45 Y C -0.059 175.856 175.900 0.025 0.000 1.129 45 Y CA -0.775 57.345 58.100 0.034 0.000 1.251 45 Y CB 0.692 39.194 38.460 0.070 0.000 1.176 45 Y HN 0.015 nan 8.280 nan 0.000 0.522 46 D N 1.698 122.181 120.400 0.139 0.000 3.357 46 D HA -0.119 4.521 4.640 0.000 0.000 0.238 46 D C -0.843 175.514 176.300 0.094 0.000 1.126 46 D CA 1.092 55.142 54.000 0.083 0.000 0.984 46 D CB -0.687 40.143 40.800 0.051 0.000 0.925 46 D HN 0.243 nan 8.370 nan 0.000 0.414 47 V N -0.489 119.476 119.914 0.086 0.000 3.203 47 V HA 0.773 4.893 4.120 0.000 0.000 0.305 47 V C -0.084 176.037 176.094 0.045 0.000 1.361 47 V CA -0.669 61.672 62.300 0.068 0.000 1.066 47 V CB 2.153 34.024 31.823 0.080 0.000 1.085 47 V HN 0.195 nan 8.190 nan 0.000 0.456 48 T N 1.267 115.843 114.554 0.035 0.000 2.772 48 T HA 0.610 4.960 4.350 0.000 0.000 0.288 48 T C -0.434 174.278 174.700 0.021 0.000 0.994 48 T CA -0.250 61.864 62.100 0.024 0.000 0.951 48 T CB 1.144 70.025 68.868 0.021 0.000 0.933 48 T HN 0.723 nan 8.240 nan 0.000 0.447 49 V N 4.558 124.481 119.914 0.015 0.000 2.432 49 V HA 0.167 4.287 4.120 0.000 0.000 0.271 49 V C 1.162 177.262 176.094 0.011 0.000 1.046 49 V CA -0.197 62.110 62.300 0.012 0.000 0.945 49 V CB 1.141 32.966 31.823 0.002 0.000 0.992 49 V HN 0.824 nan 8.190 nan 0.000 0.471 50 E N 2.811 123.019 120.200 0.013 0.000 2.057 50 E HA 0.054 4.404 4.350 0.000 0.000 0.190 50 E C 0.645 177.251 176.600 0.010 0.000 0.969 50 E CA 0.631 57.038 56.400 0.012 0.000 0.812 50 E CB 0.426 30.134 29.700 0.013 0.000 0.777 50 E HN 0.774 nan 8.360 nan 0.000 0.455 51 Q N -0.222 119.585 119.800 0.012 0.000 2.418 51 Q HA 0.449 4.789 4.340 0.000 0.000 0.282 51 Q C -1.878 174.129 176.000 0.012 0.000 1.044 51 Q CA -0.480 55.329 55.803 0.010 0.000 0.813 51 Q CB 2.482 31.226 28.738 0.009 0.000 1.428 51 Q HN -0.124 nan 8.270 nan 0.000 0.402 52 V N 3.170 123.090 119.914 0.010 0.000 2.525 52 V HA 0.465 4.585 4.120 0.000 0.000 0.299 52 V C -0.868 175.231 176.094 0.009 0.000 1.034 52 V CA -0.724 61.584 62.300 0.013 0.000 0.863 52 V CB 1.792 33.620 31.823 0.008 0.000 0.999 52 V HN 0.778 nan 8.190 nan 0.000 0.423 53 N N 2.473 121.178 118.700 0.008 0.000 2.362 53 N HA 0.711 5.451 4.740 0.000 0.000 0.298 53 N C -0.448 175.060 175.510 -0.002 0.000 1.048 53 N CA -0.478 52.573 53.050 0.001 0.000 0.858 53 N CB 2.704 41.189 38.487 -0.003 0.000 1.218 53 N HN 0.777 nan 8.380 nan 0.000 0.488 54 T N -1.178 113.373 114.554 -0.005 0.000 2.942 54 T HA 0.464 4.814 4.350 0.000 0.000 0.289 54 T C -0.701 173.989 174.700 -0.017 0.000 1.044 54 T CA -0.787 61.307 62.100 -0.009 0.000 1.023 54 T CB 2.510 71.376 68.868 -0.004 0.000 1.123 54 T HN 0.523 nan 8.240 nan 0.000 0.512 55 Q N 0.712 120.498 119.800 -0.023 0.000 2.352 55 Q HA 0.282 4.622 4.340 0.000 0.000 0.270 55 Q C -1.769 174.217 176.000 -0.022 0.000 1.006 55 Q CA -0.723 55.065 55.803 -0.025 0.000 0.880 55 Q CB 1.727 30.444 28.738 -0.036 0.000 1.392 55 Q HN 0.703 nan 8.270 nan 0.000 0.401 56 N N 2.695 121.383 118.700 -0.019 0.000 2.558 56 N HA 0.193 4.933 4.740 0.000 0.000 0.233 56 N C -0.934 174.569 175.510 -0.011 0.000 1.038 56 N CA 0.132 53.172 53.050 -0.017 0.000 0.934 56 N CB 1.404 39.879 38.487 -0.020 0.000 1.175 56 N HN 0.544 nan 8.380 nan 0.000 0.512 57 T N 2.212 116.763 114.554 -0.004 0.000 2.900 57 T HA 0.051 4.401 4.350 0.000 0.000 0.307 57 T C 1.838 176.544 174.700 0.010 0.000 1.065 57 T CA -0.117 61.987 62.100 0.007 0.000 1.105 57 T CB 0.662 69.546 68.868 0.027 0.000 0.979 57 T HN 0.235 nan 8.240 nan 0.000 0.544 58 M N 1.751 121.359 119.600 0.014 0.000 2.740 58 M HA 0.037 4.517 4.480 0.000 0.000 0.230 58 M C 0.432 176.743 176.300 0.018 0.000 1.100 58 M CA 0.535 55.842 55.300 0.012 0.000 1.047 58 M CB -0.952 31.655 32.600 0.012 0.000 1.652 58 M HN 0.447 nan 8.290 nan 0.000 0.528 59 D N -0.593 119.823 120.400 0.027 0.000 2.369 59 D HA 0.282 4.922 4.640 0.000 0.000 0.211 59 D C 1.515 177.831 176.300 0.027 0.000 1.077 59 D CA 0.672 54.692 54.000 0.034 0.000 0.842 59 D CB 0.540 41.374 40.800 0.057 0.000 0.947 59 D HN 0.460 nan 8.370 nan 0.000 0.509 60 G N 0.819 109.628 108.800 0.015 0.000 2.176 60 G HA2 -0.251 3.709 3.960 0.000 0.000 0.253 60 G HA3 -0.251 3.709 3.960 0.000 0.000 0.253 60 G C 0.199 175.100 174.900 0.001 0.000 0.979 60 G CA 0.014 45.116 45.100 0.004 0.000 0.641 60 G HN 0.393 nan 8.290 nan 0.000 0.530 61 E N -0.445 119.764 120.200 0.015 0.000 2.320 61 E HA 0.580 4.930 4.350 0.000 0.000 0.264 61 E C -0.420 176.182 176.600 0.004 0.000 0.923 61 E CA -1.038 55.369 56.400 0.012 0.000 0.796 61 E CB 1.797 31.523 29.700 0.043 0.000 1.262 61 E HN 0.158 nan 8.360 nan 0.000 0.428 62 K N 1.861 122.255 120.400 -0.009 0.000 2.211 62 K HA 0.205 4.525 4.320 0.000 0.000 0.275 62 K C -0.855 175.743 176.600 -0.004 0.000 1.024 62 K CA -0.450 55.830 56.287 -0.012 0.000 0.887 62 K CB 0.985 33.471 32.500 -0.023 0.000 1.084 62 K HN 0.324 nan 8.250 nan 0.000 0.463 63 K N 2.730 123.119 120.400 -0.018 0.000 2.159 63 K HA 0.477 4.797 4.320 0.000 0.000 0.266 63 K C -1.538 175.043 176.600 -0.030 0.000 0.975 63 K CA -0.607 55.653 56.287 -0.044 0.000 0.865 63 K CB 1.587 34.003 32.500 -0.139 0.000 1.087 63 K HN 0.639 nan 8.250 nan 0.000 0.446 64 A N 3.597 126.422 122.820 0.009 0.000 2.330 64 A HA 0.458 4.778 4.320 0.000 0.000 0.313 64 A C -1.214 176.404 177.584 0.055 0.000 1.124 64 A CA -0.757 51.303 52.037 0.039 0.000 0.774 64 A CB 1.453 20.496 19.000 0.071 0.000 1.198 64 A HN 0.467 nan 8.150 nan 0.000 0.465 65 V N 3.775 123.700 119.914 0.018 0.000 2.318 65 V HA 0.313 4.434 4.120 0.000 0.000 0.271 65 V C -0.237 175.882 176.094 0.041 0.000 1.030 65 V CA -0.364 61.942 62.300 0.009 0.000 0.844 65 V CB 1.019 32.827 31.823 -0.025 0.000 1.015 65 V HN 0.608 nan 8.190 nan 0.000 0.460 66 V N 5.930 125.895 119.914 0.085 0.000 2.370 66 V HA 0.468 4.588 4.120 0.000 0.000 0.283 66 V C 0.306 176.432 176.094 0.054 0.000 1.023 66 V CA -0.709 61.642 62.300 0.084 0.000 0.857 66 V CB 1.532 33.443 31.823 0.147 0.000 0.985 66 V HN 0.810 nan 8.190 nan 0.000 0.443 67 R N 4.676 125.196 120.500 0.033 0.000 2.229 67 R HA 0.595 4.935 4.340 0.000 0.000 0.328 67 R C -0.758 175.558 176.300 0.025 0.000 1.009 67 R CA -0.534 55.581 56.100 0.025 0.000 0.864 67 R CB 0.755 31.067 30.300 0.020 0.000 1.085 67 R HN 0.684 nan 8.270 nan 0.000 0.453 68 L N 2.394 123.633 121.223 0.025 0.000 2.456 68 L HA 0.297 4.637 4.340 0.000 0.000 0.257 68 L C 0.840 177.724 176.870 0.023 0.000 1.162 68 L CA -0.598 54.257 54.840 0.025 0.000 0.808 68 L CB 1.348 43.423 42.059 0.027 0.000 1.136 68 L HN 0.739 nan 8.230 nan 0.000 0.466 69 S N -0.660 115.054 115.700 0.022 0.000 2.608 69 S HA 0.072 4.542 4.470 0.000 0.000 0.261 69 S C 0.729 175.341 174.600 0.021 0.000 1.314 69 S CA -0.570 57.641 58.200 0.020 0.000 0.992 69 S CB 0.890 64.101 63.200 0.018 0.000 0.935 69 S HN 0.664 nan 8.310 nan 0.000 0.564 70 E N 0.517 120.729 120.200 0.018 0.000 2.267 70 E HA -0.161 4.189 4.350 0.000 0.000 0.197 70 E C 1.034 177.645 176.600 0.020 0.000 0.998 70 E CA 1.270 57.681 56.400 0.019 0.000 0.830 70 E CB -0.151 29.558 29.700 0.015 0.000 0.751 70 E HN 0.636 nan 8.360 nan 0.000 0.491 71 D N 1.019 121.431 120.400 0.020 0.000 2.144 71 D HA -0.075 4.565 4.640 0.000 0.000 0.200 71 D C 0.365 176.681 176.300 0.025 0.000 0.978 71 D CA 0.892 54.904 54.000 0.021 0.000 0.833 71 D CB -0.114 40.698 40.800 0.020 0.000 0.961 71 D HN 0.161 nan 8.370 nan 0.000 0.470 72 D N 0.933 121.350 120.400 0.029 0.000 2.294 72 D HA 0.158 4.798 4.640 0.000 0.000 0.250 72 D C -0.217 176.103 176.300 0.033 0.000 1.058 72 D CA -0.103 53.917 54.000 0.034 0.000 0.950 72 D CB 1.696 42.520 40.800 0.040 0.000 1.158 72 D HN -0.082 nan 8.370 nan 0.000 0.453 73 D N 0.118 120.539 120.400 0.035 0.000 2.471 73 D HA 0.286 4.926 4.640 0.000 0.000 0.245 73 D C 0.612 176.930 176.300 0.030 0.000 1.116 73 D CA -0.668 53.351 54.000 0.032 0.000 0.853 73 D CB 1.695 42.514 40.800 0.032 0.000 1.123 73 D HN 0.298 nan 8.370 nan 0.000 0.540 74 A N 4.157 126.989 122.820 0.020 0.000 1.903 74 A HA -0.286 4.034 4.320 0.000 0.000 0.219 74 A C 1.920 179.503 177.584 -0.002 0.000 1.191 74 A CA 1.742 53.781 52.037 0.003 0.000 0.638 74 A CB -0.435 18.559 19.000 -0.010 0.000 0.823 74 A HN 0.740 nan 8.150 nan 0.000 0.451 75 Q N -0.694 119.109 119.800 0.004 0.000 2.061 75 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 75 Q C 2.092 178.102 176.000 0.015 0.000 0.984 75 Q CA 1.828 57.632 55.803 0.002 0.000 0.846 75 Q CB -0.255 28.488 28.738 0.009 0.000 0.902 75 Q HN 0.793 nan 8.270 nan 0.000 0.421 76 E N -0.042 120.175 120.200 0.027 0.000 2.051 76 E HA -0.162 4.188 4.350 0.000 0.000 0.192 76 E C 2.174 178.808 176.600 0.057 0.000 0.991 76 E CA 1.400 57.823 56.400 0.038 0.000 0.799 76 E CB -0.031 29.693 29.700 0.039 0.000 0.748 76 E HN 0.141 nan 8.360 nan 0.000 0.449 77 V N 1.794 121.749 119.914 0.067 0.000 2.233 77 V HA -0.323 3.797 4.120 0.000 0.000 0.247 77 V C 2.459 178.627 176.094 0.124 0.000 1.050 77 V CA 2.050 64.421 62.300 0.118 0.000 1.010 77 V CB -1.004 30.882 31.823 0.105 0.000 0.637 77 V HN 0.329 nan 8.190 nan 0.000 0.444 78 A N 0.869 123.723 122.820 0.057 0.000 1.917 78 A HA -0.295 4.025 4.320 0.000 0.000 0.219 78 A C 2.586 180.202 177.584 0.053 0.000 1.182 78 A CA 2.894 54.954 52.037 0.037 0.000 0.633 78 A CB -1.057 17.925 19.000 -0.030 0.000 0.819 78 A HN 0.759 nan 8.150 nan 0.000 0.448 79 S N 1.093 116.817 115.700 0.040 0.000 2.402 79 S HA -0.259 4.211 4.470 0.000 0.000 0.233 79 S C 1.816 176.444 174.600 0.046 0.000 1.030 79 S CA 1.391 59.612 58.200 0.034 0.000 1.003 79 S CB -0.670 62.546 63.200 0.027 0.000 0.813 79 S HN 0.764 nan 8.310 nan 0.000 0.477 80 R N 1.882 122.422 120.500 0.066 0.000 2.346 80 R HA 0.273 4.613 4.340 0.000 0.000 0.199 80 R C 0.928 177.266 176.300 0.064 0.000 1.015 80 R CA 0.492 56.628 56.100 0.061 0.000 1.058 80 R CB -1.085 29.255 30.300 0.066 0.000 0.921 80 R HN 0.757 nan 8.270 nan 0.000 0.475 81 I N 0.000 120.616 120.570 0.076 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.346 61.300 0.076 0.000 0.000 81 I CB 0.000 38.078 38.000 0.131 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000