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 1chi_1_A DATA FIRST_RESID -5 DATA SEQUENCE TEFKAXGSAK KGATLFKTRC LQCHTVEKGG PHKVGPNLHG IFGRHSGQAE DATA SEQUENCE GYSYTDANIK KNVLWDENNM SEYLTNPXKY IPGTKMAYGG AKKEKDRNDL DATA SEQUENCE ITYLKKATE 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 -5 T HA 0.000 nan 4.350 nan 0.000 0.228 -5 T C 0.000 174.753 174.700 0.088 0.000 1.109 -5 T CA 0.000 62.156 62.100 0.093 0.000 1.349 -5 T CB 0.000 68.953 68.868 0.142 0.000 0.612 -4 E N -0.261 120.015 120.200 0.126 0.000 3.068 -4 E HA 0.456 4.823 4.350 0.029 0.000 0.156 -4 E C -1.612 175.094 176.600 0.178 0.000 0.914 -4 E CA -0.435 56.032 56.400 0.111 0.000 1.393 -4 E CB 0.774 30.529 29.700 0.091 0.000 1.016 -4 E HN 0.437 nan 8.360 nan 0.000 0.434 -3 F N 1.503 121.459 119.950 0.010 0.000 2.608 -3 F HA 0.492 5.033 4.527 0.024 0.000 0.309 -3 F C -1.878 173.919 175.800 -0.004 0.000 1.103 -3 F CA -0.616 57.387 58.000 0.006 0.000 0.954 -3 F CB 1.054 40.057 39.000 0.006 0.000 1.267 -3 F HN -0.239 nan 8.300 nan 0.000 0.444 -2 K N 4.635 124.357 120.400 -1.130 0.000 2.426 -2 K HA 0.862 5.199 4.320 0.029 0.000 0.251 -2 K C -0.891 175.020 176.600 -1.149 0.000 0.941 -2 K CA -0.913 54.877 56.287 -0.827 0.000 0.808 -2 K CB 2.079 34.349 32.500 -0.384 0.000 1.265 -2 K HN 0.751 nan 8.250 nan 0.000 0.432 2 S N 0.071 115.786 115.700 0.026 0.000 2.448 2 S HA 0.514 5.001 4.470 0.029 0.000 0.279 2 S C 1.474 176.119 174.600 0.074 0.000 1.195 2 S CA 0.732 58.955 58.200 0.037 0.000 1.051 2 S CB 0.910 64.126 63.200 0.027 0.000 0.948 2 S HN 1.697 nan 8.310 nan 0.000 0.493 3 A N 5.620 128.488 122.820 0.080 0.000 2.066 3 A HA 0.048 4.385 4.320 0.029 0.000 0.218 3 A C 2.123 179.810 177.584 0.170 0.000 1.157 3 A CA 0.969 53.093 52.037 0.145 0.000 0.670 3 A CB -0.296 18.765 19.000 0.102 0.000 0.804 3 A HN 0.878 nan 8.150 nan 0.000 0.453 4 K N -0.282 120.175 120.400 0.094 0.000 2.025 4 K HA -0.153 4.184 4.320 0.029 0.000 0.207 4 K C 2.167 178.786 176.600 0.030 0.000 1.049 4 K CA 1.695 58.020 56.287 0.064 0.000 0.933 4 K CB -0.099 32.425 32.500 0.039 0.000 0.714 4 K HN 0.366 nan 8.250 nan 0.000 0.438 5 K N 0.310 120.729 120.400 0.032 0.000 2.026 5 K HA -0.110 4.227 4.320 0.029 0.000 0.208 5 K C 1.987 178.589 176.600 0.003 0.000 1.048 5 K CA 1.768 58.064 56.287 0.015 0.000 0.929 5 K CB -0.609 31.904 32.500 0.023 0.000 0.713 5 K HN 0.220 nan 8.250 nan 0.000 0.439 6 G N -0.033 108.793 108.800 0.044 0.000 2.440 6 G HA2 -0.275 3.702 3.960 0.029 0.000 0.218 6 G HA3 -0.275 3.702 3.960 0.029 0.000 0.218 6 G C 1.616 176.399 174.900 -0.195 0.000 1.154 6 G CA 0.988 46.126 45.100 0.063 0.000 0.767 6 G HN 0.452 nan 8.290 nan 0.000 0.552 7 A N 0.587 123.209 122.820 -0.330 0.000 1.972 7 A HA -0.020 4.317 4.320 0.029 0.000 0.219 7 A C 2.579 179.921 177.584 -0.403 0.000 1.169 7 A CA 2.625 54.158 52.037 -0.840 0.000 0.635 7 A CB -0.802 18.013 19.000 -0.309 0.000 0.810 7 A HN 0.568 nan 8.150 nan 0.000 0.446 8 T N -3.521 110.925 114.554 -0.180 0.000 3.067 8 T HA 0.135 4.502 4.350 0.029 0.000 0.257 8 T C 1.526 176.187 174.700 -0.064 0.000 1.105 8 T CA 0.793 62.841 62.100 -0.087 0.000 1.104 8 T CB -0.181 68.661 68.868 -0.044 0.000 0.925 8 T HN 0.068 nan 8.240 nan 0.000 0.498 9 L N 0.153 121.336 121.223 -0.067 0.000 2.109 9 L HA 0.268 4.625 4.340 0.029 0.000 0.207 9 L C 2.098 178.938 176.870 -0.049 0.000 1.086 9 L CA 1.173 55.994 54.840 -0.032 0.000 0.760 9 L CB -1.096 40.964 42.059 0.002 0.000 0.910 9 L HN 0.294 nan 8.230 nan 0.000 0.437 10 F N 0.710 120.522 119.950 -0.229 0.000 2.051 10 F HA -0.256 4.287 4.527 0.027 0.000 0.296 10 F C 2.356 178.060 175.800 -0.161 0.000 1.122 10 F CA 1.740 59.607 58.000 -0.222 0.000 1.201 10 F CB -0.229 38.563 39.000 -0.347 0.000 0.978 10 F HN -0.030 nan 8.300 nan 0.000 0.472 11 K N -0.333 120.127 120.400 0.101 0.000 2.034 11 K HA -0.238 4.099 4.320 0.029 0.000 0.214 11 K C 2.014 178.566 176.600 -0.080 0.000 1.051 11 K CA 2.452 58.756 56.287 0.029 0.000 0.931 11 K CB -1.317 31.206 32.500 0.039 0.000 0.715 11 K HN 0.496 nan 8.250 nan 0.000 0.446 12 T N -0.885 113.626 114.554 -0.071 0.000 2.881 12 T HA -0.080 4.287 4.350 0.029 0.000 0.270 12 T C 1.927 176.563 174.700 -0.108 0.000 1.068 12 T CA 0.940 62.999 62.100 -0.068 0.000 1.131 12 T CB -0.009 68.838 68.868 -0.035 0.000 0.871 12 T HN 0.209 nan 8.240 nan 0.000 0.479 13 R N -1.231 119.154 120.500 -0.193 0.000 2.342 13 R HA 0.359 4.717 4.340 0.029 0.000 0.204 13 R C 1.927 177.938 176.300 -0.481 0.000 0.882 13 R CA 0.532 56.472 56.100 -0.267 0.000 1.041 13 R CB 0.235 30.373 30.300 -0.269 0.000 1.188 13 R HN 0.390 nan 8.270 nan 0.000 0.598 14 C N -0.166 118.718 119.300 -0.694 0.000 2.464 14 C HA 0.175 4.652 4.460 0.029 0.000 0.348 14 C C 2.158 176.671 174.990 -0.796 0.000 1.367 14 C CA -0.427 58.037 59.018 -0.922 0.000 2.012 14 C CB -0.575 26.169 27.740 -1.660 0.000 2.434 14 C HN 0.323 nan 8.230 nan 0.000 0.536 15 L N 2.040 122.769 121.223 -0.822 0.000 2.064 15 L HA -0.287 4.070 4.340 0.029 0.000 0.216 15 L C 2.685 179.485 176.870 -0.116 0.000 1.077 15 L CA 2.239 56.918 54.840 -0.269 0.000 0.766 15 L CB -0.799 41.227 42.059 -0.054 0.000 0.890 15 L HN 0.506 nan 8.230 nan 0.000 0.435 16 Q N -1.722 117.992 119.800 -0.144 0.000 2.248 16 Q HA -0.229 4.128 4.340 0.029 0.000 0.208 16 Q C 1.264 177.209 176.000 -0.092 0.000 0.984 16 Q CA 1.998 57.747 55.803 -0.090 0.000 0.875 16 Q CB -0.079 28.609 28.738 -0.083 0.000 0.910 16 Q HN 0.693 nan 8.270 nan 0.000 0.433 17 C N -0.027 119.191 119.300 -0.136 0.000 3.657 17 C HA 0.439 4.916 4.460 0.029 0.000 0.291 17 C C -0.281 174.532 174.990 -0.295 0.000 1.572 17 C CA -0.730 58.161 59.018 -0.212 0.000 1.818 17 C CB -0.305 27.265 27.740 -0.283 0.000 2.903 17 C HN 0.417 nan 8.230 nan 0.000 0.632 18 H N 0.217 119.254 119.070 -0.056 0.000 3.016 18 H HA 0.477 5.050 4.556 0.029 0.000 0.362 18 H C -0.614 174.858 175.328 0.241 0.000 1.233 18 H CA 0.184 56.275 56.048 0.072 0.000 1.124 18 H CB 2.125 31.931 29.762 0.074 0.000 1.850 18 H HN 0.219 nan 8.280 nan 0.000 0.549 19 T N -1.471 113.314 114.554 0.385 0.000 2.887 19 T HA 0.410 4.778 4.350 0.029 0.000 0.288 19 T C 0.911 175.730 174.700 0.199 0.000 1.021 19 T CA -0.600 61.661 62.100 0.268 0.000 1.000 19 T CB 1.435 70.395 68.868 0.154 0.000 1.034 19 T HN 0.379 nan 8.240 nan 0.000 0.467 20 V N -1.510 118.451 119.914 0.080 0.000 3.645 20 V HA 0.297 4.434 4.120 0.029 0.000 0.275 20 V C 0.807 176.951 176.094 0.083 0.000 1.356 20 V CA -0.184 62.105 62.300 -0.018 0.000 1.051 20 V CB -0.617 31.058 31.823 -0.246 0.000 0.828 20 V HN 0.982 nan 8.190 nan 0.000 0.441 21 E N 2.393 122.649 120.200 0.093 0.000 2.373 21 E HA 0.145 4.512 4.350 0.029 0.000 0.267 21 E C -0.109 176.493 176.600 0.004 0.000 1.032 21 E CA -0.732 55.721 56.400 0.088 0.000 0.889 21 E CB 1.266 30.980 29.700 0.024 0.000 0.984 21 E HN 0.366 nan 8.360 nan 0.000 0.425 22 K N 2.033 122.278 120.400 -0.258 0.000 2.402 22 K HA 0.164 4.501 4.320 0.029 0.000 0.285 22 K C 0.639 177.117 176.600 -0.205 0.000 1.054 22 K CA 0.470 56.461 56.287 -0.494 0.000 1.001 22 K CB -0.006 31.912 32.500 -0.970 0.000 0.946 22 K HN 0.813 nan 8.250 nan 0.000 0.473 23 G N 2.156 110.879 108.800 -0.128 0.000 2.159 23 G HA2 -0.168 3.809 3.960 0.029 0.000 0.227 23 G HA3 -0.168 3.809 3.960 0.029 0.000 0.227 23 G C 0.394 175.257 174.900 -0.061 0.000 0.986 23 G CA -0.210 44.838 45.100 -0.086 0.000 0.651 23 G HN 1.018 nan 8.290 nan 0.000 0.523 24 G N 0.540 109.314 108.800 -0.044 0.000 2.476 24 G HA2 0.677 4.654 3.960 0.029 0.000 0.269 24 G HA3 0.677 4.654 3.960 0.029 0.000 0.269 24 G C -1.740 173.131 174.900 -0.047 0.000 1.195 24 G CA -0.589 44.502 45.100 -0.014 0.000 0.843 24 G HN 0.268 nan 8.290 nan 0.000 0.545 25 P HA 0.196 nan 4.420 nan 0.000 0.281 25 P C -0.527 176.756 177.300 -0.027 0.000 1.249 25 P CA -0.473 62.582 63.100 -0.076 0.000 0.810 25 P CB 1.233 32.923 31.700 -0.018 0.000 1.008 26 H N 1.192 120.299 119.070 0.062 0.000 2.745 26 H HA 0.302 4.875 4.556 0.029 0.000 0.373 26 H C 0.800 176.164 175.328 0.062 0.000 1.226 26 H CA 0.385 56.479 56.048 0.076 0.000 1.435 26 H CB 0.884 30.763 29.762 0.195 0.000 1.461 26 H HN 0.447 nan 8.280 nan 0.000 0.616 27 K N -0.192 120.321 120.400 0.188 0.000 1.725 27 K HA 0.194 4.531 4.320 0.029 0.000 0.292 27 K C 1.543 178.188 176.600 0.075 0.000 0.876 27 K CA -0.557 55.780 56.287 0.083 0.000 0.564 27 K CB 0.465 32.976 32.500 0.019 0.000 3.053 27 K HN 0.122 nan 8.250 nan 0.000 1.082 28 V N 1.371 121.276 119.914 -0.016 0.000 2.332 28 V HA -0.133 4.004 4.120 0.029 0.000 0.248 28 V C 1.200 177.282 176.094 -0.019 0.000 1.055 28 V CA 2.055 64.346 62.300 -0.016 0.000 1.038 28 V CB -0.414 31.373 31.823 -0.060 0.000 0.651 28 V HN 0.696 nan 8.190 nan 0.000 0.450 29 G N -0.183 108.430 108.800 -0.312 0.000 2.491 29 G HA2 0.568 4.545 3.960 0.029 0.000 0.327 29 G HA3 0.568 4.545 3.960 0.029 0.000 0.327 29 G C -2.860 171.728 174.900 -0.521 0.000 1.189 29 G CA -1.221 43.462 45.100 -0.695 0.000 0.956 29 G HN 0.186 nan 8.290 nan 0.000 0.491 30 P HA 0.054 nan 4.420 nan 0.000 0.274 30 P C -0.246 177.135 177.300 0.135 0.000 1.237 30 P CA -0.617 62.137 63.100 -0.577 0.000 0.793 30 P CB 1.005 32.040 31.700 -1.108 0.000 0.977 31 N N 1.851 120.837 118.700 0.477 0.000 2.453 31 N HA 0.027 4.784 4.740 0.029 0.000 0.253 31 N C 0.319 175.926 175.510 0.162 0.000 1.252 31 N CA 0.028 53.236 53.050 0.263 0.000 0.917 31 N CB 0.348 38.930 38.487 0.159 0.000 1.117 31 N HN 0.346 nan 8.380 nan 0.000 0.442 32 L N 1.322 122.594 121.223 0.081 0.000 2.728 32 L HA 0.123 4.480 4.340 0.029 0.000 0.238 32 L C 0.517 177.343 176.870 -0.074 0.000 1.143 32 L CA -0.424 54.375 54.840 -0.069 0.000 0.937 32 L CB -0.602 41.346 42.059 -0.186 0.000 1.225 32 L HN 0.627 nan 8.230 nan 0.000 0.507 33 H N 0.827 119.874 119.070 -0.038 0.000 3.064 33 H HA 0.162 4.736 4.556 0.030 0.000 0.329 33 H C 1.261 176.567 175.328 -0.037 0.000 1.020 33 H CA 1.225 57.248 56.048 -0.042 0.000 1.402 33 H CB 0.598 30.346 29.762 -0.022 0.000 1.379 33 H HN 0.293 nan 8.280 nan 0.000 0.594 34 G N 4.235 112.824 108.800 -0.352 0.000 2.198 34 G HA2 -0.330 3.647 3.960 0.029 0.000 0.260 34 G HA3 -0.330 3.647 3.960 0.029 0.000 0.260 34 G C 1.023 175.856 174.900 -0.111 0.000 1.025 34 G CA 0.533 45.560 45.100 -0.122 0.000 0.769 34 G HN 0.671 nan 8.290 nan 0.000 0.507 35 I N -0.448 119.961 120.570 -0.269 0.000 2.315 35 I HA 0.238 4.425 4.170 0.029 0.000 0.248 35 I C 1.195 177.094 176.117 -0.364 0.000 1.117 35 I CA 0.430 61.493 61.300 -0.395 0.000 1.404 35 I CB -0.125 37.454 38.000 -0.702 0.000 1.071 35 I HN 0.200 nan 8.210 nan 0.000 0.419 36 F N 1.035 120.968 119.950 -0.028 0.000 2.443 36 F HA 0.441 4.983 4.527 0.025 0.000 0.353 36 F C 1.654 177.445 175.800 -0.015 0.000 1.101 36 F CA 0.272 58.269 58.000 -0.005 0.000 1.226 36 F CB 0.172 39.134 39.000 -0.064 0.000 1.140 36 F HN 0.163 nan 8.300 nan 0.000 0.557 37 G N 1.893 110.779 108.800 0.143 0.000 2.267 37 G HA2 -0.325 3.652 3.960 0.029 0.000 0.257 37 G HA3 -0.325 3.652 3.960 0.029 0.000 0.257 37 G C 0.478 175.348 174.900 -0.049 0.000 0.998 37 G CA 0.182 45.295 45.100 0.021 0.000 0.620 37 G HN 0.753 nan 8.290 nan 0.000 0.529 38 R N 0.483 120.977 120.500 -0.009 0.000 2.536 38 R HA 0.604 4.961 4.340 0.029 0.000 0.279 38 R C -0.234 176.036 176.300 -0.049 0.000 1.001 38 R CA -0.607 55.498 56.100 0.008 0.000 1.027 38 R CB 0.455 30.800 30.300 0.074 0.000 1.096 38 R HN 0.408 nan 8.270 nan 0.000 0.502 39 H N 0.331 119.396 119.070 -0.008 0.000 2.511 39 H HA 0.124 4.696 4.556 0.027 0.000 0.346 39 H C -0.023 175.276 175.328 -0.049 0.000 1.128 39 H CA 0.276 56.256 56.048 -0.113 0.000 1.342 39 H CB 1.344 31.033 29.762 -0.122 0.000 1.470 39 H HN 0.710 nan 8.280 nan 0.000 0.546 40 S N 1.555 117.247 115.700 -0.013 0.000 2.558 40 S HA 0.196 4.683 4.470 0.029 0.000 0.293 40 S C 1.383 175.871 174.600 -0.187 0.000 1.292 40 S CA -0.009 58.271 58.200 0.134 0.000 1.063 40 S CB 0.208 63.441 63.200 0.055 0.000 0.831 40 S HN 1.172 nan 8.310 nan 0.000 0.499 41 G N 2.036 110.469 108.800 -0.611 0.000 2.136 41 G HA2 -0.208 3.769 3.960 0.029 0.000 0.242 41 G HA3 -0.208 3.769 3.960 0.029 0.000 0.242 41 G C 0.501 174.976 174.900 -0.709 0.000 0.989 41 G CA 0.317 44.446 45.100 -1.617 0.000 0.682 41 G HN 0.686 nan 8.290 nan 0.000 0.522 42 Q N -0.771 118.943 119.800 -0.144 0.000 2.317 42 Q HA 0.462 4.819 4.340 0.029 0.000 0.220 42 Q C 1.473 177.610 176.000 0.228 0.000 0.873 42 Q CA 0.652 56.500 55.803 0.076 0.000 0.936 42 Q CB 0.653 29.434 28.738 0.073 0.000 1.105 42 Q HN 1.093 nan 8.270 nan 0.000 0.520 43 A N 2.708 125.748 122.820 0.366 0.000 2.540 43 A HA 0.076 4.413 4.320 0.029 0.000 0.239 43 A C 0.286 178.074 177.584 0.340 0.000 1.061 43 A CA 0.018 52.248 52.037 0.322 0.000 0.758 43 A CB -0.131 19.028 19.000 0.266 0.000 0.991 43 A HN 0.275 nan 8.150 nan 0.000 0.502 44 E N 1.820 122.199 120.200 0.298 0.000 2.249 44 E HA 0.497 4.864 4.350 0.029 0.000 0.280 44 E C 0.733 177.542 176.600 0.347 0.000 1.016 44 E CA -0.169 56.387 56.400 0.260 0.000 0.830 44 E CB 0.646 30.448 29.700 0.171 0.000 1.081 44 E HN 1.643 nan 8.360 nan 0.000 0.395 45 G N 2.526 111.483 108.800 0.262 0.000 2.176 45 G HA2 -0.302 3.675 3.960 0.029 0.000 0.232 45 G HA3 -0.302 3.675 3.960 0.029 0.000 0.232 45 G C -0.670 174.363 174.900 0.221 0.000 0.986 45 G CA 0.228 45.474 45.100 0.243 0.000 0.643 45 G HN 0.587 nan 8.290 nan 0.000 0.522 46 Y N 1.333 121.608 120.300 -0.040 0.000 2.360 46 Y HA 0.665 5.233 4.550 0.029 0.000 0.337 46 Y C 0.395 176.196 175.900 -0.165 0.000 1.039 46 Y CA -0.425 57.468 58.100 -0.345 0.000 1.109 46 Y CB 2.104 40.005 38.460 -0.931 0.000 1.201 46 Y HN 0.090 nan 8.280 nan 0.000 0.458 47 S N 6.109 121.336 115.700 -0.789 0.000 2.473 47 S HA 0.346 4.833 4.470 0.029 0.000 0.312 47 S C -1.167 173.235 174.600 -0.329 0.000 1.087 47 S CA -0.327 57.599 58.200 -0.457 0.000 1.077 47 S CB -0.778 62.163 63.200 -0.432 0.000 1.065 47 S HN 0.537 nan 8.310 nan 0.000 0.510 48 Y N 1.766 122.110 120.300 0.073 0.000 2.392 48 Y HA 0.395 4.962 4.550 0.029 0.000 0.323 48 Y C 1.557 177.517 175.900 0.099 0.000 1.291 48 Y CA -0.958 57.268 58.100 0.209 0.000 1.345 48 Y CB 0.316 38.912 38.460 0.227 0.000 1.320 48 Y HN 0.522 nan 8.280 nan 0.000 0.518 49 T N -2.787 111.952 114.554 0.308 0.000 2.766 49 T HA 0.059 4.426 4.350 0.029 0.000 0.295 49 T C 0.523 175.309 174.700 0.143 0.000 1.024 49 T CA -0.495 61.711 62.100 0.177 0.000 1.018 49 T CB 0.589 69.552 68.868 0.158 0.000 1.002 49 T HN 0.549 nan 8.240 nan 0.000 0.532 50 D N 0.496 120.949 120.400 0.090 0.000 2.178 50 D HA 0.024 4.682 4.640 0.029 0.000 0.202 50 D C 2.310 178.639 176.300 0.047 0.000 0.974 50 D CA 1.400 55.433 54.000 0.055 0.000 0.841 50 D CB -0.732 40.090 40.800 0.036 0.000 0.953 50 D HN 0.719 nan 8.370 nan 0.000 0.478 51 A N 1.186 124.048 122.820 0.069 0.000 1.865 51 A HA -0.254 4.084 4.320 0.029 0.000 0.217 51 A C 2.068 179.692 177.584 0.065 0.000 1.191 51 A CA 1.791 53.869 52.037 0.068 0.000 0.623 51 A CB -0.758 18.304 19.000 0.102 0.000 0.826 51 A HN 0.235 nan 8.150 nan 0.000 0.444 52 N N 0.285 119.050 118.700 0.109 0.000 2.120 52 N HA -0.130 4.627 4.740 0.029 0.000 0.188 52 N C 1.784 177.270 175.510 -0.040 0.000 1.024 52 N CA 1.787 54.895 53.050 0.096 0.000 0.852 52 N CB -0.286 38.333 38.487 0.219 0.000 1.003 52 N HN 0.555 nan 8.380 nan 0.000 0.424 53 I N 1.260 121.790 120.570 -0.068 0.000 2.099 53 I HA -0.260 3.927 4.170 0.029 0.000 0.239 53 I C 2.179 178.239 176.117 -0.095 0.000 1.066 53 I CA 1.130 62.354 61.300 -0.128 0.000 1.324 53 I CB -0.324 37.624 38.000 -0.087 0.000 1.037 53 I HN 0.075 nan 8.210 nan 0.000 0.401 54 K N 0.715 121.080 120.400 -0.058 0.000 2.209 54 K HA -0.157 4.180 4.320 0.029 0.000 0.204 54 K C 1.968 178.523 176.600 -0.074 0.000 1.048 54 K CA 0.911 57.163 56.287 -0.058 0.000 0.940 54 K CB -0.414 32.065 32.500 -0.035 0.000 0.729 54 K HN 0.197 nan 8.250 nan 0.000 0.451 55 K N 1.170 121.522 120.400 -0.080 0.000 2.147 55 K HA -0.116 4.222 4.320 0.029 0.000 0.205 55 K C 0.445 176.968 176.600 -0.129 0.000 1.049 55 K CA 0.290 56.510 56.287 -0.112 0.000 0.936 55 K CB -0.476 31.954 32.500 -0.116 0.000 0.722 55 K HN 0.368 nan 8.250 nan 0.000 0.446 56 N N 0.597 119.224 118.700 -0.122 0.000 2.716 56 N HA -0.185 4.572 4.740 0.029 0.000 0.250 56 N C -0.903 174.566 175.510 -0.069 0.000 1.033 56 N CA 0.008 52.997 53.050 -0.101 0.000 0.727 56 N CB -0.670 37.740 38.487 -0.129 0.000 0.950 56 N HN -0.149 nan 8.380 nan 0.000 0.541 57 V N 1.397 121.153 119.914 -0.264 0.000 2.788 57 V HA -0.013 4.125 4.120 0.029 0.000 0.307 57 V C 0.970 176.677 176.094 -0.644 0.000 1.069 57 V CA 0.463 62.434 62.300 -0.549 0.000 1.173 57 V CB 1.350 32.543 31.823 -1.049 0.000 0.925 57 V HN 0.248 nan 8.190 nan 0.000 0.492 58 L N 5.266 126.127 121.223 -0.605 0.000 2.276 58 L HA 0.418 4.775 4.340 0.029 0.000 0.286 58 L C -0.825 175.736 176.870 -0.516 0.000 1.024 58 L CA -0.491 53.942 54.840 -0.679 0.000 0.826 58 L CB 0.769 42.474 42.059 -0.590 0.000 1.211 58 L HN 0.721 nan 8.230 nan 0.000 0.422 59 W N 4.907 126.096 121.300 -0.186 0.000 2.485 59 W HA 0.222 4.901 4.660 0.032 0.000 0.315 59 W C 0.121 176.667 176.519 0.044 0.000 1.304 59 W CA -0.521 56.752 57.345 -0.120 0.000 1.345 59 W CB 0.523 29.823 29.460 -0.266 0.000 1.368 59 W HN 0.522 nan 8.180 nan 0.000 0.497 60 D N -0.006 120.593 120.400 0.333 0.000 2.490 60 D HA 0.157 4.814 4.640 0.029 0.000 0.232 60 D C 1.095 177.511 176.300 0.192 0.000 1.053 60 D CA -0.758 53.391 54.000 0.249 0.000 0.914 60 D CB 0.919 41.757 40.800 0.062 0.000 1.431 60 D HN 0.552 nan 8.370 nan 0.000 0.483 61 E N 1.170 121.297 120.200 -0.121 0.000 2.136 61 E HA -0.407 3.960 4.350 0.029 0.000 0.202 61 E C 0.772 177.154 176.600 -0.363 0.000 1.019 61 E CA 1.495 57.603 56.400 -0.487 0.000 0.819 61 E CB -0.420 28.714 29.700 -0.944 0.000 0.739 61 E HN 0.380 nan 8.360 nan 0.000 0.458 62 N N 0.814 119.417 118.700 -0.163 0.000 2.135 62 N HA -0.114 4.643 4.740 0.029 0.000 0.186 62 N C 1.628 177.167 175.510 0.049 0.000 1.027 62 N CA 1.089 54.130 53.050 -0.015 0.000 0.849 62 N CB -0.677 37.828 38.487 0.030 0.000 1.002 62 N HN 0.239 nan 8.380 nan 0.000 0.425 63 N N 0.891 119.638 118.700 0.078 0.000 2.069 63 N HA -0.140 4.617 4.740 0.029 0.000 0.191 63 N C 1.655 177.257 175.510 0.153 0.000 1.031 63 N CA 0.889 53.995 53.050 0.093 0.000 0.852 63 N CB -0.157 38.386 38.487 0.092 0.000 1.018 63 N HN 0.135 nan 8.380 nan 0.000 0.423 64 M N 0.508 120.279 119.600 0.286 0.000 2.149 64 M HA -0.083 4.414 4.480 0.029 0.000 0.261 64 M C 2.218 178.612 176.300 0.157 0.000 1.064 64 M CA 1.286 56.751 55.300 0.275 0.000 1.102 64 M CB -0.631 32.127 32.600 0.263 0.000 1.369 64 M HN 0.007 nan 8.290 nan 0.000 0.408 65 S N -0.445 115.317 115.700 0.103 0.000 2.355 65 S HA -0.147 4.340 4.470 0.029 0.000 0.222 65 S C 1.802 176.445 174.600 0.071 0.000 1.031 65 S CA 1.690 59.958 58.200 0.112 0.000 0.993 65 S CB -0.262 63.037 63.200 0.165 0.000 0.859 65 S HN 0.665 nan 8.310 nan 0.000 0.453 66 E N -0.616 119.599 120.200 0.026 0.000 2.051 66 E HA -0.154 4.214 4.350 0.029 0.000 0.192 66 E C 1.876 178.417 176.600 -0.097 0.000 0.991 66 E CA 1.508 57.895 56.400 -0.022 0.000 0.799 66 E CB -0.347 29.342 29.700 -0.018 0.000 0.748 66 E HN 0.713 nan 8.360 nan 0.000 0.449 67 Y N 1.496 121.564 120.300 -0.387 0.000 2.097 67 Y HA -0.229 4.335 4.550 0.023 0.000 0.282 67 Y C 1.862 177.754 175.900 -0.012 0.000 1.152 67 Y CA 1.534 59.469 58.100 -0.274 0.000 1.136 67 Y CB -0.368 38.022 38.460 -0.117 0.000 0.975 67 Y HN -0.037 nan 8.280 nan 0.000 0.498 68 L N -0.289 120.885 121.223 -0.081 0.000 2.349 68 L HA -0.239 4.118 4.340 0.029 0.000 0.220 68 L C 2.071 178.930 176.870 -0.019 0.000 1.130 68 L CA 1.614 56.411 54.840 -0.071 0.000 0.791 68 L CB -0.885 41.199 42.059 0.041 0.000 0.918 68 L HN 0.345 nan 8.230 nan 0.000 0.444 69 T N -1.352 113.191 114.554 -0.018 0.000 2.812 69 T HA -0.074 4.293 4.350 0.029 0.000 0.264 69 T C 1.005 175.681 174.700 -0.040 0.000 1.042 69 T CA 0.906 63.005 62.100 -0.003 0.000 1.140 69 T CB -0.017 68.869 68.868 0.029 0.000 0.870 69 T HN 0.162 nan 8.240 nan 0.000 0.445 70 N N 1.038 119.711 118.700 -0.044 0.000 3.151 70 N HA 0.229 4.986 4.740 0.029 0.000 0.219 70 N C -3.199 172.305 175.510 -0.010 0.000 1.434 70 N CA -0.873 52.153 53.050 -0.040 0.000 0.767 70 N CB 1.694 40.190 38.487 0.015 0.000 1.564 70 N HN 0.010 nan 8.380 nan 0.000 0.612 74 Y N 1.422 121.803 120.300 0.134 0.000 2.207 74 Y HA 0.256 4.815 4.550 0.014 0.000 0.287 74 Y C 0.247 176.259 175.900 0.187 0.000 1.156 74 Y CA 2.149 60.360 58.100 0.184 0.000 1.182 74 Y CB 0.356 38.998 38.460 0.304 0.000 0.979 74 Y HN 0.091 nan 8.280 nan 0.000 0.521 75 I N 2.262 123.006 120.570 0.291 0.000 2.796 75 I HA 0.243 4.430 4.170 0.029 0.000 0.279 75 I C -2.634 173.588 176.117 0.176 0.000 1.289 75 I CA -1.995 59.423 61.300 0.197 0.000 1.021 75 I CB 1.166 39.368 38.000 0.337 0.000 1.414 75 I HN -0.125 nan 8.210 nan 0.000 0.562 76 P HA 0.159 nan 4.420 nan 0.000 0.267 76 P C 0.973 178.322 177.300 0.082 0.000 1.205 76 P CA 0.767 63.918 63.100 0.086 0.000 0.765 76 P CB 1.173 32.904 31.700 0.051 0.000 0.828 77 G N 1.150 110.003 108.800 0.088 0.000 2.176 77 G HA2 -0.216 3.761 3.960 0.029 0.000 0.232 77 G HA3 -0.216 3.761 3.960 0.029 0.000 0.232 77 G C 0.403 175.371 174.900 0.114 0.000 0.986 77 G CA 0.177 45.326 45.100 0.082 0.000 0.643 77 G HN 0.825 nan 8.290 nan 0.000 0.522 78 T N 0.731 115.376 114.554 0.152 0.000 2.926 78 T HA 0.431 4.798 4.350 0.029 0.000 0.307 78 T C 1.563 176.363 174.700 0.167 0.000 1.059 78 T CA 0.958 63.178 62.100 0.200 0.000 1.122 78 T CB 0.615 69.661 68.868 0.296 0.000 0.972 78 T HN 0.567 nan 8.240 nan 0.000 0.545 79 K N 4.585 125.086 120.400 0.168 0.000 2.387 79 K HA 0.166 4.503 4.320 0.029 0.000 0.198 79 K C 0.739 177.418 176.600 0.131 0.000 1.022 79 K CA -0.316 56.048 56.287 0.129 0.000 1.128 79 K CB -0.034 32.533 32.500 0.112 0.000 0.853 79 K HN 0.640 nan 8.250 nan 0.000 0.523 80 M N 1.897 121.601 119.600 0.174 0.000 2.194 80 M HA 0.182 4.680 4.480 0.029 0.000 0.347 80 M C -0.272 176.109 176.300 0.134 0.000 1.439 80 M CA 0.067 55.467 55.300 0.167 0.000 1.131 80 M CB 1.073 33.823 32.600 0.250 0.000 1.733 80 M HN 0.199 nan 8.290 nan 0.000 0.467 81 A N 6.101 128.986 122.820 0.108 0.000 3.202 81 A HA 0.215 4.552 4.320 0.029 0.000 0.258 81 A C -1.134 176.526 177.584 0.126 0.000 1.572 81 A CA -0.342 51.745 52.037 0.084 0.000 1.241 81 A CB -0.699 18.334 19.000 0.055 0.000 1.127 81 A HN 0.838 nan 8.150 nan 0.000 0.648 82 Y N -0.483 119.803 120.300 -0.024 0.000 2.376 82 Y HA 0.524 5.090 4.550 0.027 0.000 0.340 82 Y C 1.051 176.917 175.900 -0.058 0.000 0.965 82 Y CA -0.651 57.419 58.100 -0.050 0.000 1.078 82 Y CB 1.463 39.882 38.460 -0.068 0.000 1.193 82 Y HN 0.213 nan 8.280 nan 0.000 0.452 83 G N 2.740 111.137 108.800 -0.671 0.000 2.418 83 G HA2 0.307 4.284 3.960 0.029 0.000 0.217 83 G HA3 0.307 4.284 3.960 0.029 0.000 0.217 83 G C 0.450 175.014 174.900 -0.560 0.000 1.158 83 G CA 0.699 45.494 45.100 -0.508 0.000 0.771 83 G HN 1.574 nan 8.290 nan 0.000 0.545 84 G N -2.444 105.759 108.800 -0.995 0.000 2.334 84 G HA2 0.518 4.495 3.960 0.029 0.000 0.566 84 G HA3 0.518 4.495 3.960 0.029 0.000 0.566 84 G C -0.786 173.964 174.900 -0.251 0.000 1.413 84 G CA -0.205 44.631 45.100 -0.440 0.000 0.993 84 G HN 1.184 nan 8.290 nan 0.000 0.642 85 A N 0.953 123.785 122.820 0.021 0.000 2.690 85 A HA 0.640 4.977 4.320 0.029 0.000 0.342 85 A C 1.329 178.934 177.584 0.035 0.000 1.410 85 A CA -0.130 51.959 52.037 0.087 0.000 0.958 85 A CB 0.358 19.452 19.000 0.157 0.000 1.153 85 A HN 0.575 nan 8.150 nan 0.000 0.497 86 K N 0.985 121.387 120.400 0.004 0.000 2.103 86 K HA -0.099 4.238 4.320 0.029 0.000 0.207 86 K C 0.154 176.766 176.600 0.019 0.000 1.048 86 K CA 1.226 57.514 56.287 0.002 0.000 0.930 86 K CB -0.289 32.204 32.500 -0.013 0.000 0.716 86 K HN 0.452 nan 8.250 nan 0.000 0.444 87 K N 1.812 122.228 120.400 0.026 0.000 2.284 87 K HA 0.053 4.391 4.320 0.029 0.000 0.287 87 K C 0.958 177.582 176.600 0.041 0.000 1.081 87 K CA 0.022 56.326 56.287 0.029 0.000 0.910 87 K CB 1.105 33.620 32.500 0.026 0.000 1.088 87 K HN 0.083 nan 8.250 nan 0.000 0.478 88 E N 3.303 123.525 120.200 0.036 0.000 2.086 88 E HA -0.356 4.011 4.350 0.029 0.000 0.200 88 E C 1.236 177.855 176.600 0.032 0.000 1.012 88 E CA 1.990 58.414 56.400 0.041 0.000 0.812 88 E CB 0.207 29.921 29.700 0.022 0.000 0.743 88 E HN 0.569 nan 8.360 nan 0.000 0.453 89 K N 0.162 120.571 120.400 0.014 0.000 2.097 89 K HA -0.175 4.163 4.320 0.029 0.000 0.206 89 K C 1.643 178.261 176.600 0.030 0.000 1.049 89 K CA 1.809 58.099 56.287 0.004 0.000 0.933 89 K CB -0.069 32.429 32.500 -0.004 0.000 0.717 89 K HN 0.008 nan 8.250 nan 0.000 0.442 90 D N 1.126 121.552 120.400 0.043 0.000 2.092 90 D HA -0.117 4.540 4.640 0.029 0.000 0.193 90 D C 2.128 178.482 176.300 0.090 0.000 0.994 90 D CA 1.257 55.293 54.000 0.059 0.000 0.828 90 D CB -0.166 40.670 40.800 0.059 0.000 0.963 90 D HN 0.273 nan 8.370 nan 0.000 0.450 91 R N 0.433 120.998 120.500 0.107 0.000 2.083 91 R HA -0.107 4.250 4.340 0.029 0.000 0.237 91 R C 2.027 178.462 176.300 0.225 0.000 1.137 91 R CA 1.022 57.213 56.100 0.153 0.000 0.951 91 R CB -0.361 30.031 30.300 0.153 0.000 0.851 91 R HN 0.193 nan 8.270 nan 0.000 0.434 92 N N 1.004 119.823 118.700 0.199 0.000 2.036 92 N HA -0.184 4.573 4.740 0.029 0.000 0.195 92 N C 1.352 176.991 175.510 0.215 0.000 1.037 92 N CA 1.570 54.743 53.050 0.204 0.000 0.855 92 N CB -0.650 37.774 38.487 -0.104 0.000 1.033 92 N HN 0.179 nan 8.380 nan 0.000 0.423 93 D N 0.957 121.430 120.400 0.122 0.000 2.106 93 D HA -0.148 4.509 4.640 0.029 0.000 0.191 93 D C 2.145 178.554 176.300 0.182 0.000 0.997 93 D CA 0.504 54.576 54.000 0.120 0.000 0.834 93 D CB -0.526 40.319 40.800 0.075 0.000 0.956 93 D HN 0.171 nan 8.370 nan 0.000 0.448 94 L N 0.465 121.797 121.223 0.183 0.000 2.012 94 L HA -0.195 4.162 4.340 0.029 0.000 0.210 94 L C 2.415 179.438 176.870 0.255 0.000 1.073 94 L CA 1.205 56.178 54.840 0.222 0.000 0.748 94 L CB -0.267 41.895 42.059 0.172 0.000 0.891 94 L HN 0.052 nan 8.230 nan 0.000 0.431 95 I N -1.030 119.676 120.570 0.227 0.000 2.493 95 I HA -0.237 3.950 4.170 0.029 0.000 0.254 95 I C 2.342 178.502 176.117 0.070 0.000 1.160 95 I CA 1.067 62.445 61.300 0.130 0.000 1.445 95 I CB -0.432 37.564 38.000 -0.008 0.000 1.086 95 I HN 0.228 nan 8.210 nan 0.000 0.433 96 T N 0.083 114.759 114.554 0.203 0.000 2.708 96 T HA -0.252 4.115 4.350 0.029 0.000 0.266 96 T C 1.788 176.516 174.700 0.046 0.000 1.037 96 T CA 1.656 63.836 62.100 0.133 0.000 1.146 96 T CB -0.494 68.461 68.868 0.145 0.000 0.865 96 T HN 0.343 nan 8.240 nan 0.000 0.435 97 Y N 1.977 122.293 120.300 0.026 0.000 2.070 97 Y HA -0.136 4.430 4.550 0.028 0.000 0.280 97 Y C 2.101 177.976 175.900 -0.041 0.000 1.148 97 Y CA 1.187 59.279 58.100 -0.013 0.000 1.125 97 Y CB -0.667 37.793 38.460 -0.001 0.000 0.975 97 Y HN 0.095 nan 8.280 nan 0.000 0.492 98 L N 0.537 121.701 121.223 -0.099 0.000 1.989 98 L HA -0.294 4.063 4.340 0.029 0.000 0.211 98 L C 2.645 179.473 176.870 -0.069 0.000 1.071 98 L CA 2.163 56.949 54.840 -0.089 0.000 0.749 98 L CB -0.923 41.276 42.059 0.233 0.000 0.890 98 L HN 0.263 nan 8.230 nan 0.000 0.431 99 K N 0.430 120.714 120.400 -0.193 0.000 2.066 99 K HA -0.295 4.042 4.320 0.029 0.000 0.221 99 K C 2.171 178.618 176.600 -0.254 0.000 1.056 99 K CA 2.033 58.048 56.287 -0.453 0.000 0.950 99 K CB -0.059 32.203 32.500 -0.397 0.000 0.726 99 K HN 0.169 nan 8.250 nan 0.000 0.456 100 K N -0.613 119.639 120.400 -0.247 0.000 2.062 100 K HA -0.040 4.297 4.320 0.029 0.000 0.205 100 K C 1.995 178.438 176.600 -0.262 0.000 1.051 100 K CA 1.267 57.419 56.287 -0.225 0.000 0.941 100 K CB -0.035 32.348 32.500 -0.196 0.000 0.719 100 K HN 0.360 nan 8.250 nan 0.000 0.440 101 A N 1.014 123.578 122.820 -0.426 0.000 2.267 101 A HA -0.015 4.322 4.320 0.029 0.000 0.213 101 A C 1.695 179.115 177.584 -0.273 0.000 1.192 101 A CA 0.856 52.674 52.037 -0.365 0.000 0.851 101 A CB -0.287 18.383 19.000 -0.550 0.000 0.881 101 A HN 0.365 nan 8.150 nan 0.000 0.494 102 T N -2.523 111.846 114.554 -0.309 0.000 3.129 102 T HA 0.145 4.512 4.350 0.029 0.000 0.251 102 T C 0.533 174.772 174.700 -0.768 0.000 1.117 102 T CA -0.056 61.778 62.100 -0.443 0.000 1.034 102 T CB 0.146 68.856 68.868 -0.263 0.000 0.968 102 T HN 0.249 nan 8.240 nan 0.000 0.526 103 E N 0.000 119.965 120.200 -0.392 0.000 2.725 103 E HA 0.000 4.367 4.350 0.029 0.000 0.291 103 E CA 0.000 56.287 56.400 -0.189 0.000 0.976 103 E CB 0.000 29.650 29.700 -0.083 0.000 0.812 103 E HN 0.000 nan 8.360 nan 0.000 0.440