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 2if5_1_A DATA FIRST_RESID 8 DATA SEQUENCE IGIPFPDHSS DILSGLNEQR TQGLLCDVVI LVEGREFPTH RSVLAACSQY DATA SEQUENCE FKKLFTSXXX XXQQNVYEID FVSAEALTAL MDFAYTATLT VSTANVGDIL DATA SEQUENCE SAARLLEIPA VSHVCADLLD 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 8 I HA 0.000 nan 4.170 nan 0.000 0.288 8 I C 0.000 176.127 176.117 0.016 0.000 1.063 8 I CA 0.000 61.306 61.300 0.011 0.000 1.566 8 I CB 0.000 38.003 38.000 0.005 0.000 1.214 9 G N 7.793 116.605 108.800 0.019 0.000 2.272 9 G HA2 0.307 4.267 3.960 0.001 0.000 0.274 9 G HA3 0.307 4.267 3.960 0.001 0.000 0.274 9 G C 0.063 174.982 174.900 0.031 0.000 1.136 9 G CA -0.125 44.995 45.100 0.034 0.000 1.098 9 G HN 0.610 nan 8.290 nan 0.000 0.425 10 I N 5.146 125.748 120.570 0.053 0.000 2.517 10 I HA 0.112 4.283 4.170 0.001 0.000 0.285 10 I C -1.482 174.649 176.117 0.023 0.000 1.106 10 I CA -1.380 59.918 61.300 -0.004 0.000 1.402 10 I CB 1.040 39.035 38.000 -0.009 0.000 1.399 10 I HN 0.338 nan 8.210 nan 0.000 0.535 11 P HA 0.304 nan 4.420 nan 0.000 0.290 11 P C -1.028 176.179 177.300 -0.156 0.000 1.276 11 P CA -0.315 62.782 63.100 -0.004 0.000 0.808 11 P CB 0.632 32.318 31.700 -0.023 0.000 0.966 12 F N 3.539 123.486 119.950 -0.004 0.000 2.363 12 F HA 0.302 4.829 4.527 0.001 0.000 0.366 12 F C -1.321 174.510 175.800 0.052 0.000 1.083 12 F CA -1.927 56.084 58.000 0.019 0.000 1.176 12 F CB 1.102 40.106 39.000 0.006 0.000 1.432 12 F HN 0.235 nan 8.300 nan 0.000 0.482 13 P HA -0.110 nan 4.420 nan 0.000 0.230 13 P C 0.899 178.265 177.300 0.110 0.000 1.158 13 P CA 1.061 64.219 63.100 0.097 0.000 0.769 13 P CB 0.383 32.108 31.700 0.041 0.000 0.807 14 D N -2.436 118.052 120.400 0.147 0.000 2.379 14 D HA -0.060 4.581 4.640 0.001 0.000 0.208 14 D C 1.689 178.064 176.300 0.125 0.000 1.065 14 D CA 0.147 54.215 54.000 0.114 0.000 0.848 14 D CB -0.240 40.620 40.800 0.100 0.000 0.949 14 D HN 0.099 nan 8.370 nan 0.000 0.509 15 H N -0.049 119.080 119.070 0.098 0.000 2.321 15 H HA -0.118 4.438 4.556 0.001 0.000 0.300 15 H C 2.037 177.366 175.328 0.002 0.000 1.087 15 H CA 2.587 58.661 56.048 0.044 0.000 1.319 15 H CB -0.101 29.676 29.762 0.024 0.000 1.379 15 H HN 0.084 nan 8.280 nan 0.000 0.501 16 S N -0.619 115.041 115.700 -0.066 0.000 2.382 16 S HA -0.194 4.277 4.470 0.001 0.000 0.228 16 S C 2.347 176.852 174.600 -0.158 0.000 1.027 16 S CA 1.200 59.309 58.200 -0.152 0.000 0.991 16 S CB -0.710 62.466 63.200 -0.039 0.000 0.823 16 S HN 0.611 nan 8.310 nan 0.000 0.469 17 S N 1.879 117.525 115.700 -0.091 0.000 2.406 17 S HA -0.073 4.398 4.470 0.001 0.000 0.228 17 S C 1.437 175.982 174.600 -0.091 0.000 1.020 17 S CA 0.906 59.062 58.200 -0.075 0.000 0.965 17 S CB -0.608 62.574 63.200 -0.030 0.000 0.798 17 S HN 0.407 nan 8.310 nan 0.000 0.488 18 D N 1.889 122.225 120.400 -0.107 0.000 2.117 18 D HA 0.005 4.646 4.640 0.001 0.000 0.198 18 D C 1.993 178.195 176.300 -0.163 0.000 0.982 18 D CA 0.746 54.683 54.000 -0.105 0.000 0.828 18 D CB -0.269 40.490 40.800 -0.067 0.000 0.967 18 D HN 0.292 nan 8.370 nan 0.000 0.464 19 I N 0.710 121.101 120.570 -0.299 0.000 2.163 19 I HA -0.224 3.947 4.170 0.001 0.000 0.243 19 I C 2.465 178.477 176.117 -0.174 0.000 1.085 19 I CA 0.733 61.868 61.300 -0.275 0.000 1.347 19 I CB -0.899 36.877 38.000 -0.373 0.000 1.044 19 I HN 0.066 nan 8.210 nan 0.000 0.408 20 L N 0.335 121.462 121.223 -0.160 0.000 2.046 20 L HA -0.170 4.171 4.340 0.001 0.000 0.208 20 L C 2.781 179.623 176.870 -0.048 0.000 1.077 20 L CA 1.747 56.513 54.840 -0.124 0.000 0.747 20 L CB -0.714 41.265 42.059 -0.133 0.000 0.896 20 L HN 0.127 nan 8.230 nan 0.000 0.432 21 S N -0.747 114.925 115.700 -0.046 0.000 2.370 21 S HA -0.171 4.300 4.470 0.001 0.000 0.226 21 S C 2.020 176.618 174.600 -0.003 0.000 1.033 21 S CA 1.394 59.586 58.200 -0.013 0.000 1.011 21 S CB -0.765 62.422 63.200 -0.021 0.000 0.852 21 S HN 0.662 nan 8.310 nan 0.000 0.457 22 G N 1.101 109.884 108.800 -0.029 0.000 2.408 22 G HA2 -0.082 3.879 3.960 0.001 0.000 0.217 22 G HA3 -0.082 3.879 3.960 0.001 0.000 0.217 22 G C 1.394 176.295 174.900 0.003 0.000 1.150 22 G CA 0.784 45.872 45.100 -0.020 0.000 0.776 22 G HN 0.521 nan 8.290 nan 0.000 0.542 23 L N 0.215 121.432 121.223 -0.010 0.000 2.093 23 L HA -0.050 4.291 4.340 0.001 0.000 0.208 23 L C 2.635 179.644 176.870 0.231 0.000 1.085 23 L CA 0.998 55.850 54.840 0.020 0.000 0.755 23 L CB -0.458 41.523 42.059 -0.131 0.000 0.904 23 L HN 0.291 nan 8.230 nan 0.000 0.435 24 N N 0.196 119.031 118.700 0.225 0.000 2.120 24 N HA -0.222 4.519 4.740 0.001 0.000 0.188 24 N C 1.727 177.253 175.510 0.026 0.000 1.024 24 N CA 1.212 54.347 53.050 0.141 0.000 0.852 24 N CB 0.144 38.705 38.487 0.122 0.000 1.003 24 N HN 0.407 nan 8.380 nan 0.000 0.424 25 E N 0.571 120.791 120.200 0.033 0.000 2.049 25 E HA -0.253 4.098 4.350 0.001 0.000 0.198 25 E C 2.161 178.771 176.600 0.017 0.000 1.007 25 E CA 1.381 57.789 56.400 0.013 0.000 0.809 25 E CB -0.075 29.633 29.700 0.013 0.000 0.749 25 E HN 0.458 nan 8.360 nan 0.000 0.450 26 Q N 0.169 120.006 119.800 0.063 0.000 2.045 26 Q HA -0.250 4.091 4.340 0.001 0.000 0.206 26 Q C 2.318 178.342 176.000 0.040 0.000 0.991 26 Q CA 1.678 57.538 55.803 0.095 0.000 0.851 26 Q CB -0.234 28.645 28.738 0.235 0.000 0.911 26 Q HN 0.154 nan 8.270 nan 0.000 0.418 27 R N -0.043 120.476 120.500 0.031 0.000 2.080 27 R HA -0.150 4.191 4.340 0.001 0.000 0.236 27 R C 2.217 178.428 176.300 -0.148 0.000 1.137 27 R CA 1.924 57.927 56.100 -0.163 0.000 0.943 27 R CB -0.341 29.665 30.300 -0.490 0.000 0.846 27 R HN 0.213 nan 8.270 nan 0.000 0.431 28 T N 0.981 115.466 114.554 -0.115 0.000 2.635 28 T HA -0.205 4.146 4.350 0.001 0.000 0.267 28 T C 1.612 176.270 174.700 -0.069 0.000 1.040 28 T CA 1.825 63.872 62.100 -0.087 0.000 1.156 28 T CB -0.160 68.674 68.868 -0.057 0.000 0.863 28 T HN 0.431 nan 8.240 nan 0.000 0.430 29 Q N -0.100 119.670 119.800 -0.050 0.000 2.444 29 Q HA 0.296 4.637 4.340 0.001 0.000 0.206 29 Q C 1.359 177.330 176.000 -0.047 0.000 0.948 29 Q CA 0.256 56.035 55.803 -0.040 0.000 0.946 29 Q CB 0.182 28.906 28.738 -0.023 0.000 1.027 29 Q HN 0.592 nan 8.270 nan 0.000 0.513 30 G N 1.136 109.896 108.800 -0.066 0.000 2.305 30 G HA2 -0.278 3.682 3.960 0.001 0.000 0.287 30 G HA3 -0.278 3.682 3.960 0.001 0.000 0.287 30 G C -0.347 174.515 174.900 -0.064 0.000 1.036 30 G CA 0.077 45.132 45.100 -0.076 0.000 0.887 30 G HN 0.257 nan 8.290 nan 0.000 0.505 31 L N -0.591 120.603 121.223 -0.048 0.000 2.317 31 L HA 0.595 4.935 4.340 0.001 0.000 0.281 31 L C 1.524 178.384 176.870 -0.016 0.000 1.024 31 L CA -1.132 53.694 54.840 -0.023 0.000 0.810 31 L CB 1.557 43.617 42.059 0.002 0.000 1.240 31 L HN 0.219 nan 8.230 nan 0.000 0.427 32 L N 0.967 122.180 121.223 -0.017 0.000 4.179 32 L HA -0.264 4.077 4.340 0.001 0.000 0.418 32 L C -0.220 176.591 176.870 -0.099 0.000 1.168 32 L CA -0.112 54.731 54.840 0.005 0.000 0.972 32 L CB -2.084 40.032 42.059 0.095 0.000 2.005 32 L HN 0.631 nan 8.230 nan 0.000 0.935 33 C N 1.215 120.377 119.300 -0.231 0.000 2.435 33 C HA 0.326 4.786 4.460 0.001 0.000 0.375 33 C C 1.466 176.336 174.990 -0.200 0.000 1.281 33 C CA 0.328 59.114 59.018 -0.388 0.000 1.963 33 C CB 0.782 28.326 27.740 -0.327 0.000 2.490 33 C HN 0.585 nan 8.230 nan 0.000 0.557 34 D N 0.720 121.008 120.400 -0.188 0.000 2.469 34 D HA 0.314 4.955 4.640 0.001 0.000 0.213 34 D C -0.103 176.129 176.300 -0.113 0.000 1.135 34 D CA 0.045 53.974 54.000 -0.118 0.000 0.834 34 D CB 0.260 40.997 40.800 -0.105 0.000 1.009 34 D HN 0.307 nan 8.370 nan 0.000 0.507 35 V N -0.037 119.804 119.914 -0.122 0.000 3.087 35 V HA 0.524 4.645 4.120 0.001 0.000 0.306 35 V C -1.708 174.394 176.094 0.014 0.000 1.187 35 V CA -0.928 61.345 62.300 -0.044 0.000 0.999 35 V CB 2.526 34.245 31.823 -0.175 0.000 1.049 35 V HN -0.068 nan 8.190 nan 0.000 0.431 36 V N 6.295 126.275 119.914 0.110 0.000 2.409 36 V HA 0.534 4.655 4.120 0.001 0.000 0.291 36 V C -0.399 175.824 176.094 0.215 0.000 1.020 36 V CA -0.651 61.727 62.300 0.129 0.000 0.848 36 V CB 1.678 33.558 31.823 0.096 0.000 0.990 36 V HN 0.631 nan 8.190 nan 0.000 0.430 37 I N 5.682 126.380 120.570 0.213 0.000 2.395 37 I HA 0.337 4.508 4.170 0.001 0.000 0.289 37 I C -0.189 176.060 176.117 0.219 0.000 1.023 37 I CA -0.481 60.940 61.300 0.202 0.000 1.350 37 I CB 1.230 39.255 38.000 0.042 0.000 1.409 37 I HN 0.401 nan 8.210 nan 0.000 0.507 38 L N 8.520 129.850 121.223 0.177 0.000 2.298 38 L HA 0.617 4.957 4.340 0.001 0.000 0.284 38 L C -0.718 176.211 176.870 0.099 0.000 1.013 38 L CA -0.199 54.741 54.840 0.166 0.000 0.824 38 L CB 1.356 43.491 42.059 0.126 0.000 1.221 38 L HN 0.306 nan 8.230 nan 0.000 0.418 39 V N 4.496 124.495 119.914 0.141 0.000 2.668 39 V HA 0.351 4.472 4.120 0.001 0.000 0.304 39 V C -0.179 175.985 176.094 0.115 0.000 1.071 39 V CA -0.846 61.489 62.300 0.059 0.000 0.894 39 V CB 1.612 33.397 31.823 -0.064 0.000 1.008 39 V HN 0.796 nan 8.190 nan 0.000 0.425 40 E N 3.287 123.521 120.200 0.057 0.000 2.238 40 E HA -0.305 4.046 4.350 0.001 0.000 0.219 40 E C 1.289 177.927 176.600 0.064 0.000 1.275 40 E CA 0.705 57.137 56.400 0.054 0.000 0.714 40 E CB -1.144 28.588 29.700 0.053 0.000 1.154 40 E HN 1.604 nan 8.360 nan 0.000 0.363 41 G N 0.050 108.890 108.800 0.067 0.000 2.184 41 G HA2 -0.390 3.571 3.960 0.001 0.000 0.264 41 G HA3 -0.390 3.571 3.960 0.001 0.000 0.264 41 G C 0.243 175.185 174.900 0.069 0.000 0.975 41 G CA 0.692 45.826 45.100 0.058 0.000 0.642 41 G HN 0.339 nan 8.290 nan 0.000 0.536 42 R N 0.696 121.266 120.500 0.117 0.000 2.346 42 R HA 0.562 4.903 4.340 0.001 0.000 0.311 42 R C -0.339 176.090 176.300 0.215 0.000 0.983 42 R CA -0.538 55.627 56.100 0.109 0.000 0.880 42 R CB 1.337 31.684 30.300 0.079 0.000 1.100 42 R HN 0.372 nan 8.270 nan 0.000 0.453 43 E N 2.630 122.882 120.200 0.087 0.000 2.175 43 E HA 0.245 4.596 4.350 0.001 0.000 0.278 43 E C -1.019 175.641 176.600 0.101 0.000 0.969 43 E CA -0.372 56.129 56.400 0.167 0.000 0.796 43 E CB 1.316 31.059 29.700 0.073 0.000 1.104 43 E HN 0.387 nan 8.360 nan 0.000 0.395 44 F N 3.674 123.628 119.950 0.006 0.000 2.443 44 F HA 0.285 4.813 4.527 0.002 0.000 0.369 44 F C -2.156 173.620 175.800 -0.039 0.000 1.090 44 F CA -2.469 55.520 58.000 -0.017 0.000 1.129 44 F CB 1.408 40.412 39.000 0.007 0.000 1.367 44 F HN 0.170 nan 8.300 nan 0.000 0.465 45 P HA 0.148 nan 4.420 nan 0.000 0.271 45 P C -0.221 177.028 177.300 -0.084 0.000 1.233 45 P CA 0.271 63.354 63.100 -0.027 0.000 0.764 45 P CB 0.929 32.583 31.700 -0.076 0.000 0.825 46 T N -0.010 114.483 114.554 -0.102 0.000 2.654 46 T HA 0.424 4.774 4.350 0.001 0.000 0.289 46 T C -0.724 173.838 174.700 -0.230 0.000 1.062 46 T CA -0.875 61.160 62.100 -0.108 0.000 1.041 46 T CB 1.099 70.013 68.868 0.076 0.000 1.417 46 T HN 0.293 nan 8.240 nan 0.000 0.510 47 H N 0.375 119.492 119.070 0.079 0.000 2.459 47 H HA 0.439 4.995 4.556 0.001 0.000 0.332 47 H C 0.953 176.192 175.328 -0.147 0.000 1.094 47 H CA -0.657 55.374 56.048 -0.028 0.000 1.224 47 H CB 1.890 31.668 29.762 0.027 0.000 1.449 47 H HN 0.553 nan 8.280 nan 0.000 0.484 48 R N 1.114 121.480 120.500 -0.223 0.000 2.096 48 R HA -0.182 4.159 4.340 0.001 0.000 0.240 48 R C 2.322 178.547 176.300 -0.125 0.000 1.139 48 R CA 2.107 57.912 56.100 -0.492 0.000 0.952 48 R CB -0.029 29.866 30.300 -0.675 0.000 0.854 48 R HN 0.648 nan 8.270 nan 0.000 0.436 49 S N 0.083 115.749 115.700 -0.058 0.000 2.356 49 S HA -0.119 4.352 4.470 0.001 0.000 0.223 49 S C 2.138 176.716 174.600 -0.037 0.000 1.032 49 S CA 1.487 59.674 58.200 -0.023 0.000 1.005 49 S CB -0.656 62.524 63.200 -0.034 0.000 0.867 49 S HN 0.088 nan 8.310 nan 0.000 0.449 50 V N 2.650 122.520 119.914 -0.073 0.000 2.295 50 V HA -0.127 3.993 4.120 0.001 0.000 0.246 50 V C 2.632 178.653 176.094 -0.123 0.000 1.049 50 V CA 1.869 64.053 62.300 -0.193 0.000 1.024 50 V CB -1.008 30.558 31.823 -0.428 0.000 0.648 50 V HN 0.462 nan 8.190 nan 0.000 0.447 51 L N 0.385 121.577 121.223 -0.051 0.000 2.012 51 L HA -0.205 4.136 4.340 0.001 0.000 0.210 51 L C 2.741 179.701 176.870 0.150 0.000 1.073 51 L CA 1.842 56.678 54.840 -0.006 0.000 0.748 51 L CB -0.958 40.945 42.059 -0.259 0.000 0.891 51 L HN 0.371 nan 8.230 nan 0.000 0.431 52 A N -0.070 122.860 122.820 0.183 0.000 2.019 52 A HA -0.089 4.232 4.320 0.001 0.000 0.219 52 A C 2.463 180.107 177.584 0.099 0.000 1.164 52 A CA 1.542 53.689 52.037 0.183 0.000 0.644 52 A CB -0.577 18.538 19.000 0.192 0.000 0.805 52 A HN 0.422 nan 8.150 nan 0.000 0.449 53 A N -0.969 121.878 122.820 0.044 0.000 2.066 53 A HA -0.035 4.286 4.320 0.001 0.000 0.218 53 A C 2.020 179.618 177.584 0.025 0.000 1.157 53 A CA 1.566 53.609 52.037 0.010 0.000 0.670 53 A CB -0.940 18.033 19.000 -0.044 0.000 0.804 53 A HN 1.267 nan 8.150 nan 0.000 0.453 54 C N -2.951 116.383 119.300 0.056 0.000 3.491 54 C HA 0.603 5.064 4.460 0.001 0.000 0.298 54 C C 0.682 175.765 174.990 0.156 0.000 1.424 54 C CA 0.183 59.260 59.018 0.098 0.000 1.772 54 C CB -0.798 26.997 27.740 0.093 0.000 2.447 54 C HN 0.384 nan 8.230 nan 0.000 0.670 55 S N 0.533 116.348 115.700 0.191 0.000 2.647 55 S HA 0.423 4.894 4.470 0.001 0.000 0.300 55 S C 0.272 174.965 174.600 0.156 0.000 1.129 55 S CA -0.026 58.304 58.200 0.217 0.000 1.029 55 S CB 1.608 65.058 63.200 0.416 0.000 1.007 55 S HN 0.368 nan 8.310 nan 0.000 0.484 56 Q N 3.807 123.660 119.800 0.087 0.000 2.172 56 Q HA -0.038 4.303 4.340 0.001 0.000 0.200 56 Q C 1.397 177.396 176.000 -0.002 0.000 0.964 56 Q CA 1.844 57.670 55.803 0.039 0.000 0.855 56 Q CB -0.492 28.258 28.738 0.021 0.000 0.918 56 Q HN 0.917 nan 8.270 nan 0.000 0.444 57 Y N -0.346 119.881 120.300 -0.122 0.000 2.097 57 Y HA -0.256 4.295 4.550 0.002 0.000 0.282 57 Y C 1.441 177.167 175.900 -0.291 0.000 1.152 57 Y CA 2.106 60.064 58.100 -0.238 0.000 1.136 57 Y CB -0.460 37.803 38.460 -0.329 0.000 0.975 57 Y HN 0.203 nan 8.280 nan 0.000 0.498 58 F N 0.265 120.121 119.950 -0.158 0.000 2.259 58 F HA -0.112 4.416 4.527 0.000 0.000 0.298 58 F C 2.563 178.095 175.800 -0.445 0.000 1.088 58 F CA 1.381 59.104 58.000 -0.463 0.000 1.358 58 F CB -0.269 38.644 39.000 -0.144 0.000 1.040 58 F HN -0.034 nan 8.300 nan 0.000 0.505 59 K N 1.043 121.445 120.400 0.003 0.000 2.026 59 K HA -0.206 4.115 4.320 0.001 0.000 0.208 59 K C 1.920 178.471 176.600 -0.082 0.000 1.048 59 K CA 1.521 57.818 56.287 0.016 0.000 0.929 59 K CB -0.022 32.500 32.500 0.037 0.000 0.713 59 K HN 0.125 nan 8.250 nan 0.000 0.439 60 K N 0.501 120.802 120.400 -0.165 0.000 2.032 60 K HA -0.181 4.140 4.320 0.001 0.000 0.209 60 K C 2.094 178.535 176.600 -0.265 0.000 1.048 60 K CA 1.441 57.613 56.287 -0.191 0.000 0.927 60 K CB -0.282 32.087 32.500 -0.217 0.000 0.712 60 K HN 0.068 nan 8.250 nan 0.000 0.441 61 L N 0.408 121.326 121.223 -0.508 0.000 2.042 61 L HA -0.145 4.196 4.340 0.001 0.000 0.210 61 L C 1.714 178.363 176.870 -0.368 0.000 1.076 61 L CA 1.766 56.251 54.840 -0.592 0.000 0.749 61 L CB -0.281 41.162 42.059 -1.026 0.000 0.893 61 L HN 0.151 nan 8.230 nan 0.000 0.432 62 F N -1.726 118.147 119.950 -0.127 0.000 2.754 62 F HA 0.032 4.559 4.527 0.001 0.000 0.297 62 F C 1.813 177.591 175.800 -0.037 0.000 1.122 62 F CA 0.453 58.395 58.000 -0.096 0.000 1.400 62 F CB -0.321 38.616 39.000 -0.106 0.000 1.117 62 F HN 0.194 nan 8.300 nan 0.000 0.587 63 T N -3.487 111.127 114.554 0.100 0.000 3.105 63 T HA 0.330 4.681 4.350 0.001 0.000 0.253 63 T C 0.306 175.030 174.700 0.040 0.000 1.047 63 T CA -0.146 61.995 62.100 0.069 0.000 0.944 63 T CB -0.044 68.852 68.868 0.046 0.000 1.016 63 T HN -0.007 nan 8.240 nan 0.000 0.544 71 Q N -0.200 119.390 119.800 -0.351 0.000 2.586 71 Q HA 0.247 4.588 4.340 0.001 0.000 0.243 71 Q C 1.171 177.167 176.000 -0.007 0.000 0.846 71 Q CA 1.122 56.868 55.803 -0.095 0.000 0.959 71 Q CB 0.494 29.213 28.738 -0.031 0.000 1.227 71 Q HN 0.351 nan 8.270 nan 0.000 0.611 72 N N -0.327 118.337 118.700 -0.060 0.000 2.397 72 N HA 0.050 4.791 4.740 0.001 0.000 0.190 72 N C -0.539 175.009 175.510 0.063 0.000 1.099 72 N CA 0.249 53.320 53.050 0.036 0.000 0.876 72 N CB 1.100 39.593 38.487 0.010 0.000 1.143 72 N HN -0.166 nan 8.380 nan 0.000 0.468 73 V N 1.570 121.443 119.914 -0.068 0.000 2.448 73 V HA 0.411 4.532 4.120 0.001 0.000 0.295 73 V C -1.445 174.579 176.094 -0.116 0.000 1.025 73 V CA -0.666 61.640 62.300 0.011 0.000 0.859 73 V CB 1.013 32.843 31.823 0.012 0.000 0.988 73 V HN 0.041 nan 8.190 nan 0.000 0.431 74 Y N 2.047 122.447 120.300 0.167 0.000 2.326 74 Y HA 0.466 5.017 4.550 0.001 0.000 0.329 74 Y C 0.435 176.435 175.900 0.167 0.000 0.973 74 Y CA -0.769 57.452 58.100 0.202 0.000 1.162 74 Y CB 1.601 40.254 38.460 0.322 0.000 1.147 74 Y HN 0.624 nan 8.280 nan 0.000 0.456 75 E N 4.091 124.428 120.200 0.228 0.000 2.283 75 E HA 0.422 4.772 4.350 0.001 0.000 0.278 75 E C -0.803 175.876 176.600 0.131 0.000 1.027 75 E CA -0.447 56.040 56.400 0.146 0.000 0.843 75 E CB 1.296 31.052 29.700 0.094 0.000 1.062 75 E HN 0.372 nan 8.360 nan 0.000 0.401 76 I N 3.566 124.134 120.570 -0.004 0.000 2.410 76 I HA 0.060 4.230 4.170 0.001 0.000 0.286 76 I C 0.039 176.007 176.117 -0.249 0.000 1.009 76 I CA -0.492 60.665 61.300 -0.238 0.000 1.111 76 I CB 1.389 39.106 38.000 -0.472 0.000 1.262 76 I HN 0.625 nan 8.210 nan 0.000 0.443 77 D N 4.462 124.776 120.400 -0.144 0.000 2.398 77 D HA -0.029 4.612 4.640 0.001 0.000 0.210 77 D C 0.802 177.085 176.300 -0.029 0.000 1.094 77 D CA 0.010 53.982 54.000 -0.047 0.000 0.839 77 D CB -0.086 40.747 40.800 0.055 0.000 0.963 77 D HN 0.440 nan 8.370 nan 0.000 0.506 78 F N -0.107 119.787 119.950 -0.094 0.000 2.682 78 F HA 0.395 4.923 4.527 0.002 0.000 0.308 78 F C 0.044 175.772 175.800 -0.120 0.000 1.093 78 F CA -0.919 57.014 58.000 -0.111 0.000 1.244 78 F CB 0.035 38.943 39.000 -0.153 0.000 1.052 78 F HN -0.107 nan 8.300 nan 0.000 0.573 79 V N -0.948 118.750 119.914 -0.360 0.000 2.876 79 V HA 0.750 4.871 4.120 0.001 0.000 0.312 79 V C 0.100 176.096 176.094 -0.164 0.000 1.085 79 V CA -0.781 61.382 62.300 -0.228 0.000 0.945 79 V CB 1.166 32.809 31.823 -0.300 0.000 1.017 79 V HN 0.317 nan 8.190 nan 0.000 0.428 80 S N 3.091 118.742 115.700 -0.081 0.000 2.585 80 S HA 0.545 5.016 4.470 0.001 0.000 0.273 80 S C 1.456 176.046 174.600 -0.017 0.000 1.339 80 S CA 0.137 58.317 58.200 -0.034 0.000 1.028 80 S CB 1.269 64.466 63.200 -0.004 0.000 0.906 80 S HN 2.098 nan 8.310 nan 0.000 0.528 81 A N 1.975 124.820 122.820 0.041 0.000 1.948 81 A HA -0.111 4.210 4.320 0.001 0.000 0.220 81 A C 2.006 179.695 177.584 0.176 0.000 1.177 81 A CA 1.945 54.075 52.037 0.155 0.000 0.636 81 A CB -1.078 18.041 19.000 0.198 0.000 0.815 81 A HN 0.921 nan 8.150 nan 0.000 0.449 82 E N -0.170 120.089 120.200 0.097 0.000 2.072 82 E HA 0.039 4.390 4.350 0.001 0.000 0.191 82 E C 2.259 178.906 176.600 0.079 0.000 0.985 82 E CA 1.251 57.703 56.400 0.088 0.000 0.801 82 E CB -0.416 29.315 29.700 0.052 0.000 0.750 82 E HN 0.582 nan 8.360 nan 0.000 0.452 83 A N 0.469 123.314 122.820 0.043 0.000 1.930 83 A HA -0.117 4.204 4.320 0.001 0.000 0.217 83 A C 2.115 179.721 177.584 0.037 0.000 1.175 83 A CA 0.977 53.030 52.037 0.027 0.000 0.627 83 A CB -0.526 18.470 19.000 -0.007 0.000 0.815 83 A HN 0.250 nan 8.150 nan 0.000 0.443 84 L N -0.373 120.854 121.223 0.008 0.000 2.056 84 L HA -0.090 4.250 4.340 0.001 0.000 0.207 84 L C 2.509 179.445 176.870 0.110 0.000 1.078 84 L CA 2.565 57.376 54.840 -0.047 0.000 0.749 84 L CB -0.893 40.977 42.059 -0.316 0.000 0.901 84 L HN 0.359 nan 8.230 nan 0.000 0.433 85 T N -0.334 114.398 114.554 0.297 0.000 2.684 85 T HA -0.201 4.149 4.350 0.001 0.000 0.267 85 T C 1.878 176.717 174.700 0.233 0.000 1.036 85 T CA 1.447 63.787 62.100 0.400 0.000 1.148 85 T CB -0.463 68.578 68.868 0.289 0.000 0.863 85 T HN 0.522 nan 8.240 nan 0.000 0.436 86 A N 0.839 123.757 122.820 0.164 0.000 1.933 86 A HA 0.051 4.371 4.320 0.001 0.000 0.218 86 A C 2.273 179.969 177.584 0.187 0.000 1.175 86 A CA 1.153 53.276 52.037 0.143 0.000 0.628 86 A CB -0.721 18.334 19.000 0.093 0.000 0.814 86 A HN 0.482 nan 8.150 nan 0.000 0.444 87 L N -1.128 120.200 121.223 0.176 0.000 2.156 87 L HA -0.115 4.226 4.340 0.001 0.000 0.208 87 L C 2.784 179.853 176.870 0.331 0.000 1.095 87 L CA 0.943 55.926 54.840 0.238 0.000 0.770 87 L CB -0.379 41.772 42.059 0.154 0.000 0.914 87 L HN 0.419 nan 8.230 nan 0.000 0.439 88 M N -0.687 119.079 119.600 0.277 0.000 2.132 88 M HA -0.175 4.305 4.480 0.001 0.000 0.263 88 M C 1.733 178.238 176.300 0.342 0.000 1.065 88 M CA 1.428 56.922 55.300 0.324 0.000 1.122 88 M CB -0.585 32.204 32.600 0.314 0.000 1.365 88 M HN 0.146 nan 8.290 nan 0.000 0.411 89 D N 0.677 121.235 120.400 0.263 0.000 2.116 89 D HA -0.197 4.444 4.640 0.001 0.000 0.193 89 D C 1.643 178.078 176.300 0.225 0.000 0.998 89 D CA 1.373 55.501 54.000 0.212 0.000 0.836 89 D CB -0.535 40.363 40.800 0.163 0.000 0.951 89 D HN 0.341 nan 8.370 nan 0.000 0.449 90 F N 1.572 121.597 119.950 0.126 0.000 2.095 90 F HA -0.168 4.359 4.527 0.000 0.000 0.298 90 F C 2.175 178.028 175.800 0.089 0.000 1.104 90 F CA 1.795 59.850 58.000 0.091 0.000 1.232 90 F CB -0.503 38.538 39.000 0.069 0.000 0.987 90 F HN -0.045 nan 8.300 nan 0.000 0.475 91 A N -0.609 122.110 122.820 -0.168 0.000 1.917 91 A HA -0.256 4.065 4.320 0.001 0.000 0.219 91 A C 1.910 179.255 177.584 -0.399 0.000 1.182 91 A CA 2.005 53.822 52.037 -0.367 0.000 0.633 91 A CB -1.569 17.404 19.000 -0.046 0.000 0.819 91 A HN 0.622 nan 8.150 nan 0.000 0.448 92 Y N -0.547 119.658 120.300 -0.158 0.000 2.457 92 Y HA 0.078 4.629 4.550 0.002 0.000 0.263 92 Y C 2.340 178.172 175.900 -0.113 0.000 1.164 92 Y CA 1.179 59.213 58.100 -0.109 0.000 1.274 92 Y CB 0.493 38.936 38.460 -0.028 0.000 1.097 92 Y HN 0.500 nan 8.280 nan 0.000 0.523 93 T N -5.548 108.999 114.554 -0.011 0.000 3.009 93 T HA 0.490 4.841 4.350 0.001 0.000 0.267 93 T C 1.280 175.940 174.700 -0.067 0.000 0.942 93 T CA 0.303 62.395 62.100 -0.013 0.000 0.883 93 T CB 0.211 69.105 68.868 0.043 0.000 1.192 93 T HN 0.158 nan 8.240 nan 0.000 0.524 94 A N 0.322 123.025 122.820 -0.194 0.000 2.945 94 A HA -0.079 4.241 4.320 0.001 0.000 0.251 94 A C 0.423 178.064 177.584 0.096 0.000 1.355 94 A CA 1.050 53.007 52.037 -0.133 0.000 0.905 94 A CB -2.612 16.340 19.000 -0.080 0.000 1.104 94 A HN 0.733 nan 8.150 nan 0.000 0.733 95 T N -0.312 114.339 114.554 0.162 0.000 2.921 95 T HA 0.570 4.920 4.350 0.001 0.000 0.297 95 T C -0.698 174.177 174.700 0.292 0.000 1.013 95 T CA -0.179 62.045 62.100 0.207 0.000 0.990 95 T CB 1.562 70.499 68.868 0.116 0.000 1.023 95 T HN 1.166 nan 8.240 nan 0.000 0.447 96 L N 4.481 125.854 121.223 0.250 0.000 2.280 96 L HA 0.584 4.925 4.340 0.001 0.000 0.287 96 L C 0.358 177.285 176.870 0.095 0.000 1.023 96 L CA -0.153 54.788 54.840 0.168 0.000 0.819 96 L CB 0.904 42.970 42.059 0.011 0.000 1.212 96 L HN 0.778 nan 8.230 nan 0.000 0.420 97 T N 2.635 117.245 114.554 0.093 0.000 2.743 97 T HA 0.628 4.978 4.350 0.001 0.000 0.293 97 T C -0.363 174.364 174.700 0.045 0.000 0.945 97 T CA -0.595 61.543 62.100 0.063 0.000 1.030 97 T CB 1.104 70.010 68.868 0.064 0.000 0.912 97 T HN 0.575 nan 8.240 nan 0.000 0.483 98 V N 2.755 122.687 119.914 0.030 0.000 3.048 98 V HA 0.718 4.838 4.120 0.001 0.000 0.303 98 V C -0.273 175.831 176.094 0.016 0.000 1.214 98 V CA -0.433 61.878 62.300 0.019 0.000 0.984 98 V CB 2.518 34.344 31.823 0.005 0.000 1.054 98 V HN 1.347 nan 8.190 nan 0.000 0.430 99 S N 2.990 118.698 115.700 0.013 0.000 2.693 99 S HA 0.308 4.779 4.470 0.001 0.000 0.276 99 S C 1.099 175.703 174.600 0.007 0.000 1.192 99 S CA 0.500 58.707 58.200 0.011 0.000 0.994 99 S CB 1.442 64.649 63.200 0.011 0.000 1.012 99 S HN 1.014 nan 8.310 nan 0.000 0.550 100 T N 0.573 115.131 114.554 0.007 0.000 2.759 100 T HA -0.088 4.263 4.350 0.001 0.000 0.269 100 T C 1.837 176.539 174.700 0.003 0.000 1.042 100 T CA 1.765 63.867 62.100 0.005 0.000 1.140 100 T CB -1.043 67.828 68.868 0.005 0.000 0.864 100 T HN 0.829 nan 8.240 nan 0.000 0.455 101 A N 0.915 123.737 122.820 0.004 0.000 2.066 101 A HA 0.042 4.362 4.320 0.001 0.000 0.218 101 A C 2.045 179.631 177.584 0.003 0.000 1.157 101 A CA 1.159 53.198 52.037 0.003 0.000 0.670 101 A CB -0.255 18.748 19.000 0.004 0.000 0.804 101 A HN 0.470 nan 8.150 nan 0.000 0.453 102 N N -0.618 118.083 118.700 0.003 0.000 2.254 102 N HA 0.065 4.806 4.740 0.001 0.000 0.190 102 N C 1.373 176.881 175.510 -0.003 0.000 1.107 102 N CA 0.486 53.537 53.050 0.002 0.000 0.869 102 N CB 0.183 38.673 38.487 0.006 0.000 0.983 102 N HN 0.176 nan 8.380 nan 0.000 0.487 103 V N 0.691 120.602 119.914 -0.005 0.000 2.278 103 V HA -0.247 3.874 4.120 0.001 0.000 0.251 103 V C 2.377 178.463 176.094 -0.014 0.000 1.062 103 V CA 2.322 64.615 62.300 -0.011 0.000 1.038 103 V CB -1.122 30.695 31.823 -0.009 0.000 0.646 103 V HN 0.356 nan 8.190 nan 0.000 0.447 104 G N -0.727 108.067 108.800 -0.009 0.000 2.422 104 G HA2 -0.226 3.735 3.960 0.001 0.000 0.218 104 G HA3 -0.226 3.735 3.960 0.001 0.000 0.218 104 G C 1.249 176.143 174.900 -0.010 0.000 1.146 104 G CA 0.931 46.026 45.100 -0.009 0.000 0.769 104 G HN 0.548 nan 8.290 nan 0.000 0.547 105 D N 0.811 121.207 120.400 -0.008 0.000 2.117 105 D HA -0.101 4.539 4.640 0.001 0.000 0.197 105 D C 2.503 178.795 176.300 -0.013 0.000 0.987 105 D CA 0.629 54.625 54.000 -0.007 0.000 0.829 105 D CB 0.016 40.815 40.800 -0.003 0.000 0.961 105 D HN 0.206 nan 8.370 nan 0.000 0.460 106 I N 1.066 121.626 120.570 -0.018 0.000 2.315 106 I HA -0.173 3.998 4.170 0.001 0.000 0.248 106 I C 2.517 178.609 176.117 -0.041 0.000 1.117 106 I CA 0.467 61.749 61.300 -0.029 0.000 1.404 106 I CB -0.950 37.028 38.000 -0.037 0.000 1.071 106 I HN 0.030 nan 8.210 nan 0.000 0.419 107 L N 1.108 122.309 121.223 -0.037 0.000 2.012 107 L HA -0.203 4.137 4.340 0.001 0.000 0.210 107 L C 2.633 179.485 176.870 -0.030 0.000 1.073 107 L CA 1.949 56.766 54.840 -0.037 0.000 0.748 107 L CB -0.886 41.159 42.059 -0.024 0.000 0.891 107 L HN 0.108 nan 8.230 nan 0.000 0.431 108 S N 0.145 115.833 115.700 -0.021 0.000 2.359 108 S HA -0.196 4.274 4.470 0.001 0.000 0.224 108 S C 2.108 176.700 174.600 -0.014 0.000 1.035 108 S CA 1.283 59.474 58.200 -0.015 0.000 1.018 108 S CB -0.897 62.298 63.200 -0.009 0.000 0.876 108 S HN 0.693 nan 8.310 nan 0.000 0.448 109 A N 1.660 124.471 122.820 -0.016 0.000 1.902 109 A HA 0.126 4.446 4.320 0.001 0.000 0.217 109 A C 2.377 179.946 177.584 -0.024 0.000 1.181 109 A CA 1.712 53.738 52.037 -0.017 0.000 0.623 109 A CB -1.119 17.863 19.000 -0.031 0.000 0.818 109 A HN 0.539 nan 8.150 nan 0.000 0.443 110 A N -0.516 122.280 122.820 -0.040 0.000 1.969 110 A HA -0.123 4.198 4.320 0.001 0.000 0.218 110 A C 2.217 179.771 177.584 -0.049 0.000 1.169 110 A CA 1.495 53.501 52.037 -0.052 0.000 0.635 110 A CB -0.394 18.548 19.000 -0.097 0.000 0.810 110 A HN 0.546 nan 8.150 nan 0.000 0.445 111 R N -0.740 119.734 120.500 -0.044 0.000 2.090 111 R HA 0.061 4.402 4.340 0.001 0.000 0.228 111 R C 1.929 178.200 176.300 -0.049 0.000 1.110 111 R CA 1.225 57.299 56.100 -0.043 0.000 0.973 111 R CB -0.364 29.916 30.300 -0.033 0.000 0.869 111 R HN 0.500 nan 8.270 nan 0.000 0.440 112 L N 0.302 121.498 121.223 -0.045 0.000 2.141 112 L HA -0.124 4.217 4.340 0.001 0.000 0.209 112 L C 1.862 178.672 176.870 -0.099 0.000 1.094 112 L CA 0.996 55.785 54.840 -0.085 0.000 0.763 112 L CB -0.133 41.928 42.059 0.003 0.000 0.908 112 L HN 0.197 nan 8.230 nan 0.000 0.437 113 L N -0.745 120.451 121.223 -0.046 0.000 2.558 113 L HA 0.023 4.363 4.340 0.001 0.000 0.225 113 L C 0.191 177.070 176.870 0.015 0.000 1.128 113 L CA 0.049 54.851 54.840 -0.064 0.000 0.868 113 L CB -0.289 41.734 42.059 -0.061 0.000 1.006 113 L HN 0.223 nan 8.230 nan 0.000 0.454 114 E N 0.743 120.940 120.200 -0.006 0.000 2.230 114 E HA -0.220 4.131 4.350 0.001 0.000 0.206 114 E C -0.292 176.313 176.600 0.009 0.000 1.309 114 E CA 0.197 56.595 56.400 -0.004 0.000 0.697 114 E CB -1.544 28.163 29.700 0.011 0.000 1.146 114 E HN 0.451 nan 8.360 nan 0.000 0.363 115 I N 1.178 121.742 120.570 -0.010 0.000 2.395 115 I HA 0.125 4.296 4.170 0.001 0.000 0.282 115 I C -1.201 174.851 176.117 -0.109 0.000 1.107 115 I CA -2.046 59.256 61.300 0.004 0.000 1.210 115 I CB 0.478 38.503 38.000 0.042 0.000 1.456 115 I HN 0.034 nan 8.210 nan 0.000 0.504 116 P HA -0.163 nan 4.420 nan 0.000 0.220 116 P C 1.477 178.471 177.300 -0.510 0.000 1.148 116 P CA 0.990 63.830 63.100 -0.432 0.000 0.803 116 P CB 0.400 31.889 31.700 -0.352 0.000 0.782 117 A N 0.028 122.731 122.820 -0.195 0.000 1.902 117 A HA -0.112 4.209 4.320 0.001 0.000 0.217 117 A C 2.430 179.914 177.584 -0.168 0.000 1.181 117 A CA 1.798 53.782 52.037 -0.089 0.000 0.623 117 A CB -1.562 17.494 19.000 0.093 0.000 0.818 117 A HN 0.073 nan 8.150 nan 0.000 0.443 118 V N -0.196 119.546 119.914 -0.287 0.000 2.379 118 V HA -0.170 3.951 4.120 0.001 0.000 0.245 118 V C 2.765 178.740 176.094 -0.197 0.000 1.044 118 V CA 2.143 64.236 62.300 -0.345 0.000 1.036 118 V CB -0.689 30.826 31.823 -0.513 0.000 0.664 118 V HN 0.555 nan 8.190 nan 0.000 0.453 119 S N -0.858 114.725 115.700 -0.195 0.000 2.356 119 S HA -0.222 4.249 4.470 0.001 0.000 0.223 119 S C 1.926 176.523 174.600 -0.005 0.000 1.032 119 S CA 1.517 59.648 58.200 -0.115 0.000 1.005 119 S CB -0.432 62.691 63.200 -0.128 0.000 0.867 119 S HN 0.643 nan 8.310 nan 0.000 0.449 120 H N 0.856 119.903 119.070 -0.037 0.000 2.321 120 H HA 0.024 4.580 4.556 0.000 0.000 0.300 120 H C 2.356 177.667 175.328 -0.028 0.000 1.087 120 H CA 1.140 57.173 56.048 -0.024 0.000 1.319 120 H CB -0.988 28.766 29.762 -0.013 0.000 1.379 120 H HN 0.195 nan 8.280 nan 0.000 0.501 121 V N 0.024 119.992 119.914 0.089 0.000 2.261 121 V HA -0.259 3.861 4.120 0.001 0.000 0.246 121 V C 2.811 178.908 176.094 0.006 0.000 1.047 121 V CA 1.760 64.079 62.300 0.030 0.000 1.015 121 V CB -0.693 31.125 31.823 -0.007 0.000 0.642 121 V HN 0.477 nan 8.190 nan 0.000 0.446 122 C N 0.182 119.471 119.300 -0.019 0.000 2.422 122 C HA -0.056 4.404 4.460 0.001 0.000 0.279 122 C C 3.054 178.042 174.990 -0.003 0.000 1.305 122 C CA 0.666 59.670 59.018 -0.022 0.000 1.757 122 C CB -1.369 26.346 27.740 -0.043 0.000 1.962 122 C HN 0.639 nan 8.230 nan 0.000 0.499 123 A N 0.600 123.428 122.820 0.013 0.000 1.930 123 A HA -0.171 4.150 4.320 0.001 0.000 0.217 123 A C 1.777 179.368 177.584 0.012 0.000 1.175 123 A CA 1.930 53.977 52.037 0.017 0.000 0.627 123 A CB -0.524 18.497 19.000 0.035 0.000 0.815 123 A HN 0.498 nan 8.150 nan 0.000 0.443 124 D N -0.005 120.405 120.400 0.016 0.000 2.178 124 D HA -0.082 4.559 4.640 0.001 0.000 0.201 124 D C 1.792 178.095 176.300 0.005 0.000 0.980 124 D CA 0.848 54.853 54.000 0.009 0.000 0.842 124 D CB -0.202 40.605 40.800 0.012 0.000 0.948 124 D HN 0.462 nan 8.370 nan 0.000 0.472 125 L N -0.098 121.128 121.223 0.004 0.000 2.313 125 L HA 0.010 4.351 4.340 0.001 0.000 0.214 125 L C 2.118 178.988 176.870 0.000 0.000 1.119 125 L CA 0.342 55.183 54.840 0.001 0.000 0.809 125 L CB -0.013 42.045 42.059 -0.001 0.000 0.933 125 L HN 0.024 nan 8.230 nan 0.000 0.449 126 L N -1.127 120.096 121.223 -0.000 0.000 2.446 126 L HA 0.075 4.416 4.340 0.001 0.000 0.219 126 L C 0.531 177.401 176.870 -0.001 0.000 1.116 126 L CA 0.073 54.913 54.840 -0.001 0.000 0.844 126 L CB -0.226 41.832 42.059 -0.002 0.000 0.970 126 L HN 0.385 nan 8.230 nan 0.000 0.457 127 D N 0.000 120.400 120.400 -0.000 0.000 6.856 127 D HA 0.000 4.641 4.640 0.001 0.000 0.175 127 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 127 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 127 D HN 0.000 nan 8.370 nan 0.000 0.683