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 2p1b_1_G DATA FIRST_RESID 15 DATA SEQUENCE QNYLFGCELK ADKDYHFKVD XXXXEHQLSL RTVSLGAGAK DELHIVEAEA DATA SEQUENCE MNYEGSPIKV TLATLKMSVQ PTVSLGGFEI TPPVVLRLKC GSGPVHISGQ DATA SEQUENCE HLVA 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 15 Q HA 0.000 nan 4.340 nan 0.000 0.214 15 Q C 0.000 175.946 176.000 -0.091 0.000 1.003 15 Q CA 0.000 55.748 55.803 -0.091 0.000 1.022 15 Q CB 0.000 28.693 28.738 -0.074 0.000 1.108 16 N N 0.630 119.213 118.700 -0.196 0.000 2.430 16 N HA 0.744 5.484 4.740 0.000 0.000 0.298 16 N C -1.455 173.863 175.510 -0.321 0.000 1.130 16 N CA -0.484 52.523 53.050 -0.073 0.000 0.894 16 N CB 1.286 39.779 38.487 0.009 0.000 1.209 16 N HN 0.395 nan 8.380 nan 0.000 0.503 17 Y N -0.189 120.139 120.300 0.047 0.000 2.512 17 Y HA 0.370 4.920 4.550 0.000 0.000 0.348 17 Y C 0.080 176.061 175.900 0.136 0.000 0.990 17 Y CA -1.203 56.939 58.100 0.071 0.000 1.033 17 Y CB 1.223 39.719 38.460 0.060 0.000 1.259 17 Y HN 0.408 nan 8.280 nan 0.000 0.461 18 L N 3.217 124.582 121.223 0.236 0.000 2.525 18 L HA -0.002 4.338 4.340 0.000 0.000 0.278 18 L C -0.686 176.334 176.870 0.251 0.000 1.218 18 L CA 0.564 55.511 54.840 0.178 0.000 0.878 18 L CB 0.199 42.310 42.059 0.088 0.000 1.127 18 L HN 0.696 nan 8.230 nan 0.000 0.492 19 F N 3.208 123.200 119.950 0.071 0.000 2.563 19 F HA 0.782 5.309 4.527 0.000 0.000 0.316 19 F C -0.094 175.670 175.800 -0.060 0.000 1.076 19 F CA -0.416 57.600 58.000 0.027 0.000 0.921 19 F CB 2.072 41.043 39.000 -0.049 0.000 1.209 19 F HN 0.358 nan 8.300 nan 0.000 0.462 20 G N 1.764 109.603 108.800 -1.600 0.000 2.667 20 G HA2 0.583 4.543 3.960 0.000 0.000 0.294 20 G HA3 0.583 4.543 3.960 0.000 0.000 0.294 20 G C -2.060 172.049 174.900 -1.319 0.000 1.467 20 G CA -0.370 44.010 45.100 -1.200 0.000 0.852 20 G HN 1.514 nan 8.290 nan 0.000 0.521 21 C N -0.197 118.568 119.300 -0.891 0.000 3.241 21 C HA 0.864 5.324 4.460 0.000 0.000 0.348 21 C C -0.907 173.872 174.990 -0.352 0.000 1.180 21 C CA -1.010 57.568 59.018 -0.734 0.000 1.273 21 C CB 1.183 28.234 27.740 -1.149 0.000 1.620 21 C HN 1.125 nan 8.230 nan 0.000 0.510 22 E N 2.425 122.504 120.200 -0.202 0.000 2.171 22 E HA 0.791 5.141 4.350 0.000 0.000 0.271 22 E C -1.238 175.387 176.600 0.042 0.000 0.916 22 E CA -0.624 55.762 56.400 -0.023 0.000 0.774 22 E CB 1.170 30.845 29.700 -0.042 0.000 1.128 22 E HN 0.770 nan 8.360 nan 0.000 0.403 23 L N 3.799 125.071 121.223 0.082 0.000 2.333 23 L HA 0.679 5.019 4.340 0.000 0.000 0.269 23 L C -0.380 176.540 176.870 0.083 0.000 1.010 23 L CA -1.064 53.824 54.840 0.080 0.000 0.818 23 L CB 1.744 43.846 42.059 0.072 0.000 1.306 23 L HN 0.657 nan 8.230 nan 0.000 0.430 24 K N 0.390 120.837 120.400 0.078 0.000 2.685 24 K HA 0.564 4.884 4.320 0.000 0.000 0.290 24 K C -1.185 175.451 176.600 0.060 0.000 1.018 24 K CA -0.971 55.362 56.287 0.077 0.000 0.860 24 K CB 1.457 34.000 32.500 0.071 0.000 1.498 24 K HN 0.563 nan 8.250 nan 0.000 0.390 25 A N 1.694 124.545 122.820 0.051 0.000 2.608 25 A HA -0.055 4.265 4.320 0.000 0.000 0.246 25 A C 0.374 177.978 177.584 0.033 0.000 0.998 25 A CA 1.555 53.612 52.037 0.033 0.000 0.796 25 A CB -0.781 18.233 19.000 0.023 0.000 0.895 25 A HN 0.860 nan 8.150 nan 0.000 0.508 26 D N -0.057 120.360 120.400 0.028 0.000 3.041 26 D HA -0.129 4.511 4.640 0.000 0.000 0.220 26 D C -0.074 176.248 176.300 0.036 0.000 1.157 26 D CA 1.866 55.884 54.000 0.029 0.000 0.876 26 D CB -0.903 39.913 40.800 0.026 0.000 1.107 26 D HN 0.767 nan 8.370 nan 0.000 0.422 27 K N 0.309 120.732 120.400 0.039 0.000 2.378 27 K HA 0.390 4.710 4.320 0.000 0.000 0.252 27 K C -1.366 175.247 176.600 0.022 0.000 0.931 27 K CA -0.621 55.694 56.287 0.045 0.000 0.794 27 K CB 1.659 34.200 32.500 0.067 0.000 1.181 27 K HN -0.204 nan 8.250 nan 0.000 0.425 28 D N 1.867 122.252 120.400 -0.025 0.000 2.505 28 D HA 0.113 4.753 4.640 0.000 0.000 0.250 28 D C -1.509 174.659 176.300 -0.221 0.000 1.164 28 D CA -0.324 53.578 54.000 -0.163 0.000 0.870 28 D CB 0.739 41.348 40.800 -0.318 0.000 1.160 28 D HN 0.302 nan 8.370 nan 0.000 0.549 29 Y N 3.202 123.403 120.300 -0.165 0.000 2.359 29 Y HA 0.187 4.737 4.550 0.000 0.000 0.334 29 Y C -0.142 175.681 175.900 -0.129 0.000 1.058 29 Y CA -0.010 58.055 58.100 -0.057 0.000 1.244 29 Y CB 0.413 38.914 38.460 0.068 0.000 1.187 29 Y HN 0.351 nan 8.280 nan 0.000 0.510 30 H N 8.098 126.906 119.070 -0.437 0.000 2.597 30 H HA 0.122 4.678 4.556 0.000 0.000 0.303 30 H C -1.233 173.908 175.328 -0.311 0.000 1.057 30 H CA -0.449 55.447 56.048 -0.253 0.000 1.261 30 H CB 0.564 30.196 29.762 -0.217 0.000 1.397 30 H HN 0.652 nan 8.280 nan 0.000 0.461 31 F N 6.314 126.229 119.950 -0.059 0.000 2.371 31 F HA 0.229 4.756 4.527 0.000 0.000 0.363 31 F C -0.065 175.690 175.800 -0.075 0.000 1.122 31 F CA -0.776 57.212 58.000 -0.020 0.000 1.129 31 F CB 0.312 39.307 39.000 -0.008 0.000 1.173 31 F HN 0.365 nan 8.300 nan 0.000 0.489 32 K N 5.260 125.263 120.400 -0.662 0.000 2.435 32 K HA 0.773 5.093 4.320 0.000 0.000 0.251 32 K C -2.207 173.978 176.600 -0.690 0.000 0.954 32 K CA -0.944 55.024 56.287 -0.530 0.000 0.820 32 K CB 2.183 34.509 32.500 -0.290 0.000 1.292 32 K HN 0.425 nan 8.250 nan 0.000 0.436 33 V N 2.294 121.898 119.914 -0.516 0.000 2.656 33 V HA 0.468 4.588 4.120 0.000 0.000 0.307 33 V C -1.343 174.549 176.094 -0.337 0.000 1.051 33 V CA -0.098 61.892 62.300 -0.518 0.000 0.893 33 V CB 1.651 33.070 31.823 -0.674 0.000 0.999 33 V HN 1.114 nan 8.190 nan 0.000 0.426 40 H N 0.715 119.851 119.070 0.110 0.000 2.689 40 H HA 0.487 5.043 4.556 0.000 0.000 0.346 40 H C -1.412 174.020 175.328 0.174 0.000 1.037 40 H CA -0.587 55.574 56.048 0.187 0.000 1.234 40 H CB 2.346 32.222 29.762 0.190 0.000 1.572 40 H HN 0.070 nan 8.280 nan 0.000 0.524 41 Q N 2.247 122.220 119.800 0.289 0.000 2.347 41 Q HA 0.341 4.681 4.340 0.000 0.000 0.271 41 Q C -1.699 174.368 176.000 0.113 0.000 1.064 41 Q CA -0.883 55.024 55.803 0.173 0.000 0.800 41 Q CB 2.304 31.109 28.738 0.111 0.000 1.304 41 Q HN 0.470 nan 8.270 nan 0.000 0.438 42 L N 2.281 123.462 121.223 -0.070 0.000 2.295 42 L HA 0.646 4.986 4.340 0.000 0.000 0.281 42 L C -1.102 175.617 176.870 -0.252 0.000 1.018 42 L CA 0.165 54.775 54.840 -0.384 0.000 0.841 42 L CB 1.534 43.033 42.059 -0.934 0.000 1.218 42 L HN 0.537 nan 8.230 nan 0.000 0.424 43 S N 6.143 121.759 115.700 -0.139 0.000 2.420 43 S HA 0.583 5.053 4.470 0.000 0.000 0.313 43 S C -0.394 174.188 174.600 -0.030 0.000 1.079 43 S CA -0.687 57.489 58.200 -0.039 0.000 1.104 43 S CB 0.072 63.290 63.200 0.030 0.000 0.969 43 S HN 0.612 nan 8.310 nan 0.000 0.471 44 L N 5.864 127.076 121.223 -0.019 0.000 2.326 44 L HA 0.525 4.865 4.340 0.000 0.000 0.278 44 L C 1.388 178.306 176.870 0.080 0.000 1.092 44 L CA -0.820 54.032 54.840 0.020 0.000 0.810 44 L CB 0.683 42.722 42.059 -0.034 0.000 1.153 44 L HN 0.618 nan 8.230 nan 0.000 0.439 45 R N 1.022 121.564 120.500 0.071 0.000 2.049 45 R HA 0.244 4.584 4.340 0.000 0.000 0.202 45 R C 0.284 176.617 176.300 0.055 0.000 1.306 45 R CA 0.691 56.829 56.100 0.063 0.000 1.107 45 R CB -0.045 30.286 30.300 0.051 0.000 0.996 45 R HN 0.723 nan 8.270 nan 0.000 0.469 46 T N -0.583 113.998 114.554 0.044 0.000 2.908 46 T HA 0.662 5.012 4.350 0.000 0.000 0.290 46 T C -0.325 174.393 174.700 0.029 0.000 1.034 46 T CA -0.745 61.375 62.100 0.033 0.000 1.010 46 T CB 2.571 71.452 68.868 0.021 0.000 1.068 46 T HN -0.128 nan 8.240 nan 0.000 0.481 47 V N 2.415 122.342 119.914 0.022 0.000 2.380 47 V HA 0.593 4.713 4.120 0.000 0.000 0.286 47 V C -0.469 175.617 176.094 -0.013 0.000 1.015 47 V CA -0.767 61.540 62.300 0.011 0.000 0.834 47 V CB 1.070 32.905 31.823 0.019 0.000 1.009 47 V HN 1.148 nan 8.190 nan 0.000 0.428 48 S N 5.053 120.735 115.700 -0.031 0.000 2.521 48 S HA 0.740 5.210 4.470 0.000 0.000 0.295 48 S C -0.571 173.918 174.600 -0.186 0.000 1.098 48 S CA -0.804 57.350 58.200 -0.077 0.000 0.999 48 S CB 1.903 65.076 63.200 -0.045 0.000 1.034 48 S HN 0.478 nan 8.310 nan 0.000 0.483 49 L N 2.508 123.598 121.223 -0.221 0.000 2.453 49 L HA 0.347 4.687 4.340 0.000 0.000 0.272 49 L C 1.281 177.914 176.870 -0.394 0.000 1.182 49 L CA -0.234 54.404 54.840 -0.337 0.000 0.858 49 L CB 0.091 41.964 42.059 -0.311 0.000 1.120 49 L HN 0.960 nan 8.230 nan 0.000 0.474 50 G N 1.415 109.901 108.800 -0.522 0.000 2.569 50 G HA2 0.317 4.277 3.960 0.000 0.000 0.249 50 G HA3 0.317 4.277 3.960 0.000 0.000 0.249 50 G C 0.936 175.694 174.900 -0.236 0.000 1.216 50 G CA 0.085 44.862 45.100 -0.539 0.000 0.845 50 G HN 0.895 nan 8.290 nan 0.000 0.568 51 A N 0.904 123.646 122.820 -0.131 0.000 2.032 51 A HA -0.007 4.313 4.320 0.000 0.000 0.221 51 A C 2.486 180.040 177.584 -0.051 0.000 1.165 51 A CA 2.399 54.397 52.037 -0.065 0.000 0.645 51 A CB -0.692 18.295 19.000 -0.022 0.000 0.807 51 A HN 0.969 nan 8.150 nan 0.000 0.453 52 G N -0.293 108.477 108.800 -0.049 0.000 2.404 52 G HA2 0.266 4.226 3.960 0.000 0.000 0.214 52 G HA3 0.266 4.226 3.960 0.000 0.000 0.214 52 G C 0.985 175.871 174.900 -0.022 0.000 1.189 52 G CA 0.698 45.784 45.100 -0.023 0.000 0.789 52 G HN 1.265 nan 8.290 nan 0.000 0.533 53 A N 0.696 123.488 122.820 -0.046 0.000 2.534 53 A HA 0.038 4.358 4.320 0.000 0.000 0.264 53 A C 0.695 178.301 177.584 0.036 0.000 0.960 53 A CA 0.835 52.863 52.037 -0.016 0.000 1.000 53 A CB -0.157 18.739 19.000 -0.172 0.000 0.798 53 A HN 0.519 nan 8.150 nan 0.000 0.413 54 K N 1.857 122.319 120.400 0.103 0.000 2.120 54 K HA 0.162 4.482 4.320 0.000 0.000 0.245 54 K C -0.093 176.564 176.600 0.096 0.000 1.024 54 K CA -0.350 55.981 56.287 0.074 0.000 0.906 54 K CB 0.478 33.013 32.500 0.059 0.000 1.051 54 K HN 0.637 nan 8.250 nan 0.000 0.491 55 D N 1.784 122.218 120.400 0.056 0.000 2.663 55 D HA -0.050 4.590 4.640 0.000 0.000 0.243 55 D C -0.201 176.135 176.300 0.060 0.000 1.218 55 D CA 0.062 54.094 54.000 0.053 0.000 0.846 55 D CB -0.119 40.697 40.800 0.027 0.000 1.014 55 D HN 0.427 nan 8.370 nan 0.000 0.476 56 E N -0.313 119.936 120.200 0.081 0.000 2.250 56 E HA 0.172 4.522 4.350 0.000 0.000 0.265 56 E C -0.534 176.093 176.600 0.045 0.000 1.033 56 E CA -0.995 55.415 56.400 0.017 0.000 0.888 56 E CB 1.286 30.949 29.700 -0.063 0.000 1.151 56 E HN 0.011 nan 8.360 nan 0.000 0.412 57 L N 3.084 124.296 121.223 -0.018 0.000 2.500 57 L HA 0.081 4.421 4.340 0.000 0.000 0.272 57 L C -0.254 176.570 176.870 -0.076 0.000 1.149 57 L CA 0.412 55.255 54.840 0.005 0.000 0.897 57 L CB -0.127 41.925 42.059 -0.010 0.000 1.178 57 L HN 0.452 nan 8.230 nan 0.000 0.473 58 H N 6.258 125.324 119.070 -0.006 0.000 2.463 58 H HA 0.505 5.061 4.556 0.000 0.000 0.332 58 H C -0.584 174.744 175.328 0.000 0.000 1.127 58 H CA -0.639 55.406 56.048 -0.005 0.000 1.238 58 H CB 1.966 31.720 29.762 -0.013 0.000 1.478 58 H HN 0.450 nan 8.280 nan 0.000 0.499 59 I N 3.427 124.053 120.570 0.094 0.000 2.512 59 I HA 0.129 4.299 4.170 0.000 0.000 0.287 59 I C -0.467 175.688 176.117 0.063 0.000 1.069 59 I CA -0.908 60.430 61.300 0.063 0.000 1.056 59 I CB 2.116 40.135 38.000 0.031 0.000 1.229 59 I HN 0.179 nan 8.210 nan 0.000 0.429 60 V N 4.548 124.497 119.914 0.059 0.000 2.435 60 V HA 0.545 4.665 4.120 0.000 0.000 0.290 60 V C -0.126 175.989 176.094 0.035 0.000 1.030 60 V CA -0.607 61.722 62.300 0.048 0.000 0.881 60 V CB 1.395 33.245 31.823 0.044 0.000 0.983 60 V HN 0.877 nan 8.190 nan 0.000 0.445 61 E N 3.591 123.806 120.200 0.025 0.000 2.336 61 E HA 0.885 5.235 4.350 0.000 0.000 0.267 61 E C -0.892 175.706 176.600 -0.003 0.000 0.906 61 E CA -1.143 55.265 56.400 0.015 0.000 0.781 61 E CB 2.513 32.224 29.700 0.018 0.000 1.261 61 E HN 0.853 nan 8.360 nan 0.000 0.436 62 A N 1.873 124.679 122.820 -0.023 0.000 2.365 62 A HA 0.489 4.809 4.320 0.000 0.000 0.318 62 A C -0.948 176.618 177.584 -0.030 0.000 1.091 62 A CA -0.694 51.314 52.037 -0.048 0.000 0.763 62 A CB 1.598 20.520 19.000 -0.130 0.000 1.248 62 A HN 0.701 nan 8.150 nan 0.000 0.442 63 E N 0.412 120.603 120.200 -0.016 0.000 2.176 63 E HA 0.671 5.021 4.350 0.000 0.000 0.267 63 E C -0.777 175.827 176.600 0.007 0.000 0.893 63 E CA -0.455 55.946 56.400 0.002 0.000 0.761 63 E CB 1.805 31.514 29.700 0.015 0.000 1.133 63 E HN 1.082 nan 8.360 nan 0.000 0.409 64 A N 3.735 126.562 122.820 0.012 0.000 2.583 64 A HA 0.342 4.662 4.320 0.000 0.000 0.292 64 A C -0.927 176.675 177.584 0.030 0.000 1.045 64 A CA -0.815 51.233 52.037 0.018 0.000 0.672 64 A CB 0.836 19.838 19.000 0.003 0.000 1.283 64 A HN 0.664 nan 8.150 nan 0.000 0.419 65 M N 1.907 121.529 119.600 0.037 0.000 2.252 65 M HA 0.097 4.577 4.480 0.000 0.000 0.329 65 M C 0.809 177.149 176.300 0.067 0.000 1.101 65 M CA 0.517 55.846 55.300 0.049 0.000 1.117 65 M CB 0.110 32.740 32.600 0.050 0.000 1.563 65 M HN 0.909 nan 8.290 nan 0.000 0.445 66 N N 0.830 119.578 118.700 0.080 0.000 2.604 66 N HA 0.142 4.882 4.740 0.000 0.000 0.297 66 N C 0.386 176.000 175.510 0.173 0.000 1.266 66 N CA -0.619 52.498 53.050 0.112 0.000 0.961 66 N CB -0.019 38.528 38.487 0.100 0.000 1.166 66 N HN 0.531 nan 8.380 nan 0.000 0.601 67 Y N 0.281 120.597 120.300 0.026 0.000 2.014 67 Y HA -0.208 4.342 4.550 0.000 0.000 0.272 67 Y C 1.520 177.431 175.900 0.018 0.000 1.164 67 Y CA 2.121 60.234 58.100 0.023 0.000 1.114 67 Y CB -0.855 37.617 38.460 0.021 0.000 0.961 67 Y HN 0.662 nan 8.280 nan 0.000 0.489 68 E N -0.207 119.988 120.200 -0.008 0.000 2.394 68 E HA -0.052 4.298 4.350 0.000 0.000 0.202 68 E C 1.852 178.430 176.600 -0.036 0.000 1.029 68 E CA 1.382 57.710 56.400 -0.119 0.000 0.855 68 E CB -0.839 28.811 29.700 -0.084 0.000 0.770 68 E HN 0.731 nan 8.360 nan 0.000 0.527 69 G N -0.723 108.095 108.800 0.030 0.000 2.238 69 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 69 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 69 G C 0.430 175.345 174.900 0.026 0.000 0.996 69 G CA 0.185 45.303 45.100 0.031 0.000 0.632 69 G HN 0.414 nan 8.290 nan 0.000 0.503 70 S N 1.180 116.893 115.700 0.022 0.000 2.584 70 S HA 0.654 5.124 4.470 0.000 0.000 0.273 70 S C -2.668 171.950 174.600 0.030 0.000 1.311 70 S CA -1.329 56.883 58.200 0.020 0.000 1.034 70 S CB 2.070 65.278 63.200 0.014 0.000 0.939 70 S HN 0.204 nan 8.310 nan 0.000 0.513 71 P HA 0.411 nan 4.420 nan 0.000 0.286 71 P C -0.497 176.821 177.300 0.029 0.000 1.269 71 P CA -0.616 62.501 63.100 0.029 0.000 0.787 71 P CB 0.444 32.160 31.700 0.026 0.000 0.920 72 I N -0.920 119.669 120.570 0.033 0.000 2.562 72 I HA 0.578 4.748 4.170 0.000 0.000 0.301 72 I C -0.447 175.687 176.117 0.028 0.000 1.003 72 I CA -1.227 60.092 61.300 0.033 0.000 1.127 72 I CB 2.191 40.217 38.000 0.042 0.000 1.304 72 I HN 0.041 nan 8.210 nan 0.000 0.446 73 K N 3.740 124.155 120.400 0.026 0.000 2.172 73 K HA 0.674 4.994 4.320 0.000 0.000 0.276 73 K C -1.130 175.488 176.600 0.028 0.000 1.013 73 K CA -0.570 55.731 56.287 0.022 0.000 0.913 73 K CB 2.116 34.628 32.500 0.020 0.000 1.055 73 K HN 0.493 nan 8.250 nan 0.000 0.461 74 V N 1.948 121.877 119.914 0.026 0.000 2.925 74 V HA 0.264 4.384 4.120 0.000 0.000 0.311 74 V C -0.928 175.192 176.094 0.043 0.000 1.104 74 V CA -0.636 61.690 62.300 0.043 0.000 0.954 74 V CB 2.712 34.570 31.823 0.058 0.000 1.022 74 V HN 0.765 nan 8.190 nan 0.000 0.427 75 T N 5.998 120.588 114.554 0.061 0.000 2.733 75 T HA 0.385 4.735 4.350 0.000 0.000 0.294 75 T C 1.120 175.874 174.700 0.090 0.000 0.956 75 T CA -0.148 61.989 62.100 0.061 0.000 0.987 75 T CB 0.821 69.721 68.868 0.052 0.000 0.920 75 T HN 0.467 nan 8.240 nan 0.000 0.470 76 L N 2.101 123.370 121.223 0.077 0.000 2.095 76 L HA 0.348 4.688 4.340 0.000 0.000 0.204 76 L C 1.222 178.152 176.870 0.100 0.000 1.080 76 L CA 0.493 55.397 54.840 0.108 0.000 0.759 76 L CB -0.185 41.907 42.059 0.055 0.000 0.914 76 L HN 0.689 nan 8.230 nan 0.000 0.439 77 A N -1.445 121.417 122.820 0.069 0.000 2.567 77 A HA 0.567 4.887 4.320 0.000 0.000 0.291 77 A C -0.986 176.628 177.584 0.051 0.000 1.048 77 A CA -0.468 51.603 52.037 0.058 0.000 0.661 77 A CB 0.972 20.004 19.000 0.053 0.000 1.288 77 A HN -0.104 nan 8.150 nan 0.000 0.424 78 T N 1.843 116.424 114.554 0.045 0.000 2.833 78 T HA 0.597 4.947 4.350 0.000 0.000 0.297 78 T C -0.504 174.224 174.700 0.047 0.000 1.015 78 T CA -0.134 61.995 62.100 0.048 0.000 0.963 78 T CB 0.115 69.005 68.868 0.037 0.000 0.955 78 T HN 0.496 nan 8.240 nan 0.000 0.449 79 L N 2.670 123.932 121.223 0.066 0.000 2.322 79 L HA 0.803 5.143 4.340 0.000 0.000 0.269 79 L C -0.124 176.793 176.870 0.080 0.000 1.012 79 L CA -1.227 53.641 54.840 0.048 0.000 0.815 79 L CB 1.714 43.776 42.059 0.006 0.000 1.295 79 L HN 0.438 nan 8.230 nan 0.000 0.438 80 K N 1.443 121.871 120.400 0.047 0.000 2.656 80 K HA 0.235 4.555 4.320 0.000 0.000 0.253 80 K C 0.178 176.791 176.600 0.021 0.000 1.002 80 K CA -0.555 55.768 56.287 0.060 0.000 0.880 80 K CB 1.407 33.934 32.500 0.045 0.000 1.232 80 K HN 0.500 nan 8.250 nan 0.000 0.456 81 M N 2.571 122.178 119.600 0.012 0.000 2.128 81 M HA -0.228 4.252 4.480 0.000 0.000 0.253 81 M C 1.124 177.418 176.300 -0.010 0.000 1.079 81 M CA 2.851 58.141 55.300 -0.017 0.000 1.082 81 M CB -0.396 32.194 32.600 -0.017 0.000 1.335 81 M HN 0.661 nan 8.290 nan 0.000 0.401 82 S N -2.494 113.208 115.700 0.002 0.000 2.575 82 S HA 0.193 4.663 4.470 0.000 0.000 0.215 82 S C 1.245 175.846 174.600 0.001 0.000 0.966 82 S CA 0.209 58.409 58.200 0.001 0.000 0.911 82 S CB -0.094 63.109 63.200 0.004 0.000 0.780 82 S HN 0.345 nan 8.310 nan 0.000 0.514 83 V N 0.074 119.990 119.914 0.003 0.000 3.159 83 V HA 0.378 4.498 4.120 0.000 0.000 0.234 83 V C 0.292 176.387 176.094 0.001 0.000 1.313 83 V CA 0.333 62.635 62.300 0.003 0.000 1.271 83 V CB 0.317 32.144 31.823 0.008 0.000 1.053 83 V HN 0.597 nan 8.190 nan 0.000 0.476 84 Q N 0.283 120.083 119.800 -0.001 0.000 3.068 84 Q HA 0.253 4.593 4.340 0.000 0.000 0.209 84 Q C -2.728 173.263 176.000 -0.014 0.000 0.802 84 Q CA -0.941 54.859 55.803 -0.005 0.000 0.848 84 Q CB 2.450 31.190 28.738 0.002 0.000 1.459 84 Q HN 0.184 nan 8.270 nan 0.000 0.455 85 P HA 0.057 nan 4.420 nan 0.000 0.227 85 P C -0.425 176.842 177.300 -0.054 0.000 1.161 85 P CA 0.728 63.797 63.100 -0.051 0.000 0.788 85 P CB 0.553 32.221 31.700 -0.054 0.000 0.822 86 T N -0.828 113.708 114.554 -0.031 0.000 2.900 86 T HA 0.494 4.844 4.350 0.000 0.000 0.295 86 T C -1.029 173.667 174.700 -0.006 0.000 1.044 86 T CA -0.485 61.602 62.100 -0.022 0.000 0.995 86 T CB 2.217 71.074 68.868 -0.017 0.000 1.072 86 T HN -0.459 nan 8.240 nan 0.000 0.473 87 V N 1.907 121.822 119.914 0.003 0.000 2.577 87 V HA 0.595 4.715 4.120 0.000 0.000 0.303 87 V C -0.179 175.929 176.094 0.023 0.000 1.042 87 V CA -0.720 61.590 62.300 0.015 0.000 0.872 87 V CB 2.092 33.930 31.823 0.024 0.000 0.998 87 V HN 0.918 nan 8.190 nan 0.000 0.423 88 S N 4.189 119.903 115.700 0.023 0.000 2.457 88 S HA 0.534 5.004 4.470 0.000 0.000 0.289 88 S C 0.724 175.348 174.600 0.039 0.000 1.163 88 S CA -0.553 57.664 58.200 0.028 0.000 1.078 88 S CB 0.718 63.928 63.200 0.018 0.000 0.987 88 S HN 0.616 nan 8.310 nan 0.000 0.482 89 L N 4.257 125.517 121.223 0.062 0.000 2.477 89 L HA 0.307 4.647 4.340 0.000 0.000 0.220 89 L C 1.719 178.625 176.870 0.060 0.000 1.106 89 L CA 0.252 55.146 54.840 0.090 0.000 0.851 89 L CB -0.491 41.674 42.059 0.176 0.000 0.994 89 L HN 0.943 nan 8.230 nan 0.000 0.462 90 G N 0.836 109.665 108.800 0.047 0.000 2.273 90 G HA2 -0.145 3.815 3.960 0.000 0.000 0.280 90 G HA3 -0.145 3.815 3.960 0.000 0.000 0.280 90 G C 0.761 175.685 174.900 0.040 0.000 1.047 90 G CA 0.310 45.427 45.100 0.029 0.000 0.869 90 G HN 0.767 nan 8.290 nan 0.000 0.502 91 G N -1.236 107.608 108.800 0.073 0.000 2.545 91 G HA2 -0.064 3.896 3.960 0.000 0.000 0.279 91 G HA3 -0.064 3.896 3.960 0.000 0.000 0.279 91 G C 0.030 175.018 174.900 0.146 0.000 1.131 91 G CA 0.163 45.315 45.100 0.086 0.000 1.100 91 G HN 1.671 nan 8.290 nan 0.000 0.525 92 F N 1.472 121.414 119.950 -0.013 0.000 2.375 92 F HA 0.412 4.939 4.527 0.000 0.000 0.362 92 F C 0.671 176.452 175.800 -0.031 0.000 1.129 92 F CA -0.939 57.050 58.000 -0.017 0.000 1.154 92 F CB 0.460 39.452 39.000 -0.015 0.000 1.205 92 F HN 0.301 nan 8.300 nan 0.000 0.513 93 E N 6.800 127.231 120.200 0.385 0.000 2.283 93 E HA 0.430 4.781 4.350 0.000 0.000 0.278 93 E C -0.711 175.949 176.600 0.101 0.000 1.027 93 E CA -0.469 56.021 56.400 0.150 0.000 0.843 93 E CB 2.361 32.127 29.700 0.111 0.000 1.062 93 E HN 0.586 nan 8.360 nan 0.000 0.401 94 I N 1.749 122.290 120.570 -0.048 0.000 2.569 94 I HA 0.142 4.312 4.170 0.000 0.000 0.290 94 I C -0.381 175.725 176.117 -0.019 0.000 1.088 94 I CA -0.668 60.589 61.300 -0.073 0.000 1.047 94 I CB 2.388 40.258 38.000 -0.216 0.000 1.237 94 I HN 0.350 nan 8.210 nan 0.000 0.421 95 T N 7.330 121.899 114.554 0.025 0.000 2.737 95 T HA 0.233 4.583 4.350 0.000 0.000 0.296 95 T C -2.186 172.554 174.700 0.065 0.000 0.922 95 T CA -0.873 61.261 62.100 0.058 0.000 1.079 95 T CB 0.329 69.232 68.868 0.059 0.000 0.892 95 T HN 0.355 nan 8.240 nan 0.000 0.514 96 P HA 0.191 nan 4.420 nan 0.000 0.271 96 P C -2.470 174.848 177.300 0.030 0.000 1.233 96 P CA -1.248 61.913 63.100 0.101 0.000 0.789 96 P CB -0.305 31.461 31.700 0.110 0.000 0.951 97 P HA 0.183 nan 4.420 nan 0.000 0.274 97 P C -0.887 176.449 177.300 0.059 0.000 1.231 97 P CA -0.086 63.018 63.100 0.008 0.000 0.790 97 P CB 1.095 32.779 31.700 -0.027 0.000 0.951 98 V N 2.582 122.561 119.914 0.109 0.000 2.888 98 V HA 0.458 4.578 4.120 0.000 0.000 0.309 98 V C -1.285 174.871 176.094 0.104 0.000 1.114 98 V CA -0.733 61.617 62.300 0.083 0.000 0.940 98 V CB 2.461 34.309 31.823 0.041 0.000 1.021 98 V HN 0.297 nan 8.190 nan 0.000 0.426 99 V N 6.990 126.935 119.914 0.053 0.000 2.604 99 V HA 0.612 4.732 4.120 0.000 0.000 0.305 99 V C -0.372 175.726 176.094 0.007 0.000 1.043 99 V CA -0.509 61.798 62.300 0.012 0.000 0.888 99 V CB 1.661 33.457 31.823 -0.045 0.000 0.995 99 V HN 0.831 nan 8.190 nan 0.000 0.429 100 L N 5.641 126.890 121.223 0.043 0.000 2.333 100 L HA 0.943 5.283 4.340 0.000 0.000 0.269 100 L C -0.143 176.749 176.870 0.037 0.000 1.010 100 L CA -0.697 54.172 54.840 0.049 0.000 0.818 100 L CB 1.858 43.976 42.059 0.098 0.000 1.306 100 L HN 0.851 nan 8.230 nan 0.000 0.430 101 R N 0.517 121.035 120.500 0.031 0.000 2.829 101 R HA 0.553 4.893 4.340 0.000 0.000 0.284 101 R C -2.187 174.135 176.300 0.037 0.000 1.006 101 R CA -1.057 55.061 56.100 0.030 0.000 0.844 101 R CB 0.614 30.917 30.300 0.005 0.000 1.309 101 R HN 0.250 nan 8.270 nan 0.000 0.494 102 L N 2.189 123.438 121.223 0.044 0.000 2.265 102 L HA 0.366 4.706 4.340 0.000 0.000 0.288 102 L C 1.424 178.311 176.870 0.027 0.000 1.058 102 L CA 0.048 54.919 54.840 0.051 0.000 0.809 102 L CB 1.280 43.381 42.059 0.070 0.000 1.179 102 L HN 0.848 nan 8.230 nan 0.000 0.429 103 K N 2.595 123.009 120.400 0.023 0.000 2.365 103 K HA 0.019 4.339 4.320 0.000 0.000 0.199 103 K C -0.233 176.364 176.600 -0.004 0.000 1.045 103 K CA 0.746 57.039 56.287 0.011 0.000 0.962 103 K CB 0.181 32.689 32.500 0.014 0.000 0.759 103 K HN 0.795 nan 8.250 nan 0.000 0.469 104 C N -2.657 116.633 119.300 -0.017 0.000 3.259 104 C HA 0.659 5.119 4.460 0.000 0.000 0.451 104 C C -0.561 174.344 174.990 -0.141 0.000 0.923 104 C CA -0.492 58.492 59.018 -0.057 0.000 1.168 104 C CB 0.857 28.567 27.740 -0.050 0.000 1.590 104 C HN 0.444 nan 8.230 nan 0.000 0.644 105 G N 3.419 112.103 108.800 -0.194 0.000 2.380 105 G HA2 0.494 4.454 3.960 0.000 0.000 0.250 105 G HA3 0.494 4.454 3.960 0.000 0.000 0.250 105 G C 0.341 175.101 174.900 -0.233 0.000 1.578 105 G CA 0.288 45.114 45.100 -0.458 0.000 0.974 105 G HN 2.438 nan 8.290 nan 0.000 0.680 106 S N 1.240 116.851 115.700 -0.148 0.000 2.427 106 S HA 0.195 4.665 4.470 0.000 0.000 0.261 106 S C 2.060 176.721 174.600 0.102 0.000 1.091 106 S CA 2.243 60.444 58.200 0.001 0.000 1.251 106 S CB -0.650 62.567 63.200 0.027 0.000 1.160 106 S HN 2.931 nan 8.310 nan 0.000 0.436 107 G N 0.279 109.259 108.800 0.300 0.000 2.353 107 G HA2 0.279 4.239 3.960 0.000 0.000 0.615 107 G HA3 0.279 4.239 3.960 0.000 0.000 0.615 107 G C -3.480 171.494 174.900 0.123 0.000 1.280 107 G CA -0.490 44.769 45.100 0.265 0.000 1.000 107 G HN 0.637 nan 8.290 nan 0.000 0.516 108 P HA 0.705 nan 4.420 nan 0.000 0.283 108 P C -0.866 176.347 177.300 -0.144 0.000 1.278 108 P CA -0.630 62.467 63.100 -0.005 0.000 0.834 108 P CB 2.138 33.859 31.700 0.035 0.000 1.150 109 V N 1.292 121.161 119.914 -0.074 0.000 2.623 109 V HA 0.267 4.387 4.120 0.000 0.000 0.304 109 V C -0.365 175.747 176.094 0.030 0.000 1.054 109 V CA -0.630 61.585 62.300 -0.142 0.000 0.882 109 V CB 1.247 33.027 31.823 -0.071 0.000 1.002 109 V HN 0.581 nan 8.190 nan 0.000 0.424 110 H N 4.208 123.228 119.070 -0.084 0.000 2.481 110 H HA 0.688 5.244 4.556 0.000 0.000 0.339 110 H C -0.435 174.839 175.328 -0.089 0.000 1.131 110 H CA -0.915 55.075 56.048 -0.095 0.000 1.301 110 H CB 1.583 31.289 29.762 -0.093 0.000 1.476 110 H HN 0.501 nan 8.280 nan 0.000 0.529 111 I N 1.595 122.167 120.570 0.004 0.000 2.466 111 I HA 0.197 4.367 4.170 0.000 0.000 0.289 111 I C -0.064 176.003 176.117 -0.084 0.000 1.026 111 I CA -0.530 60.756 61.300 -0.023 0.000 1.078 111 I CB 1.661 39.656 38.000 -0.009 0.000 1.249 111 I HN 0.537 nan 8.210 nan 0.000 0.429 112 S N 4.473 120.164 115.700 -0.015 0.000 2.648 112 S HA 1.019 5.489 4.470 0.000 0.000 0.305 112 S C -0.410 174.239 174.600 0.082 0.000 1.094 112 S CA -0.153 58.037 58.200 -0.017 0.000 0.983 112 S CB 2.464 65.657 63.200 -0.012 0.000 1.101 112 S HN 1.037 nan 8.310 nan 0.000 0.514 113 G N 0.842 109.714 108.800 0.120 0.000 2.317 113 G HA2 0.388 4.348 3.960 0.000 0.000 0.293 113 G HA3 0.388 4.348 3.960 0.000 0.000 0.293 113 G C -2.244 172.765 174.900 0.182 0.000 1.287 113 G CA -0.837 44.353 45.100 0.149 0.000 0.850 113 G HN 0.805 nan 8.290 nan 0.000 0.515 114 Q N -0.565 119.318 119.800 0.137 0.000 2.301 114 Q HA 0.526 4.866 4.340 0.000 0.000 0.267 114 Q C -1.134 174.976 176.000 0.183 0.000 1.035 114 Q CA -0.987 54.916 55.803 0.167 0.000 0.856 114 Q CB 2.387 31.192 28.738 0.113 0.000 1.337 114 Q HN 0.579 nan 8.270 nan 0.000 0.450 115 H N 2.529 121.703 119.070 0.173 0.000 2.638 115 H HA 0.364 4.920 4.556 0.000 0.000 0.303 115 H C -1.467 174.011 175.328 0.249 0.000 1.034 115 H CA -0.678 55.478 56.048 0.180 0.000 1.225 115 H CB -0.066 29.880 29.762 0.306 0.000 1.394 115 H HN 0.502 nan 8.280 nan 0.000 0.477 116 L N 5.254 126.742 121.223 0.443 0.000 2.350 116 L HA 0.450 4.790 4.340 0.000 0.000 0.275 116 L C -0.185 176.780 176.870 0.160 0.000 1.099 116 L CA -0.874 54.106 54.840 0.235 0.000 0.808 116 L CB 1.358 43.502 42.059 0.141 0.000 1.149 116 L HN 0.275 nan 8.230 nan 0.000 0.442 117 V N 1.557 121.479 119.914 0.014 0.000 2.914 117 V HA 0.730 4.850 4.120 0.000 0.000 0.314 117 V C 0.478 176.497 176.094 -0.124 0.000 1.084 117 V CA -0.701 61.481 62.300 -0.198 0.000 0.963 117 V CB 1.574 33.265 31.823 -0.220 0.000 1.025 117 V HN 1.068 nan 8.190 nan 0.000 0.432 118 A N 0.000 122.711 122.820 -0.181 0.000 2.254 118 A HA 0.000 4.320 4.320 0.000 0.000 0.244 118 A CA 0.000 51.994 52.037 -0.072 0.000 0.836 118 A CB 0.000 18.971 19.000 -0.049 0.000 0.831 118 A HN 0.000 nan 8.150 nan 0.000 0.486