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_I 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 0.000 175.779 176.000 -0.369 0.000 1.003 15 Q CA 0.000 55.657 55.803 -0.243 0.000 1.022 15 Q CB 0.000 28.589 28.738 -0.249 0.000 1.108 16 N N 1.342 119.768 118.700 -0.457 0.000 2.269 16 N HA 0.680 5.420 4.740 0.000 0.000 0.304 16 N C -1.690 173.487 175.510 -0.555 0.000 1.072 16 N CA -0.317 52.495 53.050 -0.397 0.000 0.802 16 N CB 1.553 39.956 38.487 -0.140 0.000 1.348 16 N HN 0.327 nan 8.380 nan 0.000 0.484 17 Y N 0.670 121.033 120.300 0.105 0.000 2.536 17 Y HA 0.397 4.947 4.550 0.000 0.000 0.347 17 Y C -0.104 175.902 175.900 0.176 0.000 1.000 17 Y CA -1.264 56.909 58.100 0.122 0.000 1.051 17 Y CB 1.844 40.370 38.460 0.110 0.000 1.259 17 Y HN 0.345 nan 8.280 nan 0.000 0.468 18 L N 3.087 124.498 121.223 0.313 0.000 2.349 18 L HA 0.281 4.621 4.340 0.000 0.000 0.275 18 L C -1.169 175.879 176.870 0.296 0.000 1.115 18 L CA -0.249 54.728 54.840 0.230 0.000 0.820 18 L CB 0.458 42.601 42.059 0.139 0.000 1.135 18 L HN 0.598 nan 8.230 nan 0.000 0.445 19 F N 3.369 123.357 119.950 0.062 0.000 2.532 19 F HA 0.734 5.261 4.527 0.000 0.000 0.321 19 F C -0.006 175.753 175.800 -0.068 0.000 1.089 19 F CA -0.992 57.007 58.000 -0.001 0.000 0.926 19 F CB 2.037 40.975 39.000 -0.102 0.000 1.168 19 F HN 0.314 nan 8.300 nan 0.000 0.459 20 G N 4.657 112.786 108.800 -1.117 0.000 2.460 20 G HA2 0.414 4.374 3.960 0.000 0.000 0.299 20 G HA3 0.414 4.374 3.960 0.000 0.000 0.299 20 G C -0.993 173.438 174.900 -0.783 0.000 1.592 20 G CA -0.395 44.168 45.100 -0.894 0.000 1.008 20 G HN 1.090 nan 8.290 nan 0.000 0.513 21 C N 1.049 119.732 119.300 -1.029 0.000 2.470 21 C HA 0.912 5.372 4.460 0.000 0.000 0.350 21 C C 0.073 174.900 174.990 -0.272 0.000 1.341 21 C CA -0.537 58.068 59.018 -0.689 0.000 2.440 21 C CB 1.581 28.708 27.740 -1.022 0.000 2.295 21 C HN 0.773 nan 8.230 nan 0.000 0.645 22 E N 1.133 121.272 120.200 -0.102 0.000 2.294 22 E HA 0.569 4.919 4.350 0.000 0.000 0.272 22 E C -1.659 174.920 176.600 -0.036 0.000 0.896 22 E CA -0.417 55.942 56.400 -0.068 0.000 0.802 22 E CB 1.162 30.855 29.700 -0.010 0.000 1.267 22 E HN 0.801 nan 8.360 nan 0.000 0.406 23 L N 3.854 125.030 121.223 -0.079 0.000 2.322 23 L HA 0.603 4.943 4.340 0.000 0.000 0.281 23 L C -0.190 176.657 176.870 -0.038 0.000 1.014 23 L CA -0.806 54.018 54.840 -0.028 0.000 0.815 23 L CB 1.648 43.695 42.059 -0.020 0.000 1.247 23 L HN 0.318 nan 8.230 nan 0.000 0.421 24 K N 1.802 122.197 120.400 -0.007 0.000 2.471 24 K HA 0.551 4.871 4.320 0.000 0.000 0.252 24 K C 0.494 177.099 176.600 0.009 0.000 0.938 24 K CA -0.105 56.181 56.287 -0.002 0.000 0.796 24 K CB 2.252 34.748 32.500 -0.006 0.000 1.161 24 K HN 0.728 nan 8.250 nan 0.000 0.425 25 A N 2.877 125.705 122.820 0.013 0.000 1.238 25 A HA -0.315 4.005 4.320 0.000 0.000 0.396 25 A C 0.921 178.505 177.584 -0.000 0.000 5.549 25 A CA 2.672 54.710 52.037 0.002 0.000 1.063 25 A CB -0.794 18.205 19.000 -0.002 0.000 1.141 25 A HN 0.852 nan 8.150 nan 0.000 0.637 26 D N -1.081 119.321 120.400 0.004 0.000 2.535 26 D HA 0.243 4.883 4.640 0.000 0.000 0.229 26 D C 0.166 176.474 176.300 0.013 0.000 1.238 26 D CA 0.127 54.131 54.000 0.006 0.000 0.824 26 D CB 0.313 41.116 40.800 0.005 0.000 1.045 26 D HN 0.659 nan 8.370 nan 0.000 0.500 27 K N 1.083 121.492 120.400 0.014 0.000 2.156 27 K HA 0.252 4.572 4.320 0.000 0.000 0.271 27 K C -1.038 175.572 176.600 0.016 0.000 0.995 27 K CA -0.399 55.901 56.287 0.021 0.000 0.890 27 K CB 1.167 33.682 32.500 0.024 0.000 1.073 27 K HN -0.319 nan 8.250 nan 0.000 0.454 28 D N 2.557 122.961 120.400 0.007 0.000 2.505 28 D HA 0.131 4.771 4.640 0.000 0.000 0.249 28 D C -1.414 174.822 176.300 -0.107 0.000 1.082 28 D CA -0.251 53.715 54.000 -0.057 0.000 0.839 28 D CB 0.947 41.681 40.800 -0.109 0.000 1.317 28 D HN 0.396 nan 8.370 nan 0.000 0.497 29 Y N 2.233 122.424 120.300 -0.181 0.000 2.299 29 Y HA 0.248 4.798 4.550 0.000 0.000 0.326 29 Y C -0.226 175.518 175.900 -0.259 0.000 1.164 29 Y CA 0.004 58.039 58.100 -0.107 0.000 1.234 29 Y CB 0.723 39.186 38.460 0.004 0.000 1.219 29 Y HN 0.327 nan 8.280 nan 0.000 0.497 30 H N 7.516 126.285 119.070 -0.501 0.000 2.762 30 H HA 0.166 4.722 4.556 0.000 0.000 0.310 30 H C -1.469 173.799 175.328 -0.099 0.000 1.004 30 H CA -0.608 55.332 56.048 -0.180 0.000 1.267 30 H CB 0.782 30.439 29.762 -0.174 0.000 1.437 30 H HN 0.614 nan 8.280 nan 0.000 0.498 31 F N 5.244 125.298 119.950 0.174 0.000 2.410 31 F HA 0.394 4.921 4.527 0.000 0.000 0.349 31 F C -0.278 175.542 175.800 0.033 0.000 1.117 31 F CA -0.494 57.607 58.000 0.168 0.000 1.104 31 F CB 0.531 39.594 39.000 0.105 0.000 1.122 31 F HN 0.471 nan 8.300 nan 0.000 0.483 32 K N 4.703 124.681 120.400 -0.703 0.000 2.625 32 K HA 0.674 4.994 4.320 0.000 0.000 0.284 32 K C -2.116 174.134 176.600 -0.584 0.000 0.984 32 K CA -0.991 54.945 56.287 -0.586 0.000 0.865 32 K CB 1.495 33.844 32.500 -0.252 0.000 1.468 32 K HN 0.375 nan 8.250 nan 0.000 0.407 33 V N -1.398 118.232 119.914 -0.475 0.000 3.624 33 V HA 0.657 4.777 4.120 0.000 0.000 0.297 33 V C -0.948 175.002 176.094 -0.240 0.000 1.319 33 V CA -0.351 61.699 62.300 -0.418 0.000 0.990 33 V CB 1.325 32.722 31.823 -0.709 0.000 1.247 33 V HN 1.155 nan 8.190 nan 0.000 0.476 40 H N 1.279 120.413 119.070 0.107 0.000 3.207 40 H HA -0.110 4.446 4.556 0.000 0.000 0.291 40 H C -0.688 174.740 175.328 0.167 0.000 0.818 40 H CA 1.109 57.259 56.048 0.170 0.000 0.900 40 H CB -0.559 29.297 29.762 0.158 0.000 1.515 40 H HN 0.192 nan 8.280 nan 0.000 0.315 41 Q N 1.883 121.856 119.800 0.289 0.000 2.377 41 Q HA 0.616 4.956 4.340 0.000 0.000 0.271 41 Q C -1.254 174.835 176.000 0.148 0.000 1.077 41 Q CA -0.983 54.938 55.803 0.198 0.000 0.820 41 Q CB 1.837 30.648 28.738 0.121 0.000 1.347 41 Q HN 0.447 nan 8.270 nan 0.000 0.444 42 L N 1.812 123.053 121.223 0.031 0.000 2.294 42 L HA 0.615 4.955 4.340 0.000 0.000 0.283 42 L C -1.108 175.671 176.870 -0.151 0.000 1.015 42 L CA 0.233 54.930 54.840 -0.238 0.000 0.831 42 L CB 1.628 43.380 42.059 -0.510 0.000 1.217 42 L HN 0.554 nan 8.230 nan 0.000 0.420 43 S N 5.979 121.611 115.700 -0.114 0.000 2.461 43 S HA 0.565 5.035 4.470 0.000 0.000 0.322 43 S C -0.333 174.265 174.600 -0.003 0.000 1.063 43 S CA -0.648 57.545 58.200 -0.011 0.000 1.120 43 S CB -0.061 63.157 63.200 0.030 0.000 0.968 43 S HN 0.589 nan 8.310 nan 0.000 0.467 44 L N 5.313 126.540 121.223 0.007 0.000 2.397 44 L HA 0.470 4.810 4.340 0.000 0.000 0.271 44 L C 1.571 178.478 176.870 0.063 0.000 1.148 44 L CA -0.618 54.236 54.840 0.023 0.000 0.825 44 L CB 0.533 42.564 42.059 -0.046 0.000 1.117 44 L HN 0.600 nan 8.230 nan 0.000 0.456 45 R N 0.795 121.323 120.500 0.047 0.000 2.006 45 R HA 0.236 4.576 4.340 0.000 0.000 0.181 45 R C 0.205 176.522 176.300 0.029 0.000 1.617 45 R CA 0.725 56.849 56.100 0.040 0.000 1.276 45 R CB 0.025 30.341 30.300 0.028 0.000 1.107 45 R HN 0.756 nan 8.270 nan 0.000 0.474 46 T N -0.493 114.065 114.554 0.007 0.000 2.856 46 T HA 0.636 4.986 4.350 0.000 0.000 0.283 46 T C -0.276 174.417 174.700 -0.012 0.000 1.008 46 T CA -0.688 61.412 62.100 0.000 0.000 0.997 46 T CB 2.214 71.078 68.868 -0.008 0.000 0.992 46 T HN -0.116 nan 8.240 nan 0.000 0.454 47 V N 3.184 123.094 119.914 -0.007 0.000 2.448 47 V HA 0.774 4.894 4.120 0.000 0.000 0.295 47 V C -0.167 175.918 176.094 -0.015 0.000 1.025 47 V CA -0.626 61.664 62.300 -0.017 0.000 0.859 47 V CB 1.226 33.041 31.823 -0.013 0.000 0.988 47 V HN 1.269 nan 8.190 nan 0.000 0.431 48 S N 4.416 120.108 115.700 -0.014 0.000 2.550 48 S HA 0.745 5.215 4.470 0.000 0.000 0.270 48 S C -0.971 173.614 174.600 -0.025 0.000 1.145 48 S CA -0.949 57.244 58.200 -0.012 0.000 0.852 48 S CB 1.450 64.656 63.200 0.009 0.000 1.119 48 S HN 0.421 nan 8.310 nan 0.000 0.465 49 L N 1.322 122.506 121.223 -0.065 0.000 2.453 49 L HA 0.662 5.002 4.340 0.000 0.000 0.261 49 L C 1.020 177.904 176.870 0.024 0.000 1.179 49 L CA -0.326 54.437 54.840 -0.129 0.000 0.813 49 L CB 0.551 42.497 42.059 -0.188 0.000 1.110 49 L HN 0.982 nan 8.230 nan 0.000 0.466 50 G N -0.444 108.344 108.800 -0.020 0.000 2.597 50 G HA2 0.494 4.454 3.960 0.000 0.000 0.317 50 G HA3 0.494 4.454 3.960 0.000 0.000 0.317 50 G C 0.649 175.588 174.900 0.065 0.000 1.230 50 G CA 0.014 45.211 45.100 0.160 0.000 0.996 50 G HN 0.791 nan 8.290 nan 0.000 0.490 51 A N 0.047 122.923 122.820 0.093 0.000 1.906 51 A HA -0.114 4.206 4.320 0.000 0.000 0.222 51 A C 2.456 180.053 177.584 0.022 0.000 1.282 51 A CA 3.142 55.205 52.037 0.042 0.000 0.675 51 A CB -1.419 17.606 19.000 0.042 0.000 0.838 51 A HN 1.413 nan 8.150 nan 0.000 0.469 52 G N -1.189 107.623 108.800 0.019 0.000 2.800 52 G HA2 0.321 4.281 3.960 0.000 0.000 0.190 52 G HA3 0.321 4.281 3.960 0.000 0.000 0.190 52 G C 0.996 175.901 174.900 0.009 0.000 1.468 52 G CA 1.541 46.648 45.100 0.012 0.000 0.840 52 G HN 2.018 nan 8.290 nan 0.000 0.588 53 A N -0.606 122.219 122.820 0.009 0.000 1.419 53 A HA -0.106 4.214 4.320 0.000 0.000 0.214 53 A C 0.534 178.151 177.584 0.054 0.000 1.169 53 A CA 1.471 53.528 52.037 0.033 0.000 0.856 53 A CB -1.197 17.760 19.000 -0.072 0.000 1.028 53 A HN 0.679 nan 8.150 nan 0.000 0.167 54 K N 1.896 122.346 120.400 0.083 0.000 2.219 54 K HA 0.220 4.540 4.320 0.000 0.000 0.258 54 K C 0.382 177.032 176.600 0.084 0.000 1.008 54 K CA 0.069 56.393 56.287 0.062 0.000 0.928 54 K CB 0.481 33.009 32.500 0.047 0.000 0.983 54 K HN 0.631 nan 8.250 nan 0.000 0.484 55 D N 2.392 122.825 120.400 0.055 0.000 2.911 55 D HA -0.057 4.583 4.640 0.000 0.000 0.233 55 D C -0.625 175.715 176.300 0.066 0.000 1.134 55 D CA 0.070 54.105 54.000 0.058 0.000 1.011 55 D CB -0.370 40.450 40.800 0.033 0.000 1.174 55 D HN 0.444 nan 8.370 nan 0.000 0.440 56 E N -0.617 119.640 120.200 0.096 0.000 2.232 56 E HA 0.376 4.726 4.350 0.000 0.000 0.264 56 E C -0.246 176.399 176.600 0.075 0.000 0.973 56 E CA -1.289 55.139 56.400 0.047 0.000 0.849 56 E CB 1.195 30.886 29.700 -0.016 0.000 1.198 56 E HN 0.017 nan 8.360 nan 0.000 0.407 57 L N 1.414 122.638 121.223 0.001 0.000 2.503 57 L HA 0.029 4.369 4.340 0.000 0.000 0.287 57 L C -0.634 176.184 176.870 -0.087 0.000 1.252 57 L CA 1.044 55.888 54.840 0.006 0.000 0.835 57 L CB 0.073 42.120 42.059 -0.020 0.000 1.099 57 L HN 0.567 nan 8.230 nan 0.000 0.516 58 H N 5.110 124.176 119.070 -0.007 0.000 3.017 58 H HA 0.451 5.007 4.556 0.000 0.000 0.340 58 H C -1.120 174.203 175.328 -0.009 0.000 1.014 58 H CA -0.480 55.561 56.048 -0.011 0.000 1.341 58 H CB 1.436 31.189 29.762 -0.015 0.000 1.739 58 H HN 0.468 nan 8.280 nan 0.000 0.506 59 I N 3.820 124.430 120.570 0.066 0.000 2.418 59 I HA 0.216 4.386 4.170 0.000 0.000 0.287 59 I C -0.193 175.950 176.117 0.044 0.000 1.008 59 I CA -0.934 60.394 61.300 0.047 0.000 1.104 59 I CB 2.256 40.266 38.000 0.016 0.000 1.264 59 I HN 0.126 nan 8.210 nan 0.000 0.438 60 V N 6.214 126.151 119.914 0.037 0.000 2.370 60 V HA 0.308 4.428 4.120 0.000 0.000 0.283 60 V C 0.004 176.098 176.094 -0.000 0.000 1.023 60 V CA -0.499 61.811 62.300 0.017 0.000 0.857 60 V CB 1.447 33.273 31.823 0.004 0.000 0.985 60 V HN 0.833 nan 8.190 nan 0.000 0.443 61 E N 4.644 124.840 120.200 -0.007 0.000 2.227 61 E HA 0.855 5.205 4.350 0.000 0.000 0.268 61 E C -0.802 175.779 176.600 -0.031 0.000 0.907 61 E CA -0.914 55.478 56.400 -0.014 0.000 0.786 61 E CB 2.342 32.041 29.700 -0.001 0.000 1.191 61 E HN 0.662 nan 8.360 nan 0.000 0.411 62 A N 2.556 125.345 122.820 -0.050 0.000 2.355 62 A HA 0.490 4.810 4.320 0.000 0.000 0.324 62 A C -0.855 176.710 177.584 -0.032 0.000 1.117 62 A CA -0.712 51.286 52.037 -0.065 0.000 0.785 62 A CB 1.488 20.397 19.000 -0.152 0.000 1.254 62 A HN 0.762 nan 8.150 nan 0.000 0.453 63 E N 0.612 120.806 120.200 -0.011 0.000 2.235 63 E HA 0.588 4.938 4.350 0.000 0.000 0.252 63 E C -0.800 175.820 176.600 0.033 0.000 0.886 63 E CA -0.323 56.086 56.400 0.015 0.000 0.767 63 E CB 1.363 31.079 29.700 0.026 0.000 1.205 63 E HN 0.963 nan 8.360 nan 0.000 0.421 64 A N 4.028 126.867 122.820 0.033 0.000 2.594 64 A HA 0.567 4.887 4.320 0.000 0.000 0.291 64 A C -0.759 176.856 177.584 0.052 0.000 1.105 64 A CA -0.782 51.284 52.037 0.048 0.000 0.694 64 A CB 1.403 20.430 19.000 0.044 0.000 1.291 64 A HN 0.669 nan 8.150 nan 0.000 0.410 65 M N 1.565 121.198 119.600 0.055 0.000 2.245 65 M HA 0.148 4.628 4.480 0.000 0.000 0.330 65 M C 0.543 176.888 176.300 0.074 0.000 1.098 65 M CA 0.131 55.464 55.300 0.054 0.000 1.172 65 M CB 0.421 33.047 32.600 0.042 0.000 1.467 65 M HN 0.935 nan 8.290 nan 0.000 0.454 66 N N 0.693 119.436 118.700 0.073 0.000 2.502 66 N HA 0.083 4.823 4.740 0.000 0.000 0.280 66 N C 0.415 176.002 175.510 0.129 0.000 1.223 66 N CA -0.578 52.536 53.050 0.107 0.000 0.966 66 N CB 0.220 38.764 38.487 0.096 0.000 1.203 66 N HN 0.598 nan 8.380 nan 0.000 0.565 67 Y N 0.039 120.360 120.300 0.034 0.000 2.096 67 Y HA -0.302 4.248 4.550 0.000 0.000 0.276 67 Y C 1.455 177.369 175.900 0.023 0.000 1.209 67 Y CA 2.410 60.527 58.100 0.028 0.000 1.137 67 Y CB -0.321 38.154 38.460 0.024 0.000 0.956 67 Y HN 0.731 nan 8.280 nan 0.000 0.506 68 E N -1.302 118.791 120.200 -0.179 0.000 2.046 68 E HA 0.118 4.468 4.350 0.000 0.000 0.190 68 E C 2.074 178.568 176.600 -0.177 0.000 0.982 68 E CA 1.613 57.851 56.400 -0.270 0.000 0.800 68 E CB -0.543 29.089 29.700 -0.113 0.000 0.756 68 E HN 0.551 nan 8.360 nan 0.000 0.449 69 G N -0.611 108.140 108.800 -0.082 0.000 3.609 69 G HA2 -0.134 3.826 3.960 0.000 0.000 0.219 69 G HA3 -0.134 3.826 3.960 0.000 0.000 0.219 69 G C 0.194 175.082 174.900 -0.019 0.000 0.951 69 G CA 0.008 45.077 45.100 -0.052 0.000 0.867 69 G HN 0.284 nan 8.290 nan 0.000 0.478 70 S N 2.155 117.849 115.700 -0.011 0.000 2.585 70 S HA 0.629 5.099 4.470 0.000 0.000 0.273 70 S C -2.424 172.186 174.600 0.018 0.000 1.339 70 S CA -0.953 57.249 58.200 0.004 0.000 1.028 70 S CB 1.898 65.102 63.200 0.007 0.000 0.906 70 S HN 0.353 nan 8.310 nan 0.000 0.528 71 P HA 0.485 nan 4.420 nan 0.000 0.290 71 P C -0.709 176.611 177.300 0.033 0.000 1.276 71 P CA -0.704 62.414 63.100 0.030 0.000 0.808 71 P CB 0.772 32.489 31.700 0.029 0.000 0.966 72 I N -0.493 120.101 120.570 0.040 0.000 2.693 72 I HA 0.598 4.768 4.170 0.000 0.000 0.303 72 I C -0.223 175.915 176.117 0.035 0.000 1.025 72 I CA -1.305 60.019 61.300 0.040 0.000 1.086 72 I CB 2.344 40.375 38.000 0.051 0.000 1.268 72 I HN 0.051 nan 8.210 nan 0.000 0.440 73 K N 3.403 123.822 120.400 0.030 0.000 2.206 73 K HA 0.745 5.065 4.320 0.000 0.000 0.264 73 K C -1.256 175.361 176.600 0.027 0.000 0.967 73 K CA -0.732 55.569 56.287 0.023 0.000 0.844 73 K CB 2.544 35.055 32.500 0.019 0.000 1.099 73 K HN 0.429 nan 8.250 nan 0.000 0.441 74 V N 1.794 121.720 119.914 0.020 0.000 2.925 74 V HA 0.259 4.379 4.120 0.000 0.000 0.311 74 V C -0.610 175.497 176.094 0.020 0.000 1.104 74 V CA -0.803 61.517 62.300 0.034 0.000 0.954 74 V CB 2.657 34.514 31.823 0.056 0.000 1.022 74 V HN 0.776 nan 8.190 nan 0.000 0.427 75 T N 5.230 119.807 114.554 0.039 0.000 2.728 75 T HA 0.383 4.733 4.350 0.000 0.000 0.296 75 T C 1.131 175.860 174.700 0.049 0.000 0.940 75 T CA -0.187 61.934 62.100 0.034 0.000 1.013 75 T CB 0.745 69.636 68.868 0.038 0.000 0.912 75 T HN 0.441 nan 8.240 nan 0.000 0.484 76 L N 1.773 123.004 121.223 0.014 0.000 2.270 76 L HA 0.395 4.735 4.340 0.000 0.000 0.210 76 L C 1.180 178.082 176.870 0.054 0.000 1.104 76 L CA 0.257 55.110 54.840 0.022 0.000 0.804 76 L CB -0.130 41.892 42.059 -0.060 0.000 0.937 76 L HN 0.762 nan 8.230 nan 0.000 0.450 77 A N -1.353 121.490 122.820 0.039 0.000 2.550 77 A HA 0.526 4.846 4.320 0.000 0.000 0.295 77 A C -0.869 176.739 177.584 0.040 0.000 1.001 77 A CA -0.484 51.578 52.037 0.042 0.000 0.660 77 A CB 0.776 19.798 19.000 0.036 0.000 1.308 77 A HN -0.149 nan 8.150 nan 0.000 0.426 78 T N 1.803 116.382 114.554 0.041 0.000 2.809 78 T HA 0.599 4.949 4.350 0.000 0.000 0.296 78 T C -0.501 174.230 174.700 0.051 0.000 1.015 78 T CA -0.020 62.108 62.100 0.048 0.000 0.954 78 T CB 0.020 68.910 68.868 0.037 0.000 0.950 78 T HN 0.486 nan 8.240 nan 0.000 0.450 79 L N 2.819 124.087 121.223 0.074 0.000 2.322 79 L HA 0.751 5.092 4.340 0.000 0.000 0.269 79 L C -0.009 176.915 176.870 0.090 0.000 1.012 79 L CA -0.936 53.939 54.840 0.058 0.000 0.815 79 L CB 1.726 43.794 42.059 0.014 0.000 1.295 79 L HN 0.377 nan 8.230 nan 0.000 0.438 80 K N 0.929 121.360 120.400 0.051 0.000 2.571 80 K HA 0.203 4.523 4.320 0.000 0.000 0.252 80 K C 0.114 176.730 176.600 0.027 0.000 0.956 80 K CA -0.636 55.689 56.287 0.064 0.000 0.822 80 K CB 1.839 34.372 32.500 0.054 0.000 1.286 80 K HN 0.470 nan 8.250 nan 0.000 0.439 81 M N 2.363 121.977 119.600 0.023 0.000 2.080 81 M HA -0.144 4.336 4.480 0.000 0.000 0.260 81 M C 1.509 177.813 176.300 0.008 0.000 1.068 81 M CA 2.660 57.961 55.300 0.003 0.000 1.109 81 M CB -0.226 32.377 32.600 0.004 0.000 1.342 81 M HN 0.638 nan 8.290 nan 0.000 0.405 82 S N -2.023 113.686 115.700 0.015 0.000 2.561 82 S HA 0.049 4.519 4.470 0.000 0.000 0.225 82 S C 1.419 176.026 174.600 0.011 0.000 0.977 82 S CA 0.662 58.869 58.200 0.012 0.000 0.926 82 S CB -0.405 62.803 63.200 0.014 0.000 0.769 82 S HN 0.343 nan 8.310 nan 0.000 0.533 83 V N 0.140 120.061 119.914 0.012 0.000 2.950 83 V HA 0.348 4.468 4.120 0.000 0.000 0.231 83 V C 0.489 176.588 176.094 0.008 0.000 1.205 83 V CA 0.308 62.614 62.300 0.011 0.000 1.239 83 V CB 0.134 31.966 31.823 0.015 0.000 1.050 83 V HN 0.536 nan 8.190 nan 0.000 0.498 84 Q N 0.386 120.191 119.800 0.009 0.000 2.589 84 Q HA 0.300 4.640 4.340 0.000 0.000 0.245 84 Q C -2.572 173.428 176.000 -0.000 0.000 0.931 84 Q CA -1.404 54.402 55.803 0.006 0.000 0.730 84 Q CB 2.691 31.435 28.738 0.010 0.000 1.315 84 Q HN 0.213 nan 8.270 nan 0.000 0.469 85 P HA 0.055 nan 4.420 nan 0.000 0.231 85 P C -0.524 176.763 177.300 -0.022 0.000 1.168 85 P CA 0.642 63.729 63.100 -0.021 0.000 0.779 85 P CB 0.568 32.257 31.700 -0.018 0.000 0.844 86 T N -0.762 113.786 114.554 -0.011 0.000 2.933 86 T HA 0.452 4.802 4.350 0.000 0.000 0.305 86 T C -1.083 173.618 174.700 0.000 0.000 1.092 86 T CA -0.447 61.648 62.100 -0.008 0.000 1.008 86 T CB 2.151 71.014 68.868 -0.008 0.000 1.102 86 T HN -0.468 nan 8.240 nan 0.000 0.469 87 V N 2.109 122.025 119.914 0.005 0.000 2.588 87 V HA 0.633 4.753 4.120 0.000 0.000 0.304 87 V C -0.100 176.005 176.094 0.019 0.000 1.042 87 V CA -0.758 61.551 62.300 0.015 0.000 0.877 87 V CB 2.010 33.846 31.823 0.023 0.000 0.996 87 V HN 0.891 nan 8.190 nan 0.000 0.425 88 S N 4.358 120.071 115.700 0.022 0.000 2.488 88 S HA 0.453 4.923 4.470 0.000 0.000 0.310 88 S C 0.852 175.478 174.600 0.043 0.000 1.093 88 S CA -0.581 57.635 58.200 0.026 0.000 1.129 88 S CB 0.259 63.468 63.200 0.016 0.000 0.989 88 S HN 0.603 nan 8.310 nan 0.000 0.479 89 L N 4.098 125.361 121.223 0.067 0.000 2.376 89 L HA 0.204 4.544 4.340 0.000 0.000 0.219 89 L C 1.718 178.643 176.870 0.092 0.000 1.133 89 L CA 0.443 55.351 54.840 0.114 0.000 0.816 89 L CB -0.693 41.481 42.059 0.191 0.000 0.933 89 L HN 0.854 nan 8.230 nan 0.000 0.449 90 G N 0.703 109.541 108.800 0.064 0.000 2.370 90 G HA2 -0.056 3.904 3.960 0.000 0.000 0.293 90 G HA3 -0.056 3.904 3.960 0.000 0.000 0.293 90 G C 0.796 175.728 174.900 0.054 0.000 0.992 90 G CA 0.310 45.437 45.100 0.045 0.000 1.247 90 G HN 0.825 nan 8.290 nan 0.000 0.505 91 G N -0.614 108.232 108.800 0.077 0.000 2.326 91 G HA2 -0.102 3.858 3.960 0.000 0.000 0.286 91 G HA3 -0.102 3.858 3.960 0.000 0.000 0.286 91 G C 0.181 175.164 174.900 0.137 0.000 1.096 91 G CA 0.240 45.390 45.100 0.084 0.000 1.003 91 G HN 1.829 nan 8.290 nan 0.000 0.503 92 F N 1.136 121.081 119.950 -0.010 0.000 2.405 92 F HA 0.433 4.960 4.527 0.000 0.000 0.358 92 F C 0.711 176.500 175.800 -0.018 0.000 1.151 92 F CA -0.873 57.121 58.000 -0.010 0.000 1.161 92 F CB 0.417 39.412 39.000 -0.008 0.000 1.245 92 F HN 0.287 nan 8.300 nan 0.000 0.545 93 E N 6.815 127.229 120.200 0.357 0.000 2.229 93 E HA 0.371 4.721 4.350 0.000 0.000 0.283 93 E C -0.607 176.139 176.600 0.243 0.000 1.030 93 E CA -0.243 56.279 56.400 0.203 0.000 0.836 93 E CB 1.614 31.385 29.700 0.119 0.000 1.068 93 E HN 0.558 nan 8.360 nan 0.000 0.401 94 I N 2.224 122.856 120.570 0.103 0.000 2.545 94 I HA 0.207 4.377 4.170 0.000 0.000 0.292 94 I C -0.208 175.957 176.117 0.080 0.000 1.040 94 I CA -0.862 60.485 61.300 0.079 0.000 1.068 94 I CB 2.259 40.229 38.000 -0.051 0.000 1.251 94 I HN 0.361 nan 8.210 nan 0.000 0.424 95 T N 6.474 121.089 114.554 0.102 0.000 2.794 95 T HA 0.271 4.621 4.350 0.000 0.000 0.296 95 T C -2.359 172.406 174.700 0.109 0.000 0.949 95 T CA -0.996 61.171 62.100 0.111 0.000 1.101 95 T CB 0.646 69.575 68.868 0.102 0.000 0.905 95 T HN 0.289 nan 8.240 nan 0.000 0.516 96 P HA 0.244 nan 4.420 nan 0.000 0.272 96 P C -2.062 175.249 177.300 0.018 0.000 1.230 96 P CA -1.231 61.913 63.100 0.073 0.000 0.788 96 P CB -0.278 31.404 31.700 -0.031 0.000 0.949 97 P HA 0.261 nan 4.420 nan 0.000 0.274 97 P C -1.095 176.259 177.300 0.090 0.000 1.256 97 P CA -0.085 63.011 63.100 -0.007 0.000 0.795 97 P CB 0.808 32.491 31.700 -0.030 0.000 1.038 98 V N -0.019 119.995 119.914 0.166 0.000 3.048 98 V HA 0.417 4.537 4.120 0.000 0.000 0.303 98 V C -1.333 174.874 176.094 0.189 0.000 1.214 98 V CA -0.694 61.705 62.300 0.164 0.000 0.984 98 V CB 2.474 34.385 31.823 0.145 0.000 1.054 98 V HN 0.309 nan 8.190 nan 0.000 0.430 99 V N 6.354 126.329 119.914 0.102 0.000 2.588 99 V HA 0.607 4.727 4.120 0.000 0.000 0.304 99 V C -0.588 175.515 176.094 0.014 0.000 1.042 99 V CA -0.619 61.697 62.300 0.028 0.000 0.877 99 V CB 1.555 33.344 31.823 -0.056 0.000 0.996 99 V HN 0.730 nan 8.190 nan 0.000 0.425 100 L N 5.814 127.062 121.223 0.042 0.000 2.322 100 L HA 0.877 5.217 4.340 0.000 0.000 0.281 100 L C 0.010 176.883 176.870 0.005 0.000 1.014 100 L CA -0.471 54.379 54.840 0.018 0.000 0.815 100 L CB 1.630 43.705 42.059 0.026 0.000 1.247 100 L HN 0.871 nan 8.230 nan 0.000 0.421 101 R N 2.058 122.552 120.500 -0.009 0.000 2.716 101 R HA 0.668 5.008 4.340 0.000 0.000 0.271 101 R C -2.017 174.283 176.300 -0.000 0.000 1.028 101 R CA -1.053 55.044 56.100 -0.006 0.000 0.883 101 R CB 1.181 31.473 30.300 -0.014 0.000 1.250 101 R HN 0.253 nan 8.270 nan 0.000 0.465 102 L N 2.559 123.786 121.223 0.007 0.000 2.260 102 L HA 0.350 4.690 4.340 0.000 0.000 0.289 102 L C 1.417 178.286 176.870 -0.002 0.000 1.057 102 L CA 0.102 54.951 54.840 0.015 0.000 0.811 102 L CB 1.218 43.296 42.059 0.032 0.000 1.184 102 L HN 0.867 nan 8.230 nan 0.000 0.429 103 K N 1.337 121.735 120.400 -0.004 0.000 2.167 103 K HA 0.065 4.385 4.320 0.000 0.000 0.203 103 K C 0.294 176.878 176.600 -0.027 0.000 1.052 103 K CA 0.716 56.996 56.287 -0.010 0.000 0.956 103 K CB 0.291 32.789 32.500 -0.004 0.000 0.735 103 K HN 0.634 nan 8.250 nan 0.000 0.451 104 C N -1.064 118.210 119.300 -0.044 0.000 3.108 104 C HA 0.753 5.213 4.460 0.000 0.000 0.321 104 C C 0.079 174.957 174.990 -0.188 0.000 1.357 104 C CA 0.091 59.053 59.018 -0.093 0.000 1.562 104 C CB 1.113 28.803 27.740 -0.084 0.000 2.003 104 C HN 0.874 nan 8.230 nan 0.000 0.460 105 G N 1.428 110.038 108.800 -0.317 0.000 2.741 105 G HA2 0.014 3.974 3.960 0.000 0.000 0.222 105 G HA3 0.014 3.974 3.960 0.000 0.000 0.222 105 G C 0.127 174.848 174.900 -0.298 0.000 1.364 105 G CA 0.552 45.252 45.100 -0.668 0.000 0.866 105 G HN 1.927 nan 8.290 nan 0.000 0.555 106 S N -1.787 113.825 115.700 -0.146 0.000 2.702 106 S HA 0.551 5.021 4.470 0.000 0.000 0.257 106 S C 2.156 176.851 174.600 0.157 0.000 0.981 106 S CA 1.009 59.232 58.200 0.038 0.000 1.414 106 S CB 0.231 63.429 63.200 -0.003 0.000 1.239 106 S HN 2.925 nan 8.310 nan 0.000 0.676 107 G N 3.415 112.491 108.800 0.460 0.000 2.602 107 G HA2 -0.252 3.708 3.960 0.000 0.000 0.306 107 G HA3 -0.252 3.708 3.960 0.000 0.000 0.306 107 G C -2.372 172.536 174.900 0.013 0.000 1.301 107 G CA 0.172 45.349 45.100 0.129 0.000 0.974 107 G HN 0.618 nan 8.290 nan 0.000 0.547 108 P HA 0.369 nan 4.420 nan 0.000 0.268 108 P C -0.402 176.708 177.300 -0.317 0.000 1.208 108 P CA 0.206 63.189 63.100 -0.195 0.000 0.777 108 P CB 0.932 32.473 31.700 -0.265 0.000 0.875 109 V N 3.126 122.835 119.914 -0.341 0.000 2.482 109 V HA 0.258 4.378 4.120 0.000 0.000 0.295 109 V C 0.287 176.173 176.094 -0.347 0.000 1.026 109 V CA -0.657 61.455 62.300 -0.314 0.000 0.856 109 V CB 1.015 32.742 31.823 -0.159 0.000 1.001 109 V HN 0.592 nan 8.190 nan 0.000 0.424 110 H N 4.824 123.832 119.070 -0.103 0.000 2.481 110 H HA 0.639 5.195 4.556 0.000 0.000 0.339 110 H C -0.700 174.546 175.328 -0.136 0.000 1.131 110 H CA -0.370 55.606 56.048 -0.120 0.000 1.301 110 H CB 2.415 32.111 29.762 -0.110 0.000 1.476 110 H HN 0.462 nan 8.280 nan 0.000 0.529 111 I N 2.162 122.688 120.570 -0.073 0.000 2.500 111 I HA 0.065 4.235 4.170 0.000 0.000 0.286 111 I C 0.031 176.013 176.117 -0.225 0.000 1.063 111 I CA -0.467 60.752 61.300 -0.136 0.000 1.062 111 I CB 1.724 39.626 38.000 -0.163 0.000 1.223 111 I HN 0.522 nan 8.210 nan 0.000 0.435 112 S N 4.394 120.013 115.700 -0.135 0.000 2.718 112 S HA 1.009 5.480 4.470 0.000 0.000 0.300 112 S C -0.139 174.445 174.600 -0.026 0.000 1.117 112 S CA -0.140 57.980 58.200 -0.134 0.000 1.002 112 S CB 2.551 65.704 63.200 -0.079 0.000 1.092 112 S HN 0.973 nan 8.310 nan 0.000 0.542 113 G N 0.189 109.015 108.800 0.043 0.000 2.360 113 G HA2 0.429 4.389 3.960 0.000 0.000 0.276 113 G HA3 0.429 4.389 3.960 0.000 0.000 0.276 113 G C -2.191 172.815 174.900 0.177 0.000 1.256 113 G CA -0.773 44.410 45.100 0.137 0.000 0.890 113 G HN 0.786 nan 8.290 nan 0.000 0.486 114 Q N -0.857 119.029 119.800 0.143 0.000 2.433 114 Q HA 0.496 4.836 4.340 0.000 0.000 0.279 114 Q C -1.496 174.568 176.000 0.106 0.000 1.105 114 Q CA -0.977 54.912 55.803 0.143 0.000 0.815 114 Q CB 2.676 31.465 28.738 0.085 0.000 1.403 114 Q HN 0.538 nan 8.270 nan 0.000 0.435 115 H N 2.223 121.367 119.070 0.124 0.000 2.691 115 H HA 0.359 4.915 4.556 0.000 0.000 0.281 115 H C -1.329 174.102 175.328 0.173 0.000 1.121 115 H CA -0.398 55.759 56.048 0.182 0.000 1.254 115 H CB -0.012 29.981 29.762 0.385 0.000 1.390 115 H HN 0.478 nan 8.280 nan 0.000 0.491 116 L N 5.429 126.865 121.223 0.355 0.000 2.331 116 L HA 0.341 4.681 4.340 0.000 0.000 0.278 116 L C -0.168 176.803 176.870 0.167 0.000 1.106 116 L CA -0.683 54.261 54.840 0.174 0.000 0.824 116 L CB 1.124 43.241 42.059 0.097 0.000 1.142 116 L HN 0.227 nan 8.230 nan 0.000 0.443 117 V N 1.915 121.814 119.914 -0.025 0.000 2.914 117 V HA 0.878 4.998 4.120 0.000 0.000 0.314 117 V C 0.306 176.309 176.094 -0.153 0.000 1.084 117 V CA -0.487 61.693 62.300 -0.200 0.000 0.963 117 V CB 1.401 33.087 31.823 -0.227 0.000 1.025 117 V HN 1.094 nan 8.190 nan 0.000 0.432 118 A N 0.000 122.712 122.820 -0.180 0.000 2.254 118 A HA 0.000 4.320 4.320 0.000 0.000 0.244 118 A CA 0.000 51.985 52.037 -0.087 0.000 0.836 118 A CB 0.000 18.962 19.000 -0.064 0.000 0.831 118 A HN 0.000 nan 8.150 nan 0.000 0.486