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 3lhn_1_B DATA FIRST_RESID 44 DATA SEQUENCE GDTSQNALDW PGVYEGVLPC ASCEGIQTTL TLQADNSFEL KSIYLGKDES DATA SEQUENCE IFKVAGKFDW DSNGSKITLS DGSKYLVGEN QLLXLDTEGN RITGGLAEHY DATA SEQUENCE ILKKKG 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 44 G HA2 0.000 nan 3.960 nan 0.000 0.244 44 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 44 G C 0.000 174.888 174.900 -0.020 0.000 0.946 44 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 45 D N 2.812 123.206 120.400 -0.010 0.000 2.558 45 D HA 0.419 5.058 4.640 -0.001 0.000 0.221 45 D C 0.732 177.030 176.300 -0.002 0.000 1.143 45 D CA 0.428 54.426 54.000 -0.002 0.000 1.010 45 D CB -0.117 40.685 40.800 0.003 0.000 1.068 45 D HN 0.345 nan 8.370 nan 0.000 0.511 46 T N -1.898 112.649 114.554 -0.012 0.000 2.916 46 T HA 0.355 4.704 4.350 -0.001 0.000 0.292 46 T C 1.328 176.029 174.700 0.002 0.000 1.064 46 T CA -0.687 61.404 62.100 -0.016 0.000 1.011 46 T CB 1.505 70.334 68.868 -0.065 0.000 1.152 46 T HN -0.086 nan 8.240 nan 0.000 0.510 47 S N 0.039 115.755 115.700 0.026 0.000 2.382 47 S HA -0.170 4.299 4.470 -0.001 0.000 0.228 47 S C 1.975 176.617 174.600 0.070 0.000 1.027 47 S CA 1.463 59.711 58.200 0.081 0.000 0.991 47 S CB -0.545 62.732 63.200 0.128 0.000 0.823 47 S HN 0.838 nan 8.310 nan 0.000 0.469 48 Q N 1.202 120.888 119.800 -0.190 0.000 2.135 48 Q HA -0.179 4.160 4.340 -0.001 0.000 0.204 48 Q C 1.295 177.316 176.000 0.035 0.000 0.981 48 Q CA 1.427 56.923 55.803 -0.512 0.000 0.856 48 Q CB -0.083 27.895 28.738 -1.266 0.000 0.902 48 Q HN 0.422 nan 8.270 nan 0.000 0.425 49 N N -0.504 118.190 118.700 -0.010 0.000 2.395 49 N HA 0.022 4.761 4.740 -0.001 0.000 0.175 49 N C 1.214 176.770 175.510 0.076 0.000 1.029 49 N CA 1.001 54.075 53.050 0.039 0.000 0.897 49 N CB 0.023 38.505 38.487 -0.010 0.000 0.991 49 N HN 0.308 nan 8.380 nan 0.000 0.441 50 A N 0.673 123.550 122.820 0.094 0.000 1.935 50 A HA 0.197 4.516 4.320 -0.001 0.000 0.214 50 A C 0.991 178.648 177.584 0.122 0.000 1.178 50 A CA 0.363 52.454 52.037 0.089 0.000 0.640 50 A CB -0.098 18.949 19.000 0.079 0.000 0.825 50 A HN 0.106 nan 8.150 nan 0.000 0.447 51 L N 0.090 121.445 121.223 0.221 0.000 2.343 51 L HA 0.292 4.632 4.340 -0.001 0.000 0.275 51 L C -0.388 176.593 176.870 0.186 0.000 1.056 51 L CA -0.675 54.317 54.840 0.253 0.000 0.804 51 L CB 1.205 43.487 42.059 0.372 0.000 1.203 51 L HN 0.120 nan 8.230 nan 0.000 0.440 52 D N 2.064 122.521 120.400 0.095 0.000 2.688 52 D HA -0.007 4.633 4.640 -0.001 0.000 0.228 52 D C 0.971 177.303 176.300 0.053 0.000 1.116 52 D CA -0.203 53.780 54.000 -0.029 0.000 1.023 52 D CB 0.236 41.017 40.800 -0.031 0.000 1.100 52 D HN 0.441 nan 8.370 nan 0.000 0.487 53 W N 0.127 121.540 121.300 0.188 0.000 2.658 53 W HA 0.208 4.868 4.660 -0.001 0.000 0.263 53 W C -1.833 174.865 176.519 0.298 0.000 1.274 53 W CA -0.472 57.045 57.345 0.287 0.000 1.343 53 W CB -1.895 27.764 29.460 0.332 0.000 1.106 53 W HN 0.193 nan 8.180 nan 0.000 0.615 54 P HA 0.350 nan 4.420 nan 0.000 0.268 54 P C 0.531 177.863 177.300 0.053 0.000 1.205 54 P CA 1.540 64.627 63.100 -0.022 0.000 0.771 54 P CB 1.065 32.574 31.700 -0.318 0.000 0.858 55 G N 0.386 109.254 108.800 0.114 0.000 2.350 55 G HA2 0.201 4.160 3.960 -0.001 0.000 0.282 55 G HA3 0.201 4.160 3.960 -0.001 0.000 0.282 55 G C -1.813 173.052 174.900 -0.057 0.000 1.314 55 G CA -0.681 44.392 45.100 -0.046 0.000 0.915 55 G HN 0.377 nan 8.290 nan 0.000 0.499 56 V N 0.676 120.454 119.914 -0.226 0.000 2.459 56 V HA 0.701 4.820 4.120 -0.001 0.000 0.295 56 V C -1.056 174.848 176.094 -0.317 0.000 1.029 56 V CA -0.566 61.655 62.300 -0.133 0.000 0.874 56 V CB 1.057 32.831 31.823 -0.081 0.000 0.985 56 V HN 0.622 nan 8.190 nan 0.000 0.438 57 Y N 2.284 122.564 120.300 -0.034 0.000 2.446 57 Y HA 0.693 5.243 4.550 -0.001 0.000 0.345 57 Y C 0.245 176.115 175.900 -0.050 0.000 0.984 57 Y CA -0.821 57.250 58.100 -0.050 0.000 1.058 57 Y CB 1.950 40.353 38.460 -0.096 0.000 1.220 57 Y HN 0.594 nan 8.280 nan 0.000 0.455 58 E N 0.864 121.124 120.200 0.099 0.000 2.340 58 E HA 0.795 5.144 4.350 -0.001 0.000 0.273 58 E C -0.748 175.874 176.600 0.036 0.000 0.891 58 E CA -1.076 55.352 56.400 0.046 0.000 0.757 58 E CB 3.004 32.712 29.700 0.013 0.000 1.231 58 E HN 0.838 nan 8.360 nan 0.000 0.439 59 G N -0.071 108.739 108.800 0.017 0.000 2.506 59 G HA2 0.411 4.370 3.960 -0.001 0.000 0.292 59 G HA3 0.411 4.370 3.960 -0.001 0.000 0.292 59 G C -1.681 173.208 174.900 -0.019 0.000 1.425 59 G CA -0.567 44.532 45.100 -0.002 0.000 0.788 59 G HN 0.272 nan 8.290 nan 0.000 0.490 60 V N 1.344 121.235 119.914 -0.038 0.000 2.313 60 V HA 0.440 4.559 4.120 -0.001 0.000 0.278 60 V C 0.281 176.342 176.094 -0.054 0.000 1.017 60 V CA -0.452 61.823 62.300 -0.042 0.000 0.823 60 V CB 0.657 32.460 31.823 -0.032 0.000 1.010 60 V HN 0.563 nan 8.190 nan 0.000 0.443 61 L N 6.445 127.627 121.223 -0.067 0.000 2.399 61 L HA 0.469 4.809 4.340 -0.001 0.000 0.266 61 L C -2.192 174.609 176.870 -0.116 0.000 1.114 61 L CA -1.832 52.937 54.840 -0.119 0.000 0.804 61 L CB 1.177 43.202 42.059 -0.057 0.000 1.146 61 L HN 0.358 nan 8.230 nan 0.000 0.451 62 P HA -0.007 nan 4.420 nan 0.000 0.268 62 P C -1.031 176.263 177.300 -0.010 0.000 1.205 62 P CA -0.308 62.727 63.100 -0.109 0.000 0.771 62 P CB 0.589 32.195 31.700 -0.156 0.000 0.858 63 C N 3.094 122.406 119.300 0.020 0.000 2.379 63 C HA 0.642 5.101 4.460 -0.001 0.000 0.323 63 C C 1.821 176.850 174.990 0.066 0.000 1.262 63 C CA -0.039 59.025 59.018 0.076 0.000 1.581 63 C CB 0.096 27.898 27.740 0.103 0.000 2.221 63 C HN 0.757 nan 8.230 nan 0.000 0.497 64 A N 3.354 126.219 122.820 0.074 0.000 1.940 64 A HA -0.023 4.297 4.320 -0.001 0.000 0.219 64 A C 1.415 179.017 177.584 0.030 0.000 1.176 64 A CA 2.123 54.185 52.037 0.042 0.000 0.631 64 A CB -0.340 18.678 19.000 0.030 0.000 0.814 64 A HN 1.656 nan 8.150 nan 0.000 0.446 65 S N -2.520 113.203 115.700 0.039 0.000 2.694 65 S HA 0.471 4.941 4.470 -0.001 0.000 0.232 65 S C -0.341 174.283 174.600 0.040 0.000 1.017 65 S CA -0.253 57.961 58.200 0.024 0.000 1.139 65 S CB -0.753 62.447 63.200 0.001 0.000 1.247 65 S HN 1.460 nan 8.310 nan 0.000 0.452 66 C N -1.277 118.059 119.300 0.060 0.000 3.295 66 C HA 0.630 5.090 4.460 -0.001 0.000 0.341 66 C C 1.301 176.324 174.990 0.055 0.000 1.418 66 C CA -0.279 58.781 59.018 0.071 0.000 1.240 66 C CB 0.827 28.643 27.740 0.127 0.000 1.562 66 C HN 0.545 nan 8.230 nan 0.000 0.457 67 E N 1.159 121.388 120.200 0.048 0.000 2.085 67 E HA 0.260 4.610 4.350 -0.001 0.000 0.194 67 E C 0.827 177.441 176.600 0.024 0.000 0.994 67 E CA 1.927 58.346 56.400 0.031 0.000 0.801 67 E CB -0.147 29.570 29.700 0.029 0.000 0.743 67 E HN 1.461 nan 8.360 nan 0.000 0.453 68 G N -0.756 108.060 108.800 0.026 0.000 2.338 68 G HA2 0.341 4.301 3.960 -0.001 0.000 0.295 68 G HA3 0.341 4.301 3.960 -0.001 0.000 0.295 68 G C -1.454 173.421 174.900 -0.042 0.000 1.461 68 G CA -0.735 44.364 45.100 -0.003 0.000 0.817 68 G HN 0.111 nan 8.290 nan 0.000 0.556 69 I N 1.174 121.686 120.570 -0.097 0.000 2.371 69 I HA 0.297 4.466 4.170 -0.001 0.000 0.282 69 I C 0.400 176.430 176.117 -0.146 0.000 1.031 69 I CA -0.490 60.671 61.300 -0.232 0.000 1.180 69 I CB 1.732 39.543 38.000 -0.316 0.000 1.336 69 I HN 0.523 nan 8.210 nan 0.000 0.467 70 Q N 5.508 125.236 119.800 -0.120 0.000 2.324 70 Q HA 0.220 4.559 4.340 -0.001 0.000 0.257 70 Q C -0.811 175.153 176.000 -0.060 0.000 1.080 70 Q CA 0.162 55.926 55.803 -0.065 0.000 0.907 70 Q CB 0.653 29.367 28.738 -0.040 0.000 1.274 70 Q HN 0.575 nan 8.270 nan 0.000 0.434 71 T N 3.546 118.080 114.554 -0.033 0.000 2.797 71 T HA 0.415 4.764 4.350 -0.001 0.000 0.279 71 T C -0.796 173.912 174.700 0.012 0.000 0.991 71 T CA -0.491 61.604 62.100 -0.007 0.000 0.979 71 T CB 1.607 70.484 68.868 0.016 0.000 0.943 71 T HN 0.448 nan 8.240 nan 0.000 0.444 72 T N 3.819 118.385 114.554 0.021 0.000 2.809 72 T HA 0.557 4.906 4.350 -0.001 0.000 0.284 72 T C -1.168 173.559 174.700 0.045 0.000 0.992 72 T CA -0.601 61.518 62.100 0.031 0.000 0.957 72 T CB 1.082 69.964 68.868 0.023 0.000 0.942 72 T HN 0.317 nan 8.240 nan 0.000 0.439 73 L N 3.721 124.975 121.223 0.051 0.000 2.372 73 L HA 0.624 4.964 4.340 -0.001 0.000 0.274 73 L C -0.574 176.374 176.870 0.130 0.000 0.988 73 L CA -0.081 54.785 54.840 0.043 0.000 0.833 73 L CB 1.540 43.506 42.059 -0.156 0.000 1.236 73 L HN 0.587 nan 8.230 nan 0.000 0.410 74 T N 6.426 121.071 114.554 0.153 0.000 2.758 74 T HA 0.608 4.958 4.350 -0.001 0.000 0.285 74 T C -0.257 174.592 174.700 0.249 0.000 0.981 74 T CA -0.294 61.912 62.100 0.176 0.000 0.965 74 T CB 0.753 69.690 68.868 0.115 0.000 0.927 74 T HN 0.424 nan 8.240 nan 0.000 0.448 75 L N 3.441 124.849 121.223 0.308 0.000 2.317 75 L HA 0.551 4.890 4.340 -0.001 0.000 0.281 75 L C 0.093 177.236 176.870 0.456 0.000 1.024 75 L CA -1.112 53.994 54.840 0.444 0.000 0.810 75 L CB 1.419 43.771 42.059 0.489 0.000 1.240 75 L HN 0.367 nan 8.230 nan 0.000 0.427 76 Q N 0.966 121.078 119.800 0.520 0.000 2.297 76 Q HA 0.418 4.758 4.340 -0.001 0.000 0.268 76 Q C 0.639 176.892 176.000 0.421 0.000 1.045 76 Q CA -0.488 55.517 55.803 0.337 0.000 0.861 76 Q CB 2.001 30.870 28.738 0.218 0.000 1.344 76 Q HN 0.766 nan 8.270 nan 0.000 0.452 77 A N 1.411 124.312 122.820 0.136 0.000 2.024 77 A HA -0.197 4.122 4.320 -0.001 0.000 0.220 77 A C 1.041 178.783 177.584 0.264 0.000 1.164 77 A CA 2.071 54.160 52.037 0.087 0.000 0.643 77 A CB -0.424 18.534 19.000 -0.071 0.000 0.806 77 A HN 0.759 nan 8.150 nan 0.000 0.451 78 D N -1.404 119.109 120.400 0.188 0.000 2.324 78 D HA -0.019 4.620 4.640 -0.001 0.000 0.235 78 D C -0.001 176.348 176.300 0.082 0.000 1.095 78 D CA 0.309 54.385 54.000 0.127 0.000 0.871 78 D CB -0.743 40.102 40.800 0.074 0.000 0.906 78 D HN 0.271 nan 8.370 nan 0.000 0.522 79 N N -0.510 118.252 118.700 0.103 0.000 2.776 79 N HA -0.171 4.568 4.740 -0.001 0.000 0.250 79 N C -0.641 174.645 175.510 -0.373 0.000 1.112 79 N CA 1.080 53.847 53.050 -0.471 0.000 0.733 79 N CB -1.994 36.189 38.487 -0.506 0.000 1.097 79 N HN 0.598 nan 8.380 nan 0.000 0.558 80 S N -0.342 115.418 115.700 0.100 0.000 2.690 80 S HA 0.859 5.328 4.470 -0.001 0.000 0.291 80 S C -0.176 174.734 174.600 0.516 0.000 1.138 80 S CA -0.721 57.615 58.200 0.227 0.000 1.013 80 S CB 2.157 65.410 63.200 0.089 0.000 1.053 80 S HN 0.386 nan 8.310 nan 0.000 0.539 81 F N -1.498 118.616 119.950 0.273 0.000 2.645 81 F HA 0.775 5.301 4.527 -0.001 0.000 0.310 81 F C -1.033 174.828 175.800 0.101 0.000 1.102 81 F CA -0.945 57.182 58.000 0.212 0.000 0.952 81 F CB 1.406 40.516 39.000 0.183 0.000 1.326 81 F HN 0.668 nan 8.300 nan 0.000 0.456 82 E N 2.337 122.559 120.200 0.038 0.000 2.234 82 E HA 0.515 4.865 4.350 -0.001 0.000 0.266 82 E C -2.284 174.430 176.600 0.191 0.000 0.877 82 E CA -0.839 55.523 56.400 -0.063 0.000 0.758 82 E CB 2.454 32.118 29.700 -0.060 0.000 1.170 82 E HN 0.835 nan 8.360 nan 0.000 0.415 83 L N 4.368 125.711 121.223 0.200 0.000 2.333 83 L HA 0.486 4.825 4.340 -0.001 0.000 0.280 83 L C -1.050 175.859 176.870 0.065 0.000 1.004 83 L CA -0.341 54.618 54.840 0.198 0.000 0.820 83 L CB 1.314 43.563 42.059 0.317 0.000 1.247 83 L HN 0.413 nan 8.230 nan 0.000 0.416 84 K N 3.440 123.873 120.400 0.055 0.000 2.413 84 K HA 0.655 4.975 4.320 -0.001 0.000 0.257 84 K C -1.425 175.203 176.600 0.047 0.000 0.946 84 K CA -0.315 55.990 56.287 0.031 0.000 0.823 84 K CB 1.337 33.846 32.500 0.015 0.000 1.109 84 K HN 0.677 nan 8.250 nan 0.000 0.427 85 S N 5.105 120.853 115.700 0.080 0.000 2.530 85 S HA 0.465 4.934 4.470 -0.001 0.000 0.322 85 S C -0.440 174.126 174.600 -0.057 0.000 1.085 85 S CA -0.686 57.510 58.200 -0.007 0.000 1.096 85 S CB 0.510 63.753 63.200 0.071 0.000 0.988 85 S HN 0.534 nan 8.310 nan 0.000 0.466 86 I N 3.670 124.162 120.570 -0.130 0.000 2.330 86 I HA 0.280 4.450 4.170 -0.001 0.000 0.289 86 I C -1.044 174.977 176.117 -0.160 0.000 1.001 86 I CA -0.658 60.613 61.300 -0.049 0.000 1.193 86 I CB 0.667 38.666 38.000 -0.002 0.000 1.345 86 I HN 0.576 nan 8.210 nan 0.000 0.461 87 Y N 6.672 127.008 120.300 0.060 0.000 2.539 87 Y HA 0.292 4.841 4.550 -0.001 0.000 0.352 87 Y C 0.363 176.282 175.900 0.031 0.000 1.004 87 Y CA -0.348 57.777 58.100 0.042 0.000 1.278 87 Y CB 0.349 38.830 38.460 0.036 0.000 1.136 87 Y HN 0.375 nan 8.280 nan 0.000 0.528 88 L N 3.821 125.102 121.223 0.096 0.000 2.416 88 L HA 0.536 4.876 4.340 -0.001 0.000 0.272 88 L C 0.884 177.799 176.870 0.076 0.000 1.161 88 L CA 0.351 55.230 54.840 0.065 0.000 0.845 88 L CB 0.309 42.387 42.059 0.031 0.000 1.119 88 L HN 0.892 nan 8.230 nan 0.000 0.464 89 G N 1.957 110.793 108.800 0.059 0.000 2.323 89 G HA2 0.088 4.048 3.960 -0.001 0.000 0.291 89 G HA3 0.088 4.048 3.960 -0.001 0.000 0.291 89 G C -0.259 174.664 174.900 0.039 0.000 1.278 89 G CA -0.654 44.475 45.100 0.048 0.000 0.860 89 G HN 0.468 nan 8.290 nan 0.000 0.504 90 K N -0.470 119.949 120.400 0.031 0.000 2.155 90 K HA 0.043 4.362 4.320 -0.001 0.000 0.203 90 K C 0.481 177.098 176.600 0.028 0.000 1.052 90 K CA 1.292 57.594 56.287 0.026 0.000 0.948 90 K CB 0.173 32.685 32.500 0.020 0.000 0.728 90 K HN 0.372 nan 8.250 nan 0.000 0.448 91 D N 1.104 121.524 120.400 0.033 0.000 2.462 91 D HA 0.051 4.690 4.640 -0.001 0.000 0.221 91 D C -0.591 175.737 176.300 0.047 0.000 1.173 91 D CA 0.049 54.069 54.000 0.034 0.000 0.831 91 D CB 0.390 41.206 40.800 0.027 0.000 1.001 91 D HN 0.160 nan 8.370 nan 0.000 0.499 92 E N 1.295 121.529 120.200 0.057 0.000 3.586 92 E HA -0.166 4.184 4.350 -0.001 0.000 0.339 92 E C 0.219 176.877 176.600 0.097 0.000 0.890 92 E CA 0.713 57.164 56.400 0.086 0.000 1.058 92 E CB 0.225 29.973 29.700 0.080 0.000 1.116 92 E HN 0.166 nan 8.360 nan 0.000 0.481 93 S N 1.376 117.166 115.700 0.150 0.000 2.664 93 S HA 0.774 5.243 4.470 -0.001 0.000 0.304 93 S C -0.231 174.521 174.600 0.254 0.000 1.099 93 S CA -0.973 57.325 58.200 0.164 0.000 1.003 93 S CB 1.316 64.586 63.200 0.118 0.000 1.092 93 S HN 0.418 nan 8.310 nan 0.000 0.525 94 I N 1.647 122.357 120.570 0.234 0.000 2.478 94 I HA 0.409 4.578 4.170 -0.001 0.000 0.287 94 I C -1.554 174.749 176.117 0.310 0.000 1.042 94 I CA -0.519 60.925 61.300 0.240 0.000 1.067 94 I CB 1.779 39.855 38.000 0.128 0.000 1.233 94 I HN 0.652 nan 8.210 nan 0.000 0.431 95 F N 7.048 127.120 119.950 0.205 0.000 2.427 95 F HA 0.552 5.079 4.527 -0.001 0.000 0.346 95 F C -0.583 175.292 175.800 0.124 0.000 1.120 95 F CA -0.511 57.596 58.000 0.178 0.000 1.033 95 F CB 0.984 40.154 39.000 0.282 0.000 1.126 95 F HN 0.284 nan 8.300 nan 0.000 0.462 96 K N 5.872 125.940 120.400 -0.552 0.000 2.397 96 K HA 0.668 4.987 4.320 -0.001 0.000 0.253 96 K C -1.500 174.724 176.600 -0.627 0.000 0.932 96 K CA -1.090 54.938 56.287 -0.431 0.000 0.795 96 K CB 2.620 35.003 32.500 -0.195 0.000 1.159 96 K HN 0.476 nan 8.250 nan 0.000 0.424 97 V N -0.970 118.702 119.914 -0.402 0.000 2.638 97 V HA 0.923 5.042 4.120 -0.001 0.000 0.306 97 V C -1.052 174.886 176.094 -0.260 0.000 1.052 97 V CA -0.728 61.420 62.300 -0.254 0.000 0.885 97 V CB 1.550 33.354 31.823 -0.031 0.000 0.999 97 V HN 0.824 nan 8.190 nan 0.000 0.424 98 A N 3.048 125.656 122.820 -0.352 0.000 2.371 98 A HA 1.092 5.411 4.320 -0.001 0.000 0.311 98 A C 0.180 177.427 177.584 -0.562 0.000 1.068 98 A CA 0.059 51.743 52.037 -0.588 0.000 0.744 98 A CB 1.590 20.394 19.000 -0.326 0.000 1.239 98 A HN 2.310 nan 8.150 nan 0.000 0.435 99 G N 1.177 109.453 108.800 -0.874 0.000 2.435 99 G HA2 0.515 4.474 3.960 -0.001 0.000 0.296 99 G HA3 0.515 4.474 3.960 -0.001 0.000 0.296 99 G C -1.716 173.154 174.900 -0.050 0.000 1.240 99 G CA -0.734 44.191 45.100 -0.292 0.000 0.872 99 G HN 0.559 nan 8.290 nan 0.000 0.480 100 K N -0.051 120.482 120.400 0.223 0.000 2.118 100 K HA 0.683 5.002 4.320 -0.001 0.000 0.254 100 K C -0.895 175.958 176.600 0.421 0.000 0.961 100 K CA -0.490 55.948 56.287 0.251 0.000 0.876 100 K CB 1.593 34.142 32.500 0.081 0.000 1.077 100 K HN 0.552 nan 8.250 nan 0.000 0.440 101 F N -1.185 118.891 119.950 0.211 0.000 2.598 101 F HA 0.601 5.127 4.527 -0.001 0.000 0.327 101 F C -0.500 175.266 175.800 -0.056 0.000 1.057 101 F CA -1.008 56.982 58.000 -0.017 0.000 0.957 101 F CB 1.358 40.215 39.000 -0.239 0.000 1.278 101 F HN 0.181 nan 8.300 nan 0.000 0.484 102 D N 0.708 121.162 120.400 0.089 0.000 2.342 102 D HA 0.215 4.854 4.640 -0.001 0.000 0.243 102 D C -1.509 174.796 176.300 0.007 0.000 1.019 102 D CA 0.042 54.066 54.000 0.040 0.000 0.864 102 D CB 1.867 42.698 40.800 0.052 0.000 1.315 102 D HN 0.580 nan 8.370 nan 0.000 0.468 103 W N 1.489 122.813 121.300 0.041 0.000 2.381 103 W HA 0.168 4.828 4.660 -0.001 0.000 0.329 103 W C 0.874 177.389 176.519 -0.006 0.000 1.157 103 W CA -0.539 56.812 57.345 0.010 0.000 1.240 103 W CB 0.689 30.132 29.460 -0.028 0.000 1.199 103 W HN 0.257 nan 8.180 nan 0.000 0.579 104 D N -0.412 120.123 120.400 0.226 0.000 2.398 104 D HA 0.023 4.662 4.640 -0.001 0.000 0.247 104 D C 1.281 177.661 176.300 0.132 0.000 1.227 104 D CA -0.087 53.990 54.000 0.129 0.000 0.980 104 D CB 0.383 41.226 40.800 0.071 0.000 1.106 104 D HN 0.334 nan 8.370 nan 0.000 0.493 105 S N -0.224 115.522 115.700 0.077 0.000 2.447 105 S HA -0.170 4.300 4.470 -0.001 0.000 0.233 105 S C 1.071 175.698 174.600 0.045 0.000 1.006 105 S CA 0.428 58.661 58.200 0.054 0.000 0.957 105 S CB -0.459 62.762 63.200 0.034 0.000 0.773 105 S HN 0.464 nan 8.310 nan 0.000 0.507 106 N N 1.652 120.385 118.700 0.055 0.000 2.461 106 N HA 0.161 4.900 4.740 -0.001 0.000 0.188 106 N C 1.178 176.718 175.510 0.051 0.000 1.134 106 N CA 0.750 53.827 53.050 0.044 0.000 0.878 106 N CB -0.235 38.278 38.487 0.044 0.000 0.972 106 N HN 0.678 nan 8.380 nan 0.000 0.456 107 G N 0.369 109.221 108.800 0.087 0.000 2.273 107 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.280 107 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.280 107 G C 0.725 175.743 174.900 0.195 0.000 1.047 107 G CA 0.974 46.108 45.100 0.056 0.000 0.869 107 G HN 0.435 nan 8.290 nan 0.000 0.502 108 S N -1.455 114.414 115.700 0.282 0.000 2.818 108 S HA 0.340 4.809 4.470 -0.001 0.000 0.251 108 S C 0.933 175.620 174.600 0.145 0.000 1.083 108 S CA 1.025 59.350 58.200 0.208 0.000 0.871 108 S CB 0.347 63.606 63.200 0.098 0.000 0.831 108 S HN 0.490 nan 8.310 nan 0.000 0.470 109 K N 1.902 122.354 120.400 0.085 0.000 2.259 109 K HA 0.586 4.905 4.320 -0.001 0.000 0.252 109 K C -0.766 175.713 176.600 -0.201 0.000 0.936 109 K CA -0.675 55.569 56.287 -0.072 0.000 0.810 109 K CB 2.125 34.594 32.500 -0.052 0.000 1.143 109 K HN 0.429 nan 8.250 nan 0.000 0.427 110 I N -1.663 118.680 120.570 -0.377 0.000 2.603 110 I HA 0.536 4.705 4.170 -0.001 0.000 0.300 110 I C -0.754 175.194 176.117 -0.281 0.000 1.017 110 I CA -0.574 60.429 61.300 -0.494 0.000 1.098 110 I CB 2.298 39.717 38.000 -0.969 0.000 1.279 110 I HN 0.299 nan 8.210 nan 0.000 0.437 111 T N 6.314 120.753 114.554 -0.193 0.000 2.809 111 T HA 0.540 4.889 4.350 -0.001 0.000 0.284 111 T C -0.006 174.616 174.700 -0.129 0.000 0.992 111 T CA -0.485 61.534 62.100 -0.135 0.000 0.957 111 T CB 1.243 70.069 68.868 -0.069 0.000 0.942 111 T HN 0.402 nan 8.240 nan 0.000 0.439 112 L N 1.932 123.022 121.223 -0.222 0.000 2.468 112 L HA 0.306 4.646 4.340 -0.001 0.000 0.254 112 L C 2.069 178.895 176.870 -0.073 0.000 1.171 112 L CA -0.625 53.987 54.840 -0.381 0.000 0.809 112 L CB 0.573 42.209 42.059 -0.706 0.000 1.155 112 L HN 0.791 nan 8.230 nan 0.000 0.473 113 S N -0.911 114.868 115.700 0.132 0.000 2.507 113 S HA -0.150 4.320 4.470 -0.001 0.000 0.235 113 S C 1.032 175.749 174.600 0.195 0.000 0.988 113 S CA 0.869 59.210 58.200 0.236 0.000 0.944 113 S CB -0.414 63.005 63.200 0.365 0.000 0.762 113 S HN 0.832 nan 8.310 nan 0.000 0.526 114 D N 0.245 120.761 120.400 0.193 0.000 2.340 114 D HA 0.216 4.856 4.640 -0.001 0.000 0.220 114 D C 1.439 177.796 176.300 0.096 0.000 1.039 114 D CA 0.617 54.731 54.000 0.189 0.000 0.866 114 D CB -0.557 40.422 40.800 0.298 0.000 0.913 114 D HN 0.564 nan 8.370 nan 0.000 0.523 115 G N -0.278 108.549 108.800 0.045 0.000 2.199 115 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.254 115 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.254 115 G C 0.438 175.313 174.900 -0.043 0.000 0.982 115 G CA 0.257 45.358 45.100 0.001 0.000 0.632 115 G HN 0.441 nan 8.290 nan 0.000 0.529 116 S N 0.666 116.338 115.700 -0.046 0.000 2.579 116 S HA 0.528 4.997 4.470 -0.001 0.000 0.275 116 S C 0.314 174.812 174.600 -0.171 0.000 1.345 116 S CA 0.241 58.374 58.200 -0.111 0.000 1.031 116 S CB 1.074 64.242 63.200 -0.054 0.000 0.892 116 S HN 0.484 nan 8.310 nan 0.000 0.529 117 K N 1.471 121.687 120.400 -0.306 0.000 2.378 117 K HA 0.514 4.834 4.320 -0.001 0.000 0.252 117 K C -1.713 174.597 176.600 -0.483 0.000 0.931 117 K CA -0.475 55.644 56.287 -0.279 0.000 0.794 117 K CB 1.675 34.052 32.500 -0.205 0.000 1.181 117 K HN 0.515 nan 8.250 nan 0.000 0.425 118 Y N 0.979 121.129 120.300 -0.249 0.000 2.512 118 Y HA 0.379 4.928 4.550 -0.001 0.000 0.348 118 Y C -0.754 175.000 175.900 -0.243 0.000 0.990 118 Y CA -1.167 56.783 58.100 -0.250 0.000 1.033 118 Y CB 1.616 39.873 38.460 -0.337 0.000 1.259 118 Y HN 0.385 nan 8.280 nan 0.000 0.461 119 L N 3.338 124.550 121.223 -0.019 0.000 2.265 119 L HA 0.582 4.921 4.340 -0.001 0.000 0.288 119 L C -1.051 175.790 176.870 -0.048 0.000 1.058 119 L CA -0.418 54.399 54.840 -0.038 0.000 0.809 119 L CB 0.630 42.677 42.059 -0.019 0.000 1.179 119 L HN 0.434 nan 8.230 nan 0.000 0.429 120 V N 6.175 126.048 119.914 -0.069 0.000 2.432 120 V HA 0.705 4.824 4.120 -0.001 0.000 0.271 120 V C 0.847 176.969 176.094 0.046 0.000 1.046 120 V CA 0.281 62.544 62.300 -0.062 0.000 0.945 120 V CB 0.179 31.971 31.823 -0.052 0.000 0.992 120 V HN 0.963 nan 8.190 nan 0.000 0.471 121 G N 3.471 112.307 108.800 0.060 0.000 3.105 121 G HA2 0.549 4.508 3.960 -0.001 0.000 0.277 121 G HA3 0.549 4.508 3.960 -0.001 0.000 0.277 121 G C -0.830 174.152 174.900 0.138 0.000 1.375 121 G CA -0.762 44.394 45.100 0.094 0.000 0.962 121 G HN 0.597 nan 8.290 nan 0.000 0.541 122 E N 1.459 121.730 120.200 0.118 0.000 2.292 122 E HA 0.076 4.426 4.350 -0.001 0.000 0.265 122 E C -0.249 176.432 176.600 0.135 0.000 1.093 122 E CA -0.092 56.382 56.400 0.123 0.000 0.922 122 E CB 0.240 29.993 29.700 0.087 0.000 1.001 122 E HN 0.425 nan 8.360 nan 0.000 0.444 123 N N 2.469 121.271 118.700 0.170 0.000 2.708 123 N HA -0.231 4.508 4.740 -0.001 0.000 0.251 123 N C -0.665 174.991 175.510 0.244 0.000 1.123 123 N CA 1.563 54.711 53.050 0.164 0.000 0.739 123 N CB -1.249 37.289 38.487 0.084 0.000 1.113 123 N HN 0.760 nan 8.380 nan 0.000 0.561 124 Q N -1.490 118.498 119.800 0.314 0.000 2.633 124 Q HA 0.704 5.043 4.340 -0.001 0.000 0.289 124 Q C -1.603 174.408 176.000 0.018 0.000 0.940 124 Q CA -1.008 54.944 55.803 0.250 0.000 0.785 124 Q CB 1.298 30.117 28.738 0.135 0.000 1.467 124 Q HN 0.122 nan 8.270 nan 0.000 0.401 125 L N 1.335 122.471 121.223 -0.144 0.000 2.362 125 L HA 0.721 5.061 4.340 -0.001 0.000 0.271 125 L C -1.043 175.852 176.870 0.042 0.000 1.002 125 L CA -1.038 53.661 54.840 -0.235 0.000 0.818 125 L CB 1.881 43.554 42.059 -0.643 0.000 1.298 125 L HN 0.711 nan 8.230 nan 0.000 0.420 129 D N -1.144 119.118 120.400 -0.231 0.000 2.414 129 D HA 0.111 4.750 4.640 -0.001 0.000 0.259 129 D C 1.076 177.283 176.300 -0.156 0.000 1.269 129 D CA 0.458 54.341 54.000 -0.195 0.000 1.028 129 D CB 0.291 40.989 40.800 -0.170 0.000 1.093 129 D HN 0.744 nan 8.370 nan 0.000 0.545 130 T N -3.003 111.479 114.554 -0.120 0.000 2.915 130 T HA -0.135 4.215 4.350 -0.001 0.000 0.269 130 T C 1.341 175.991 174.700 -0.084 0.000 1.071 130 T CA 1.127 63.170 62.100 -0.096 0.000 1.132 130 T CB -0.455 68.371 68.868 -0.072 0.000 0.878 130 T HN 0.524 nan 8.240 nan 0.000 0.479 131 E N 0.978 121.130 120.200 -0.081 0.000 2.482 131 E HA 0.238 4.587 4.350 -0.001 0.000 0.196 131 E C 1.476 178.032 176.600 -0.073 0.000 1.047 131 E CA 0.175 56.535 56.400 -0.067 0.000 0.869 131 E CB -0.305 29.360 29.700 -0.059 0.000 0.836 131 E HN 0.742 nan 8.360 nan 0.000 0.520 132 G N 1.853 110.595 108.800 -0.097 0.000 2.136 132 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.242 132 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.242 132 G C -0.106 174.738 174.900 -0.093 0.000 0.989 132 G CA -0.106 44.934 45.100 -0.100 0.000 0.682 132 G HN 0.151 nan 8.290 nan 0.000 0.522 133 N N -0.091 118.551 118.700 -0.098 0.000 2.508 133 N HA 0.385 5.124 4.740 -0.001 0.000 0.285 133 N C 0.516 175.958 175.510 -0.113 0.000 1.144 133 N CA -0.651 52.345 53.050 -0.089 0.000 0.978 133 N CB 0.980 39.418 38.487 -0.081 0.000 1.180 133 N HN 0.431 nan 8.380 nan 0.000 0.484 134 R N 0.923 121.367 120.500 -0.093 0.000 2.623 134 R HA 0.135 4.475 4.340 -0.001 0.000 0.271 134 R C -0.154 176.066 176.300 -0.134 0.000 1.043 134 R CA -0.010 56.030 56.100 -0.100 0.000 1.083 134 R CB 0.245 30.509 30.300 -0.060 0.000 0.974 134 R HN 0.511 nan 8.270 nan 0.000 0.436 135 I N 4.589 125.044 120.570 -0.191 0.000 2.352 135 I HA 0.093 4.262 4.170 -0.001 0.000 0.290 135 I C 0.808 176.838 176.117 -0.145 0.000 1.036 135 I CA -0.246 60.895 61.300 -0.266 0.000 1.336 135 I CB 1.365 39.001 38.000 -0.605 0.000 1.407 135 I HN 0.748 nan 8.210 nan 0.000 0.497 136 T N 2.465 116.958 114.554 -0.102 0.000 2.884 136 T HA 0.845 5.194 4.350 -0.001 0.000 0.277 136 T C 0.422 175.114 174.700 -0.013 0.000 0.976 136 T CA -0.091 61.985 62.100 -0.041 0.000 0.956 136 T CB 1.712 70.557 68.868 -0.039 0.000 1.113 136 T HN 1.036 nan 8.240 nan 0.000 0.554 137 G N -0.639 108.165 108.800 0.008 0.000 2.660 137 G HA2 0.174 4.133 3.960 -0.001 0.000 0.247 137 G HA3 0.174 4.133 3.960 -0.001 0.000 0.247 137 G C 0.755 175.682 174.900 0.044 0.000 1.328 137 G CA -0.021 45.091 45.100 0.019 0.000 0.884 137 G HN 1.412 nan 8.290 nan 0.000 0.531 138 G N -0.824 107.997 108.800 0.035 0.000 2.448 138 G HA2 0.127 4.086 3.960 -0.001 0.000 0.219 138 G HA3 0.127 4.086 3.960 -0.001 0.000 0.219 138 G C 1.505 176.444 174.900 0.065 0.000 1.127 138 G CA 1.333 46.457 45.100 0.041 0.000 0.766 138 G HN 0.911 nan 8.290 nan 0.000 0.552 139 L N 0.703 121.968 121.223 0.069 0.000 2.741 139 L HA 0.319 4.658 4.340 -0.001 0.000 0.237 139 L C 2.729 179.779 176.870 0.299 0.000 1.178 139 L CA 0.064 54.948 54.840 0.074 0.000 0.973 139 L CB 0.191 42.178 42.059 -0.120 0.000 1.255 139 L HN 0.225 nan 8.230 nan 0.000 0.498 140 A N 1.396 124.368 122.820 0.253 0.000 1.948 140 A HA -0.249 4.071 4.320 -0.001 0.000 0.220 140 A C 2.240 180.012 177.584 0.313 0.000 1.177 140 A CA 2.131 54.333 52.037 0.276 0.000 0.636 140 A CB -0.342 18.735 19.000 0.128 0.000 0.815 140 A HN 0.675 nan 8.150 nan 0.000 0.449 141 E N -1.033 119.304 120.200 0.230 0.000 2.347 141 E HA -0.202 4.147 4.350 -0.001 0.000 0.196 141 E C 1.260 177.892 176.600 0.054 0.000 1.008 141 E CA 0.977 57.452 56.400 0.125 0.000 0.852 141 E CB -0.601 29.130 29.700 0.051 0.000 0.783 141 E HN 0.833 nan 8.360 nan 0.000 0.505 142 H N -0.900 118.137 119.070 -0.056 0.000 2.555 142 H HA -0.021 4.534 4.556 -0.001 0.000 0.269 142 H C 0.363 175.452 175.328 -0.398 0.000 0.988 142 H CA 0.653 56.552 56.048 -0.248 0.000 1.178 142 H CB 0.201 29.736 29.762 -0.379 0.000 1.373 142 H HN 0.338 nan 8.280 nan 0.000 0.588 143 Y N 0.268 120.632 120.300 0.107 0.000 2.468 143 Y HA 0.194 4.743 4.550 -0.001 0.000 0.268 143 Y C 0.784 176.723 175.900 0.064 0.000 1.177 143 Y CA -0.149 57.987 58.100 0.060 0.000 1.265 143 Y CB 0.294 38.762 38.460 0.012 0.000 1.103 143 Y HN 0.010 nan 8.280 nan 0.000 0.522 144 I N 1.715 122.360 120.570 0.124 0.000 2.395 144 I HA 0.130 4.299 4.170 -0.001 0.000 0.289 144 I C -0.543 175.623 176.117 0.082 0.000 1.023 144 I CA -0.224 61.137 61.300 0.102 0.000 1.350 144 I CB 1.000 39.039 38.000 0.065 0.000 1.409 144 I HN -0.074 nan 8.210 nan 0.000 0.507 145 L N 6.591 127.873 121.223 0.098 0.000 2.298 145 L HA 0.442 4.782 4.340 -0.001 0.000 0.284 145 L C -0.184 176.780 176.870 0.158 0.000 1.013 145 L CA -0.762 54.134 54.840 0.094 0.000 0.824 145 L CB 1.251 43.338 42.059 0.048 0.000 1.221 145 L HN 0.461 nan 8.230 nan 0.000 0.418 146 K N 2.692 123.172 120.400 0.134 0.000 2.087 146 K HA 0.334 4.653 4.320 -0.001 0.000 0.255 146 K C -0.199 176.473 176.600 0.119 0.000 0.988 146 K CA -0.481 55.891 56.287 0.142 0.000 0.915 146 K CB 0.926 33.462 32.500 0.060 0.000 1.043 146 K HN 0.260 nan 8.250 nan 0.000 0.457 147 K N 1.935 122.352 120.400 0.027 0.000 2.469 147 K HA -0.058 4.262 4.320 -0.001 0.000 0.274 147 K C -0.130 176.394 176.600 -0.126 0.000 0.983 147 K CA 0.396 56.550 56.287 -0.221 0.000 0.974 147 K CB 0.392 32.765 32.500 -0.212 0.000 0.913 147 K HN 0.434 nan 8.250 nan 0.000 0.493 148 K N 1.191 121.493 120.400 -0.164 0.000 2.401 148 K HA 0.122 4.442 4.320 -0.001 0.000 0.278 148 K C 0.183 176.738 176.600 -0.075 0.000 1.018 148 K CA 0.758 56.990 56.287 -0.091 0.000 0.981 148 K CB 0.316 32.764 32.500 -0.086 0.000 0.933 148 K HN 0.782 nan 8.250 nan 0.000 0.477 149 G N 0.000 108.771 108.800 -0.048 0.000 5.446 149 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 149 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 149 G CA 0.000 45.078 45.100 -0.037 0.000 0.502 149 G HN 0.000 nan 8.290 nan 0.000 0.925