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 2d0p_1_B DATA FIRST_RESID 4 DATA SEQUENCE NHSAPAIAIA VIDGCDGLWR EVLLGIEEEG IPFRLQHHPA GEVVDSAWQA DATA SEQUENCE ARSSPLLVGI ACDRHMLVVH YKNLPASAPL FTLMHHQDSQ AHRNTGNNAA DATA SEQUENCE RLVKGIPFRD 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.604 175.510 0.157 0.000 1.280 4 N CA 0.000 53.092 53.050 0.070 0.000 0.885 4 N CB 0.000 38.514 38.487 0.046 0.000 1.341 5 H N -0.676 118.390 119.070 -0.006 0.000 2.880 5 H HA 0.277 4.833 4.556 0.000 0.000 0.246 5 H C -1.356 173.968 175.328 -0.006 0.000 1.405 5 H CA 0.185 56.229 56.048 -0.006 0.000 1.161 5 H CB 0.714 30.472 29.762 -0.006 0.000 1.777 5 H HN 0.821 nan 8.280 nan 0.000 0.423 6 S N -0.212 115.207 115.700 -0.469 0.000 4.226 6 S HA 0.604 5.074 4.470 0.000 0.000 0.268 6 S C -0.455 174.018 174.600 -0.212 0.000 1.036 6 S CA -0.192 57.867 58.200 -0.235 0.000 1.278 6 S CB -0.282 62.811 63.200 -0.177 0.000 1.727 6 S HN 0.903 nan 8.310 nan 0.000 0.608 7 A N 3.481 126.209 122.820 -0.152 0.000 2.616 7 A HA 0.363 4.683 4.320 0.000 0.000 0.234 7 A C -2.223 175.348 177.584 -0.021 0.000 1.024 7 A CA -0.014 51.983 52.037 -0.066 0.000 0.758 7 A CB -1.072 17.890 19.000 -0.062 0.000 0.939 7 A HN 0.445 nan 8.150 nan 0.000 0.510 8 P HA 0.431 nan 4.420 nan 0.000 0.276 8 P C -0.599 176.724 177.300 0.038 0.000 1.253 8 P CA 0.325 63.444 63.100 0.032 0.000 0.766 8 P CB 0.978 32.696 31.700 0.031 0.000 0.845 9 A N 4.785 127.637 122.820 0.054 0.000 2.401 9 A HA 0.568 4.888 4.320 0.000 0.000 0.310 9 A C 0.243 177.887 177.584 0.099 0.000 1.075 9 A CA -1.054 51.027 52.037 0.073 0.000 0.746 9 A CB 0.947 19.982 19.000 0.059 0.000 1.277 9 A HN 0.474 nan 8.150 nan 0.000 0.425 10 I N 0.839 121.488 120.570 0.132 0.000 3.058 10 I HA 0.121 4.291 4.170 0.000 0.000 0.299 10 I C 0.900 177.100 176.117 0.139 0.000 1.238 10 I CA 0.636 62.017 61.300 0.135 0.000 1.423 10 I CB 0.661 38.754 38.000 0.154 0.000 1.330 10 I HN 0.735 nan 8.210 nan 0.000 0.589 11 A N 7.602 130.480 122.820 0.096 0.000 2.343 11 A HA 0.791 5.111 4.320 0.000 0.000 0.308 11 A C -0.684 176.937 177.584 0.063 0.000 1.092 11 A CA -0.493 51.594 52.037 0.083 0.000 0.751 11 A CB 0.959 19.991 19.000 0.052 0.000 1.203 11 A HN 0.590 nan 8.150 nan 0.000 0.452 12 I N 1.729 122.337 120.570 0.063 0.000 2.509 12 I HA 0.583 4.753 4.170 0.000 0.000 0.293 12 I C 0.282 176.416 176.117 0.028 0.000 1.020 12 I CA -0.649 60.665 61.300 0.023 0.000 1.088 12 I CB 2.252 40.239 38.000 -0.021 0.000 1.267 12 I HN 0.706 nan 8.210 nan 0.000 0.430 13 A N 6.536 129.388 122.820 0.053 0.000 2.267 13 A HA 0.688 5.009 4.320 0.000 0.000 0.315 13 A C -0.726 176.928 177.584 0.116 0.000 1.297 13 A CA -0.459 51.657 52.037 0.131 0.000 0.865 13 A CB 0.791 19.905 19.000 0.190 0.000 1.165 13 A HN 0.429 nan 8.150 nan 0.000 0.513 14 V N 4.232 124.200 119.914 0.089 0.000 2.370 14 V HA 0.295 4.415 4.120 0.000 0.000 0.279 14 V C -0.489 175.747 176.094 0.235 0.000 1.029 14 V CA -0.228 62.172 62.300 0.165 0.000 0.870 14 V CB 0.954 32.878 31.823 0.168 0.000 0.984 14 V HN 0.707 nan 8.190 nan 0.000 0.451 15 I N 4.496 125.202 120.570 0.228 0.000 2.304 15 I HA 0.419 4.589 4.170 0.000 0.000 0.291 15 I C 0.356 176.573 176.117 0.168 0.000 1.018 15 I CA 0.113 61.533 61.300 0.200 0.000 1.260 15 I CB 0.475 38.576 38.000 0.169 0.000 1.390 15 I HN 0.563 nan 8.210 nan 0.000 0.475 16 D N 5.371 125.856 120.400 0.142 0.000 2.699 16 D HA -0.162 4.478 4.640 0.000 0.000 0.239 16 D C 1.259 177.607 176.300 0.079 0.000 1.136 16 D CA 1.424 55.476 54.000 0.087 0.000 0.668 16 D CB -1.101 39.733 40.800 0.057 0.000 1.060 16 D HN 1.113 nan 8.370 nan 0.000 0.429 17 G N 0.082 108.961 108.800 0.131 0.000 2.402 17 G HA2 -0.416 3.544 3.960 0.000 0.000 0.300 17 G HA3 -0.416 3.544 3.960 0.000 0.000 0.300 17 G C 1.619 176.564 174.900 0.076 0.000 0.987 17 G CA 1.127 46.296 45.100 0.114 0.000 0.881 17 G HN 1.188 nan 8.290 nan 0.000 0.512 18 C N -0.713 118.643 119.300 0.092 0.000 2.443 18 C HA 0.086 4.546 4.460 0.000 0.000 0.290 18 C C 2.298 177.251 174.990 -0.061 0.000 1.476 18 C CA 0.633 59.637 59.018 -0.024 0.000 1.772 18 C CB -0.571 27.187 27.740 0.030 0.000 1.714 18 C HN 0.650 nan 8.230 nan 0.000 0.562 19 D N 1.830 122.320 120.400 0.149 0.000 2.311 19 D HA -0.045 4.595 4.640 0.000 0.000 0.212 19 D C 2.017 178.369 176.300 0.086 0.000 0.972 19 D CA 1.453 55.592 54.000 0.231 0.000 0.887 19 D CB -1.064 39.906 40.800 0.282 0.000 0.915 19 D HN 0.538 nan 8.370 nan 0.000 0.497 20 G N 0.522 109.312 108.800 -0.015 0.000 2.442 20 G HA2 -0.222 3.739 3.960 0.000 0.000 0.219 20 G HA3 -0.222 3.739 3.960 0.000 0.000 0.219 20 G C 1.499 176.330 174.900 -0.115 0.000 1.141 20 G CA 0.870 45.939 45.100 -0.053 0.000 0.763 20 G HN 0.301 nan 8.290 nan 0.000 0.554 21 L N -1.417 119.623 121.223 -0.304 0.000 2.217 21 L HA 0.161 4.501 4.340 0.000 0.000 0.211 21 L C 1.859 178.589 176.870 -0.234 0.000 1.107 21 L CA 0.625 55.217 54.840 -0.414 0.000 0.783 21 L CB -0.518 40.984 42.059 -0.930 0.000 0.919 21 L HN 0.422 nan 8.230 nan 0.000 0.442 22 W N -1.256 120.114 121.300 0.118 0.000 3.325 22 W HA 0.176 4.836 4.660 0.000 0.000 0.370 22 W C 1.951 178.497 176.519 0.044 0.000 1.169 22 W CA -0.937 56.470 57.345 0.102 0.000 1.874 22 W CB 0.090 29.593 29.460 0.071 0.000 1.076 22 W HN -0.079 nan 8.180 nan 0.000 0.684 23 R N 1.196 121.813 120.500 0.195 0.000 2.115 23 R HA -0.194 4.146 4.340 0.000 0.000 0.239 23 R C 1.595 177.963 176.300 0.114 0.000 1.133 23 R CA 1.629 57.803 56.100 0.123 0.000 0.935 23 R CB -0.465 29.870 30.300 0.058 0.000 0.853 23 R HN 0.313 nan 8.270 nan 0.000 0.433 24 E N 0.252 120.513 120.200 0.101 0.000 2.347 24 E HA -0.069 4.281 4.350 0.000 0.000 0.196 24 E C 1.917 178.571 176.600 0.091 0.000 1.008 24 E CA 0.589 57.037 56.400 0.079 0.000 0.852 24 E CB 0.209 29.936 29.700 0.045 0.000 0.783 24 E HN 0.157 nan 8.360 nan 0.000 0.505 25 V N 1.072 121.062 119.914 0.126 0.000 2.788 25 V HA -0.115 4.005 4.120 0.000 0.000 0.251 25 V C 2.206 178.260 176.094 -0.066 0.000 1.068 25 V CA 0.762 63.080 62.300 0.029 0.000 1.090 25 V CB -0.253 31.570 31.823 0.001 0.000 0.710 25 V HN 0.243 nan 8.190 nan 0.000 0.467 26 L N -0.729 120.455 121.223 -0.066 0.000 2.291 26 L HA -0.037 4.303 4.340 0.000 0.000 0.214 26 L C 2.242 179.113 176.870 0.000 0.000 1.120 26 L CA 1.134 55.851 54.840 -0.205 0.000 0.799 26 L CB -0.439 41.524 42.059 -0.160 0.000 0.925 26 L HN 0.332 nan 8.230 nan 0.000 0.446 27 L N -0.265 120.989 121.223 0.053 0.000 2.068 27 L HA -0.022 4.318 4.340 0.000 0.000 0.204 27 L C 2.679 179.590 176.870 0.068 0.000 1.076 27 L CA 1.199 56.090 54.840 0.085 0.000 0.753 27 L CB -1.007 41.093 42.059 0.068 0.000 0.910 27 L HN 0.265 nan 8.230 nan 0.000 0.439 28 G N 0.286 109.107 108.800 0.035 0.000 2.462 28 G HA2 -0.202 3.758 3.960 0.000 0.000 0.220 28 G HA3 -0.202 3.758 3.960 0.000 0.000 0.220 28 G C 1.519 176.440 174.900 0.036 0.000 1.121 28 G CA 0.575 45.689 45.100 0.024 0.000 0.758 28 G HN 0.230 nan 8.290 nan 0.000 0.559 29 I N 1.075 121.668 120.570 0.037 0.000 2.086 29 I HA -0.137 4.033 4.170 0.000 0.000 0.233 29 I C 2.878 179.088 176.117 0.155 0.000 1.060 29 I CA 1.678 63.031 61.300 0.089 0.000 1.326 29 I CB -0.527 37.511 38.000 0.063 0.000 1.067 29 I HN 0.410 nan 8.210 nan 0.000 0.398 30 E N 1.245 121.585 120.200 0.234 0.000 2.273 30 E HA -0.309 4.041 4.350 0.000 0.000 0.198 30 E C 1.799 178.463 176.600 0.107 0.000 1.002 30 E CA 1.553 58.067 56.400 0.189 0.000 0.828 30 E CB -0.275 29.548 29.700 0.206 0.000 0.747 30 E HN 0.489 nan 8.360 nan 0.000 0.491 31 E N 1.406 121.660 120.200 0.090 0.000 2.047 31 E HA -0.177 4.173 4.350 0.000 0.000 0.191 31 E C 1.704 178.337 176.600 0.055 0.000 0.987 31 E CA 1.353 57.790 56.400 0.061 0.000 0.799 31 E CB -0.026 29.703 29.700 0.050 0.000 0.752 31 E HN 0.253 nan 8.360 nan 0.000 0.449 32 E N -0.750 119.487 120.200 0.061 0.000 2.516 32 E HA 0.013 4.363 4.350 0.000 0.000 0.199 32 E C 0.902 177.538 176.600 0.059 0.000 1.069 32 E CA 0.768 57.201 56.400 0.056 0.000 0.876 32 E CB 0.258 29.995 29.700 0.061 0.000 0.843 32 E HN 0.475 nan 8.360 nan 0.000 0.530 33 G N 1.052 109.892 108.800 0.067 0.000 2.157 33 G HA2 -0.217 3.743 3.960 0.000 0.000 0.239 33 G HA3 -0.217 3.743 3.960 0.000 0.000 0.239 33 G C 0.271 175.207 174.900 0.061 0.000 0.982 33 G CA -0.135 44.998 45.100 0.055 0.000 0.650 33 G HN 0.171 nan 8.290 nan 0.000 0.527 34 I N 2.543 123.167 120.570 0.091 0.000 2.365 34 I HA 0.340 4.510 4.170 0.000 0.000 0.291 34 I C -1.532 174.662 176.117 0.128 0.000 1.004 34 I CA -2.651 58.709 61.300 0.099 0.000 1.311 34 I CB 0.878 38.947 38.000 0.114 0.000 1.401 34 I HN -0.041 nan 8.210 nan 0.000 0.491 35 P HA 0.345 nan 4.420 nan 0.000 0.275 35 P C -1.075 176.294 177.300 0.114 0.000 1.228 35 P CA 0.026 63.130 63.100 0.008 0.000 0.786 35 P CB 0.795 32.474 31.700 -0.035 0.000 0.927 36 F N -0.348 119.615 119.950 0.022 0.000 2.664 36 F HA 0.797 5.324 4.527 0.000 0.000 0.317 36 F C -0.849 174.962 175.800 0.019 0.000 1.108 36 F CA -1.271 56.742 58.000 0.023 0.000 0.957 36 F CB 1.507 40.521 39.000 0.024 0.000 1.365 36 F HN 0.009 nan 8.300 nan 0.000 0.475 37 R N 1.438 122.145 120.500 0.345 0.000 2.771 37 R HA 0.682 5.022 4.340 0.000 0.000 0.274 37 R C -1.859 174.581 176.300 0.233 0.000 0.987 37 R CA -1.052 55.166 56.100 0.197 0.000 0.908 37 R CB 2.310 32.664 30.300 0.091 0.000 1.213 37 R HN 0.778 nan 8.270 nan 0.000 0.468 38 L N 1.105 122.405 121.223 0.127 0.000 2.329 38 L HA 0.527 4.867 4.340 0.000 0.000 0.279 38 L C 0.023 176.811 176.870 -0.137 0.000 1.014 38 L CA -0.431 54.395 54.840 -0.022 0.000 0.814 38 L CB 1.517 43.530 42.059 -0.077 0.000 1.257 38 L HN 0.334 nan 8.230 nan 0.000 0.424 39 Q N 1.250 120.934 119.800 -0.193 0.000 2.310 39 Q HA 0.406 4.746 4.340 0.000 0.000 0.270 39 Q C -1.474 174.340 176.000 -0.308 0.000 1.025 39 Q CA -0.762 54.913 55.803 -0.212 0.000 0.772 39 Q CB 1.493 30.179 28.738 -0.086 0.000 1.253 39 Q HN 0.601 nan 8.270 nan 0.000 0.450 40 H N 2.204 121.201 119.070 -0.122 0.000 2.604 40 H HA 0.304 4.860 4.556 0.000 0.000 0.306 40 H C -0.663 174.537 175.328 -0.213 0.000 1.075 40 H CA -0.251 55.753 56.048 -0.073 0.000 1.357 40 H CB 0.656 30.406 29.762 -0.020 0.000 1.426 40 H HN 0.377 nan 8.280 nan 0.000 0.470 41 H N 4.415 123.575 119.070 0.151 0.000 2.469 41 H HA 0.076 4.633 4.556 0.000 0.000 0.342 41 H C -1.564 173.824 175.328 0.100 0.000 1.115 41 H CA -2.207 53.904 56.048 0.105 0.000 1.204 41 H CB 2.111 31.919 29.762 0.077 0.000 1.492 41 H HN 0.594 nan 8.280 nan 0.000 0.499 42 P HA -0.138 nan 4.420 nan 0.000 0.213 42 P C 0.189 177.563 177.300 0.123 0.000 1.176 42 P CA 1.252 64.427 63.100 0.125 0.000 0.919 42 P CB 0.655 32.414 31.700 0.099 0.000 0.791 43 A N -1.724 121.168 122.820 0.122 0.000 2.564 43 A HA 0.760 5.080 4.320 0.000 0.000 0.288 43 A C -0.424 177.208 177.584 0.081 0.000 1.164 43 A CA -0.097 51.999 52.037 0.099 0.000 0.712 43 A CB 1.567 20.610 19.000 0.072 0.000 1.303 43 A HN 0.446 nan 8.150 nan 0.000 0.418 44 G N -0.653 108.183 108.800 0.061 0.000 2.338 44 G HA2 0.459 4.419 3.960 0.000 0.000 0.295 44 G HA3 0.459 4.419 3.960 0.000 0.000 0.295 44 G C -1.720 173.204 174.900 0.039 0.000 1.461 44 G CA -0.619 44.497 45.100 0.026 0.000 0.817 44 G HN 0.671 nan 8.290 nan 0.000 0.556 45 E N 0.591 120.808 120.200 0.027 0.000 2.257 45 E HA 0.251 4.601 4.350 0.000 0.000 0.278 45 E C 1.526 178.155 176.600 0.049 0.000 1.049 45 E CA -0.065 56.358 56.400 0.038 0.000 0.876 45 E CB 1.518 31.235 29.700 0.028 0.000 1.035 45 E HN 0.577 nan 8.360 nan 0.000 0.419 46 V N 5.866 125.818 119.914 0.064 0.000 2.220 46 V HA -0.294 3.826 4.120 0.000 0.000 0.250 46 V C 1.901 178.039 176.094 0.073 0.000 1.056 46 V CA 2.434 64.776 62.300 0.070 0.000 1.016 46 V CB -0.292 31.577 31.823 0.078 0.000 0.639 46 V HN 0.621 nan 8.190 nan 0.000 0.446 47 V N 1.250 121.205 119.914 0.069 0.000 2.261 47 V HA -0.251 3.869 4.120 0.000 0.000 0.246 47 V C 2.574 178.772 176.094 0.174 0.000 1.047 47 V CA 2.570 64.930 62.300 0.101 0.000 1.015 47 V CB -0.957 30.895 31.823 0.049 0.000 0.642 47 V HN 0.854 nan 8.190 nan 0.000 0.446 48 D N -0.054 120.413 120.400 0.111 0.000 2.133 48 D HA -0.191 4.449 4.640 0.000 0.000 0.195 48 D C 2.141 178.541 176.300 0.168 0.000 0.997 48 D CA 2.010 56.088 54.000 0.129 0.000 0.840 48 D CB 0.112 40.950 40.800 0.064 0.000 0.947 48 D HN 0.454 nan 8.370 nan 0.000 0.452 49 S N 0.459 116.218 115.700 0.099 0.000 2.353 49 S HA -0.147 4.323 4.470 0.000 0.000 0.222 49 S C 2.277 176.937 174.600 0.100 0.000 1.035 49 S CA 1.472 59.706 58.200 0.057 0.000 1.025 49 S CB -0.553 62.657 63.200 0.017 0.000 0.902 49 S HN 0.526 nan 8.310 nan 0.000 0.440 50 A N 0.600 123.506 122.820 0.144 0.000 1.903 50 A HA -0.233 4.087 4.320 0.000 0.000 0.219 50 A C 1.858 179.572 177.584 0.217 0.000 1.191 50 A CA 1.958 54.100 52.037 0.176 0.000 0.638 50 A CB -1.188 17.937 19.000 0.207 0.000 0.823 50 A HN 0.704 nan 8.150 nan 0.000 0.451 51 W N 0.043 121.352 121.300 0.016 0.000 2.354 51 W HA -0.183 4.478 4.660 0.000 0.000 0.315 51 W C 2.484 178.894 176.519 -0.181 0.000 1.206 51 W CA 2.076 59.229 57.345 -0.320 0.000 1.290 51 W CB -0.607 28.553 29.460 -0.499 0.000 1.152 51 W HN 0.442 nan 8.180 nan 0.000 0.489 52 Q N -0.142 119.678 119.800 0.033 0.000 2.181 52 Q HA -0.181 4.159 4.340 0.000 0.000 0.205 52 Q C 2.265 178.177 176.000 -0.145 0.000 0.980 52 Q CA 2.278 58.010 55.803 -0.118 0.000 0.862 52 Q CB -0.510 28.227 28.738 -0.002 0.000 0.905 52 Q HN 0.322 nan 8.270 nan 0.000 0.429 53 A N 0.423 123.205 122.820 -0.063 0.000 1.845 53 A HA -0.171 4.149 4.320 0.000 0.000 0.215 53 A C 2.280 179.812 177.584 -0.088 0.000 1.195 53 A CA 1.724 53.739 52.037 -0.036 0.000 0.616 53 A CB -1.267 17.746 19.000 0.021 0.000 0.832 53 A HN 0.485 nan 8.150 nan 0.000 0.443 54 A N -0.442 122.309 122.820 -0.117 0.000 1.948 54 A HA -0.246 4.074 4.320 0.000 0.000 0.220 54 A C 2.249 179.670 177.584 -0.271 0.000 1.177 54 A CA 1.843 53.791 52.037 -0.149 0.000 0.636 54 A CB -0.543 18.362 19.000 -0.158 0.000 0.815 54 A HN 0.557 nan 8.150 nan 0.000 0.449 55 R N -0.123 120.118 120.500 -0.431 0.000 2.115 55 R HA -0.095 4.245 4.340 0.000 0.000 0.230 55 R C 2.439 178.585 176.300 -0.256 0.000 1.111 55 R CA 1.542 57.370 56.100 -0.454 0.000 0.976 55 R CB -0.241 29.696 30.300 -0.605 0.000 0.870 55 R HN 0.757 nan 8.270 nan 0.000 0.445 56 S N -0.547 115.046 115.700 -0.178 0.000 2.446 56 S HA 0.002 4.472 4.470 0.000 0.000 0.225 56 S C 1.102 175.662 174.600 -0.067 0.000 1.016 56 S CA -0.146 57.992 58.200 -0.104 0.000 0.943 56 S CB 0.214 63.376 63.200 -0.064 0.000 0.786 56 S HN 0.031 nan 8.310 nan 0.000 0.508 57 S N 2.992 118.657 115.700 -0.058 0.000 2.505 57 S HA 0.338 4.808 4.470 0.000 0.000 0.276 57 S C -1.880 172.711 174.600 -0.015 0.000 1.274 57 S CA -1.608 56.585 58.200 -0.012 0.000 1.053 57 S CB 0.902 64.113 63.200 0.018 0.000 0.919 57 S HN 0.064 nan 8.310 nan 0.000 0.490 58 P HA -0.011 nan 4.420 nan 0.000 0.225 58 P C 0.541 177.855 177.300 0.023 0.000 1.148 58 P CA 0.652 63.756 63.100 0.007 0.000 0.779 58 P CB 0.097 31.813 31.700 0.026 0.000 0.780 59 L N -1.698 119.553 121.223 0.046 0.000 2.611 59 L HA 0.171 4.511 4.340 0.000 0.000 0.229 59 L C 1.395 178.340 176.870 0.124 0.000 1.137 59 L CA 0.587 55.477 54.840 0.083 0.000 0.901 59 L CB -0.957 41.158 42.059 0.093 0.000 1.098 59 L HN -0.127 nan 8.230 nan 0.000 0.456 60 L N -3.132 118.121 121.223 0.050 0.000 5.279 60 L HA -0.280 4.060 4.340 0.000 0.000 0.428 60 L C 0.309 177.245 176.870 0.109 0.000 0.974 60 L CA 0.153 54.985 54.840 -0.014 0.000 1.338 60 L CB -1.662 40.334 42.059 -0.106 0.000 1.740 60 L HN -0.003 nan 8.230 nan 0.000 0.657 61 V N 0.493 120.527 119.914 0.200 0.000 2.498 61 V HA 0.705 4.825 4.120 0.000 0.000 0.279 61 V C 0.900 177.062 176.094 0.112 0.000 1.048 61 V CA 0.495 62.923 62.300 0.215 0.000 0.967 61 V CB 1.340 33.269 31.823 0.176 0.000 0.988 61 V HN 0.244 nan 8.190 nan 0.000 0.473 62 G N 4.773 113.637 108.800 0.107 0.000 2.612 62 G HA2 0.764 4.724 3.960 0.000 0.000 0.298 62 G HA3 0.764 4.724 3.960 0.000 0.000 0.298 62 G C -1.448 173.496 174.900 0.073 0.000 1.336 62 G CA -0.523 44.616 45.100 0.065 0.000 0.953 62 G HN 0.405 nan 8.290 nan 0.000 0.482 63 I N 0.394 120.984 120.570 0.035 0.000 2.647 63 I HA 0.747 4.917 4.170 0.000 0.000 0.295 63 I C 0.019 176.134 176.117 -0.002 0.000 1.078 63 I CA -0.978 60.318 61.300 -0.006 0.000 1.048 63 I CB 1.568 39.520 38.000 -0.080 0.000 1.239 63 I HN 0.733 nan 8.210 nan 0.000 0.421 64 A N 4.442 127.253 122.820 -0.014 0.000 2.515 64 A HA 0.916 5.236 4.320 0.000 0.000 0.296 64 A C -1.004 176.546 177.584 -0.056 0.000 1.094 64 A CA -0.518 51.520 52.037 0.001 0.000 0.718 64 A CB 1.969 20.999 19.000 0.050 0.000 1.307 64 A HN 0.983 nan 8.150 nan 0.000 0.408 65 C N 0.981 120.284 119.300 0.004 0.000 3.046 65 C HA 0.807 5.267 4.460 0.000 0.000 0.388 65 C C -0.922 174.235 174.990 0.278 0.000 1.041 65 C CA -0.520 58.513 59.018 0.024 0.000 1.241 65 C CB 0.864 28.418 27.740 -0.310 0.000 1.638 65 C HN 1.078 nan 8.230 nan 0.000 0.539 66 D N 2.120 122.727 120.400 0.344 0.000 2.666 66 D HA 0.377 5.017 4.640 0.000 0.000 0.252 66 D C 0.521 177.043 176.300 0.371 0.000 1.143 66 D CA -0.653 53.535 54.000 0.314 0.000 1.096 66 D CB 0.950 41.877 40.800 0.212 0.000 1.260 66 D HN 0.660 nan 8.370 nan 0.000 0.633 67 R N -1.067 119.493 120.500 0.099 0.000 2.316 67 R HA -0.001 4.340 4.340 0.000 0.000 0.202 67 R C 1.565 177.720 176.300 -0.242 0.000 1.029 67 R CA 0.700 56.706 56.100 -0.156 0.000 1.018 67 R CB -0.082 30.042 30.300 -0.294 0.000 0.888 67 R HN 0.446 nan 8.270 nan 0.000 0.471 68 H N -0.269 118.923 119.070 0.204 0.000 2.393 68 H HA 0.216 4.772 4.556 0.000 0.000 0.301 68 H C 0.638 176.201 175.328 0.392 0.000 1.019 68 H CA 0.800 56.980 56.048 0.219 0.000 1.311 68 H CB 0.476 30.329 29.762 0.151 0.000 1.475 68 H HN 0.058 nan 8.280 nan 0.000 0.572 69 M N 0.314 120.233 119.600 0.530 0.000 2.569 69 M HA 0.452 4.932 4.480 0.000 0.000 0.279 69 M C -1.192 175.182 176.300 0.124 0.000 1.253 69 M CA -0.941 54.584 55.300 0.375 0.000 0.867 69 M CB 3.157 35.852 32.600 0.157 0.000 1.727 69 M HN -0.012 nan 8.290 nan 0.000 0.467 70 L N 0.754 121.768 121.223 -0.348 0.000 2.286 70 L HA 1.058 5.398 4.340 0.000 0.000 0.265 70 L C -1.048 175.647 176.870 -0.292 0.000 1.012 70 L CA -1.232 53.339 54.840 -0.449 0.000 0.818 70 L CB 2.223 43.697 42.059 -0.975 0.000 1.337 70 L HN 0.852 nan 8.230 nan 0.000 0.438 71 V N -0.527 119.268 119.914 -0.198 0.000 2.760 71 V HA 0.600 4.720 4.120 0.000 0.000 0.309 71 V C -0.271 175.775 176.094 -0.081 0.000 1.077 71 V CA -0.670 61.553 62.300 -0.127 0.000 0.910 71 V CB 1.268 33.038 31.823 -0.089 0.000 1.008 71 V HN 0.639 nan 8.190 nan 0.000 0.424 72 V N 4.001 123.882 119.914 -0.054 0.000 2.498 72 V HA 0.492 4.612 4.120 0.000 0.000 0.279 72 V C 0.022 176.121 176.094 0.009 0.000 1.048 72 V CA 0.136 62.437 62.300 0.001 0.000 0.967 72 V CB 0.507 32.365 31.823 0.059 0.000 0.988 72 V HN 1.099 nan 8.190 nan 0.000 0.473 73 H N 2.584 121.683 119.070 0.047 0.000 2.907 73 H HA 0.649 5.205 4.556 0.000 0.000 0.361 73 H C -1.838 173.610 175.328 0.201 0.000 1.194 73 H CA -0.780 55.342 56.048 0.124 0.000 1.152 73 H CB 2.221 32.104 29.762 0.201 0.000 1.867 73 H HN 0.579 nan 8.280 nan 0.000 0.561 74 Y N 1.634 122.170 120.300 0.393 0.000 2.457 74 Y HA 0.163 4.713 4.550 0.000 0.000 0.343 74 Y C 0.682 176.607 175.900 0.043 0.000 0.994 74 Y CA -1.214 56.973 58.100 0.145 0.000 1.031 74 Y CB 1.649 40.188 38.460 0.130 0.000 1.246 74 Y HN 0.661 nan 8.280 nan 0.000 0.449 75 K N 2.424 122.563 120.400 -0.436 0.000 2.103 75 K HA -0.210 4.110 4.320 0.000 0.000 0.207 75 K C 0.228 176.612 176.600 -0.362 0.000 1.048 75 K CA 2.223 58.159 56.287 -0.585 0.000 0.930 75 K CB 0.067 32.234 32.500 -0.555 0.000 0.716 75 K HN 0.704 nan 8.250 nan 0.000 0.444 76 N N 0.400 118.837 118.700 -0.437 0.000 2.467 76 N HA 0.104 4.844 4.740 0.000 0.000 0.184 76 N C 0.153 175.717 175.510 0.090 0.000 1.106 76 N CA 0.121 53.070 53.050 -0.168 0.000 0.892 76 N CB 0.082 38.428 38.487 -0.236 0.000 0.969 76 N HN 0.112 nan 8.380 nan 0.000 0.454 77 L N 1.180 122.544 121.223 0.235 0.000 2.475 77 L HA 0.282 4.622 4.340 0.000 0.000 0.253 77 L C -1.865 175.192 176.870 0.313 0.000 1.198 77 L CA -1.683 53.345 54.840 0.314 0.000 0.814 77 L CB 0.414 42.732 42.059 0.432 0.000 1.134 77 L HN -0.002 nan 8.230 nan 0.000 0.478 78 P HA 0.072 nan 4.420 nan 0.000 0.282 78 P C -0.133 177.011 177.300 -0.260 0.000 1.262 78 P CA -0.257 62.825 63.100 -0.031 0.000 0.773 78 P CB 1.418 33.097 31.700 -0.034 0.000 0.879 79 A N 4.388 126.654 122.820 -0.924 0.000 1.971 79 A HA -0.247 4.073 4.320 0.000 0.000 0.222 79 A C 2.092 179.338 177.584 -0.564 0.000 1.182 79 A CA 2.590 53.569 52.037 -1.763 0.000 0.649 79 A CB -1.676 15.909 19.000 -2.357 0.000 0.818 79 A HN 0.642 nan 8.150 nan 0.000 0.458 80 S N -1.344 114.136 115.700 -0.367 0.000 2.547 80 S HA 0.394 4.864 4.470 0.000 0.000 0.235 80 S C 0.678 175.212 174.600 -0.109 0.000 0.980 80 S CA 0.631 58.719 58.200 -0.187 0.000 0.941 80 S CB -0.332 62.776 63.200 -0.154 0.000 0.763 80 S HN 1.419 nan 8.310 nan 0.000 0.532 81 A N 2.353 125.126 122.820 -0.078 0.000 2.855 81 A HA 0.643 4.963 4.320 0.000 0.000 0.313 81 A C -2.840 174.648 177.584 -0.160 0.000 1.173 81 A CA -1.528 50.455 52.037 -0.090 0.000 0.753 81 A CB 1.017 19.983 19.000 -0.056 0.000 1.200 81 A HN 0.290 nan 8.150 nan 0.000 0.442 82 P HA 0.248 nan 4.420 nan 0.000 0.277 82 P C 0.824 177.858 177.300 -0.442 0.000 1.271 82 P CA -0.452 62.034 63.100 -1.023 0.000 0.795 82 P CB 1.115 32.156 31.700 -1.098 0.000 1.101 83 L N 0.121 121.101 121.223 -0.406 0.000 2.062 83 L HA 0.275 4.615 4.340 0.000 0.000 0.202 83 L C 0.339 176.859 176.870 -0.583 0.000 1.079 83 L CA 1.782 56.316 54.840 -0.510 0.000 0.755 83 L CB -0.815 40.852 42.059 -0.654 0.000 0.913 83 L HN 0.135 nan 8.230 nan 0.000 0.445 84 F N -0.428 119.393 119.950 -0.215 0.000 2.522 84 F HA 0.578 5.105 4.527 0.000 0.000 0.324 84 F C 0.016 175.690 175.800 -0.210 0.000 1.077 84 F CA -1.046 56.818 58.000 -0.227 0.000 0.944 84 F CB 1.575 40.407 39.000 -0.279 0.000 1.175 84 F HN -0.300 nan 8.300 nan 0.000 0.468 85 T N 3.833 118.406 114.554 0.032 0.000 2.840 85 T HA 0.504 4.854 4.350 0.000 0.000 0.287 85 T C -1.377 173.254 174.700 -0.115 0.000 0.991 85 T CA -0.390 61.672 62.100 -0.064 0.000 0.964 85 T CB 1.290 70.125 68.868 -0.055 0.000 0.954 85 T HN 0.396 nan 8.240 nan 0.000 0.438 86 L N 4.727 125.837 121.223 -0.188 0.000 2.280 86 L HA 0.594 4.934 4.340 0.000 0.000 0.287 86 L C -0.503 176.259 176.870 -0.180 0.000 1.023 86 L CA -0.584 54.102 54.840 -0.256 0.000 0.819 86 L CB 0.884 42.703 42.059 -0.401 0.000 1.212 86 L HN 0.519 nan 8.230 nan 0.000 0.420 87 M N 4.360 123.843 119.600 -0.194 0.000 2.162 87 M HA 0.138 4.618 4.480 0.000 0.000 0.356 87 M C 1.362 177.529 176.300 -0.223 0.000 1.303 87 M CA 0.116 55.296 55.300 -0.200 0.000 1.116 87 M CB 0.714 33.070 32.600 -0.406 0.000 1.632 87 M HN 0.716 nan 8.290 nan 0.000 0.469 88 H N 4.406 123.516 119.070 0.067 0.000 2.265 88 H HA -0.236 4.320 4.556 0.000 0.000 0.295 88 H C 1.559 176.978 175.328 0.152 0.000 1.084 88 H CA 3.134 59.319 56.048 0.228 0.000 1.261 88 H CB -0.018 29.826 29.762 0.136 0.000 1.360 88 H HN 0.862 nan 8.280 nan 0.000 0.487 89 H N 0.385 119.656 119.070 0.335 0.000 2.437 89 H HA -0.121 4.435 4.556 0.000 0.000 0.296 89 H C 0.746 176.163 175.328 0.148 0.000 1.121 89 H CA 0.943 57.141 56.048 0.249 0.000 1.255 89 H CB -0.968 28.896 29.762 0.171 0.000 1.366 89 H HN 0.395 nan 8.280 nan 0.000 0.512 90 Q N 2.066 121.880 119.800 0.023 0.000 2.432 90 Q HA 0.037 4.377 4.340 0.000 0.000 0.264 90 Q C 0.046 176.139 176.000 0.155 0.000 1.035 90 Q CA -0.052 55.808 55.803 0.095 0.000 0.908 90 Q CB 0.449 29.148 28.738 -0.066 0.000 1.280 90 Q HN 0.615 nan 8.270 nan 0.000 0.455 91 D N -0.004 120.472 120.400 0.126 0.000 2.352 91 D HA -0.081 4.559 4.640 0.000 0.000 0.238 91 D C 0.775 177.180 176.300 0.175 0.000 1.286 91 D CA 0.212 54.276 54.000 0.106 0.000 0.923 91 D CB 0.329 41.165 40.800 0.059 0.000 1.146 91 D HN 0.511 nan 8.370 nan 0.000 0.471 92 S N -0.748 114.978 115.700 0.043 0.000 2.383 92 S HA -0.349 4.121 4.470 0.000 0.000 0.229 92 S C 1.796 176.450 174.600 0.090 0.000 1.030 92 S CA 1.412 59.613 58.200 0.002 0.000 1.002 92 S CB -0.636 62.532 63.200 -0.054 0.000 0.829 92 S HN 0.578 nan 8.310 nan 0.000 0.467 93 Q N 2.693 122.524 119.800 0.053 0.000 2.029 93 Q HA -0.120 4.220 4.340 0.000 0.000 0.209 93 Q C 2.200 178.211 176.000 0.017 0.000 0.999 93 Q CA 2.462 58.282 55.803 0.028 0.000 0.857 93 Q CB -1.223 27.522 28.738 0.013 0.000 0.926 93 Q HN 0.664 nan 8.270 nan 0.000 0.415 94 A N -0.385 122.442 122.820 0.012 0.000 2.070 94 A HA -0.208 4.112 4.320 0.000 0.000 0.220 94 A C 1.897 179.412 177.584 -0.114 0.000 1.159 94 A CA 1.530 53.524 52.037 -0.072 0.000 0.656 94 A CB -0.831 18.111 19.000 -0.095 0.000 0.800 94 A HN 0.627 nan 8.150 nan 0.000 0.453 95 H N -1.224 117.801 119.070 -0.076 0.000 2.307 95 H HA -0.062 4.494 4.556 0.000 0.000 0.303 95 H C 2.437 177.727 175.328 -0.064 0.000 1.073 95 H CA 1.797 57.813 56.048 -0.053 0.000 1.338 95 H CB 0.029 29.786 29.762 -0.009 0.000 1.389 95 H HN 0.444 nan 8.280 nan 0.000 0.503 96 R N 1.474 122.025 120.500 0.085 0.000 2.081 96 R HA -0.067 4.273 4.340 0.000 0.000 0.235 96 R C 1.847 178.128 176.300 -0.032 0.000 1.131 96 R CA 1.576 57.692 56.100 0.027 0.000 0.960 96 R CB -0.398 29.917 30.300 0.025 0.000 0.856 96 R HN 0.398 nan 8.270 nan 0.000 0.436 97 N N -1.172 117.489 118.700 -0.065 0.000 2.080 97 N HA -0.137 4.603 4.740 0.000 0.000 0.189 97 N C 1.400 176.793 175.510 -0.196 0.000 1.036 97 N CA 1.731 54.713 53.050 -0.114 0.000 0.846 97 N CB -0.215 38.194 38.487 -0.129 0.000 1.015 97 N HN 0.199 nan 8.380 nan 0.000 0.423 98 T N 0.364 114.760 114.554 -0.264 0.000 2.649 98 T HA -0.209 4.141 4.350 0.000 0.000 0.268 98 T C 1.874 176.445 174.700 -0.214 0.000 1.036 98 T CA 1.639 63.534 62.100 -0.341 0.000 1.157 98 T CB -0.814 67.861 68.868 -0.322 0.000 0.861 98 T HN 0.486 nan 8.240 nan 0.000 0.445 99 G N 1.062 109.781 108.800 -0.136 0.000 2.433 99 G HA2 -0.239 3.721 3.960 0.000 0.000 0.216 99 G HA3 -0.239 3.721 3.960 0.000 0.000 0.216 99 G C 1.408 176.281 174.900 -0.046 0.000 1.186 99 G CA 1.055 46.103 45.100 -0.088 0.000 0.779 99 G HN 0.588 nan 8.290 nan 0.000 0.543 100 N N 0.995 119.675 118.700 -0.034 0.000 2.002 100 N HA -0.204 4.536 4.740 0.000 0.000 0.199 100 N C 2.077 177.607 175.510 0.034 0.000 1.060 100 N CA 1.433 54.487 53.050 0.006 0.000 0.867 100 N CB -0.287 38.200 38.487 0.001 0.000 1.069 100 N HN 0.127 nan 8.380 nan 0.000 0.430 101 N N 1.036 119.728 118.700 -0.014 0.000 2.133 101 N HA -0.200 4.540 4.740 0.000 0.000 0.193 101 N C 1.586 177.185 175.510 0.149 0.000 1.012 101 N CA 1.336 54.422 53.050 0.060 0.000 0.871 101 N CB -0.703 37.551 38.487 -0.389 0.000 1.011 101 N HN 0.323 nan 8.380 nan 0.000 0.435 102 A N 0.198 123.045 122.820 0.046 0.000 1.986 102 A HA -0.013 4.307 4.320 0.000 0.000 0.220 102 A C 2.199 179.855 177.584 0.120 0.000 1.171 102 A CA 2.185 54.271 52.037 0.082 0.000 0.640 102 A CB -0.478 18.522 19.000 0.000 0.000 0.811 102 A HN 0.395 nan 8.150 nan 0.000 0.451 103 A N -1.713 121.179 122.820 0.119 0.000 2.108 103 A HA 0.278 4.598 4.320 0.000 0.000 0.206 103 A C 1.959 179.624 177.584 0.135 0.000 1.212 103 A CA 0.742 52.849 52.037 0.117 0.000 0.843 103 A CB -0.130 18.929 19.000 0.098 0.000 0.902 103 A HN 0.370 nan 8.150 nan 0.000 0.477 104 R N -0.514 120.093 120.500 0.179 0.000 2.159 104 R HA -0.111 4.229 4.340 0.000 0.000 0.237 104 R C 1.864 178.265 176.300 0.169 0.000 1.131 104 R CA 1.364 57.571 56.100 0.178 0.000 0.982 104 R CB -0.453 30.004 30.300 0.262 0.000 0.868 104 R HN 0.520 nan 8.270 nan 0.000 0.453 105 L N -0.424 121.012 121.223 0.353 0.000 2.044 105 L HA -0.090 4.250 4.340 0.000 0.000 0.205 105 L C 1.728 178.625 176.870 0.046 0.000 1.075 105 L CA 1.484 56.480 54.840 0.260 0.000 0.747 105 L CB -0.235 42.035 42.059 0.352 0.000 0.903 105 L HN -0.063 nan 8.230 nan 0.000 0.435 106 V N -0.368 119.592 119.914 0.077 0.000 2.720 106 V HA -0.243 3.877 4.120 0.000 0.000 0.256 106 V C 1.978 178.093 176.094 0.035 0.000 1.082 106 V CA 1.933 64.268 62.300 0.058 0.000 1.101 106 V CB -0.837 31.035 31.823 0.082 0.000 0.693 106 V HN 0.487 nan 8.190 nan 0.000 0.479 107 K N -0.328 120.086 120.400 0.023 0.000 2.374 107 K HA 0.392 4.712 4.320 0.000 0.000 0.202 107 K C 1.183 177.766 176.600 -0.028 0.000 1.040 107 K CA 0.501 56.792 56.287 0.007 0.000 1.085 107 K CB 0.837 33.348 32.500 0.018 0.000 0.873 107 K HN 0.373 nan 8.250 nan 0.000 0.539 108 G N 3.012 111.772 108.800 -0.066 0.000 2.356 108 G HA2 -0.263 3.697 3.960 0.000 0.000 0.296 108 G HA3 -0.263 3.697 3.960 0.000 0.000 0.296 108 G C 0.092 174.922 174.900 -0.116 0.000 1.022 108 G CA 0.626 45.658 45.100 -0.115 0.000 0.961 108 G HN 0.461 nan 8.290 nan 0.000 0.510 109 I N -2.542 117.957 120.570 -0.119 0.000 2.607 109 I HA 0.698 4.868 4.170 0.000 0.000 0.305 109 I C -1.712 174.292 176.117 -0.188 0.000 0.995 109 I CA -3.293 57.942 61.300 -0.107 0.000 1.148 109 I CB 1.764 39.737 38.000 -0.045 0.000 1.323 109 I HN -0.083 nan 8.210 nan 0.000 0.461 110 P HA 0.063 nan 4.420 nan 0.000 0.266 110 P C -0.792 176.475 177.300 -0.054 0.000 1.195 110 P CA 0.303 63.297 63.100 -0.177 0.000 0.768 110 P CB 0.274 31.928 31.700 -0.077 0.000 0.838 111 F N 1.732 121.702 119.950 0.034 0.000 2.490 111 F HA 0.298 4.825 4.527 0.000 0.000 0.336 111 F C 1.809 177.605 175.800 -0.007 0.000 1.178 111 F CA 0.120 58.141 58.000 0.035 0.000 1.301 111 F CB 0.031 39.100 39.000 0.115 0.000 1.175 111 F HN 0.289 nan 8.300 nan 0.000 0.593 112 R N 0.319 120.918 120.500 0.165 0.000 2.782 112 R HA 0.341 4.681 4.340 0.000 0.000 0.258 112 R C -0.833 175.451 176.300 -0.027 0.000 1.055 112 R CA -0.779 55.350 56.100 0.048 0.000 1.065 112 R CB 1.052 31.362 30.300 0.016 0.000 1.172 112 R HN 0.564 nan 8.270 nan 0.000 0.510 113 D N 0.000 120.382 120.400 -0.029 0.000 6.856 113 D HA 0.000 4.640 4.640 0.000 0.000 0.175 113 D CA 0.000 53.968 54.000 -0.054 0.000 0.868 113 D CB 0.000 40.787 40.800 -0.021 0.000 0.688 113 D HN 0.000 nan 8.370 nan 0.000 0.683