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 1r4c_1_E DATA FIRST_RESID 11 DATA SEQUENCE GGPMDASVEE EGVRRALDFA VGEYNKASND MYHSRALQVV RARKQIVAGV DATA SEQUENCE NYFLDVELGR TTcTKTQPNL DNcPFHDQPH LKRKAFcSFQ IYAVPWQGTM DATA SEQUENCE TLSKSTcQDA 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 11 G C 0.000 174.919 174.900 0.032 0.000 0.946 11 G CA 0.000 45.124 45.100 0.041 0.000 0.502 12 G N -0.012 108.808 108.800 0.033 0.000 2.387 12 G HA2 0.506 4.466 3.960 0.000 0.000 0.309 12 G HA3 0.506 4.466 3.960 0.000 0.000 0.309 12 G C -3.438 171.477 174.900 0.026 0.000 1.641 12 G CA -0.517 44.599 45.100 0.027 0.000 0.904 12 G HN 0.311 nan 8.290 nan 0.000 0.661 13 P HA 0.185 nan 4.420 nan 0.000 0.255 13 P C -0.078 177.234 177.300 0.019 0.000 1.173 13 P CA 0.404 63.517 63.100 0.022 0.000 0.780 13 P CB 0.169 31.880 31.700 0.019 0.000 0.758 14 M N 3.064 122.675 119.600 0.020 0.000 2.188 14 M HA 0.189 4.669 4.480 0.000 0.000 0.357 14 M C 0.672 176.981 176.300 0.014 0.000 1.204 14 M CA -0.536 54.774 55.300 0.017 0.000 1.095 14 M CB 0.212 32.822 32.600 0.018 0.000 1.604 14 M HN 0.259 nan 8.290 nan 0.000 0.464 15 D N 1.906 122.314 120.400 0.012 0.000 2.443 15 D HA 0.402 5.042 4.640 0.000 0.000 0.239 15 D C -0.799 175.507 176.300 0.010 0.000 1.136 15 D CA -0.175 53.831 54.000 0.010 0.000 0.879 15 D CB 0.789 41.594 40.800 0.008 0.000 1.195 15 D HN 0.665 nan 8.370 nan 0.000 0.443 16 A N 1.765 124.591 122.820 0.009 0.000 2.483 16 A HA 0.742 5.062 4.320 0.000 0.000 0.286 16 A C -0.734 176.854 177.584 0.008 0.000 1.207 16 A CA -0.579 51.464 52.037 0.009 0.000 0.764 16 A CB 1.455 20.461 19.000 0.011 0.000 1.341 16 A HN 0.792 nan 8.150 nan 0.000 0.428 17 S N -1.217 114.488 115.700 0.008 0.000 2.569 17 S HA 0.498 4.968 4.470 0.000 0.000 0.280 17 S C 0.404 175.008 174.600 0.007 0.000 1.111 17 S CA -0.159 58.045 58.200 0.006 0.000 0.887 17 S CB 1.052 64.255 63.200 0.005 0.000 1.095 17 S HN 0.975 nan 8.310 nan 0.000 0.476 18 V N 1.140 121.058 119.914 0.006 0.000 2.720 18 V HA -0.142 3.978 4.120 0.000 0.000 0.256 18 V C 2.275 178.374 176.094 0.008 0.000 1.082 18 V CA 1.837 64.142 62.300 0.008 0.000 1.101 18 V CB -1.365 30.461 31.823 0.005 0.000 0.693 18 V HN 0.934 nan 8.190 nan 0.000 0.479 19 E N 0.237 120.441 120.200 0.007 0.000 2.209 19 E HA -0.147 4.203 4.350 0.000 0.000 0.196 19 E C 0.924 177.529 176.600 0.008 0.000 0.993 19 E CA 0.422 56.826 56.400 0.007 0.000 0.819 19 E CB -0.012 29.692 29.700 0.006 0.000 0.745 19 E HN 0.706 nan 8.360 nan 0.000 0.477 20 E N 0.744 120.949 120.200 0.009 0.000 2.415 20 E HA -0.091 4.260 4.350 0.000 0.000 0.262 20 E C 1.183 177.789 176.600 0.010 0.000 1.038 20 E CA 0.029 56.435 56.400 0.009 0.000 0.921 20 E CB 0.642 30.347 29.700 0.009 0.000 0.950 20 E HN 0.287 nan 8.360 nan 0.000 0.438 21 E N 2.467 122.672 120.200 0.009 0.000 2.106 21 E HA -0.152 4.198 4.350 0.000 0.000 0.192 21 E C 1.730 178.337 176.600 0.011 0.000 0.984 21 E CA 1.109 57.515 56.400 0.010 0.000 0.806 21 E CB -0.161 29.543 29.700 0.007 0.000 0.750 21 E HN 0.646 nan 8.360 nan 0.000 0.458 22 G N 1.454 110.259 108.800 0.008 0.000 2.402 22 G HA2 -0.185 3.775 3.960 0.000 0.000 0.216 22 G HA3 -0.185 3.775 3.960 0.000 0.000 0.216 22 G C 1.736 176.645 174.900 0.016 0.000 1.162 22 G CA 0.901 46.005 45.100 0.007 0.000 0.777 22 G HN 0.203 nan 8.290 nan 0.000 0.539 23 V N 0.642 120.567 119.914 0.018 0.000 2.307 23 V HA -0.125 3.995 4.120 0.000 0.000 0.245 23 V C 2.922 179.034 176.094 0.031 0.000 1.045 23 V CA 1.742 64.056 62.300 0.023 0.000 1.024 23 V CB -0.444 31.390 31.823 0.017 0.000 0.651 23 V HN 0.282 nan 8.190 nan 0.000 0.449 24 R N -0.158 120.358 120.500 0.027 0.000 2.081 24 R HA -0.128 4.212 4.340 0.000 0.000 0.235 24 R C 2.524 178.852 176.300 0.047 0.000 1.131 24 R CA 1.453 57.572 56.100 0.032 0.000 0.960 24 R CB -0.351 29.964 30.300 0.025 0.000 0.856 24 R HN 0.480 nan 8.270 nan 0.000 0.436 25 R N 0.189 120.715 120.500 0.044 0.000 2.092 25 R HA -0.056 4.284 4.340 0.000 0.000 0.231 25 R C 2.323 178.682 176.300 0.099 0.000 1.119 25 R CA 1.323 57.457 56.100 0.058 0.000 0.970 25 R CB -0.306 30.010 30.300 0.026 0.000 0.864 25 R HN 0.192 nan 8.270 nan 0.000 0.440 26 A N 1.153 124.023 122.820 0.084 0.000 1.902 26 A HA -0.150 4.171 4.320 0.000 0.000 0.217 26 A C 2.067 179.749 177.584 0.163 0.000 1.181 26 A CA 1.045 53.161 52.037 0.133 0.000 0.623 26 A CB -0.436 18.613 19.000 0.083 0.000 0.818 26 A HN 0.253 nan 8.150 nan 0.000 0.443 27 L N 0.111 121.391 121.223 0.096 0.000 1.994 27 L HA -0.159 4.181 4.340 0.000 0.000 0.208 27 L C 1.682 178.595 176.870 0.071 0.000 1.071 27 L CA 2.650 57.528 54.840 0.063 0.000 0.745 27 L CB -0.690 41.389 42.059 0.033 0.000 0.892 27 L HN 0.311 nan 8.230 nan 0.000 0.431 28 D N -0.832 119.622 120.400 0.090 0.000 2.123 28 D HA -0.246 4.394 4.640 0.000 0.000 0.196 28 D C 1.980 178.355 176.300 0.125 0.000 0.992 28 D CA 1.658 55.714 54.000 0.094 0.000 0.833 28 D CB -0.362 40.496 40.800 0.097 0.000 0.954 28 D HN 0.433 nan 8.370 nan 0.000 0.455 29 F N 1.585 121.552 119.950 0.028 0.000 2.075 29 F HA -0.114 4.413 4.527 0.000 0.000 0.297 29 F C 2.201 178.025 175.800 0.040 0.000 1.113 29 F CA 1.647 59.667 58.000 0.032 0.000 1.218 29 F CB -0.536 38.478 39.000 0.024 0.000 0.984 29 F HN -0.052 nan 8.300 nan 0.000 0.472 30 A N 0.091 122.868 122.820 -0.072 0.000 1.883 30 A HA -0.148 4.172 4.320 0.000 0.000 0.217 30 A C 2.328 179.837 177.584 -0.124 0.000 1.186 30 A CA 2.188 54.126 52.037 -0.164 0.000 0.624 30 A CB -1.467 17.533 19.000 -0.001 0.000 0.822 30 A HN 0.306 nan 8.150 nan 0.000 0.444 31 V N -0.010 119.869 119.914 -0.059 0.000 2.343 31 V HA -0.201 3.919 4.120 0.000 0.000 0.247 31 V C 2.836 178.933 176.094 0.005 0.000 1.051 31 V CA 1.968 64.249 62.300 -0.032 0.000 1.036 31 V CB -1.560 30.239 31.823 -0.040 0.000 0.654 31 V HN 0.629 nan 8.190 nan 0.000 0.451 32 G N -0.236 108.546 108.800 -0.030 0.000 2.476 32 G HA2 -0.248 3.712 3.960 0.000 0.000 0.218 32 G HA3 -0.248 3.712 3.960 0.000 0.000 0.218 32 G C 1.470 176.323 174.900 -0.078 0.000 1.164 32 G CA 0.860 45.948 45.100 -0.020 0.000 0.768 32 G HN 0.504 nan 8.290 nan 0.000 0.560 33 E N -0.243 119.822 120.200 -0.225 0.000 2.106 33 E HA -0.101 4.249 4.350 0.000 0.000 0.192 33 E C 2.011 178.561 176.600 -0.084 0.000 0.984 33 E CA 0.642 56.912 56.400 -0.216 0.000 0.806 33 E CB -0.446 29.019 29.700 -0.393 0.000 0.750 33 E HN 0.640 nan 8.360 nan 0.000 0.458 34 Y N 2.490 122.702 120.300 -0.146 0.000 2.128 34 Y HA -0.204 4.346 4.550 0.000 0.000 0.284 34 Y C 1.923 177.781 175.900 -0.070 0.000 1.154 34 Y CA 1.741 59.785 58.100 -0.095 0.000 1.149 34 Y CB -0.135 38.272 38.460 -0.089 0.000 0.976 34 Y HN -0.009 nan 8.280 nan 0.000 0.505 35 N N 0.624 119.369 118.700 0.076 0.000 2.244 35 N HA -0.184 4.556 4.740 0.000 0.000 0.183 35 N C 1.841 177.318 175.510 -0.054 0.000 1.016 35 N CA 1.375 54.435 53.050 0.017 0.000 0.866 35 N CB -0.314 38.241 38.487 0.114 0.000 0.980 35 N HN 0.458 nan 8.380 nan 0.000 0.430 36 K N 0.942 121.311 120.400 -0.052 0.000 2.025 36 K HA -0.007 4.314 4.320 0.000 0.000 0.207 36 K C 1.860 178.405 176.600 -0.093 0.000 1.049 36 K CA 1.239 57.493 56.287 -0.055 0.000 0.933 36 K CB -0.011 32.462 32.500 -0.046 0.000 0.714 36 K HN 0.054 nan 8.250 nan 0.000 0.438 37 A N 0.679 123.416 122.820 -0.139 0.000 2.016 37 A HA -0.013 4.307 4.320 0.000 0.000 0.217 37 A C 1.253 178.717 177.584 -0.200 0.000 1.162 37 A CA 0.762 52.709 52.037 -0.150 0.000 0.662 37 A CB -0.320 18.590 19.000 -0.150 0.000 0.812 37 A HN 0.397 nan 8.150 nan 0.000 0.450 38 S N -0.029 115.485 115.700 -0.311 0.000 2.584 38 S HA 0.079 4.549 4.470 0.000 0.000 0.270 38 S C 0.613 175.113 174.600 -0.165 0.000 1.346 38 S CA -0.305 57.700 58.200 -0.325 0.000 1.018 38 S CB 0.182 63.086 63.200 -0.494 0.000 0.899 38 S HN 0.443 nan 8.310 nan 0.000 0.542 39 N N 1.805 120.431 118.700 -0.122 0.000 2.230 39 N HA 0.140 4.880 4.740 0.000 0.000 0.202 39 N C -0.709 174.769 175.510 -0.053 0.000 1.119 39 N CA -0.026 52.980 53.050 -0.074 0.000 0.851 39 N CB -0.068 38.385 38.487 -0.057 0.000 0.990 39 N HN 0.641 nan 8.380 nan 0.000 0.497 40 D N 0.677 121.050 120.400 -0.046 0.000 2.341 40 D HA 0.036 4.676 4.640 0.000 0.000 0.245 40 D C 1.727 178.007 176.300 -0.033 0.000 1.106 40 D CA -0.131 53.866 54.000 -0.005 0.000 0.905 40 D CB 0.954 41.788 40.800 0.057 0.000 1.202 40 D HN 0.080 nan 8.370 nan 0.000 0.426 41 M N 0.753 120.293 119.600 -0.100 0.000 2.506 41 M HA 0.099 4.579 4.480 0.000 0.000 0.260 41 M C -0.502 175.670 176.300 -0.214 0.000 1.104 41 M CA 0.509 55.688 55.300 -0.201 0.000 1.112 41 M CB 0.133 32.540 32.600 -0.322 0.000 1.401 41 M HN 0.130 nan 8.290 nan 0.000 0.473 42 Y N 0.995 121.320 120.300 0.042 0.000 2.334 42 Y HA 0.363 4.914 4.550 0.000 0.000 0.328 42 Y C 0.112 176.072 175.900 0.101 0.000 1.130 42 Y CA -1.116 57.025 58.100 0.068 0.000 1.163 42 Y CB 0.376 38.868 38.460 0.053 0.000 1.207 42 Y HN 0.128 nan 8.280 nan 0.000 0.471 43 H N 1.040 120.233 119.070 0.205 0.000 2.803 43 H HA 0.336 4.892 4.556 0.000 0.000 0.330 43 H C -0.570 174.839 175.328 0.135 0.000 1.057 43 H CA 0.171 56.300 56.048 0.136 0.000 1.458 43 H CB 0.605 30.425 29.762 0.097 0.000 1.470 43 H HN 0.596 nan 8.280 nan 0.000 0.560 44 S N 4.094 119.599 115.700 -0.325 0.000 2.638 44 S HA 0.590 5.060 4.470 0.000 0.000 0.298 44 S C -0.457 173.855 174.600 -0.481 0.000 1.111 44 S CA -0.828 57.220 58.200 -0.252 0.000 1.027 44 S CB 1.395 64.577 63.200 -0.031 0.000 1.064 44 S HN 0.749 nan 8.310 nan 0.000 0.525 45 R N 0.146 120.493 120.500 -0.255 0.000 2.774 45 R HA 0.660 5.000 4.340 0.000 0.000 0.272 45 R C -1.317 174.908 176.300 -0.125 0.000 1.000 45 R CA -0.680 55.317 56.100 -0.172 0.000 0.906 45 R CB 1.312 31.574 30.300 -0.063 0.000 1.227 45 R HN 0.723 nan 8.270 nan 0.000 0.468 46 A N 3.338 126.103 122.820 -0.093 0.000 2.454 46 A HA 0.228 4.548 4.320 0.000 0.000 0.260 46 A C 0.587 178.137 177.584 -0.057 0.000 1.106 46 A CA -0.146 51.841 52.037 -0.084 0.000 0.780 46 A CB 0.115 19.079 19.000 -0.060 0.000 1.044 46 A HN 0.791 nan 8.150 nan 0.000 0.498 47 L N 0.798 121.984 121.223 -0.061 0.000 2.249 47 L HA 0.116 4.456 4.340 0.000 0.000 0.207 47 L C 1.012 177.862 176.870 -0.033 0.000 1.090 47 L CA 0.870 55.685 54.840 -0.043 0.000 0.802 47 L CB -0.130 41.901 42.059 -0.046 0.000 0.947 47 L HN 0.972 nan 8.230 nan 0.000 0.453 48 Q N -2.118 117.659 119.800 -0.038 0.000 2.686 48 Q HA 0.296 4.636 4.340 0.000 0.000 0.266 48 Q C -1.567 174.414 176.000 -0.032 0.000 0.965 48 Q CA -0.749 55.037 55.803 -0.029 0.000 0.894 48 Q CB 1.585 30.308 28.738 -0.024 0.000 1.583 48 Q HN -0.242 nan 8.270 nan 0.000 0.405 49 V N 3.076 122.977 119.914 -0.022 0.000 2.353 49 V HA 0.141 4.261 4.120 0.000 0.000 0.264 49 V C 1.226 177.310 176.094 -0.016 0.000 1.049 49 V CA 0.170 62.458 62.300 -0.020 0.000 0.896 49 V CB 0.771 32.587 31.823 -0.011 0.000 1.025 49 V HN 0.775 nan 8.190 nan 0.000 0.475 50 V N 2.318 122.221 119.914 -0.018 0.000 2.719 50 V HA 0.259 4.379 4.120 0.000 0.000 0.252 50 V C 0.888 176.977 176.094 -0.009 0.000 1.065 50 V CA 0.799 63.090 62.300 -0.014 0.000 1.086 50 V CB -0.398 31.415 31.823 -0.016 0.000 0.700 50 V HN 0.768 nan 8.190 nan 0.000 0.467 51 R N -0.063 120.432 120.500 -0.007 0.000 2.561 51 R HA 0.687 5.027 4.340 0.000 0.000 0.266 51 R C -1.756 174.544 176.300 0.000 0.000 1.091 51 R CA 0.199 56.298 56.100 -0.003 0.000 0.927 51 R CB 2.072 32.371 30.300 -0.002 0.000 1.240 51 R HN 0.441 nan 8.270 nan 0.000 0.449 52 A N 4.312 127.134 122.820 0.004 0.000 2.422 52 A HA 0.791 5.111 4.320 0.000 0.000 0.302 52 A C -1.102 176.487 177.584 0.009 0.000 1.041 52 A CA -0.777 51.265 52.037 0.007 0.000 0.708 52 A CB 1.615 20.620 19.000 0.008 0.000 1.257 52 A HN 0.721 nan 8.150 nan 0.000 0.414 53 R N 0.757 121.265 120.500 0.012 0.000 2.739 53 R HA 0.607 4.947 4.340 0.000 0.000 0.271 53 R C -1.332 174.977 176.300 0.016 0.000 1.010 53 R CA -0.814 55.294 56.100 0.013 0.000 0.897 53 R CB 2.857 33.165 30.300 0.014 0.000 1.236 53 R HN 0.905 nan 8.270 nan 0.000 0.466 54 K N 0.369 120.779 120.400 0.017 0.000 2.508 54 K HA 0.440 4.761 4.320 0.000 0.000 0.260 54 K C -1.305 175.308 176.600 0.022 0.000 0.949 54 K CA -1.060 55.237 56.287 0.018 0.000 0.834 54 K CB 2.671 35.181 32.500 0.016 0.000 1.365 54 K HN 0.645 nan 8.250 nan 0.000 0.437 55 Q N 1.552 121.367 119.800 0.025 0.000 2.340 55 Q HA 0.448 4.789 4.340 0.000 0.000 0.276 55 Q C -1.212 174.811 176.000 0.039 0.000 1.048 55 Q CA -0.947 54.877 55.803 0.033 0.000 0.832 55 Q CB 1.624 30.384 28.738 0.037 0.000 1.373 55 Q HN 0.641 nan 8.270 nan 0.000 0.409 56 I N 2.110 122.710 120.570 0.051 0.000 2.588 56 I HA 0.134 4.304 4.170 0.000 0.000 0.283 56 I C -0.510 175.659 176.117 0.086 0.000 1.119 56 I CA -0.544 60.793 61.300 0.063 0.000 1.419 56 I CB 1.142 39.184 38.000 0.070 0.000 1.394 56 I HN 0.458 nan 8.210 nan 0.000 0.562 57 V N 6.580 126.545 119.914 0.085 0.000 2.370 57 V HA 0.655 4.775 4.120 0.000 0.000 0.283 57 V C 0.080 176.279 176.094 0.175 0.000 1.023 57 V CA -0.393 61.974 62.300 0.113 0.000 0.857 57 V CB 1.282 33.129 31.823 0.040 0.000 0.985 57 V HN 0.829 nan 8.190 nan 0.000 0.443 58 A N 3.881 126.862 122.820 0.268 0.000 2.414 58 A HA 0.972 5.292 4.320 0.000 0.000 0.286 58 A C -0.005 177.786 177.584 0.345 0.000 1.073 58 A CA 0.212 52.455 52.037 0.343 0.000 0.727 58 A CB 1.641 20.881 19.000 0.399 0.000 1.215 58 A HN 1.223 nan 8.150 nan 0.000 0.430 59 G N -0.372 108.590 108.800 0.271 0.000 2.500 59 G HA2 0.601 4.561 3.960 0.000 0.000 0.299 59 G HA3 0.601 4.561 3.960 0.000 0.000 0.299 59 G C -1.829 173.068 174.900 -0.005 0.000 1.242 59 G CA -0.040 45.031 45.100 -0.049 0.000 0.859 59 G HN 1.293 nan 8.290 nan 0.000 0.481 60 V N 0.553 120.335 119.914 -0.221 0.000 2.733 60 V HA 0.442 4.562 4.120 0.000 0.000 0.306 60 V C -0.665 175.265 176.094 -0.273 0.000 1.084 60 V CA -0.881 61.283 62.300 -0.227 0.000 0.905 60 V CB 1.814 33.438 31.823 -0.332 0.000 1.010 60 V HN 0.676 nan 8.190 nan 0.000 0.424 61 N N 2.721 121.281 118.700 -0.233 0.000 2.426 61 N HA 0.551 5.291 4.740 0.000 0.000 0.275 61 N C -1.639 173.504 175.510 -0.611 0.000 1.019 61 N CA -0.470 52.373 53.050 -0.346 0.000 0.941 61 N CB 1.197 39.484 38.487 -0.334 0.000 1.123 61 N HN 0.584 nan 8.380 nan 0.000 0.486 62 Y N 2.014 122.084 120.300 -0.382 0.000 2.341 62 Y HA 0.373 4.923 4.550 0.000 0.000 0.337 62 Y C -0.651 174.997 175.900 -0.419 0.000 1.014 62 Y CA -0.640 57.305 58.100 -0.258 0.000 1.111 62 Y CB 0.804 39.200 38.460 -0.107 0.000 1.194 62 Y HN 0.395 nan 8.280 nan 0.000 0.462 63 F N 4.456 124.536 119.950 0.216 0.000 2.375 63 F HA 0.530 5.057 4.527 0.000 0.000 0.361 63 F C -0.718 175.189 175.800 0.177 0.000 1.117 63 F CA -0.752 57.350 58.000 0.169 0.000 1.037 63 F CB 0.780 39.844 39.000 0.106 0.000 1.192 63 F HN 0.150 nan 8.300 nan 0.000 0.452 64 L N 4.006 125.422 121.223 0.321 0.000 2.349 64 L HA 0.469 4.809 4.340 0.000 0.000 0.278 64 L C -0.927 176.079 176.870 0.226 0.000 0.996 64 L CA -0.745 54.258 54.840 0.272 0.000 0.825 64 L CB 1.785 44.016 42.059 0.286 0.000 1.243 64 L HN 0.464 nan 8.230 nan 0.000 0.412 65 D N 3.833 124.337 120.400 0.172 0.000 2.329 65 D HA 0.443 5.083 4.640 0.000 0.000 0.232 65 D C -0.658 175.731 176.300 0.148 0.000 1.088 65 D CA -0.062 54.011 54.000 0.122 0.000 0.835 65 D CB 2.834 43.701 40.800 0.113 0.000 1.078 65 D HN 0.067 nan 8.370 nan 0.000 0.495 66 V N 1.973 121.958 119.914 0.119 0.000 2.709 66 V HA 0.205 4.325 4.120 0.000 0.000 0.308 66 V C 0.052 176.119 176.094 -0.045 0.000 1.062 66 V CA -0.945 61.421 62.300 0.110 0.000 0.901 66 V CB 2.635 34.594 31.823 0.228 0.000 1.003 66 V HN 0.422 nan 8.190 nan 0.000 0.425 67 E N 4.217 124.291 120.200 -0.210 0.000 2.167 67 E HA 0.520 4.870 4.350 0.000 0.000 0.284 67 E C -1.387 174.991 176.600 -0.370 0.000 1.016 67 E CA -0.415 55.543 56.400 -0.737 0.000 0.817 67 E CB 0.948 30.098 29.700 -0.916 0.000 1.080 67 E HN 0.571 nan 8.360 nan 0.000 0.397 68 L N 3.618 124.655 121.223 -0.309 0.000 2.325 68 L HA 0.586 4.926 4.340 0.000 0.000 0.278 68 L C 0.489 177.285 176.870 -0.125 0.000 1.023 68 L CA -0.812 53.970 54.840 -0.096 0.000 0.811 68 L CB 1.873 43.947 42.059 0.025 0.000 1.249 68 L HN 0.623 nan 8.230 nan 0.000 0.431 69 G N 1.578 110.382 108.800 0.006 0.000 2.452 69 G HA2 0.474 4.435 3.960 0.000 0.000 0.324 69 G HA3 0.474 4.435 3.960 0.000 0.000 0.324 69 G C -1.086 174.043 174.900 0.381 0.000 1.214 69 G CA -0.642 44.461 45.100 0.004 0.000 0.947 69 G HN 0.542 nan 8.290 nan 0.000 0.478 70 R N 0.628 121.305 120.500 0.295 0.000 2.347 70 R HA 0.387 4.727 4.340 0.000 0.000 0.304 70 R C 0.748 177.290 176.300 0.404 0.000 1.072 70 R CA -0.084 56.201 56.100 0.308 0.000 0.980 70 R CB 0.499 30.941 30.300 0.237 0.000 0.986 70 R HN 0.645 nan 8.270 nan 0.000 0.448 71 T N -0.037 114.639 114.554 0.202 0.000 2.910 71 T HA 0.148 4.498 4.350 0.000 0.000 0.279 71 T C 1.079 175.677 174.700 -0.169 0.000 0.989 71 T CA -0.592 61.485 62.100 -0.038 0.000 0.968 71 T CB 1.673 70.421 68.868 -0.200 0.000 1.135 71 T HN 0.445 nan 8.240 nan 0.000 0.562 72 T N 0.239 114.555 114.554 -0.397 0.000 2.985 72 T HA 0.103 4.453 4.350 0.000 0.000 0.266 72 T C 0.874 175.497 174.700 -0.130 0.000 1.076 72 T CA 0.283 62.151 62.100 -0.386 0.000 1.135 72 T CB -0.544 68.119 68.868 -0.343 0.000 0.890 72 T HN 0.733 nan 8.240 nan 0.000 0.480 73 c N 3.345 121.879 118.600 -0.110 0.000 2.652 73 c HA 0.454 5.024 4.570 0.000 0.000 0.412 73 c C 1.438 175.516 174.090 -0.020 0.000 1.294 73 c CA -1.149 55.142 56.329 -0.062 0.000 2.127 73 c CB 0.092 42.557 42.510 -0.075 0.000 2.691 73 c HN 0.563 nan 8.230 nan 0.000 0.615 74 T N 0.203 114.751 114.554 -0.009 0.000 2.847 74 T HA 0.290 4.640 4.350 0.000 0.000 0.279 74 T C 0.657 175.355 174.700 -0.004 0.000 0.984 74 T CA -0.636 61.468 62.100 0.006 0.000 0.988 74 T CB 0.802 69.675 68.868 0.008 0.000 1.040 74 T HN 0.688 nan 8.240 nan 0.000 0.528 75 K N 0.000 120.401 120.400 0.002 0.000 2.366 75 K HA -0.001 4.320 4.320 0.000 0.000 0.198 75 K C 2.357 178.952 176.600 -0.008 0.000 1.044 75 K CA 1.106 57.391 56.287 -0.004 0.000 0.973 75 K CB -0.248 32.253 32.500 0.001 0.000 0.767 75 K HN 0.852 nan 8.250 nan 0.000 0.475 76 T N -0.721 113.829 114.554 -0.006 0.000 3.023 76 T HA -0.128 4.222 4.350 0.000 0.000 0.266 76 T C 1.099 175.792 174.700 -0.012 0.000 1.093 76 T CA 0.212 62.307 62.100 -0.008 0.000 1.129 76 T CB -0.145 68.720 68.868 -0.004 0.000 0.899 76 T HN 0.316 nan 8.240 nan 0.000 0.491 77 Q N 0.870 120.661 119.800 -0.015 0.000 2.239 77 Q HA 0.534 4.874 4.340 0.000 0.000 0.193 77 Q C -1.694 174.291 176.000 -0.025 0.000 1.004 77 Q CA -1.695 54.096 55.803 -0.019 0.000 1.040 77 Q CB -0.288 28.438 28.738 -0.021 0.000 1.149 77 Q HN -0.067 nan 8.270 nan 0.000 0.535 78 P HA -0.157 nan 4.420 nan 0.000 0.203 78 P C -0.511 176.765 177.300 -0.039 0.000 0.968 78 P CA 1.101 64.183 63.100 -0.032 0.000 0.904 78 P CB -0.158 31.524 31.700 -0.030 0.000 0.646 79 N N 0.138 118.810 118.700 -0.046 0.000 2.419 79 N HA 0.104 4.844 4.740 0.000 0.000 0.277 79 N C -0.063 175.405 175.510 -0.069 0.000 1.006 79 N CA -0.168 52.850 53.050 -0.054 0.000 0.923 79 N CB 1.184 39.640 38.487 -0.052 0.000 1.140 79 N HN 0.045 nan 8.380 nan 0.000 0.488 80 L N 1.595 122.776 121.223 -0.070 0.000 2.766 80 L HA 0.138 4.478 4.340 0.000 0.000 0.242 80 L C 1.490 178.299 176.870 -0.102 0.000 1.136 80 L CA -0.006 54.783 54.840 -0.085 0.000 0.933 80 L CB 0.053 42.072 42.059 -0.067 0.000 1.241 80 L HN 0.658 nan 8.230 nan 0.000 0.522 81 D N -0.914 119.432 120.400 -0.091 0.000 2.349 81 D HA -0.095 4.545 4.640 0.000 0.000 0.214 81 D C 1.031 177.262 176.300 -0.114 0.000 1.063 81 D CA 0.380 54.324 54.000 -0.092 0.000 0.847 81 D CB 0.402 41.164 40.800 -0.062 0.000 0.933 81 D HN 0.227 nan 8.370 nan 0.000 0.513 82 N N -0.471 118.153 118.700 -0.127 0.000 2.193 82 N HA 0.063 4.803 4.740 0.000 0.000 0.210 82 N C -0.405 175.000 175.510 -0.175 0.000 1.215 82 N CA -0.216 52.757 53.050 -0.128 0.000 0.901 82 N CB 0.456 38.892 38.487 -0.086 0.000 1.060 82 N HN -0.002 nan 8.380 nan 0.000 0.508 83 c N 3.573 122.053 118.600 -0.201 0.000 2.419 83 c HA 0.095 4.665 4.570 0.000 0.000 0.398 83 c C -1.947 171.939 174.090 -0.340 0.000 1.498 83 c CA -0.830 55.361 56.329 -0.230 0.000 1.494 83 c CB -0.552 41.826 42.510 -0.220 0.000 2.485 83 c HN 0.382 nan 8.230 nan 0.000 0.608 84 P HA 0.028 nan 4.420 nan 0.000 0.264 84 P C -0.163 176.969 177.300 -0.280 0.000 1.183 84 P CA 0.241 63.202 63.100 -0.232 0.000 0.763 84 P CB 0.226 31.847 31.700 -0.132 0.000 0.807 85 F N 1.140 121.051 119.950 -0.065 0.000 2.450 85 F HA 0.105 4.632 4.527 0.000 0.000 0.339 85 F C 1.619 177.385 175.800 -0.057 0.000 1.146 85 F CA 0.326 58.300 58.000 -0.044 0.000 1.267 85 F CB -0.191 38.806 39.000 -0.005 0.000 1.178 85 F HN 0.362 nan 8.300 nan 0.000 0.585 86 H N 1.519 120.713 119.070 0.206 0.000 2.886 86 H HA 0.041 4.597 4.556 0.000 0.000 0.329 86 H C 0.569 175.950 175.328 0.087 0.000 1.044 86 H CA 0.327 56.438 56.048 0.107 0.000 1.456 86 H CB 0.593 30.405 29.762 0.083 0.000 1.464 86 H HN 0.490 nan 8.280 nan 0.000 0.573 87 D N 1.691 122.197 120.400 0.176 0.000 2.417 87 D HA -0.041 4.599 4.640 0.000 0.000 0.207 87 D C 0.030 176.374 176.300 0.073 0.000 1.075 87 D CA 0.037 54.098 54.000 0.102 0.000 0.851 87 D CB 0.288 41.128 40.800 0.067 0.000 0.976 87 D HN 0.461 nan 8.370 nan 0.000 0.505 88 Q N 0.910 120.769 119.800 0.099 0.000 2.259 88 Q HA 0.218 4.558 4.340 0.000 0.000 0.249 88 Q C -1.705 174.277 176.000 -0.029 0.000 0.914 88 Q CA -1.762 54.064 55.803 0.038 0.000 0.904 88 Q CB 1.583 30.361 28.738 0.067 0.000 1.213 88 Q HN -0.150 nan 8.270 nan 0.000 0.428 89 P HA -0.269 nan 4.420 nan 0.000 0.211 89 P C 0.451 177.575 177.300 -0.294 0.000 1.038 89 P CA 1.699 64.634 63.100 -0.275 0.000 0.988 89 P CB 0.056 31.500 31.700 -0.427 0.000 0.758 90 H N -2.043 117.019 119.070 -0.014 0.000 2.524 90 H HA 0.240 4.796 4.556 0.000 0.000 0.280 90 H C 1.725 177.014 175.328 -0.065 0.000 1.018 90 H CA 0.403 56.434 56.048 -0.029 0.000 1.165 90 H CB -0.296 29.453 29.762 -0.022 0.000 1.411 90 H HN 0.198 nan 8.280 nan 0.000 0.569 91 L N 0.523 121.727 121.223 -0.032 0.000 2.470 91 L HA 0.065 4.405 4.340 0.000 0.000 0.219 91 L C 0.941 177.658 176.870 -0.254 0.000 1.071 91 L CA 0.091 54.810 54.840 -0.203 0.000 0.850 91 L CB 0.220 42.097 42.059 -0.305 0.000 1.040 91 L HN 0.086 nan 8.230 nan 0.000 0.475 92 K N 2.179 122.533 120.400 -0.077 0.000 2.382 92 K HA 0.312 4.633 4.320 0.000 0.000 0.275 92 K C -0.141 176.459 176.600 -0.000 0.000 1.009 92 K CA -0.386 55.908 56.287 0.013 0.000 0.970 92 K CB 0.751 33.279 32.500 0.047 0.000 0.934 92 K HN 0.111 nan 8.250 nan 0.000 0.479 93 R N 0.930 121.444 120.500 0.024 0.000 2.604 93 R HA 0.377 4.717 4.340 0.000 0.000 0.270 93 R C -1.601 174.700 176.300 0.001 0.000 1.052 93 R CA -1.050 55.059 56.100 0.014 0.000 0.902 93 R CB 1.644 31.952 30.300 0.014 0.000 1.233 93 R HN 0.639 nan 8.270 nan 0.000 0.455 94 K N 1.490 121.881 120.400 -0.016 0.000 2.318 94 K HA 0.800 5.120 4.320 0.000 0.000 0.249 94 K C -1.429 175.145 176.600 -0.044 0.000 0.942 94 K CA -0.887 55.357 56.287 -0.072 0.000 0.808 94 K CB 2.491 34.946 32.500 -0.075 0.000 1.189 94 K HN 0.747 nan 8.250 nan 0.000 0.428 95 A N 2.316 125.061 122.820 -0.125 0.000 2.486 95 A HA 0.696 5.016 4.320 0.000 0.000 0.300 95 A C -1.733 175.723 177.584 -0.215 0.000 1.048 95 A CA -0.632 51.369 52.037 -0.060 0.000 0.696 95 A CB 0.646 19.636 19.000 -0.016 0.000 1.278 95 A HN 0.573 nan 8.150 nan 0.000 0.405 96 F N 1.218 121.147 119.950 -0.035 0.000 2.402 96 F HA 0.513 5.040 4.527 0.000 0.000 0.355 96 F C 0.197 175.929 175.800 -0.114 0.000 1.123 96 F CA -0.163 57.803 58.000 -0.056 0.000 1.021 96 F CB 1.713 40.685 39.000 -0.047 0.000 1.160 96 F HN 0.600 nan 8.300 nan 0.000 0.451 97 c N 1.398 119.947 118.600 -0.086 0.000 2.529 97 c HA 0.721 5.291 4.570 0.000 0.000 0.329 97 c C -0.294 173.518 174.090 -0.464 0.000 1.194 97 c CA -0.858 55.239 56.329 -0.387 0.000 1.779 97 c CB 1.605 43.651 42.510 -0.773 0.000 2.322 97 c HN 0.762 nan 8.230 nan 0.000 0.500 98 S N 1.368 116.759 115.700 -0.515 0.000 2.596 98 S HA 0.704 5.174 4.470 0.000 0.000 0.318 98 S C -1.117 173.270 174.600 -0.356 0.000 1.097 98 S CA -0.260 57.767 58.200 -0.288 0.000 1.080 98 S CB 0.238 63.389 63.200 -0.081 0.000 0.991 98 S HN 0.486 nan 8.310 nan 0.000 0.471 99 F N 1.996 122.007 119.950 0.103 0.000 2.495 99 F HA 0.518 5.045 4.527 0.000 0.000 0.327 99 F C 0.382 176.228 175.800 0.076 0.000 1.103 99 F CA -0.827 57.219 58.000 0.076 0.000 0.949 99 F CB 1.521 40.550 39.000 0.049 0.000 1.142 99 F HN 0.406 nan 8.300 nan 0.000 0.457 100 Q N 3.709 123.652 119.800 0.238 0.000 2.357 100 Q HA 0.638 4.978 4.340 0.000 0.000 0.266 100 Q C -1.622 174.396 176.000 0.031 0.000 1.021 100 Q CA -0.538 55.297 55.803 0.052 0.000 0.784 100 Q CB 1.050 29.834 28.738 0.076 0.000 1.243 100 Q HN 0.688 nan 8.270 nan 0.000 0.465 101 I N 3.920 124.480 120.570 -0.018 0.000 2.362 101 I HA 0.214 4.384 4.170 0.000 0.000 0.289 101 I C -0.987 175.157 176.117 0.045 0.000 0.994 101 I CA -0.772 60.547 61.300 0.032 0.000 1.158 101 I CB 1.090 39.112 38.000 0.037 0.000 1.315 101 I HN 0.554 nan 8.210 nan 0.000 0.451 102 Y N 7.085 127.350 120.300 -0.058 0.000 2.383 102 Y HA 0.734 5.284 4.550 0.000 0.000 0.344 102 Y C -0.142 175.724 175.900 -0.056 0.000 0.986 102 Y CA -0.849 57.208 58.100 -0.072 0.000 1.175 102 Y CB 0.610 39.032 38.460 -0.063 0.000 1.152 102 Y HN 0.646 nan 8.280 nan 0.000 0.511 103 A N 5.083 127.541 122.820 -0.603 0.000 2.355 103 A HA 0.770 5.090 4.320 0.000 0.000 0.324 103 A C -1.560 175.522 177.584 -0.838 0.000 1.117 103 A CA -0.749 50.970 52.037 -0.531 0.000 0.785 103 A CB 1.312 20.252 19.000 -0.098 0.000 1.254 103 A HN 0.557 nan 8.150 nan 0.000 0.453 104 V N 3.845 123.328 119.914 -0.718 0.000 2.276 104 V HA 0.240 4.360 4.120 0.000 0.000 0.268 104 V C -1.912 173.720 176.094 -0.770 0.000 1.032 104 V CA -0.943 60.796 62.300 -0.934 0.000 0.810 104 V CB 0.977 32.287 31.823 -0.855 0.000 1.060 104 V HN 0.783 nan 8.190 nan 0.000 0.446 105 P HA -0.146 nan 4.420 nan 0.000 0.215 105 P C 1.388 178.623 177.300 -0.110 0.000 1.153 105 P CA 1.493 64.471 63.100 -0.203 0.000 0.853 105 P CB 0.045 31.752 31.700 0.012 0.000 0.788 106 W N -0.466 120.820 121.300 -0.024 0.000 2.825 106 W HA 0.138 4.798 4.660 -0.000 0.000 0.243 106 W C 1.258 177.767 176.519 -0.015 0.000 1.293 106 W CA 0.211 57.547 57.345 -0.015 0.000 1.403 106 W CB -1.380 28.074 29.460 -0.010 0.000 1.134 106 W HN 0.019 nan 8.180 nan 0.000 0.666 107 Q N 0.441 120.068 119.800 -0.288 0.000 2.189 107 Q HA 0.226 4.566 4.340 0.000 0.000 0.223 107 Q C 1.588 177.505 176.000 -0.138 0.000 0.828 107 Q CA 0.313 56.019 55.803 -0.162 0.000 0.967 107 Q CB 0.893 29.495 28.738 -0.226 0.000 1.139 107 Q HN 0.351 nan 8.270 nan 0.000 0.497 108 G N 2.208 110.919 108.800 -0.149 0.000 2.258 108 G HA2 -0.314 3.647 3.960 0.000 0.000 0.274 108 G HA3 -0.314 3.647 3.960 0.000 0.000 0.274 108 G C 0.240 175.062 174.900 -0.129 0.000 1.021 108 G CA 0.884 45.916 45.100 -0.114 0.000 0.798 108 G HN 0.395 nan 8.290 nan 0.000 0.507 109 T N -2.759 111.686 114.554 -0.182 0.000 2.940 109 T HA 0.828 5.178 4.350 0.000 0.000 0.288 109 T C -0.192 174.404 174.700 -0.174 0.000 1.033 109 T CA -0.863 61.146 62.100 -0.152 0.000 1.033 109 T CB 2.545 71.330 68.868 -0.138 0.000 1.079 109 T HN 0.383 nan 8.240 nan 0.000 0.496 110 M N 2.056 121.586 119.600 -0.116 0.000 2.371 110 M HA 0.452 4.932 4.480 0.000 0.000 0.287 110 M C -0.997 175.281 176.300 -0.037 0.000 1.149 110 M CA -0.619 54.623 55.300 -0.097 0.000 0.929 110 M CB 2.956 35.497 32.600 -0.098 0.000 1.683 110 M HN 1.057 nan 8.290 nan 0.000 0.470 111 T N 0.182 114.746 114.554 0.017 0.000 2.900 111 T HA 0.686 5.036 4.350 0.000 0.000 0.295 111 T C -1.178 173.554 174.700 0.053 0.000 1.044 111 T CA -0.881 61.246 62.100 0.046 0.000 0.995 111 T CB 1.857 70.779 68.868 0.091 0.000 1.072 111 T HN 0.505 nan 8.240 nan 0.000 0.473 112 L N 2.852 124.095 121.223 0.033 0.000 2.261 112 L HA 0.501 4.841 4.340 0.000 0.000 0.289 112 L C 1.119 178.028 176.870 0.067 0.000 1.059 112 L CA 0.500 55.367 54.840 0.045 0.000 0.816 112 L CB 0.647 42.725 42.059 0.031 0.000 1.191 112 L HN 0.911 nan 8.230 nan 0.000 0.431 113 S N 3.427 119.173 115.700 0.077 0.000 2.421 113 S HA 0.209 4.679 4.470 0.000 0.000 0.224 113 S C 0.160 174.808 174.600 0.080 0.000 1.035 113 S CA 0.643 58.883 58.200 0.067 0.000 0.953 113 S CB 0.124 63.358 63.200 0.055 0.000 0.810 113 S HN 0.596 nan 8.310 nan 0.000 0.497 114 K N 0.528 120.994 120.400 0.110 0.000 2.532 114 K HA 0.548 4.868 4.320 0.000 0.000 0.265 114 K C -1.511 175.189 176.600 0.165 0.000 0.948 114 K CA -0.518 55.840 56.287 0.118 0.000 0.842 114 K CB 2.308 34.877 32.500 0.114 0.000 1.392 114 K HN 0.148 nan 8.250 nan 0.000 0.436 115 S N -0.071 115.707 115.700 0.130 0.000 2.590 115 S HA 0.398 4.868 4.470 0.000 0.000 0.286 115 S C -1.204 173.411 174.600 0.024 0.000 1.147 115 S CA -0.691 57.578 58.200 0.114 0.000 0.963 115 S CB 1.106 64.502 63.200 0.327 0.000 1.124 115 S HN 0.599 nan 8.310 nan 0.000 0.458 116 T N 0.533 115.046 114.554 -0.068 0.000 2.886 116 T HA 0.802 5.152 4.350 0.000 0.000 0.292 116 T C -0.358 174.277 174.700 -0.108 0.000 1.012 116 T CA -0.708 61.362 62.100 -0.051 0.000 0.982 116 T CB 0.894 69.749 68.868 -0.022 0.000 1.018 116 T HN 0.855 nan 8.240 nan 0.000 0.451 117 c N 2.111 120.677 118.600 -0.056 0.000 2.634 117 c HA 0.750 5.320 4.570 0.000 0.000 0.313 117 c C -0.373 173.720 174.090 0.005 0.000 1.198 117 c CA -0.758 55.544 56.329 -0.044 0.000 1.605 117 c CB 1.748 44.240 42.510 -0.030 0.000 2.196 117 c HN 0.966 nan 8.230 nan 0.000 0.486 118 Q N 0.785 120.608 119.800 0.038 0.000 2.394 118 Q HA 0.350 4.690 4.340 0.000 0.000 0.273 118 Q C -1.437 174.614 176.000 0.085 0.000 1.089 118 Q CA -0.645 55.188 55.803 0.050 0.000 0.812 118 Q CB 2.288 31.050 28.738 0.039 0.000 1.353 118 Q HN 0.650 nan 8.270 nan 0.000 0.438 119 D N 1.292 121.731 120.400 0.065 0.000 2.423 119 D HA 0.329 4.969 4.640 0.000 0.000 0.238 119 D C 0.322 176.692 176.300 0.117 0.000 1.142 119 D CA 1.133 55.176 54.000 0.072 0.000 0.884 119 D CB 0.542 41.370 40.800 0.046 0.000 1.199 119 D HN 0.747 nan 8.370 nan 0.000 0.438 120 A N 0.000 122.903 122.820 0.139 0.000 2.254 120 A HA 0.000 4.320 4.320 0.000 0.000 0.244 120 A CA 0.000 52.156 52.037 0.199 0.000 0.836 120 A CB 0.000 19.064 19.000 0.106 0.000 0.831 120 A HN 0.000 nan 8.150 nan 0.000 0.486