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 2qja_1_A DATA FIRST_RESID 11 DATA SEQUENCE KSScKRHPLY VDFSDVGWND WIVAPPGYHA FYcHGEcPFP LADHLNSTNH DATA SEQUENCE AIVQTLVNSV NSKIPKACcV PTELSAISML YLDENEKVVL KNYQDMVVEG DATA SEQUENCE cGcR 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 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.629 176.600 0.048 0.000 0.988 11 K CA 0.000 56.313 56.287 0.043 0.000 0.838 11 K CB 0.000 32.524 32.500 0.040 0.000 1.064 12 S N 2.216 117.955 115.700 0.064 0.000 2.593 12 S HA 0.078 4.548 4.470 -0.000 0.000 0.300 12 S C 0.115 174.759 174.600 0.072 0.000 1.267 12 S CA 0.381 58.627 58.200 0.076 0.000 1.065 12 S CB 0.278 63.542 63.200 0.106 0.000 0.807 12 S HN 0.391 nan 8.310 nan 0.000 0.499 13 S N 4.365 120.104 115.700 0.065 0.000 2.707 13 S HA 0.316 4.786 4.470 -0.000 0.000 0.276 13 S C 0.523 175.158 174.600 0.058 0.000 1.179 13 S CA -0.720 57.510 58.200 0.049 0.000 0.992 13 S CB 0.587 63.819 63.200 0.053 0.000 1.030 13 S HN 1.046 nan 8.310 nan 0.000 0.554 14 c N 3.030 121.650 118.600 0.033 0.000 2.421 14 c HA 0.290 4.860 4.570 -0.000 0.000 0.401 14 c C 0.397 174.516 174.090 0.047 0.000 1.493 14 c CA 0.094 56.444 56.329 0.036 0.000 1.416 14 c CB -2.472 40.048 42.510 0.016 0.000 2.451 14 c HN 0.971 nan 8.230 nan 0.000 0.624 15 K N 5.008 125.424 120.400 0.028 0.000 2.469 15 K HA 0.574 4.894 4.320 -0.000 0.000 0.268 15 K C -0.818 175.667 176.600 -0.191 0.000 1.027 15 K CA -1.017 55.212 56.287 -0.097 0.000 0.893 15 K CB 0.914 33.305 32.500 -0.181 0.000 1.460 15 K HN 0.625 nan 8.250 nan 0.000 0.449 16 R N 0.810 121.162 120.500 -0.245 0.000 2.459 16 R HA 0.278 4.618 4.340 -0.000 0.000 0.281 16 R C -1.089 174.966 176.300 -0.409 0.000 1.050 16 R CA -0.186 55.785 56.100 -0.214 0.000 1.055 16 R CB 0.584 30.785 30.300 -0.165 0.000 1.045 16 R HN 0.775 nan 8.270 nan 0.000 0.495 17 H N 2.173 121.139 119.070 -0.173 0.000 2.865 17 H HA 0.382 4.938 4.556 -0.000 0.000 0.372 17 H C -2.307 173.071 175.328 0.084 0.000 1.173 17 H CA -1.866 54.069 56.048 -0.188 0.000 1.147 17 H CB 2.073 31.433 29.762 -0.671 0.000 1.805 17 H HN 0.526 nan 8.280 nan 0.000 0.553 18 P HA 0.136 nan 4.420 nan 0.000 0.276 18 P C -1.177 176.210 177.300 0.145 0.000 1.230 18 P CA -0.324 62.861 63.100 0.142 0.000 0.776 18 P CB 1.187 32.954 31.700 0.110 0.000 0.888 19 L N 4.703 125.885 121.223 -0.068 0.000 2.528 19 L HA 0.449 4.789 4.340 -0.000 0.000 0.267 19 L C -1.894 174.792 176.870 -0.308 0.000 0.961 19 L CA -1.081 53.725 54.840 -0.057 0.000 0.866 19 L CB 1.363 43.469 42.059 0.079 0.000 1.248 19 L HN 0.284 nan 8.230 nan 0.000 0.404 20 Y N 4.701 124.737 120.300 -0.439 0.000 2.342 20 Y HA 0.765 5.315 4.550 0.000 0.000 0.334 20 Y C -0.976 174.610 175.900 -0.523 0.000 1.067 20 Y CA -0.550 57.147 58.100 -0.671 0.000 1.128 20 Y CB 1.739 39.736 38.460 -0.772 0.000 1.200 20 Y HN 0.404 nan 8.280 nan 0.000 0.464 21 V N 6.683 125.878 119.914 -1.200 0.000 2.350 21 V HA 0.187 4.307 4.120 -0.000 0.000 0.285 21 V C -0.776 174.758 176.094 -0.935 0.000 1.014 21 V CA -0.859 60.970 62.300 -0.786 0.000 0.831 21 V CB 1.310 32.756 31.823 -0.628 0.000 1.000 21 V HN 0.782 nan 8.190 nan 0.000 0.433 22 D N 4.318 124.435 120.400 -0.472 0.000 2.349 22 D HA 0.230 4.870 4.640 -0.000 0.000 0.232 22 D C 0.603 176.764 176.300 -0.232 0.000 1.071 22 D CA -0.414 53.402 54.000 -0.307 0.000 0.832 22 D CB 1.321 42.125 40.800 0.007 0.000 1.086 22 D HN 0.270 nan 8.370 nan 0.000 0.504 23 F N 2.057 121.940 119.950 -0.112 0.000 2.161 23 F HA -0.203 4.324 4.527 -0.001 0.000 0.300 23 F C 2.766 178.482 175.800 -0.141 0.000 1.089 23 F CA 1.174 59.104 58.000 -0.117 0.000 1.282 23 F CB -1.010 37.969 39.000 -0.033 0.000 1.010 23 F HN 0.437 nan 8.300 nan 0.000 0.485 24 S N -0.938 114.809 115.700 0.078 0.000 2.436 24 S HA -0.103 4.367 4.470 -0.000 0.000 0.228 24 S C 1.584 176.165 174.600 -0.031 0.000 1.014 24 S CA 0.928 59.147 58.200 0.031 0.000 0.950 24 S CB -0.440 62.780 63.200 0.034 0.000 0.784 24 S HN 0.284 nan 8.310 nan 0.000 0.504 25 D N 2.089 122.449 120.400 -0.068 0.000 2.178 25 D HA -0.056 4.584 4.640 -0.000 0.000 0.202 25 D C 2.023 178.228 176.300 -0.158 0.000 0.974 25 D CA 1.505 55.447 54.000 -0.098 0.000 0.841 25 D CB -0.238 40.500 40.800 -0.103 0.000 0.953 25 D HN 0.590 nan 8.370 nan 0.000 0.478 26 V N -3.146 116.607 119.914 -0.269 0.000 3.649 26 V HA 0.472 4.592 4.120 -0.000 0.000 0.275 26 V C 1.402 177.244 176.094 -0.419 0.000 1.281 26 V CA 0.746 62.773 62.300 -0.455 0.000 1.143 26 V CB 0.072 31.382 31.823 -0.855 0.000 0.892 26 V HN 0.220 nan 8.190 nan 0.000 0.441 27 G N -0.963 107.729 108.800 -0.180 0.000 2.157 27 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.239 27 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.239 27 G C 0.017 175.090 174.900 0.287 0.000 0.982 27 G CA 0.217 45.343 45.100 0.043 0.000 0.650 27 G HN 0.528 nan 8.290 nan 0.000 0.527 28 W N 1.598 122.969 121.300 0.118 0.000 3.316 28 W HA 0.275 4.935 4.660 0.000 0.000 0.327 28 W C 1.494 177.794 176.519 -0.364 0.000 1.232 28 W CA 0.115 57.441 57.345 -0.032 0.000 1.805 28 W CB -0.636 28.709 29.460 -0.192 0.000 1.090 28 W HN 0.537 nan 8.180 nan 0.000 0.654 29 N N 0.955 119.701 118.700 0.076 0.000 2.461 29 N HA -0.123 4.617 4.740 -0.000 0.000 0.188 29 N C 0.556 176.077 175.510 0.018 0.000 1.134 29 N CA 1.071 54.132 53.050 0.019 0.000 0.878 29 N CB -0.620 37.911 38.487 0.073 0.000 0.972 29 N HN 0.167 nan 8.380 nan 0.000 0.456 30 D N -0.889 119.563 120.400 0.086 0.000 2.369 30 D HA -0.042 4.598 4.640 -0.000 0.000 0.211 30 D C 1.096 177.513 176.300 0.196 0.000 1.077 30 D CA -0.343 53.733 54.000 0.128 0.000 0.842 30 D CB -0.726 40.169 40.800 0.157 0.000 0.947 30 D HN 0.591 nan 8.370 nan 0.000 0.509 31 W N 0.241 121.568 121.300 0.044 0.000 2.741 31 W HA 0.420 5.079 4.660 -0.001 0.000 0.317 31 W C -0.566 175.961 176.519 0.014 0.000 1.029 31 W CA -0.499 56.845 57.345 -0.002 0.000 1.511 31 W CB 0.164 29.593 29.460 -0.052 0.000 1.025 31 W HN -0.256 nan 8.180 nan 0.000 0.554 32 I N 2.948 123.153 120.570 -0.609 0.000 2.371 32 I HA 0.034 4.204 4.170 -0.000 0.000 0.282 32 I C 1.511 177.518 176.117 -0.184 0.000 1.031 32 I CA -0.354 60.624 61.300 -0.537 0.000 1.180 32 I CB 1.982 39.397 38.000 -0.974 0.000 1.336 32 I HN -0.240 nan 8.210 nan 0.000 0.467 33 V N 6.484 126.369 119.914 -0.048 0.000 2.548 33 V HA 0.165 4.284 4.120 -0.000 0.000 0.249 33 V C 0.801 176.911 176.094 0.027 0.000 1.055 33 V CA 1.635 63.940 62.300 0.008 0.000 1.065 33 V CB 0.172 32.019 31.823 0.040 0.000 0.681 33 V HN 0.749 nan 8.190 nan 0.000 0.462 34 A N 0.487 123.322 122.820 0.025 0.000 2.566 34 A HA 0.797 5.117 4.320 -0.000 0.000 0.297 34 A C -3.139 174.487 177.584 0.070 0.000 1.059 34 A CA -1.071 51.004 52.037 0.062 0.000 0.691 34 A CB 1.454 20.484 19.000 0.050 0.000 1.282 34 A HN 0.207 nan 8.150 nan 0.000 0.401 35 P HA 0.438 nan 4.420 nan 0.000 0.279 35 P C -2.348 175.103 177.300 0.250 0.000 1.276 35 P CA -1.391 61.804 63.100 0.158 0.000 0.801 35 P CB 0.706 32.488 31.700 0.137 0.000 1.127 36 P HA 0.144 nan 4.420 nan 0.000 0.231 36 P C 0.565 177.787 177.300 -0.130 0.000 1.168 36 P CA 0.926 64.097 63.100 0.117 0.000 0.779 36 P CB 0.000 31.744 31.700 0.073 0.000 0.844 37 G N -1.483 107.096 108.800 -0.368 0.000 2.340 37 G HA2 0.508 4.468 3.960 -0.000 0.000 0.299 37 G HA3 0.508 4.468 3.960 -0.000 0.000 0.299 37 G C -2.250 172.266 174.900 -0.640 0.000 1.291 37 G CA -0.593 43.848 45.100 -1.098 0.000 0.841 37 G HN 0.066 nan 8.290 nan 0.000 0.500 38 Y N -1.922 117.651 120.300 -1.212 0.000 2.702 38 Y HA 0.714 5.264 4.550 0.000 0.000 0.336 38 Y C -1.401 174.060 175.900 -0.731 0.000 1.203 38 Y CA -1.495 56.238 58.100 -0.611 0.000 1.072 38 Y CB 0.564 38.877 38.460 -0.246 0.000 1.327 38 Y HN 0.643 nan 8.280 nan 0.000 0.456 39 H N 1.960 120.817 119.070 -0.356 0.000 3.004 39 H HA 0.612 5.168 4.556 -0.000 0.000 0.267 39 H C 0.524 175.597 175.328 -0.426 0.000 1.165 39 H CA 0.642 56.414 56.048 -0.460 0.000 1.450 39 H CB 1.539 31.139 29.762 -0.271 0.000 1.488 39 H HN 0.859 nan 8.280 nan 0.000 0.478 40 A N 4.061 126.508 122.820 -0.622 0.000 1.984 40 A HA 0.175 4.495 4.320 -0.000 0.000 0.214 40 A C 0.181 177.923 177.584 0.262 0.000 1.173 40 A CA -0.008 51.914 52.037 -0.191 0.000 0.673 40 A CB -0.214 18.562 19.000 -0.374 0.000 0.830 40 A HN 0.686 nan 8.150 nan 0.000 0.453 41 F N -3.305 116.694 119.950 0.081 0.000 2.151 41 F HA -0.135 4.392 4.527 0.000 0.000 0.311 41 F C 0.074 176.060 175.800 0.309 0.000 0.131 41 F CA 1.361 59.470 58.000 0.182 0.000 0.892 41 F CB -1.185 37.885 39.000 0.117 0.000 4.037 41 F HN 0.708 nan 8.300 nan 0.000 0.198 42 Y N -2.876 117.625 120.300 0.334 0.000 2.725 42 Y HA 0.736 5.286 4.550 -0.000 0.000 0.333 42 Y C -1.242 174.825 175.900 0.279 0.000 1.242 42 Y CA -1.918 56.327 58.100 0.243 0.000 1.059 42 Y CB 1.176 39.733 38.460 0.162 0.000 1.306 42 Y HN 0.747 nan 8.280 nan 0.000 0.454 43 c N 1.843 120.624 118.600 0.301 0.000 2.382 43 c HA 0.806 5.376 4.570 -0.000 0.000 0.327 43 c C -0.653 173.644 174.090 0.345 0.000 1.250 43 c CA -0.090 56.364 56.329 0.210 0.000 1.707 43 c CB 0.046 42.657 42.510 0.169 0.000 2.272 43 c HN 0.997 nan 8.230 nan 0.000 0.506 44 H N -0.171 119.014 119.070 0.192 0.000 3.037 44 H HA 0.686 5.242 4.556 -0.000 0.000 0.336 44 H C -0.353 175.091 175.328 0.193 0.000 1.323 44 H CA 1.017 57.171 56.048 0.177 0.000 1.159 44 H CB 1.567 31.413 29.762 0.140 0.000 1.882 44 H HN 1.233 nan 8.280 nan 0.000 0.535 45 G N 1.731 110.217 108.800 -0.523 0.000 2.355 45 G HA2 0.092 4.052 3.960 -0.000 0.000 0.619 45 G HA3 0.092 4.052 3.960 -0.000 0.000 0.619 45 G C -1.366 173.438 174.900 -0.161 0.000 1.337 45 G CA -0.830 44.138 45.100 -0.220 0.000 0.993 45 G HN 0.608 nan 8.290 nan 0.000 0.599 46 E N -1.280 118.880 120.200 -0.067 0.000 2.404 46 E HA 0.372 4.722 4.350 -0.000 0.000 0.261 46 E C -0.114 176.475 176.600 -0.018 0.000 1.074 46 E CA 0.106 56.484 56.400 -0.036 0.000 0.917 46 E CB 1.285 30.983 29.700 -0.002 0.000 0.965 46 E HN 0.554 nan 8.360 nan 0.000 0.433 47 c N 5.319 123.914 118.600 -0.008 0.000 2.787 47 c HA 0.309 4.879 4.570 -0.000 0.000 0.265 47 c C -1.766 172.337 174.090 0.022 0.000 1.190 47 c CA -1.289 55.041 56.329 0.002 0.000 1.616 47 c CB -0.287 42.229 42.510 0.009 0.000 1.732 47 c HN 0.511 nan 8.230 nan 0.000 0.433 48 P HA 0.319 nan 4.420 nan 0.000 0.289 48 P C -0.835 176.520 177.300 0.091 0.000 1.299 48 P CA -0.335 62.796 63.100 0.051 0.000 0.766 48 P CB 0.916 32.632 31.700 0.026 0.000 1.226 49 F N 1.484 121.424 119.950 -0.017 0.000 2.436 49 F HA 0.516 5.043 4.527 -0.000 0.000 0.340 49 F C -2.128 173.661 175.800 -0.018 0.000 1.113 49 F CA -2.383 55.605 58.000 -0.020 0.000 1.022 49 F CB 0.622 39.611 39.000 -0.018 0.000 1.128 49 F HN 0.170 nan 8.300 nan 0.000 0.466 50 P HA 0.351 nan 4.420 nan 0.000 0.281 50 P C -1.302 175.784 177.300 -0.357 0.000 1.264 50 P CA -0.604 61.856 63.100 -1.065 0.000 0.824 50 P CB 1.585 32.631 31.700 -1.091 0.000 1.092 51 L N 1.046 122.153 121.223 -0.192 0.000 2.407 51 L HA 0.351 4.691 4.340 -0.000 0.000 0.282 51 L C 1.101 177.854 176.870 -0.196 0.000 1.110 51 L CA -0.576 54.177 54.840 -0.145 0.000 0.863 51 L CB 0.030 42.047 42.059 -0.071 0.000 1.207 51 L HN 0.476 nan 8.230 nan 0.000 0.454 52 A N 2.131 124.796 122.820 -0.257 0.000 2.386 52 A HA -0.003 4.317 4.320 -0.000 0.000 0.246 52 A C 1.233 178.633 177.584 -0.306 0.000 1.089 52 A CA -0.219 51.651 52.037 -0.278 0.000 0.790 52 A CB 0.267 19.092 19.000 -0.293 0.000 1.042 52 A HN 0.801 nan 8.150 nan 0.000 0.497 53 D N 0.059 120.348 120.400 -0.185 0.000 2.133 53 D HA -0.225 4.415 4.640 -0.000 0.000 0.192 53 D C 1.602 177.834 176.300 -0.113 0.000 1.001 53 D CA 2.146 56.083 54.000 -0.105 0.000 0.844 53 D CB -0.273 40.515 40.800 -0.021 0.000 0.944 53 D HN 0.789 nan 8.370 nan 0.000 0.447 54 H N -0.339 118.713 119.070 -0.031 0.000 2.563 54 H HA 0.020 4.575 4.556 -0.000 0.000 0.272 54 H C 1.704 177.015 175.328 -0.028 0.000 1.005 54 H CA 0.217 56.246 56.048 -0.030 0.000 1.171 54 H CB -0.455 29.286 29.762 -0.035 0.000 1.351 54 H HN 0.250 nan 8.280 nan 0.000 0.602 55 L N 0.665 121.737 121.223 -0.251 0.000 2.592 55 L HA 0.054 4.394 4.340 -0.000 0.000 0.227 55 L C -0.103 176.736 176.870 -0.052 0.000 1.127 55 L CA -0.082 54.688 54.840 -0.118 0.000 0.884 55 L CB -0.595 41.366 42.059 -0.163 0.000 1.065 55 L HN 0.154 nan 8.230 nan 0.000 0.457 56 N N -0.201 118.473 118.700 -0.043 0.000 2.702 56 N HA -0.200 4.540 4.740 -0.000 0.000 0.255 56 N C -0.058 175.447 175.510 -0.010 0.000 0.983 56 N CA 0.360 53.400 53.050 -0.017 0.000 0.768 56 N CB -1.364 37.122 38.487 -0.001 0.000 0.918 56 N HN 0.252 nan 8.380 nan 0.000 0.540 57 S N -0.215 115.474 115.700 -0.018 0.000 2.569 57 S HA 0.220 4.690 4.470 -0.000 0.000 0.274 57 S C 1.259 175.869 174.600 0.017 0.000 1.353 57 S CA -0.031 58.171 58.200 0.003 0.000 1.023 57 S CB 0.645 63.843 63.200 -0.002 0.000 0.876 57 S HN 0.454 nan 8.310 nan 0.000 0.540 58 T N 0.192 114.768 114.554 0.038 0.000 2.881 58 T HA 0.301 4.651 4.350 -0.000 0.000 0.278 58 T C 1.162 175.895 174.700 0.056 0.000 0.982 58 T CA -0.957 61.172 62.100 0.048 0.000 0.989 58 T CB 0.392 69.302 68.868 0.070 0.000 1.058 58 T HN 0.427 nan 8.240 nan 0.000 0.529 59 N N 0.597 119.330 118.700 0.054 0.000 2.060 59 N HA -0.237 4.503 4.740 -0.000 0.000 0.195 59 N C 1.684 177.228 175.510 0.056 0.000 1.028 59 N CA 1.732 54.810 53.050 0.047 0.000 0.861 59 N CB -0.852 37.662 38.487 0.044 0.000 1.029 59 N HN 0.758 nan 8.380 nan 0.000 0.428 60 H N 0.893 119.970 119.070 0.013 0.000 2.352 60 H HA -0.023 4.533 4.556 0.000 0.000 0.299 60 H C 1.769 177.107 175.328 0.016 0.000 1.097 60 H CA 1.794 57.850 56.048 0.013 0.000 1.311 60 H CB -0.021 29.748 29.762 0.012 0.000 1.377 60 H HN 0.218 nan 8.280 nan 0.000 0.504 61 A N 1.263 124.181 122.820 0.163 0.000 1.933 61 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 61 A C 2.825 180.425 177.584 0.027 0.000 1.175 61 A CA 1.304 53.406 52.037 0.107 0.000 0.628 61 A CB -0.682 18.374 19.000 0.094 0.000 0.814 61 A HN 0.450 nan 8.150 nan 0.000 0.444 62 I N -0.580 120.003 120.570 0.021 0.000 2.142 62 I HA -0.216 3.954 4.170 -0.000 0.000 0.240 62 I C 2.378 178.486 176.117 -0.015 0.000 1.078 62 I CA 1.261 62.576 61.300 0.026 0.000 1.343 62 I CB -0.570 37.450 38.000 0.033 0.000 1.046 62 I HN 0.147 nan 8.210 nan 0.000 0.405 63 V N 0.745 120.610 119.914 -0.081 0.000 2.324 63 V HA -0.355 3.765 4.120 -0.000 0.000 0.250 63 V C 2.518 178.520 176.094 -0.152 0.000 1.060 63 V CA 2.314 64.537 62.300 -0.128 0.000 1.042 63 V CB -0.742 30.970 31.823 -0.184 0.000 0.650 63 V HN 0.549 nan 8.190 nan 0.000 0.450 64 Q N -0.801 118.875 119.800 -0.205 0.000 2.172 64 Q HA -0.173 4.167 4.340 -0.000 0.000 0.200 64 Q C 2.177 178.143 176.000 -0.057 0.000 0.964 64 Q CA 1.826 57.542 55.803 -0.146 0.000 0.855 64 Q CB -0.077 28.586 28.738 -0.125 0.000 0.918 64 Q HN 0.653 nan 8.270 nan 0.000 0.444 65 T N 1.205 115.746 114.554 -0.021 0.000 2.746 65 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 65 T C 1.732 176.409 174.700 -0.038 0.000 1.039 65 T CA 1.131 63.241 62.100 0.017 0.000 1.142 65 T CB -0.130 68.797 68.868 0.097 0.000 0.866 65 T HN 0.225 nan 8.240 nan 0.000 0.444 66 L N 0.648 121.821 121.223 -0.083 0.000 2.046 66 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 66 L C 2.605 179.385 176.870 -0.149 0.000 1.077 66 L CA 0.890 55.612 54.840 -0.196 0.000 0.747 66 L CB -0.555 41.395 42.059 -0.181 0.000 0.896 66 L HN 0.128 nan 8.230 nan 0.000 0.432 67 V N 0.335 120.186 119.914 -0.105 0.000 2.490 67 V HA -0.282 3.838 4.120 -0.000 0.000 0.250 67 V C 2.286 178.340 176.094 -0.066 0.000 1.061 67 V CA 1.958 64.209 62.300 -0.083 0.000 1.064 67 V CB -0.870 30.910 31.823 -0.072 0.000 0.670 67 V HN 0.640 nan 8.190 nan 0.000 0.461 68 N N 1.001 119.667 118.700 -0.057 0.000 2.396 68 N HA -0.144 4.596 4.740 -0.000 0.000 0.180 68 N C 1.797 177.280 175.510 -0.045 0.000 1.028 68 N CA 1.628 54.657 53.050 -0.036 0.000 0.893 68 N CB 0.060 38.538 38.487 -0.015 0.000 0.967 68 N HN 0.604 nan 8.380 nan 0.000 0.440 69 S N -0.516 115.137 115.700 -0.078 0.000 2.461 69 S HA 0.025 4.495 4.470 -0.000 0.000 0.228 69 S C 1.999 176.550 174.600 -0.081 0.000 1.005 69 S CA 0.520 58.666 58.200 -0.089 0.000 0.942 69 S CB 0.051 63.158 63.200 -0.156 0.000 0.776 69 S HN 0.131 nan 8.310 nan 0.000 0.514 70 V N 1.362 121.228 119.914 -0.081 0.000 2.672 70 V HA 0.225 4.345 4.120 -0.000 0.000 0.242 70 V C 0.676 176.744 176.094 -0.042 0.000 1.059 70 V CA 0.790 63.052 62.300 -0.063 0.000 1.081 70 V CB -0.620 31.162 31.823 -0.069 0.000 0.752 70 V HN 0.511 nan 8.190 nan 0.000 0.472 71 N N 0.529 119.206 118.700 -0.039 0.000 2.626 71 N HA 0.100 4.840 4.740 -0.000 0.000 0.249 71 N C 0.864 176.363 175.510 -0.018 0.000 1.021 71 N CA 0.441 53.476 53.050 -0.025 0.000 0.886 71 N CB 1.533 40.007 38.487 -0.022 0.000 1.149 71 N HN 0.209 nan 8.380 nan 0.000 0.517 72 S N 2.144 117.836 115.700 -0.013 0.000 2.603 72 S HA -0.022 4.448 4.470 -0.000 0.000 0.229 72 S C 1.324 175.924 174.600 -0.001 0.000 0.972 72 S CA 0.462 58.658 58.200 -0.007 0.000 0.935 72 S CB -0.006 63.191 63.200 -0.004 0.000 0.769 72 S HN 0.327 nan 8.310 nan 0.000 0.536 73 K N 0.846 121.244 120.400 -0.002 0.000 2.504 73 K HA 0.348 4.668 4.320 -0.000 0.000 0.195 73 K C -0.036 176.568 176.600 0.007 0.000 1.036 73 K CA 0.294 56.583 56.287 0.003 0.000 0.984 73 K CB -0.173 32.329 32.500 0.002 0.000 0.788 73 K HN 0.529 nan 8.250 nan 0.000 0.488 74 I N 2.114 122.687 120.570 0.005 0.000 2.406 74 I HA 0.236 4.406 4.170 -0.000 0.000 0.290 74 I C -2.259 173.867 176.117 0.014 0.000 0.999 74 I CA -2.799 58.507 61.300 0.011 0.000 1.124 74 I CB 1.973 39.977 38.000 0.005 0.000 1.289 74 I HN -0.095 nan 8.210 nan 0.000 0.441 75 P HA 0.116 nan 4.420 nan 0.000 0.271 75 P C -0.907 176.410 177.300 0.027 0.000 1.233 75 P CA -0.398 62.717 63.100 0.026 0.000 0.789 75 P CB 0.592 32.312 31.700 0.033 0.000 0.951 76 K N 0.453 120.868 120.400 0.026 0.000 2.276 76 K HA 0.376 4.696 4.320 -0.000 0.000 0.259 76 K C 0.647 177.270 176.600 0.039 0.000 1.001 76 K CA -0.439 55.865 56.287 0.029 0.000 0.927 76 K CB 0.049 32.564 32.500 0.025 0.000 0.969 76 K HN 0.509 nan 8.250 nan 0.000 0.490 77 A N 1.093 123.940 122.820 0.045 0.000 2.547 77 A HA -0.001 4.319 4.320 -0.000 0.000 0.233 77 A C -0.032 177.576 177.584 0.040 0.000 1.067 77 A CA -0.246 51.824 52.037 0.055 0.000 0.763 77 A CB 0.140 19.172 19.000 0.055 0.000 1.007 77 A HN 0.786 nan 8.150 nan 0.000 0.506 78 C N 1.186 120.512 119.300 0.043 0.000 2.454 78 C HA 0.586 5.046 4.460 -0.000 0.000 0.336 78 C C 0.442 175.453 174.990 0.035 0.000 1.189 78 C CA -0.618 58.420 59.018 0.035 0.000 1.877 78 C CB 0.637 28.404 27.740 0.044 0.000 2.348 78 C HN 0.987 nan 8.230 nan 0.000 0.508 79 c N 6.564 125.181 118.600 0.028 0.000 2.256 79 c HA 0.701 5.271 4.570 -0.000 0.000 0.333 79 c C 0.063 174.199 174.090 0.077 0.000 1.183 79 c CA -0.043 56.310 56.329 0.039 0.000 1.692 79 c CB -2.050 40.469 42.510 0.015 0.000 2.274 79 c HN 0.815 nan 8.230 nan 0.000 0.509 80 V N 4.042 124.000 119.914 0.074 0.000 3.160 80 V HA 0.774 4.894 4.120 -0.000 0.000 0.310 80 V C -2.903 173.240 176.094 0.082 0.000 1.181 80 V CA -2.597 59.757 62.300 0.091 0.000 1.047 80 V CB 1.518 33.388 31.823 0.078 0.000 1.068 80 V HN 0.539 nan 8.190 nan 0.000 0.441 81 P HA 0.295 nan 4.420 nan 0.000 0.268 81 P C 0.463 177.797 177.300 0.057 0.000 1.204 81 P CA 0.490 63.637 63.100 0.079 0.000 0.768 81 P CB 0.786 32.547 31.700 0.101 0.000 0.842 82 T N -1.343 113.235 114.554 0.040 0.000 2.964 82 T HA 0.171 4.521 4.350 -0.000 0.000 0.250 82 T C 0.206 174.921 174.700 0.024 0.000 0.982 82 T CA -0.162 61.956 62.100 0.030 0.000 0.959 82 T CB -0.082 68.798 68.868 0.021 0.000 1.141 82 T HN 0.501 nan 8.240 nan 0.000 0.494 83 E N 0.970 121.182 120.200 0.020 0.000 2.317 83 E HA 0.734 5.084 4.350 -0.000 0.000 0.270 83 E C -1.566 175.054 176.600 0.033 0.000 0.885 83 E CA -1.219 55.194 56.400 0.022 0.000 0.760 83 E CB 2.131 31.837 29.700 0.011 0.000 1.227 83 E HN 0.202 nan 8.360 nan 0.000 0.434 84 L N 1.468 122.718 121.223 0.046 0.000 2.388 84 L HA 0.611 4.951 4.340 -0.000 0.000 0.264 84 L C -0.432 176.478 176.870 0.067 0.000 0.998 84 L CA -0.822 54.061 54.840 0.071 0.000 0.817 84 L CB 2.312 44.423 42.059 0.087 0.000 1.338 84 L HN 0.863 nan 8.230 nan 0.000 0.414 85 S N 0.762 116.514 115.700 0.086 0.000 2.726 85 S HA 0.929 5.399 4.470 -0.000 0.000 0.308 85 S C -0.446 174.209 174.600 0.091 0.000 1.115 85 S CA -0.663 57.583 58.200 0.077 0.000 0.965 85 S CB 2.069 65.312 63.200 0.072 0.000 1.145 85 S HN 0.728 nan 8.310 nan 0.000 0.532 86 A N 0.431 123.294 122.820 0.071 0.000 2.281 86 A HA 0.876 5.196 4.320 -0.000 0.000 0.329 86 A C -0.200 177.415 177.584 0.051 0.000 1.122 86 A CA -1.027 51.049 52.037 0.065 0.000 0.850 86 A CB 0.168 19.196 19.000 0.047 0.000 1.207 86 A HN 1.456 nan 8.150 nan 0.000 0.495 87 I N -1.521 119.065 120.570 0.026 0.000 2.802 87 I HA 0.716 4.886 4.170 -0.000 0.000 0.298 87 I C -0.272 175.855 176.117 0.016 0.000 1.176 87 I CA -0.575 60.720 61.300 -0.008 0.000 1.025 87 I CB 2.455 40.387 38.000 -0.113 0.000 1.243 87 I HN 0.578 nan 8.210 nan 0.000 0.424 88 S N 5.658 121.367 115.700 0.015 0.000 2.608 88 S HA 0.843 5.313 4.470 -0.000 0.000 0.291 88 S C -0.471 174.132 174.600 0.006 0.000 1.146 88 S CA -0.800 57.417 58.200 0.028 0.000 1.043 88 S CB 1.550 64.752 63.200 0.005 0.000 1.037 88 S HN 0.749 nan 8.310 nan 0.000 0.520 89 M N 1.555 121.156 119.600 0.002 0.000 2.575 89 M HA 0.455 4.935 4.480 -0.000 0.000 0.284 89 M C -1.536 174.721 176.300 -0.073 0.000 1.253 89 M CA -0.593 54.675 55.300 -0.054 0.000 0.861 89 M CB 2.180 34.682 32.600 -0.162 0.000 1.733 89 M HN 0.526 nan 8.290 nan 0.000 0.462 90 L N 2.981 124.189 121.223 -0.025 0.000 2.287 90 L HA 0.596 4.936 4.340 -0.000 0.000 0.287 90 L C -1.426 175.526 176.870 0.136 0.000 1.022 90 L CA -0.724 54.146 54.840 0.049 0.000 0.814 90 L CB 1.005 43.097 42.059 0.055 0.000 1.217 90 L HN 0.596 nan 8.230 nan 0.000 0.420 91 Y N 3.051 123.374 120.300 0.038 0.000 2.615 91 Y HA 0.617 5.168 4.550 0.000 0.000 0.341 91 Y C -1.285 174.686 175.900 0.118 0.000 1.089 91 Y CA -2.407 55.732 58.100 0.064 0.000 1.049 91 Y CB 0.617 39.167 38.460 0.150 0.000 1.296 91 Y HN 0.305 nan 8.280 nan 0.000 0.470 92 L N 2.821 124.108 121.223 0.107 0.000 2.439 92 L HA 0.331 4.671 4.340 -0.000 0.000 0.261 92 L C 0.173 176.857 176.870 -0.310 0.000 1.153 92 L CA -0.501 54.319 54.840 -0.035 0.000 0.808 92 L CB 0.745 42.826 42.059 0.037 0.000 1.126 92 L HN 0.831 nan 8.230 nan 0.000 0.460 93 D N -0.252 120.030 120.400 -0.197 0.000 2.588 93 D HA 0.133 4.773 4.640 -0.000 0.000 0.268 93 D C 0.625 176.841 176.300 -0.140 0.000 1.176 93 D CA -0.539 53.325 54.000 -0.226 0.000 1.080 93 D CB 0.578 41.277 40.800 -0.168 0.000 1.186 93 D HN 0.288 nan 8.370 nan 0.000 0.619 94 E N -0.080 120.046 120.200 -0.125 0.000 2.068 94 E HA -0.199 4.151 4.350 -0.000 0.000 0.207 94 E C 0.862 177.425 176.600 -0.062 0.000 1.032 94 E CA 1.468 57.812 56.400 -0.092 0.000 0.839 94 E CB -0.457 29.198 29.700 -0.076 0.000 0.758 94 E HN 0.516 nan 8.360 nan 0.000 0.457 95 N N 0.794 119.466 118.700 -0.047 0.000 2.346 95 N HA -0.010 4.730 4.740 -0.000 0.000 0.225 95 N C -0.766 174.732 175.510 -0.019 0.000 1.144 95 N CA 0.076 53.108 53.050 -0.029 0.000 0.837 95 N CB 0.436 38.910 38.487 -0.021 0.000 1.069 95 N HN -0.013 nan 8.380 nan 0.000 0.487 96 E N 0.393 120.579 120.200 -0.024 0.000 2.694 96 E HA -0.195 4.155 4.350 -0.000 0.000 0.272 96 E C -0.404 176.198 176.600 0.004 0.000 1.040 96 E CA 0.714 57.110 56.400 -0.006 0.000 0.809 96 E CB -1.401 28.301 29.700 0.003 0.000 1.389 96 E HN 0.388 nan 8.360 nan 0.000 0.413 97 K N 0.357 120.756 120.400 -0.003 0.000 2.227 97 K HA 0.448 4.768 4.320 -0.000 0.000 0.280 97 K C -0.348 176.274 176.600 0.037 0.000 1.041 97 K CA -0.578 55.719 56.287 0.016 0.000 0.905 97 K CB 1.350 33.858 32.500 0.014 0.000 1.068 97 K HN 0.026 nan 8.250 nan 0.000 0.470 98 V N 6.973 126.925 119.914 0.065 0.000 2.439 98 V HA 0.233 4.353 4.120 -0.000 0.000 0.271 98 V C -0.438 175.741 176.094 0.142 0.000 1.040 98 V CA -0.078 62.290 62.300 0.113 0.000 1.002 98 V CB 0.505 32.383 31.823 0.091 0.000 1.000 98 V HN 0.567 nan 8.190 nan 0.000 0.477 99 V N 5.119 125.186 119.914 0.255 0.000 3.113 99 V HA 0.713 4.833 4.120 -0.000 0.000 0.316 99 V C -0.572 175.632 176.094 0.183 0.000 1.125 99 V CA -1.274 61.164 62.300 0.229 0.000 1.026 99 V CB 1.797 33.753 31.823 0.221 0.000 1.080 99 V HN 0.800 nan 8.190 nan 0.000 0.444 100 L N 2.597 123.854 121.223 0.056 0.000 2.295 100 L HA 0.829 5.169 4.340 -0.000 0.000 0.285 100 L C -0.304 176.496 176.870 -0.117 0.000 1.035 100 L CA 0.023 54.843 54.840 -0.034 0.000 0.806 100 L CB 1.020 43.074 42.059 -0.008 0.000 1.214 100 L HN 1.094 nan 8.230 nan 0.000 0.426 101 K N 2.199 122.468 120.400 -0.218 0.000 2.551 101 K HA 0.489 4.809 4.320 -0.000 0.000 0.269 101 K C -1.343 175.135 176.600 -0.203 0.000 0.949 101 K CA -0.686 55.446 56.287 -0.258 0.000 0.849 101 K CB 1.180 33.434 32.500 -0.409 0.000 1.411 101 K HN 0.418 nan 8.250 nan 0.000 0.432 102 N N 1.991 120.583 118.700 -0.180 0.000 2.521 102 N HA 0.217 4.957 4.740 -0.000 0.000 0.236 102 N C -1.566 173.871 175.510 -0.121 0.000 1.067 102 N CA -0.361 52.635 53.050 -0.090 0.000 0.939 102 N CB 0.164 38.617 38.487 -0.055 0.000 1.201 102 N HN 0.372 nan 8.380 nan 0.000 0.511 103 Y N 1.655 121.890 120.300 -0.107 0.000 2.537 103 Y HA 0.046 4.596 4.550 0.001 0.000 0.339 103 Y C 0.886 176.759 175.900 -0.045 0.000 1.066 103 Y CA -0.174 57.878 58.100 -0.080 0.000 1.357 103 Y CB 0.273 38.671 38.460 -0.103 0.000 1.175 103 Y HN 0.297 nan 8.280 nan 0.000 0.525 104 Q N 2.413 122.263 119.800 0.083 0.000 2.454 104 Q HA 0.019 4.359 4.340 -0.000 0.000 0.247 104 Q C 0.377 176.438 176.000 0.102 0.000 1.028 104 Q CA 0.075 55.919 55.803 0.069 0.000 0.910 104 Q CB 0.345 29.106 28.738 0.038 0.000 1.276 104 Q HN 0.700 nan 8.270 nan 0.000 0.489 105 D N 0.341 120.796 120.400 0.092 0.000 2.870 105 D HA -0.186 4.454 4.640 -0.000 0.000 0.228 105 D C 0.567 176.953 176.300 0.143 0.000 1.147 105 D CA 0.573 54.637 54.000 0.107 0.000 0.757 105 D CB -0.331 40.525 40.800 0.094 0.000 1.091 105 D HN 0.466 nan 8.370 nan 0.000 0.429 106 M N -0.900 118.791 119.600 0.151 0.000 2.394 106 M HA 0.062 4.542 4.480 -0.000 0.000 0.266 106 M C 0.893 177.398 176.300 0.341 0.000 1.098 106 M CA 0.741 56.160 55.300 0.198 0.000 1.149 106 M CB 0.505 33.122 32.600 0.029 0.000 1.369 106 M HN -0.156 nan 8.290 nan 0.000 0.450 107 V N 1.177 121.270 119.914 0.298 0.000 2.459 107 V HA 0.293 4.413 4.120 -0.000 0.000 0.295 107 V C -0.106 176.141 176.094 0.254 0.000 1.029 107 V CA -0.881 61.641 62.300 0.371 0.000 0.874 107 V CB 2.482 34.513 31.823 0.347 0.000 0.985 107 V HN -0.124 nan 8.190 nan 0.000 0.438 108 V N 4.851 124.929 119.914 0.273 0.000 2.488 108 V HA 0.237 4.357 4.120 -0.000 0.000 0.277 108 V C 0.988 177.061 176.094 -0.035 0.000 1.046 108 V CA -0.038 62.342 62.300 0.133 0.000 0.986 108 V CB 1.256 33.177 31.823 0.164 0.000 0.989 108 V HN 0.933 nan 8.190 nan 0.000 0.475 109 E N 3.107 123.280 120.200 -0.045 0.000 2.364 109 E HA 0.252 4.602 4.350 -0.000 0.000 0.196 109 E C 0.771 177.295 176.600 -0.128 0.000 0.990 109 E CA 0.565 56.895 56.400 -0.118 0.000 0.886 109 E CB 1.286 30.954 29.700 -0.053 0.000 0.866 109 E HN 0.822 nan 8.360 nan 0.000 0.493 110 G N -0.127 108.629 108.800 -0.074 0.000 2.667 110 G HA2 0.419 4.379 3.960 -0.000 0.000 0.294 110 G HA3 0.419 4.379 3.960 -0.000 0.000 0.294 110 G C -0.933 173.956 174.900 -0.018 0.000 1.467 110 G CA -0.583 44.482 45.100 -0.059 0.000 0.852 110 G HN 0.050 nan 8.290 nan 0.000 0.521 111 c N -0.471 118.121 118.600 -0.014 0.000 2.486 111 c HA 1.094 5.664 4.570 -0.000 0.000 0.348 111 c C 0.847 174.948 174.090 0.019 0.000 1.203 111 c CA 0.185 56.523 56.329 0.015 0.000 1.911 111 c CB 1.390 43.913 42.510 0.021 0.000 2.340 111 c HN 1.305 nan 8.230 nan 0.000 0.511 112 G N -0.702 108.114 108.800 0.027 0.000 2.660 112 G HA2 0.556 4.516 3.960 -0.000 0.000 0.290 112 G HA3 0.556 4.516 3.960 -0.000 0.000 0.290 112 G C -1.701 173.212 174.900 0.022 0.000 1.432 112 G CA -0.289 44.822 45.100 0.018 0.000 0.807 112 G HN 0.819 nan 8.290 nan 0.000 0.485 113 c N 1.136 119.743 118.600 0.011 0.000 2.325 113 c HA 0.828 5.398 4.570 -0.000 0.000 0.347 113 c C 0.374 174.484 174.090 0.034 0.000 1.263 113 c CA -0.646 55.695 56.329 0.019 0.000 1.806 113 c CB -0.290 42.223 42.510 0.006 0.000 2.405 113 c HN 0.587 nan 8.230 nan 0.000 0.537 114 R N 0.000 120.527 120.500 0.045 0.000 2.786 114 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 114 R CA 0.000 56.133 56.100 0.056 0.000 0.921 114 R CB 0.000 30.325 30.300 0.041 0.000 0.687 114 R HN 0.000 nan 8.270 nan 0.000 0.535