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 2iyb_1_C DATA FIRST_RESID 2 DATA SEQUENCE SEQSICQARA AVMVYDDANK KWVPAGGSTG FSRVHIYHHT GNNTFRVVGR DATA SEQUENCE KIQDHQVVIN CAIPKGLKYN QATQTFHQWR DARQVYGLNF GSKEDANVFA DATA SEQUENCE SAMMHALEVL NS 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.454 174.600 -0.244 0.000 1.055 2 S CA 0.000 58.147 58.200 -0.088 0.000 1.107 2 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 3 E N 0.520 120.625 120.200 -0.159 0.000 2.367 3 E HA 0.301 4.658 4.350 0.012 0.000 0.204 3 E C -0.241 176.389 176.600 0.051 0.000 0.840 3 E CA 0.263 56.591 56.400 -0.120 0.000 1.051 3 E CB 0.550 30.150 29.700 -0.166 0.000 1.051 3 E HN 0.388 nan 8.360 nan 0.000 0.509 4 Q N 0.815 120.660 119.800 0.076 0.000 2.323 4 Q HA 0.209 4.557 4.340 0.012 0.000 0.257 4 Q C -0.664 175.491 176.000 0.258 0.000 1.022 4 Q CA -0.064 55.822 55.803 0.139 0.000 0.919 4 Q CB 1.312 30.102 28.738 0.087 0.000 1.220 4 Q HN -0.004 nan 8.270 nan 0.000 0.427 5 S N 3.161 118.991 115.700 0.217 0.000 2.439 5 S HA 0.289 4.766 4.470 0.012 0.000 0.282 5 S C 1.097 175.733 174.600 0.059 0.000 1.170 5 S CA -0.556 57.688 58.200 0.074 0.000 1.054 5 S CB 0.037 63.297 63.200 0.099 0.000 0.956 5 S HN 0.622 nan 8.310 nan 0.000 0.490 6 I N 2.887 123.472 120.570 0.025 0.000 3.854 6 I HA 0.368 4.546 4.170 0.012 0.000 0.312 6 I C 0.405 176.487 176.117 -0.059 0.000 1.273 6 I CA -0.432 60.877 61.300 0.014 0.000 1.298 6 I CB 0.037 38.082 38.000 0.075 0.000 1.071 6 I HN 0.643 nan 8.210 nan 0.000 0.428 7 C N 0.241 119.482 119.300 -0.097 0.000 3.173 7 C HA 0.806 5.273 4.460 0.012 0.000 0.310 7 C C -1.293 173.622 174.990 -0.125 0.000 1.306 7 C CA -0.477 58.477 59.018 -0.107 0.000 1.426 7 C CB 1.386 29.033 27.740 -0.155 0.000 1.800 7 C HN 0.419 nan 8.230 nan 0.000 0.470 8 Q N 1.333 121.062 119.800 -0.117 0.000 2.303 8 Q HA 0.776 5.124 4.340 0.012 0.000 0.267 8 Q C -0.423 175.540 176.000 -0.062 0.000 1.011 8 Q CA 0.085 55.745 55.803 -0.238 0.000 0.740 8 Q CB 1.926 30.526 28.738 -0.231 0.000 1.250 8 Q HN 1.247 nan 8.270 nan 0.000 0.458 9 A N 2.307 125.139 122.820 0.021 0.000 2.469 9 A HA 0.868 5.196 4.320 0.012 0.000 0.299 9 A C -1.008 176.664 177.584 0.146 0.000 1.098 9 A CA -0.916 51.218 52.037 0.162 0.000 0.737 9 A CB 1.377 20.608 19.000 0.386 0.000 1.312 9 A HN 0.642 nan 8.150 nan 0.000 0.414 10 R N 0.140 120.758 120.500 0.198 0.000 2.294 10 R HA 0.680 5.027 4.340 0.012 0.000 0.319 10 R C -0.453 176.020 176.300 0.289 0.000 0.984 10 R CA 0.076 56.313 56.100 0.228 0.000 0.861 10 R CB 1.725 32.141 30.300 0.194 0.000 1.104 10 R HN 0.968 nan 8.270 nan 0.000 0.451 11 A N 1.639 124.543 122.820 0.140 0.000 2.589 11 A HA 0.690 5.018 4.320 0.012 0.000 0.296 11 A C -1.316 175.918 177.584 -0.584 0.000 1.062 11 A CA -0.783 51.091 52.037 -0.270 0.000 0.686 11 A CB 1.671 20.245 19.000 -0.710 0.000 1.282 11 A HN 0.708 nan 8.150 nan 0.000 0.404 12 A N 1.251 123.358 122.820 -1.189 0.000 2.309 12 A HA 0.569 4.897 4.320 0.012 0.000 0.290 12 A C -0.043 177.223 177.584 -0.530 0.000 1.206 12 A CA -0.241 51.241 52.037 -0.926 0.000 0.850 12 A CB -0.185 18.165 19.000 -1.083 0.000 1.118 12 A HN 1.365 nan 8.150 nan 0.000 0.523 13 V N 4.888 124.605 119.914 -0.327 0.000 2.461 13 V HA 0.337 4.465 4.120 0.012 0.000 0.275 13 V C 0.164 176.206 176.094 -0.088 0.000 1.047 13 V CA -0.094 62.075 62.300 -0.217 0.000 0.955 13 V CB 0.738 32.491 31.823 -0.117 0.000 0.988 13 V HN 0.861 nan 8.190 nan 0.000 0.471 14 M N 5.635 125.216 119.600 -0.032 0.000 2.535 14 M HA 0.655 5.142 4.480 0.012 0.000 0.314 14 M C -0.596 175.887 176.300 0.305 0.000 1.153 14 M CA -0.670 54.729 55.300 0.165 0.000 0.924 14 M CB 1.877 34.629 32.600 0.254 0.000 1.710 14 M HN 0.531 nan 8.290 nan 0.000 0.451 15 V N 0.034 120.120 119.914 0.286 0.000 2.864 15 V HA 0.591 4.718 4.120 0.012 0.000 0.314 15 V C -1.461 174.700 176.094 0.112 0.000 1.073 15 V CA -0.859 61.523 62.300 0.137 0.000 0.956 15 V CB 2.104 33.883 31.823 -0.074 0.000 1.023 15 V HN 0.789 nan 8.190 nan 0.000 0.435 16 Y N 2.249 122.346 120.300 -0.337 0.000 2.350 16 Y HA 0.479 5.036 4.550 0.012 0.000 0.340 16 Y C 0.266 175.932 175.900 -0.390 0.000 1.006 16 Y CA -0.409 57.291 58.100 -0.667 0.000 1.166 16 Y CB 1.052 38.867 38.460 -1.076 0.000 1.168 16 Y HN 0.934 nan 8.280 nan 0.000 0.502 17 D N 5.212 125.162 120.400 -0.751 0.000 2.374 17 D HA 0.019 4.667 4.640 0.012 0.000 0.240 17 D C 0.356 176.225 176.300 -0.719 0.000 1.229 17 D CA 0.301 53.969 54.000 -0.553 0.000 0.895 17 D CB 0.482 41.050 40.800 -0.386 0.000 1.046 17 D HN 0.697 nan 8.370 nan 0.000 0.498 18 D N 2.643 122.794 120.400 -0.414 0.000 2.269 18 D HA -0.085 4.563 4.640 0.012 0.000 0.208 18 D C 1.519 177.707 176.300 -0.186 0.000 0.963 18 D CA 0.440 54.297 54.000 -0.237 0.000 0.864 18 D CB 0.454 41.218 40.800 -0.060 0.000 0.936 18 D HN 0.547 nan 8.370 nan 0.000 0.505 19 A N 0.704 123.412 122.820 -0.186 0.000 2.066 19 A HA -0.092 4.236 4.320 0.012 0.000 0.218 19 A C 1.440 178.939 177.584 -0.141 0.000 1.157 19 A CA 1.037 52.994 52.037 -0.133 0.000 0.670 19 A CB -0.037 18.897 19.000 -0.111 0.000 0.804 19 A HN 0.119 nan 8.150 nan 0.000 0.453 20 N N -1.329 117.250 118.700 -0.202 0.000 2.160 20 N HA 0.164 4.912 4.740 0.012 0.000 0.226 20 N C -0.642 174.733 175.510 -0.224 0.000 1.256 20 N CA -0.156 52.787 53.050 -0.179 0.000 0.890 20 N CB 0.410 38.803 38.487 -0.156 0.000 1.116 20 N HN 0.266 nan 8.380 nan 0.000 0.517 21 K N 0.800 121.008 120.400 -0.319 0.000 3.156 21 K HA -0.258 4.069 4.320 0.012 0.000 0.266 21 K C -0.859 175.512 176.600 -0.383 0.000 0.966 21 K CA 0.850 56.943 56.287 -0.322 0.000 0.719 21 K CB -1.511 30.948 32.500 -0.069 0.000 1.333 21 K HN 0.488 nan 8.250 nan 0.000 0.468 22 K N -1.392 118.588 120.400 -0.699 0.000 2.512 22 K HA 0.474 4.802 4.320 0.012 0.000 0.263 22 K C -1.110 175.153 176.600 -0.561 0.000 0.966 22 K CA -1.147 54.890 56.287 -0.417 0.000 0.851 22 K CB 1.028 33.420 32.500 -0.180 0.000 1.395 22 K HN 0.032 nan 8.250 nan 0.000 0.440 23 W N 2.112 123.352 121.300 -0.099 0.000 2.272 23 W HA 0.391 5.058 4.660 0.013 0.000 0.318 23 W C 0.030 176.513 176.519 -0.061 0.000 1.255 23 W CA -0.322 57.015 57.345 -0.013 0.000 1.200 23 W CB 1.530 31.019 29.460 0.049 0.000 1.170 23 W HN 0.419 nan 8.180 nan 0.000 0.549 24 V N 1.504 121.517 119.914 0.166 0.000 2.960 24 V HA 0.700 4.828 4.120 0.012 0.000 0.315 24 V C -2.644 173.512 176.094 0.104 0.000 1.087 24 V CA -3.595 58.752 62.300 0.079 0.000 0.982 24 V CB 1.634 33.451 31.823 -0.010 0.000 1.039 24 V HN 0.281 nan 8.190 nan 0.000 0.437 25 P HA 0.387 nan 4.420 nan 0.000 0.276 25 P C -0.193 177.134 177.300 0.045 0.000 1.230 25 P CA 0.180 63.303 63.100 0.039 0.000 0.776 25 P CB 0.696 32.404 31.700 0.014 0.000 0.888 26 A N 3.235 126.089 122.820 0.056 0.000 2.511 26 A HA 0.440 4.768 4.320 0.012 0.000 0.242 26 A C 1.498 179.119 177.584 0.062 0.000 1.069 26 A CA 0.606 52.693 52.037 0.083 0.000 0.763 26 A CB -1.278 17.801 19.000 0.132 0.000 1.001 26 A HN 0.878 nan 8.150 nan 0.000 0.498 27 G N 0.760 109.600 108.800 0.066 0.000 2.153 27 G HA2 0.103 4.071 3.960 0.012 0.000 0.252 27 G HA3 0.103 4.071 3.960 0.012 0.000 0.252 27 G C 1.672 176.593 174.900 0.035 0.000 0.994 27 G CA 1.147 46.279 45.100 0.053 0.000 0.698 27 G HN 2.815 nan 8.290 nan 0.000 0.521 28 G N -1.511 107.305 108.800 0.027 0.000 2.498 28 G HA2 0.002 3.969 3.960 0.012 0.000 0.229 28 G HA3 0.002 3.969 3.960 0.012 0.000 0.229 28 G C 0.946 175.855 174.900 0.016 0.000 1.156 28 G CA 1.476 46.587 45.100 0.017 0.000 0.680 28 G HN 2.484 nan 8.290 nan 0.000 0.512 29 S N 0.295 116.006 115.700 0.019 0.000 2.565 29 S HA 0.673 5.151 4.470 0.012 0.000 0.290 29 S C 0.059 174.669 174.600 0.016 0.000 1.150 29 S CA 0.776 58.987 58.200 0.017 0.000 1.058 29 S CB 2.143 65.354 63.200 0.019 0.000 1.032 29 S HN 1.276 nan 8.310 nan 0.000 0.510 30 T N 1.319 115.884 114.554 0.018 0.000 2.898 30 T HA 0.564 4.921 4.350 0.012 0.000 0.301 30 T C 0.517 175.239 174.700 0.037 0.000 1.049 30 T CA 0.923 63.035 62.100 0.021 0.000 1.095 30 T CB -0.431 68.455 68.868 0.029 0.000 0.976 30 T HN 2.034 nan 8.240 nan 0.000 0.539 31 G N 2.317 111.147 108.800 0.050 0.000 2.453 31 G HA2 0.130 4.097 3.960 0.012 0.000 0.665 31 G HA3 0.130 4.097 3.960 0.012 0.000 0.665 31 G C -1.015 173.940 174.900 0.092 0.000 1.411 31 G CA -1.050 44.119 45.100 0.114 0.000 0.889 31 G HN 0.700 nan 8.290 nan 0.000 0.651 32 F N 1.073 121.023 119.950 0.001 0.000 2.418 32 F HA 0.585 5.118 4.527 0.010 0.000 0.341 32 F C 1.251 177.058 175.800 0.011 0.000 1.120 32 F CA 0.479 58.475 58.000 -0.007 0.000 1.232 32 F CB 1.632 40.629 39.000 -0.005 0.000 1.175 32 F HN 0.457 nan 8.300 nan 0.000 0.569 33 S N 2.096 117.865 115.700 0.114 0.000 2.621 33 S HA 0.547 5.025 4.470 0.012 0.000 0.302 33 S C -0.538 174.140 174.600 0.130 0.000 1.093 33 S CA -1.007 57.258 58.200 0.108 0.000 1.017 33 S CB 1.653 64.882 63.200 0.049 0.000 1.077 33 S HN 0.443 nan 8.310 nan 0.000 0.517 34 R N 1.297 121.881 120.500 0.140 0.000 2.221 34 R HA 0.487 4.835 4.340 0.012 0.000 0.327 34 R C -1.275 175.100 176.300 0.126 0.000 1.033 34 R CA -0.323 55.843 56.100 0.110 0.000 0.887 34 R CB 0.806 31.177 30.300 0.118 0.000 1.057 34 R HN 0.316 nan 8.270 nan 0.000 0.455 35 V N 4.610 124.563 119.914 0.064 0.000 2.384 35 V HA 0.292 4.419 4.120 0.012 0.000 0.287 35 V C 0.100 176.252 176.094 0.097 0.000 1.020 35 V CA -0.737 61.654 62.300 0.152 0.000 0.850 35 V CB 1.347 33.241 31.823 0.119 0.000 0.987 35 V HN 0.743 nan 8.190 nan 0.000 0.436 36 H N 4.227 123.341 119.070 0.073 0.000 2.616 36 H HA 0.587 5.147 4.556 0.007 0.000 0.353 36 H C -0.842 174.390 175.328 -0.160 0.000 1.170 36 H CA -0.754 55.193 56.048 -0.169 0.000 1.212 36 H CB 2.816 32.158 29.762 -0.699 0.000 1.653 36 H HN 0.443 nan 8.280 nan 0.000 0.537 37 I N 2.737 123.214 120.570 -0.154 0.000 2.312 37 I HA 0.102 4.280 4.170 0.012 0.000 0.290 37 I C -0.790 175.260 176.117 -0.111 0.000 1.008 37 I CA -0.451 60.767 61.300 -0.137 0.000 1.226 37 I CB 0.420 38.252 38.000 -0.280 0.000 1.371 37 I HN 0.318 nan 8.210 nan 0.000 0.468 38 Y N 4.839 125.234 120.300 0.159 0.000 2.323 38 Y HA 0.300 4.853 4.550 0.005 0.000 0.331 38 Y C 0.281 176.269 175.900 0.147 0.000 1.092 38 Y CA -0.409 57.769 58.100 0.130 0.000 1.150 38 Y CB 0.844 39.345 38.460 0.067 0.000 1.200 38 Y HN 0.459 nan 8.280 nan 0.000 0.472 39 H N 3.707 122.843 119.070 0.110 0.000 2.551 39 H HA 0.164 4.727 4.556 0.011 0.000 0.321 39 H C -0.945 174.290 175.328 -0.155 0.000 1.028 39 H CA -0.761 55.144 56.048 -0.237 0.000 1.215 39 H CB 0.640 30.252 29.762 -0.250 0.000 1.414 39 H HN 0.699 nan 8.280 nan 0.000 0.480 40 H N 5.007 123.878 119.070 -0.330 0.000 2.782 40 H HA 0.049 4.613 4.556 0.013 0.000 0.285 40 H C 0.329 175.306 175.328 -0.585 0.000 1.093 40 H CA 0.136 55.977 56.048 -0.345 0.000 1.410 40 H CB 1.020 30.664 29.762 -0.197 0.000 1.439 40 H HN 0.793 nan 8.280 nan 0.000 0.469 41 T N 3.283 117.467 114.554 -0.617 0.000 2.674 41 T HA -0.124 4.234 4.350 0.012 0.000 0.265 41 T C 2.212 176.804 174.700 -0.180 0.000 1.039 41 T CA 1.352 63.152 62.100 -0.499 0.000 1.150 41 T CB -0.432 68.220 68.868 -0.360 0.000 0.864 41 T HN 0.776 nan 8.240 nan 0.000 0.427 42 G N 2.508 111.262 108.800 -0.076 0.000 2.529 42 G HA2 -0.283 3.684 3.960 0.012 0.000 0.219 42 G HA3 -0.283 3.684 3.960 0.012 0.000 0.219 42 G C 1.468 176.438 174.900 0.115 0.000 1.177 42 G CA 1.004 46.162 45.100 0.097 0.000 0.773 42 G HN 0.442 nan 8.290 nan 0.000 0.573 43 N N 0.449 119.265 118.700 0.194 0.000 2.280 43 N HA -0.003 4.745 4.740 0.012 0.000 0.192 43 N C 0.745 176.239 175.510 -0.027 0.000 1.109 43 N CA 0.342 53.360 53.050 -0.053 0.000 0.855 43 N CB -0.092 38.195 38.487 -0.333 0.000 0.974 43 N HN 0.344 nan 8.380 nan 0.000 0.482 44 N N 0.743 119.438 118.700 -0.009 0.000 2.727 44 N HA -0.172 4.576 4.740 0.012 0.000 0.249 44 N C -0.984 174.522 175.510 -0.007 0.000 1.048 44 N CA 1.024 54.094 53.050 0.032 0.000 0.714 44 N CB -1.182 37.361 38.487 0.093 0.000 0.959 44 N HN 0.414 nan 8.380 nan 0.000 0.544 45 T N -2.944 111.553 114.554 -0.095 0.000 2.950 45 T HA 0.761 5.119 4.350 0.012 0.000 0.288 45 T C -0.164 174.394 174.700 -0.237 0.000 1.035 45 T CA -0.727 61.334 62.100 -0.065 0.000 1.028 45 T CB 1.325 70.171 68.868 -0.036 0.000 1.109 45 T HN 0.096 nan 8.240 nan 0.000 0.514 46 F N 0.367 120.376 119.950 0.099 0.000 2.565 46 F HA 0.705 5.239 4.527 0.011 0.000 0.313 46 F C 0.351 176.183 175.800 0.053 0.000 1.091 46 F CA -1.097 56.946 58.000 0.072 0.000 0.915 46 F CB 2.405 41.371 39.000 -0.056 0.000 1.208 46 F HN 0.727 nan 8.300 nan 0.000 0.453 47 R N 0.669 121.325 120.500 0.261 0.000 2.771 47 R HA 0.834 5.181 4.340 0.012 0.000 0.274 47 R C -2.076 174.345 176.300 0.200 0.000 0.987 47 R CA -1.154 55.065 56.100 0.198 0.000 0.908 47 R CB 1.662 32.070 30.300 0.180 0.000 1.213 47 R HN 0.332 nan 8.270 nan 0.000 0.468 48 V N 2.337 122.354 119.914 0.170 0.000 2.406 48 V HA 0.375 4.503 4.120 0.012 0.000 0.272 48 V C -0.395 175.841 176.094 0.236 0.000 1.043 48 V CA -0.517 61.914 62.300 0.219 0.000 0.915 48 V CB 1.381 33.369 31.823 0.275 0.000 0.988 48 V HN 0.529 nan 8.190 nan 0.000 0.466 49 V N 3.851 123.935 119.914 0.283 0.000 2.577 49 V HA 0.838 4.966 4.120 0.012 0.000 0.303 49 V C 0.374 176.637 176.094 0.282 0.000 1.042 49 V CA -0.359 62.114 62.300 0.287 0.000 0.872 49 V CB 1.977 34.053 31.823 0.422 0.000 0.998 49 V HN 0.953 nan 8.190 nan 0.000 0.423 50 G N 3.862 112.784 108.800 0.202 0.000 2.666 50 G HA2 0.700 4.668 3.960 0.012 0.000 0.303 50 G HA3 0.700 4.668 3.960 0.012 0.000 0.303 50 G C -0.976 174.017 174.900 0.155 0.000 1.412 50 G CA -0.774 44.431 45.100 0.176 0.000 0.979 50 G HN 0.582 nan 8.290 nan 0.000 0.507 51 R N 1.599 122.207 120.500 0.181 0.000 2.387 51 R HA 0.312 4.660 4.340 0.012 0.000 0.314 51 R C -0.023 176.375 176.300 0.163 0.000 0.958 51 R CA -0.882 55.318 56.100 0.166 0.000 0.846 51 R CB 2.373 32.777 30.300 0.174 0.000 1.147 51 R HN 0.506 nan 8.270 nan 0.000 0.447 52 K N 2.373 122.858 120.400 0.142 0.000 2.511 52 K HA -0.067 4.260 4.320 0.012 0.000 0.280 52 K C 0.923 177.626 176.600 0.172 0.000 1.008 52 K CA 0.226 56.589 56.287 0.126 0.000 1.050 52 K CB 0.459 33.012 32.500 0.087 0.000 0.889 52 K HN 0.543 nan 8.250 nan 0.000 0.484 53 I N 3.142 123.806 120.570 0.156 0.000 2.315 53 I HA -0.276 3.902 4.170 0.012 0.000 0.248 53 I C 2.301 178.478 176.117 0.099 0.000 1.117 53 I CA 0.850 62.250 61.300 0.167 0.000 1.404 53 I CB -0.175 37.909 38.000 0.139 0.000 1.071 53 I HN 0.716 nan 8.210 nan 0.000 0.419 54 Q N 1.212 121.027 119.800 0.025 0.000 1.990 54 Q HA -0.204 4.143 4.340 0.012 0.000 0.200 54 Q C 1.399 177.248 176.000 -0.251 0.000 0.980 54 Q CA 2.522 58.290 55.803 -0.058 0.000 0.832 54 Q CB -0.030 28.694 28.738 -0.024 0.000 0.897 54 Q HN 0.667 nan 8.270 nan 0.000 0.427 55 D N -3.288 116.936 120.400 -0.294 0.000 3.234 55 D HA 0.102 4.749 4.640 0.012 0.000 0.281 55 D C 0.250 176.228 176.300 -0.538 0.000 1.405 55 D CA 0.622 54.396 54.000 -0.376 0.000 1.115 55 D CB -0.003 40.721 40.800 -0.128 0.000 1.198 55 D HN 0.444 nan 8.370 nan 0.000 0.388 56 H N -1.278 117.819 119.070 0.044 0.000 3.864 56 H HA 0.047 4.617 4.556 0.024 0.000 0.277 56 H C -0.616 174.744 175.328 0.054 0.000 0.993 56 H CA -0.378 55.702 56.048 0.053 0.000 1.020 56 H CB -0.110 29.682 29.762 0.049 0.000 3.496 56 H HN 0.094 nan 8.280 nan 0.000 0.700 57 Q N 2.280 122.158 119.800 0.130 0.000 2.308 57 Q HA 0.023 4.371 4.340 0.012 0.000 0.313 57 Q C -0.208 175.855 176.000 0.105 0.000 1.075 57 Q CA 0.269 56.131 55.803 0.099 0.000 0.995 57 Q CB 0.688 29.466 28.738 0.067 0.000 1.107 57 Q HN 0.195 nan 8.270 nan 0.000 0.380 58 V N 6.920 126.892 119.914 0.095 0.000 2.390 58 V HA -0.041 4.086 4.120 0.012 0.000 0.260 58 V C 1.156 177.302 176.094 0.087 0.000 1.043 58 V CA 0.380 62.737 62.300 0.094 0.000 1.047 58 V CB 0.281 32.154 31.823 0.084 0.000 1.066 58 V HN 0.795 nan 8.190 nan 0.000 0.481 59 V N 3.281 123.246 119.914 0.085 0.000 3.354 59 V HA 0.452 4.580 4.120 0.012 0.000 0.258 59 V C 0.559 176.706 176.094 0.087 0.000 1.159 59 V CA 0.666 63.014 62.300 0.080 0.000 1.125 59 V CB 0.059 31.919 31.823 0.061 0.000 0.774 59 V HN 0.612 nan 8.190 nan 0.000 0.464 60 I N 1.175 121.785 120.570 0.068 0.000 2.680 60 I HA 0.589 4.766 4.170 0.012 0.000 0.291 60 I C -1.837 174.316 176.117 0.061 0.000 1.244 60 I CA -0.521 60.790 61.300 0.018 0.000 1.042 60 I CB 2.177 40.102 38.000 -0.124 0.000 1.277 60 I HN 0.189 nan 8.210 nan 0.000 0.423 61 N N 6.606 125.346 118.700 0.066 0.000 2.710 61 N HA 0.291 5.038 4.740 0.012 0.000 0.244 61 N C -1.883 173.691 175.510 0.107 0.000 1.321 61 N CA -0.254 52.856 53.050 0.101 0.000 0.758 61 N CB 1.229 39.774 38.487 0.097 0.000 1.284 61 N HN 0.595 nan 8.380 nan 0.000 0.530 62 C N 2.868 122.235 119.300 0.112 0.000 2.369 62 C HA 0.897 5.365 4.460 0.012 0.000 0.322 62 C C 0.707 175.797 174.990 0.167 0.000 1.258 62 C CA -0.441 58.668 59.018 0.151 0.000 1.487 62 C CB -0.492 27.323 27.740 0.125 0.000 2.165 62 C HN 0.779 nan 8.230 nan 0.000 0.483 63 A N 5.694 128.611 122.820 0.161 0.000 2.483 63 A HA 0.511 4.838 4.320 0.012 0.000 0.238 63 A C -0.123 177.534 177.584 0.123 0.000 1.070 63 A CA 0.025 52.142 52.037 0.135 0.000 0.770 63 A CB 0.076 19.146 19.000 0.115 0.000 1.008 63 A HN 0.898 nan 8.150 nan 0.000 0.497 64 I N 4.401 125.026 120.570 0.091 0.000 2.310 64 I HA 0.243 4.421 4.170 0.012 0.000 0.287 64 I C -1.880 174.264 176.117 0.045 0.000 1.073 64 I CA -1.737 59.573 61.300 0.017 0.000 1.216 64 I CB 1.134 39.098 38.000 -0.061 0.000 1.415 64 I HN 0.515 nan 8.210 nan 0.000 0.480 65 P HA 0.096 nan 4.420 nan 0.000 0.274 65 P C 0.547 177.855 177.300 0.014 0.000 1.237 65 P CA -0.562 62.567 63.100 0.048 0.000 0.793 65 P CB 1.356 33.096 31.700 0.067 0.000 0.977 66 K N 1.471 121.880 120.400 0.016 0.000 2.077 66 K HA -0.175 4.153 4.320 0.012 0.000 0.213 66 K C 1.660 178.254 176.600 -0.010 0.000 1.051 66 K CA 2.281 58.565 56.287 -0.006 0.000 0.929 66 K CB -1.033 31.471 32.500 0.007 0.000 0.715 66 K HN 0.671 nan 8.250 nan 0.000 0.451 67 G N 1.170 109.979 108.800 0.016 0.000 3.233 67 G HA2 0.062 4.030 3.960 0.012 0.000 0.227 67 G HA3 0.062 4.030 3.960 0.012 0.000 0.227 67 G C 0.201 175.129 174.900 0.047 0.000 1.175 67 G CA -0.443 44.673 45.100 0.027 0.000 0.781 67 G HN 0.288 nan 8.290 nan 0.000 0.542 68 L N 0.724 121.970 121.223 0.038 0.000 2.559 68 L HA 0.195 4.542 4.340 0.012 0.000 0.274 68 L C -0.075 176.851 176.870 0.095 0.000 1.205 68 L CA 0.168 55.050 54.840 0.071 0.000 0.907 68 L CB 0.404 42.453 42.059 -0.016 0.000 1.153 68 L HN -0.034 nan 8.230 nan 0.000 0.490 69 K N 5.893 126.394 120.400 0.168 0.000 2.299 69 K HA 0.173 4.501 4.320 0.012 0.000 0.268 69 K C -1.321 175.440 176.600 0.268 0.000 1.075 69 K CA -0.426 55.965 56.287 0.173 0.000 0.936 69 K CB 0.815 33.396 32.500 0.135 0.000 1.228 69 K HN 0.402 nan 8.250 nan 0.000 0.454 70 Y N 3.709 124.068 120.300 0.099 0.000 2.404 70 Y HA 0.100 4.658 4.550 0.012 0.000 0.344 70 Y C -0.273 175.694 175.900 0.113 0.000 0.970 70 Y CA -0.734 57.449 58.100 0.139 0.000 1.180 70 Y CB 0.544 39.020 38.460 0.026 0.000 1.138 70 Y HN 0.526 nan 8.280 nan 0.000 0.510 71 N N 6.233 124.823 118.700 -0.183 0.000 2.501 71 N HA 0.132 4.880 4.740 0.012 0.000 0.245 71 N C -1.163 174.186 175.510 -0.268 0.000 0.974 71 N CA -0.479 52.490 53.050 -0.136 0.000 0.941 71 N CB 0.702 39.194 38.487 0.009 0.000 1.122 71 N HN 0.770 nan 8.380 nan 0.000 0.507 72 Q N 2.659 122.283 119.800 -0.292 0.000 2.664 72 Q HA 0.182 4.530 4.340 0.012 0.000 0.223 72 Q C -0.254 175.760 176.000 0.025 0.000 1.298 72 Q CA -0.245 55.376 55.803 -0.302 0.000 0.965 72 Q CB 0.602 29.060 28.738 -0.466 0.000 1.510 72 Q HN 0.499 nan 8.270 nan 0.000 0.567 73 A N 2.694 125.602 122.820 0.147 0.000 3.175 73 A HA 0.467 4.794 4.320 0.012 0.000 0.289 73 A C -0.366 177.322 177.584 0.175 0.000 1.429 73 A CA -0.264 51.858 52.037 0.143 0.000 1.155 73 A CB 0.192 19.281 19.000 0.149 0.000 1.169 73 A HN 0.523 nan 8.150 nan 0.000 0.574 74 T N -0.521 114.127 114.554 0.157 0.000 1.787 74 T HA -0.115 4.243 4.350 0.012 0.000 0.688 74 T C 0.547 175.386 174.700 0.232 0.000 1.143 74 T CA -0.016 62.184 62.100 0.167 0.000 3.366 74 T CB -0.361 68.611 68.868 0.172 0.000 2.220 74 T HN 0.629 nan 8.240 nan 0.000 0.442 75 Q N 0.175 120.075 119.800 0.167 0.000 2.331 75 Q HA 0.047 4.395 4.340 0.012 0.000 0.203 75 Q C 2.094 178.156 176.000 0.103 0.000 0.944 75 Q CA 1.420 57.325 55.803 0.171 0.000 0.892 75 Q CB 0.200 28.997 28.738 0.098 0.000 0.983 75 Q HN 0.856 nan 8.270 nan 0.000 0.482 76 T N -3.146 111.462 114.554 0.090 0.000 3.044 76 T HA 0.206 4.564 4.350 0.012 0.000 0.260 76 T C -0.192 174.599 174.700 0.152 0.000 1.019 76 T CA -0.342 61.811 62.100 0.089 0.000 0.921 76 T CB 0.186 69.126 68.868 0.120 0.000 1.053 76 T HN 0.035 nan 8.240 nan 0.000 0.533 77 F N 2.579 122.500 119.950 -0.048 0.000 2.460 77 F HA 0.528 5.063 4.527 0.013 0.000 0.341 77 F C -0.529 175.299 175.800 0.046 0.000 1.130 77 F CA -0.989 56.944 58.000 -0.111 0.000 0.962 77 F CB 1.119 39.996 39.000 -0.205 0.000 1.171 77 F HN 0.143 nan 8.300 nan 0.000 0.436 78 H N 4.194 123.077 119.070 -0.312 0.000 2.569 78 H HA 0.529 5.093 4.556 0.013 0.000 0.357 78 H C -0.977 174.084 175.328 -0.446 0.000 1.153 78 H CA -1.051 54.853 56.048 -0.241 0.000 1.193 78 H CB 2.055 31.786 29.762 -0.052 0.000 1.602 78 H HN 0.586 nan 8.280 nan 0.000 0.523 79 Q N 1.819 121.559 119.800 -0.100 0.000 2.456 79 Q HA 0.483 4.831 4.340 0.012 0.000 0.284 79 Q C -1.630 174.514 176.000 0.240 0.000 1.061 79 Q CA -1.266 54.530 55.803 -0.012 0.000 0.799 79 Q CB 2.756 31.582 28.738 0.147 0.000 1.445 79 Q HN 0.763 nan 8.270 nan 0.000 0.411 80 W N -0.408 120.972 121.300 0.135 0.000 3.137 80 W HA 0.638 5.304 4.660 0.010 0.000 0.324 80 W C -1.681 174.957 176.519 0.199 0.000 1.253 80 W CA -1.165 56.283 57.345 0.171 0.000 1.183 80 W CB 1.312 30.926 29.460 0.257 0.000 1.424 80 W HN 0.839 nan 8.180 nan 0.000 0.566 81 R N 2.004 122.689 120.500 0.308 0.000 2.265 81 R HA 0.353 4.701 4.340 0.012 0.000 0.319 81 R C -1.395 175.100 176.300 0.323 0.000 1.006 81 R CA -0.326 55.880 56.100 0.178 0.000 0.880 81 R CB 1.166 31.538 30.300 0.119 0.000 1.077 81 R HN 0.661 nan 8.270 nan 0.000 0.454 82 D N 3.785 124.336 120.400 0.251 0.000 2.461 82 D HA 0.432 5.079 4.640 0.012 0.000 0.240 82 D C -0.164 176.230 176.300 0.156 0.000 1.094 82 D CA 0.597 54.777 54.000 0.299 0.000 0.868 82 D CB 1.314 42.398 40.800 0.473 0.000 1.062 82 D HN 0.912 nan 8.370 nan 0.000 0.530 83 A N 2.754 125.651 122.820 0.128 0.000 5.949 83 A HA 0.008 4.335 4.320 0.012 0.000 0.275 83 A C 1.989 179.596 177.584 0.038 0.000 2.055 83 A CA 2.922 55.005 52.037 0.075 0.000 0.713 83 A CB -1.723 17.319 19.000 0.069 0.000 1.146 83 A HN 1.805 nan 8.150 nan 0.000 0.370 84 R N -1.789 118.720 120.500 0.015 0.000 1.227 84 R HA -0.264 4.084 4.340 0.012 0.000 0.022 84 R C 1.104 177.374 176.300 -0.049 0.000 0.961 84 R CA 3.973 60.069 56.100 -0.006 0.000 1.953 84 R CB -1.771 28.538 30.300 0.016 0.000 0.169 84 R HN 2.449 nan 8.270 nan 0.000 0.722 85 Q N -0.765 118.989 119.800 -0.077 0.000 2.421 85 Q HA 0.699 5.047 4.340 0.012 0.000 0.280 85 Q C -1.567 174.297 176.000 -0.226 0.000 1.085 85 Q CA -0.355 55.329 55.803 -0.199 0.000 0.807 85 Q CB 2.893 31.428 28.738 -0.338 0.000 1.405 85 Q HN 0.637 nan 8.270 nan 0.000 0.419 86 V N 2.973 122.721 119.914 -0.277 0.000 2.384 86 V HA 0.378 4.505 4.120 0.012 0.000 0.287 86 V C -1.200 174.715 176.094 -0.298 0.000 1.020 86 V CA -0.599 61.564 62.300 -0.229 0.000 0.850 86 V CB 0.826 32.556 31.823 -0.156 0.000 0.987 86 V HN 0.655 nan 8.190 nan 0.000 0.436 87 Y N 2.333 122.409 120.300 -0.373 0.000 2.334 87 Y HA 0.722 5.280 4.550 0.014 0.000 0.328 87 Y C 0.834 176.449 175.900 -0.476 0.000 1.130 87 Y CA -0.226 57.561 58.100 -0.522 0.000 1.163 87 Y CB 1.998 39.801 38.460 -1.095 0.000 1.207 87 Y HN 0.702 nan 8.280 nan 0.000 0.471 88 G N 3.019 111.740 108.800 -0.132 0.000 2.542 88 G HA2 0.661 4.629 3.960 0.012 0.000 0.311 88 G HA3 0.661 4.629 3.960 0.012 0.000 0.311 88 G C -1.840 172.550 174.900 -0.850 0.000 1.298 88 G CA -0.831 43.875 45.100 -0.657 0.000 0.973 88 G HN 0.534 nan 8.290 nan 0.000 0.487 89 L N 1.869 122.367 121.223 -1.208 0.000 2.319 89 L HA 0.363 4.711 4.340 0.012 0.000 0.281 89 L C -0.503 175.544 176.870 -1.371 0.000 1.005 89 L CA -1.029 53.100 54.840 -1.185 0.000 0.828 89 L CB 2.011 43.317 42.059 -1.255 0.000 1.227 89 L HN 0.394 nan 8.230 nan 0.000 0.415 90 N N 3.494 121.647 118.700 -0.912 0.000 2.678 90 N HA 0.307 5.054 4.740 0.012 0.000 0.231 90 N C -0.846 174.435 175.510 -0.382 0.000 1.038 90 N CA -0.305 52.482 53.050 -0.438 0.000 0.932 90 N CB 0.222 38.600 38.487 -0.182 0.000 1.176 90 N HN 0.170 nan 8.380 nan 0.000 0.511 91 F N 0.428 120.303 119.950 -0.125 0.000 2.471 91 F HA 0.262 4.795 4.527 0.010 0.000 0.353 91 F C 2.011 177.928 175.800 0.194 0.000 1.113 91 F CA -0.104 57.894 58.000 -0.004 0.000 1.262 91 F CB 0.769 39.703 39.000 -0.109 0.000 1.146 91 F HN 0.474 nan 8.300 nan 0.000 0.578 92 G N 1.069 110.156 108.800 0.479 0.000 2.446 92 G HA2 -0.064 3.904 3.960 0.012 0.000 0.217 92 G HA3 -0.064 3.904 3.960 0.012 0.000 0.217 92 G C 0.330 175.305 174.900 0.124 0.000 1.168 92 G CA 0.971 46.211 45.100 0.234 0.000 0.771 92 G HN 0.646 nan 8.290 nan 0.000 0.551 93 S N -1.939 113.837 115.700 0.128 0.000 2.671 93 S HA 0.577 5.054 4.470 0.012 0.000 0.299 93 S C 0.525 175.151 174.600 0.044 0.000 1.116 93 S CA -0.434 57.803 58.200 0.063 0.000 0.912 93 S CB 2.270 65.487 63.200 0.027 0.000 1.130 93 S HN 0.007 nan 8.310 nan 0.000 0.501 94 K N 0.828 121.236 120.400 0.014 0.000 2.283 94 K HA -0.015 4.313 4.320 0.012 0.000 0.202 94 K C 2.112 178.681 176.600 -0.051 0.000 1.048 94 K CA 1.769 58.045 56.287 -0.018 0.000 0.948 94 K CB -0.604 31.897 32.500 0.002 0.000 0.742 94 K HN 0.586 nan 8.250 nan 0.000 0.458 95 E N 0.677 120.859 120.200 -0.030 0.000 2.031 95 E HA -0.180 4.178 4.350 0.012 0.000 0.193 95 E C 1.376 177.938 176.600 -0.062 0.000 0.994 95 E CA 1.888 58.267 56.400 -0.035 0.000 0.800 95 E CB -0.446 29.245 29.700 -0.014 0.000 0.752 95 E HN 0.532 nan 8.360 nan 0.000 0.447 96 D N -0.003 120.371 120.400 -0.044 0.000 2.104 96 D HA -0.126 4.521 4.640 0.012 0.000 0.194 96 D C 2.118 178.193 176.300 -0.376 0.000 0.994 96 D CA 1.610 55.590 54.000 -0.034 0.000 0.830 96 D CB -0.640 40.263 40.800 0.171 0.000 0.959 96 D HN 0.456 nan 8.370 nan 0.000 0.452 97 A N 1.687 124.076 122.820 -0.719 0.000 1.892 97 A HA -0.253 4.075 4.320 0.012 0.000 0.218 97 A C 2.021 179.331 177.584 -0.456 0.000 1.188 97 A CA 1.753 52.990 52.037 -1.333 0.000 0.631 97 A CB -0.603 17.916 19.000 -0.802 0.000 0.822 97 A HN 0.133 nan 8.150 nan 0.000 0.447 98 N N 0.135 118.719 118.700 -0.194 0.000 2.069 98 N HA -0.162 4.586 4.740 0.012 0.000 0.191 98 N C 1.901 177.382 175.510 -0.048 0.000 1.031 98 N CA 2.182 55.197 53.050 -0.059 0.000 0.852 98 N CB -0.923 37.539 38.487 -0.043 0.000 1.018 98 N HN 0.569 nan 8.380 nan 0.000 0.423 99 V N -1.352 118.527 119.914 -0.059 0.000 2.358 99 V HA -0.108 4.020 4.120 0.012 0.000 0.246 99 V C 2.013 178.090 176.094 -0.028 0.000 1.047 99 V CA 1.278 63.553 62.300 -0.042 0.000 1.035 99 V CB -1.106 30.700 31.823 -0.030 0.000 0.658 99 V HN 0.091 nan 8.190 nan 0.000 0.452 100 F N 1.926 121.802 119.950 -0.123 0.000 2.102 100 F HA 0.045 4.578 4.527 0.009 0.000 0.298 100 F C 2.545 178.279 175.800 -0.109 0.000 1.105 100 F CA 2.014 59.979 58.000 -0.058 0.000 1.239 100 F CB -0.568 38.499 39.000 0.111 0.000 0.991 100 F HN 0.233 nan 8.300 nan 0.000 0.474 101 A N -0.646 122.278 122.820 0.173 0.000 1.902 101 A HA -0.181 4.146 4.320 0.012 0.000 0.217 101 A C 2.319 179.827 177.584 -0.127 0.000 1.181 101 A CA 2.074 54.153 52.037 0.070 0.000 0.623 101 A CB -1.222 17.893 19.000 0.191 0.000 0.818 101 A HN 0.429 nan 8.150 nan 0.000 0.443 102 S N 0.046 115.685 115.700 -0.102 0.000 2.353 102 S HA -0.101 4.377 4.470 0.012 0.000 0.222 102 S C 2.356 176.845 174.600 -0.184 0.000 1.035 102 S CA 1.383 59.508 58.200 -0.125 0.000 1.025 102 S CB -0.624 62.513 63.200 -0.105 0.000 0.902 102 S HN 0.833 nan 8.310 nan 0.000 0.440 103 A N 1.458 124.131 122.820 -0.245 0.000 1.883 103 A HA -0.159 4.168 4.320 0.012 0.000 0.217 103 A C 2.144 179.474 177.584 -0.424 0.000 1.186 103 A CA 2.077 53.934 52.037 -0.299 0.000 0.624 103 A CB -0.699 18.076 19.000 -0.374 0.000 0.822 103 A HN 0.453 nan 8.150 nan 0.000 0.444 104 M N -0.582 118.663 119.600 -0.591 0.000 2.065 104 M HA -0.131 4.356 4.480 0.012 0.000 0.259 104 M C 1.966 177.948 176.300 -0.530 0.000 1.069 104 M CA 1.956 56.840 55.300 -0.695 0.000 1.110 104 M CB -0.532 31.465 32.600 -1.004 0.000 1.328 104 M HN 0.342 nan 8.290 nan 0.000 0.405 105 M N -1.147 118.220 119.600 -0.389 0.000 2.159 105 M HA -0.211 4.276 4.480 0.012 0.000 0.263 105 M C 2.456 178.612 176.300 -0.239 0.000 1.063 105 M CA 1.808 56.954 55.300 -0.258 0.000 1.110 105 M CB -1.901 30.607 32.600 -0.154 0.000 1.374 105 M HN 0.553 nan 8.290 nan 0.000 0.411 106 H N 0.439 119.314 119.070 -0.325 0.000 2.357 106 H HA -0.050 4.513 4.556 0.012 0.000 0.301 106 H C 1.874 176.927 175.328 -0.459 0.000 1.082 106 H CA 1.751 57.611 56.048 -0.313 0.000 1.342 106 H CB 0.270 29.873 29.762 -0.266 0.000 1.389 106 H HN 0.298 nan 8.280 nan 0.000 0.511 107 A N 1.450 123.767 122.820 -0.839 0.000 1.908 107 A HA -0.116 4.211 4.320 0.012 0.000 0.218 107 A C 2.693 179.701 177.584 -0.961 0.000 1.181 107 A CA 1.369 52.542 52.037 -1.440 0.000 0.627 107 A CB -0.834 17.288 19.000 -1.464 0.000 0.818 107 A HN 0.458 nan 8.150 nan 0.000 0.445 108 L N -1.108 119.763 121.223 -0.587 0.000 2.395 108 L HA -0.042 4.306 4.340 0.012 0.000 0.218 108 L C 3.019 179.729 176.870 -0.268 0.000 1.130 108 L CA 0.945 55.571 54.840 -0.356 0.000 0.826 108 L CB -0.634 41.268 42.059 -0.263 0.000 0.941 108 L HN 0.635 nan 8.230 nan 0.000 0.451 109 E N 0.248 120.266 120.200 -0.302 0.000 2.028 109 E HA -0.130 4.227 4.350 0.012 0.000 0.190 109 E C 2.210 178.692 176.600 -0.196 0.000 0.984 109 E CA 1.579 57.854 56.400 -0.208 0.000 0.800 109 E CB -0.918 28.678 29.700 -0.173 0.000 0.758 109 E HN 0.201 nan 8.360 nan 0.000 0.448 110 V N 1.045 120.782 119.914 -0.295 0.000 2.287 110 V HA -0.256 3.871 4.120 0.012 0.000 0.248 110 V C 2.779 178.832 176.094 -0.068 0.000 1.053 110 V CA 1.928 64.127 62.300 -0.169 0.000 1.027 110 V CB -0.511 31.210 31.823 -0.169 0.000 0.646 110 V HN 0.544 nan 8.190 nan 0.000 0.447 111 L N 0.091 121.255 121.223 -0.098 0.000 2.362 111 L HA -0.060 4.287 4.340 0.012 0.000 0.219 111 L C 1.504 178.355 176.870 -0.031 0.000 1.134 111 L CA 1.054 55.880 54.840 -0.023 0.000 0.807 111 L CB -0.400 41.639 42.059 -0.034 0.000 0.927 111 L HN 0.417 nan 8.230 nan 0.000 0.447 112 N N -1.015 117.651 118.700 -0.058 0.000 2.275 112 N HA 0.140 4.888 4.740 0.012 0.000 0.236 112 N C 0.045 175.536 175.510 -0.031 0.000 1.154 112 N CA -0.009 53.017 53.050 -0.041 0.000 0.866 112 N CB 0.867 39.323 38.487 -0.051 0.000 1.093 112 N HN 0.105 nan 8.380 nan 0.000 0.515 113 S N 0.000 115.685 115.700 -0.026 0.000 2.498 113 S HA 0.000 4.477 4.470 0.012 0.000 0.327 113 S CA 0.000 58.191 58.200 -0.016 0.000 1.107 113 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 113 S HN 0.000 nan 8.310 nan 0.000 0.517