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 3g8t_1_A DATA FIRST_RESID 7 DATA SEQUENCE RPNHTIYINN LNEKIKKDEL KKSLHAIFSR FGQILDILVS RSLKMRGQAF DATA SEQUENCE VIFKEVSSAT NALRSMQGFP FYDKPMRIQY AKTDSDIIAK 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.083 176.300 -0.362 0.000 0.893 7 R CA 0.000 56.019 56.100 -0.135 0.000 0.921 7 R CB 0.000 nan 30.300 nan 0.000 0.687 8 P HA 0.607 nan 4.420 nan 0.000 0.281 8 P C -1.257 175.666 177.300 -0.629 0.000 1.264 8 P CA -0.449 61.915 63.100 -1.226 0.000 0.824 8 P CB 1.449 32.662 31.700 -0.811 0.000 1.092 9 N N -1.335 117.072 118.700 -0.487 0.000 2.598 9 N HA 0.122 4.862 4.740 -0.000 0.000 0.263 9 N C 0.677 176.234 175.510 0.078 0.000 1.254 9 N CA -0.341 52.678 53.050 -0.053 0.000 0.863 9 N CB 0.789 39.347 38.487 0.119 0.000 1.586 9 N HN 0.293 nan 8.380 nan 0.000 0.491 10 H N -0.019 119.115 119.070 0.107 0.000 2.390 10 H HA -0.013 4.542 4.556 -0.000 0.000 0.298 10 H C 0.184 175.663 175.328 0.251 0.000 1.106 10 H CA 1.667 57.813 56.048 0.163 0.000 1.297 10 H CB 0.160 29.996 29.762 0.123 0.000 1.375 10 H HN 0.326 nan 8.280 nan 0.000 0.509 11 T N 2.306 117.073 114.554 0.355 0.000 2.799 11 T HA 0.438 4.788 4.350 -0.000 0.000 0.286 11 T C 0.330 175.219 174.700 0.316 0.000 0.973 11 T CA -0.647 61.642 62.100 0.314 0.000 1.035 11 T CB 0.972 70.014 68.868 0.290 0.000 0.932 11 T HN 0.211 nan 8.240 nan 0.000 0.469 12 I N 0.571 121.283 120.570 0.237 0.000 2.412 12 I HA 0.590 4.760 4.170 -0.000 0.000 0.296 12 I C -0.854 175.265 176.117 0.003 0.000 0.987 12 I CA -1.389 59.981 61.300 0.116 0.000 1.180 12 I CB 1.105 39.117 38.000 0.019 0.000 1.340 12 I HN 0.527 nan 8.210 nan 0.000 0.455 13 Y N 6.870 127.073 120.300 -0.162 0.000 2.367 13 Y HA 0.679 5.229 4.550 -0.000 0.000 0.342 13 Y C -0.814 174.902 175.900 -0.306 0.000 0.979 13 Y CA -0.563 57.318 58.100 -0.366 0.000 1.161 13 Y CB 0.839 39.140 38.460 -0.265 0.000 1.155 13 Y HN 0.522 nan 8.280 nan 0.000 0.503 14 I N 7.985 128.067 120.570 -0.813 0.000 2.412 14 I HA 0.369 4.539 4.170 -0.000 0.000 0.296 14 I C -0.533 175.136 176.117 -0.745 0.000 0.987 14 I CA -0.686 60.266 61.300 -0.580 0.000 1.180 14 I CB 1.397 39.164 38.000 -0.389 0.000 1.340 14 I HN 0.719 nan 8.210 nan 0.000 0.455 15 N N 4.166 122.611 118.700 -0.425 0.000 3.229 15 N HA 0.293 5.033 4.740 -0.000 0.000 0.315 15 N C -0.158 175.306 175.510 -0.077 0.000 1.520 15 N CA -0.689 52.200 53.050 -0.267 0.000 0.769 15 N CB 0.817 39.196 38.487 -0.179 0.000 1.766 15 N HN 0.552 nan 8.380 nan 0.000 0.618 16 N N -0.928 117.759 118.700 -0.021 0.000 2.754 16 N HA -0.140 4.600 4.740 -0.000 0.000 0.248 16 N C -1.310 174.236 175.510 0.060 0.000 1.093 16 N CA 0.377 53.441 53.050 0.025 0.000 0.699 16 N CB -1.540 36.968 38.487 0.035 0.000 1.016 16 N HN 0.556 nan 8.380 nan 0.000 0.552 17 L N 0.231 121.487 121.223 0.055 0.000 2.357 17 L HA 0.329 4.669 4.340 -0.000 0.000 0.273 17 L C 1.158 178.069 176.870 0.068 0.000 1.080 17 L CA -0.863 54.051 54.840 0.123 0.000 0.803 17 L CB 0.632 42.772 42.059 0.135 0.000 1.174 17 L HN 0.102 nan 8.230 nan 0.000 0.443 18 N N 1.571 120.310 118.700 0.064 0.000 2.429 18 N HA -0.060 4.680 4.740 -0.000 0.000 0.271 18 N C 0.687 176.148 175.510 -0.081 0.000 1.272 18 N CA 0.438 53.473 53.050 -0.026 0.000 0.921 18 N CB 0.635 39.079 38.487 -0.073 0.000 1.128 18 N HN 0.561 nan 8.380 nan 0.000 0.481 19 E N 1.469 121.637 120.200 -0.053 0.000 2.347 19 E HA -0.102 4.248 4.350 -0.000 0.000 0.196 19 E C 0.844 177.396 176.600 -0.081 0.000 1.008 19 E CA 0.600 56.968 56.400 -0.053 0.000 0.852 19 E CB 0.284 29.968 29.700 -0.026 0.000 0.783 19 E HN 0.359 nan 8.360 nan 0.000 0.505 20 K N 0.176 120.511 120.400 -0.107 0.000 2.525 20 K HA 0.045 4.364 4.320 -0.000 0.000 0.192 20 K C 0.291 176.788 176.600 -0.172 0.000 1.029 20 K CA 0.266 56.484 56.287 -0.116 0.000 1.029 20 K CB -0.252 32.188 32.500 -0.100 0.000 0.814 20 K HN 0.048 nan 8.250 nan 0.000 0.503 21 I N 2.287 122.707 120.570 -0.251 0.000 2.353 21 I HA 0.156 4.326 4.170 -0.000 0.000 0.293 21 I C 0.317 176.326 176.117 -0.181 0.000 0.992 21 I CA -0.844 60.260 61.300 -0.327 0.000 1.268 21 I CB 1.408 38.981 38.000 -0.712 0.000 1.387 21 I HN 0.096 nan 8.210 nan 0.000 0.478 22 K N 6.043 126.368 120.400 -0.126 0.000 2.382 22 K HA 0.122 4.442 4.320 -0.000 0.000 0.275 22 K C 0.960 177.538 176.600 -0.037 0.000 1.009 22 K CA -0.708 55.541 56.287 -0.064 0.000 0.970 22 K CB 0.885 33.359 32.500 -0.042 0.000 0.934 22 K HN 0.433 nan 8.250 nan 0.000 0.479 23 K N 2.028 122.419 120.400 -0.015 0.000 2.066 23 K HA -0.323 3.997 4.320 -0.000 0.000 0.221 23 K C 1.237 177.852 176.600 0.024 0.000 1.056 23 K CA 2.390 58.682 56.287 0.008 0.000 0.950 23 K CB -0.214 32.293 32.500 0.011 0.000 0.726 23 K HN 0.779 nan 8.250 nan 0.000 0.456 24 D N 0.238 120.650 120.400 0.020 0.000 2.149 24 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 24 D C 1.913 178.243 176.300 0.051 0.000 0.972 24 D CA 0.861 54.879 54.000 0.031 0.000 0.835 24 D CB 0.072 40.884 40.800 0.020 0.000 0.966 24 D HN 0.408 nan 8.370 nan 0.000 0.476 25 E N -0.045 120.181 120.200 0.043 0.000 2.051 25 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 25 E C 2.319 179.004 176.600 0.141 0.000 0.991 25 E CA 0.544 56.989 56.400 0.075 0.000 0.799 25 E CB -0.086 29.636 29.700 0.037 0.000 0.748 25 E HN 0.132 nan 8.360 nan 0.000 0.449 26 L N 1.618 122.905 121.223 0.108 0.000 2.046 26 L HA -0.163 4.176 4.340 -0.000 0.000 0.208 26 L C 2.397 179.415 176.870 0.246 0.000 1.077 26 L CA 1.872 56.835 54.840 0.205 0.000 0.747 26 L CB -0.350 41.775 42.059 0.111 0.000 0.896 26 L HN -0.008 nan 8.230 nan 0.000 0.432 27 K N -0.917 119.574 120.400 0.151 0.000 2.209 27 K HA -0.176 4.144 4.320 -0.000 0.000 0.204 27 K C 1.964 178.662 176.600 0.162 0.000 1.048 27 K CA 1.317 57.683 56.287 0.130 0.000 0.940 27 K CB 0.081 32.629 32.500 0.080 0.000 0.729 27 K HN 0.329 nan 8.250 nan 0.000 0.451 28 K N -0.850 119.649 120.400 0.165 0.000 2.202 28 K HA 0.073 4.393 4.320 -0.000 0.000 0.201 28 K C 2.060 178.807 176.600 0.245 0.000 1.051 28 K CA 0.697 57.082 56.287 0.163 0.000 0.977 28 K CB 0.285 32.843 32.500 0.098 0.000 0.792 28 K HN -0.048 nan 8.250 nan 0.000 0.469 29 S N 1.706 117.589 115.700 0.305 0.000 2.423 29 S HA -0.042 4.428 4.470 -0.000 0.000 0.231 29 S C 1.867 176.791 174.600 0.541 0.000 1.014 29 S CA 0.894 59.338 58.200 0.405 0.000 0.965 29 S CB -0.113 63.349 63.200 0.438 0.000 0.785 29 S HN 0.159 nan 8.310 nan 0.000 0.495 30 L N 0.460 121.975 121.223 0.485 0.000 2.005 30 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 30 L C 2.568 179.628 176.870 0.316 0.000 1.072 30 L CA 1.338 56.360 54.840 0.303 0.000 0.744 30 L CB -0.579 41.553 42.059 0.120 0.000 0.895 30 L HN 0.381 nan 8.230 nan 0.000 0.433 31 H N 0.210 119.383 119.070 0.173 0.000 2.457 31 H HA -0.171 4.385 4.556 -0.000 0.000 0.297 31 H C 2.049 177.473 175.328 0.159 0.000 1.092 31 H CA 1.433 57.564 56.048 0.138 0.000 1.309 31 H CB 0.313 30.123 29.762 0.080 0.000 1.382 31 H HN 0.370 nan 8.280 nan 0.000 0.535 32 A N 0.601 123.603 122.820 0.304 0.000 1.908 32 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 32 A C 2.638 180.291 177.584 0.117 0.000 1.181 32 A CA 1.687 53.848 52.037 0.207 0.000 0.627 32 A CB -0.524 18.587 19.000 0.186 0.000 0.818 32 A HN 0.435 nan 8.150 nan 0.000 0.445 33 I N -3.101 117.528 120.570 0.098 0.000 3.081 33 I HA 0.045 4.215 4.170 -0.000 0.000 0.274 33 I C 1.406 177.445 176.117 -0.130 0.000 1.178 33 I CA 0.474 61.713 61.300 -0.102 0.000 1.460 33 I CB -0.020 37.811 38.000 -0.281 0.000 1.137 33 I HN 0.211 nan 8.210 nan 0.000 0.443 34 F N 0.991 120.989 119.950 0.081 0.000 2.797 34 F HA -0.006 4.521 4.527 -0.000 0.000 0.302 34 F C 2.564 178.521 175.800 0.262 0.000 1.130 34 F CA 0.398 58.582 58.000 0.307 0.000 1.387 34 F CB -0.184 38.938 39.000 0.204 0.000 1.107 34 F HN 0.037 nan 8.300 nan 0.000 0.577 35 S N 0.700 116.493 115.700 0.154 0.000 2.453 35 S HA -0.191 4.279 4.470 -0.000 0.000 0.231 35 S C 1.980 176.617 174.600 0.062 0.000 1.005 35 S CA 0.743 58.980 58.200 0.062 0.000 0.949 35 S CB -0.476 62.755 63.200 0.051 0.000 0.774 35 S HN 0.532 nan 8.310 nan 0.000 0.510 36 R N 0.422 120.882 120.500 -0.066 0.000 2.115 36 R HA 0.193 4.533 4.340 -0.000 0.000 0.226 36 R C 1.436 177.593 176.300 -0.238 0.000 1.100 36 R CA 1.123 57.085 56.100 -0.230 0.000 0.980 36 R CB -1.059 28.974 30.300 -0.444 0.000 0.875 36 R HN 0.410 nan 8.270 nan 0.000 0.445 37 F N 0.827 120.781 119.950 0.006 0.000 2.407 37 F HA 0.277 4.804 4.527 -0.000 0.000 0.299 37 F C 1.363 177.150 175.800 -0.022 0.000 1.097 37 F CA 1.157 59.121 58.000 -0.060 0.000 1.422 37 F CB 0.007 38.904 39.000 -0.172 0.000 1.067 37 F HN 0.392 nan 8.300 nan 0.000 0.539 38 G N -0.764 108.212 108.800 0.294 0.000 2.320 38 G HA2 0.283 4.243 3.960 -0.000 0.000 0.297 38 G HA3 0.283 4.243 3.960 -0.000 0.000 0.297 38 G C -1.657 173.445 174.900 0.336 0.000 1.344 38 G CA -1.094 44.172 45.100 0.278 0.000 0.851 38 G HN 0.116 nan 8.290 nan 0.000 0.567 39 Q N -0.230 119.718 119.800 0.247 0.000 2.296 39 Q HA 0.602 4.942 4.340 -0.000 0.000 0.262 39 Q C -0.358 175.719 176.000 0.128 0.000 0.981 39 Q CA -0.292 55.610 55.803 0.166 0.000 0.905 39 Q CB 1.279 30.092 28.738 0.125 0.000 1.186 39 Q HN 0.451 nan 8.270 nan 0.000 0.399 40 I N 4.146 124.696 120.570 -0.033 0.000 2.365 40 I HA 0.019 4.189 4.170 -0.000 0.000 0.291 40 I C 0.863 176.952 176.117 -0.047 0.000 1.004 40 I CA -0.442 60.724 61.300 -0.225 0.000 1.311 40 I CB 0.938 38.665 38.000 -0.454 0.000 1.401 40 I HN 0.777 nan 8.210 nan 0.000 0.491 41 L N 3.708 124.895 121.223 -0.059 0.000 2.102 41 L HA 0.149 4.489 4.340 -0.000 0.000 0.202 41 L C 0.437 177.304 176.870 -0.005 0.000 1.076 41 L CA 1.103 55.939 54.840 -0.006 0.000 0.761 41 L CB -0.028 42.030 42.059 -0.002 0.000 0.921 41 L HN 0.653 nan 8.230 nan 0.000 0.444 42 D N -1.196 119.182 120.400 -0.036 0.000 2.769 42 D HA 0.350 4.990 4.640 -0.000 0.000 0.219 42 D C -1.386 174.892 176.300 -0.036 0.000 1.245 42 D CA -0.385 53.607 54.000 -0.014 0.000 0.801 42 D CB 2.257 43.052 40.800 -0.008 0.000 1.598 42 D HN -0.151 nan 8.370 nan 0.000 0.485 43 I N 2.906 123.474 120.570 -0.004 0.000 2.339 43 I HA 0.283 4.453 4.170 -0.000 0.000 0.290 43 I C -0.475 175.665 176.117 0.038 0.000 0.994 43 I CA -0.761 60.533 61.300 -0.009 0.000 1.191 43 I CB 1.398 39.391 38.000 -0.011 0.000 1.343 43 I HN 0.158 nan 8.210 nan 0.000 0.458 44 L N 8.071 129.346 121.223 0.087 0.000 2.262 44 L HA 0.479 4.819 4.340 -0.000 0.000 0.288 44 L C -0.394 176.571 176.870 0.158 0.000 1.035 44 L CA -0.275 54.631 54.840 0.110 0.000 0.820 44 L CB 1.427 43.537 42.059 0.085 0.000 1.204 44 L HN 0.254 nan 8.230 nan 0.000 0.424 45 V N 2.308 122.281 119.914 0.098 0.000 2.531 45 V HA 0.633 4.753 4.120 -0.000 0.000 0.301 45 V C -0.108 176.028 176.094 0.070 0.000 1.034 45 V CA -0.415 61.939 62.300 0.089 0.000 0.865 45 V CB 1.926 33.785 31.823 0.061 0.000 0.995 45 V HN 0.756 nan 8.190 nan 0.000 0.424 46 S N 3.454 119.201 115.700 0.078 0.000 2.766 46 S HA 0.763 5.233 4.470 -0.000 0.000 0.307 46 S C 0.273 174.899 174.600 0.042 0.000 1.121 46 S CA -0.525 57.709 58.200 0.056 0.000 0.980 46 S CB 1.938 65.177 63.200 0.064 0.000 1.159 46 S HN 0.725 nan 8.310 nan 0.000 0.546 47 R N 0.362 120.881 120.500 0.031 0.000 2.538 47 R HA 0.291 4.631 4.340 -0.000 0.000 0.372 47 R C 0.218 176.530 176.300 0.020 0.000 0.950 47 R CA 0.218 56.330 56.100 0.020 0.000 1.168 47 R CB 0.223 30.528 30.300 0.007 0.000 1.542 47 R HN 0.711 nan 8.270 nan 0.000 0.536 48 S N -0.465 115.251 115.700 0.027 0.000 2.598 48 S HA -0.065 4.405 4.470 -0.000 0.000 0.256 48 S C 1.260 175.877 174.600 0.028 0.000 1.350 48 S CA -0.361 57.855 58.200 0.026 0.000 0.984 48 S CB 0.512 63.730 63.200 0.030 0.000 0.930 48 S HN 0.208 nan 8.310 nan 0.000 0.577 49 L N 0.438 121.676 121.223 0.025 0.000 2.131 49 L HA 0.036 4.376 4.340 -0.000 0.000 0.210 49 L C 2.407 179.299 176.870 0.036 0.000 1.092 49 L CA 1.854 56.710 54.840 0.026 0.000 0.759 49 L CB -0.676 41.396 42.059 0.021 0.000 0.903 49 L HN 0.868 nan 8.230 nan 0.000 0.435 50 K N -1.801 118.625 120.400 0.043 0.000 2.262 50 K HA 0.037 4.357 4.320 -0.000 0.000 0.200 50 K C 1.111 177.762 176.600 0.084 0.000 1.049 50 K CA 0.648 56.970 56.287 0.058 0.000 0.979 50 K CB 0.211 32.742 32.500 0.053 0.000 0.773 50 K HN 0.254 nan 8.250 nan 0.000 0.474 51 M N 1.385 121.034 119.600 0.081 0.000 2.412 51 M HA 0.104 4.584 4.480 -0.000 0.000 0.315 51 M C -0.191 176.158 176.300 0.082 0.000 1.092 51 M CA -0.030 55.337 55.300 0.111 0.000 0.974 51 M CB 0.575 33.249 32.600 0.124 0.000 1.437 51 M HN 0.025 nan 8.290 nan 0.000 0.524 52 R N -0.504 120.028 120.500 0.053 0.000 2.560 52 R HA 0.559 4.899 4.340 -0.000 0.000 0.270 52 R C 0.905 177.215 176.300 0.017 0.000 1.074 52 R CA 0.669 56.786 56.100 0.030 0.000 1.140 52 R CB 0.115 30.426 30.300 0.018 0.000 1.073 52 R HN 0.262 nan 8.270 nan 0.000 0.527 53 G N 0.378 109.179 108.800 0.001 0.000 2.166 53 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.260 53 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.260 53 G C -0.331 174.536 174.900 -0.055 0.000 0.986 53 G CA 0.749 45.843 45.100 -0.009 0.000 0.683 53 G HN 0.671 nan 8.290 nan 0.000 0.527 54 Q N -0.978 118.773 119.800 -0.082 0.000 2.458 54 Q HA 0.843 5.183 4.340 -0.000 0.000 0.282 54 Q C -0.175 175.696 176.000 -0.215 0.000 1.106 54 Q CA -0.274 55.384 55.803 -0.241 0.000 0.814 54 Q CB 2.376 30.983 28.738 -0.219 0.000 1.425 54 Q HN 1.045 nan 8.270 nan 0.000 0.437 55 A N 0.689 123.251 122.820 -0.430 0.000 2.606 55 A HA 0.789 5.109 4.320 -0.000 0.000 0.293 55 A C -1.879 175.397 177.584 -0.514 0.000 1.082 55 A CA -0.558 51.308 52.037 -0.285 0.000 0.685 55 A CB 1.088 19.962 19.000 -0.211 0.000 1.284 55 A HN 0.603 nan 8.150 nan 0.000 0.408 56 F N 1.365 121.242 119.950 -0.121 0.000 2.686 56 F HA 0.351 4.878 4.527 -0.000 0.000 0.365 56 F C -0.054 175.659 175.800 -0.145 0.000 1.196 56 F CA -0.437 57.512 58.000 -0.085 0.000 1.198 56 F CB 1.773 40.768 39.000 -0.007 0.000 1.454 56 F HN 0.277 nan 8.300 nan 0.000 0.539 57 V N 4.526 124.344 119.914 -0.159 0.000 2.415 57 V HA 0.129 4.249 4.120 -0.000 0.000 0.267 57 V C 0.468 176.418 176.094 -0.240 0.000 1.042 57 V CA -0.061 62.043 62.300 -0.327 0.000 1.000 57 V CB 0.148 31.579 31.823 -0.653 0.000 1.015 57 V HN 0.395 nan 8.190 nan 0.000 0.478 58 I N 5.909 126.342 120.570 -0.229 0.000 2.336 58 I HA 0.451 4.621 4.170 -0.000 0.000 0.292 58 I C -0.401 175.579 176.117 -0.229 0.000 0.991 58 I CA -0.106 61.143 61.300 -0.084 0.000 1.227 58 I CB 0.982 38.982 38.000 -0.000 0.000 1.366 58 I HN 0.367 nan 8.210 nan 0.000 0.466 59 F N 4.613 124.620 119.950 0.095 0.000 2.458 59 F HA 0.352 4.879 4.527 -0.000 0.000 0.330 59 F C 1.396 177.289 175.800 0.155 0.000 1.082 59 F CA -0.647 57.417 58.000 0.105 0.000 0.995 59 F CB 1.536 40.598 39.000 0.104 0.000 1.170 59 F HN 0.420 nan 8.300 nan 0.000 0.478 60 K N 0.255 120.840 120.400 0.308 0.000 2.211 60 K HA -0.035 4.285 4.320 -0.000 0.000 0.203 60 K C -0.176 176.632 176.600 0.347 0.000 1.050 60 K CA 1.160 57.594 56.287 0.245 0.000 0.945 60 K CB 0.241 32.835 32.500 0.156 0.000 0.732 60 K HN 0.473 nan 8.250 nan 0.000 0.451 61 E N 0.424 120.807 120.200 0.305 0.000 2.187 61 E HA 0.064 4.414 4.350 -0.000 0.000 0.268 61 E C 0.752 177.387 176.600 0.060 0.000 0.896 61 E CA -0.275 56.230 56.400 0.174 0.000 0.766 61 E CB 2.156 31.919 29.700 0.104 0.000 1.142 61 E HN -0.184 nan 8.360 nan 0.000 0.408 62 V N 1.927 121.760 119.914 -0.135 0.000 2.515 62 V HA -0.243 3.877 4.120 -0.000 0.000 0.250 62 V C 2.377 178.403 176.094 -0.113 0.000 1.058 62 V CA 2.130 64.308 62.300 -0.204 0.000 1.064 62 V CB -0.403 31.205 31.823 -0.359 0.000 0.675 62 V HN 0.723 nan 8.190 nan 0.000 0.461 63 S N 0.371 116.020 115.700 -0.086 0.000 2.372 63 S HA -0.291 4.179 4.470 -0.000 0.000 0.227 63 S C 2.201 176.736 174.600 -0.108 0.000 1.044 63 S CA 2.499 60.659 58.200 -0.066 0.000 1.050 63 S CB -0.375 62.806 63.200 -0.033 0.000 0.901 63 S HN 0.639 nan 8.310 nan 0.000 0.447 64 S N 1.200 116.805 115.700 -0.159 0.000 2.383 64 S HA 0.097 4.567 4.470 -0.000 0.000 0.227 64 S C 2.228 176.388 174.600 -0.733 0.000 1.026 64 S CA 0.977 58.957 58.200 -0.366 0.000 0.981 64 S CB -0.671 62.312 63.200 -0.362 0.000 0.818 64 S HN 0.745 nan 8.310 nan 0.000 0.472 65 A N 1.441 123.942 122.820 -0.531 0.000 1.930 65 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 65 A C 2.302 179.779 177.584 -0.178 0.000 1.175 65 A CA 1.892 53.726 52.037 -0.339 0.000 0.627 65 A CB -1.187 17.854 19.000 0.069 0.000 0.815 65 A HN 0.484 nan 8.150 nan 0.000 0.443 66 T N 0.840 115.355 114.554 -0.064 0.000 2.737 66 T HA -0.125 4.225 4.350 -0.000 0.000 0.265 66 T C 1.812 176.426 174.700 -0.143 0.000 1.038 66 T CA 1.410 63.512 62.100 0.003 0.000 1.144 66 T CB -0.408 68.487 68.868 0.045 0.000 0.866 66 T HN 0.477 nan 8.240 nan 0.000 0.434 67 N N 1.682 120.274 118.700 -0.180 0.000 2.120 67 N HA -0.001 4.739 4.740 -0.000 0.000 0.188 67 N C 2.139 177.331 175.510 -0.531 0.000 1.024 67 N CA 1.330 54.282 53.050 -0.164 0.000 0.852 67 N CB -0.629 37.892 38.487 0.057 0.000 1.003 67 N HN 0.437 nan 8.380 nan 0.000 0.424 68 A N 1.263 123.488 122.820 -0.991 0.000 1.933 68 A HA -0.062 4.257 4.320 -0.000 0.000 0.218 68 A C 2.344 179.539 177.584 -0.648 0.000 1.175 68 A CA 0.847 51.998 52.037 -1.477 0.000 0.628 68 A CB -0.738 17.710 19.000 -0.921 0.000 0.814 68 A HN 0.281 nan 8.150 nan 0.000 0.444 69 L N -0.772 120.203 121.223 -0.412 0.000 1.994 69 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 69 L C 2.816 179.549 176.870 -0.228 0.000 1.071 69 L CA 1.502 56.161 54.840 -0.302 0.000 0.745 69 L CB -0.306 41.505 42.059 -0.413 0.000 0.892 69 L HN 0.343 nan 8.230 nan 0.000 0.431 70 R N -0.843 119.538 120.500 -0.199 0.000 2.083 70 R HA -0.149 4.191 4.340 -0.000 0.000 0.237 70 R C 2.268 178.512 176.300 -0.094 0.000 1.137 70 R CA 1.897 57.929 56.100 -0.114 0.000 0.951 70 R CB -0.455 29.802 30.300 -0.072 0.000 0.851 70 R HN 0.400 nan 8.270 nan 0.000 0.434 71 S N 0.121 115.746 115.700 -0.127 0.000 2.406 71 S HA 0.028 4.498 4.470 -0.000 0.000 0.224 71 S C 1.667 176.217 174.600 -0.084 0.000 1.030 71 S CA 0.835 59.006 58.200 -0.049 0.000 0.958 71 S CB 0.156 63.424 63.200 0.113 0.000 0.811 71 S HN 0.166 nan 8.310 nan 0.000 0.489 72 M N 1.062 120.546 119.600 -0.194 0.000 2.495 72 M HA 0.281 4.761 4.480 -0.000 0.000 0.237 72 M C 0.523 176.818 176.300 -0.009 0.000 1.131 72 M CA 0.041 55.229 55.300 -0.188 0.000 1.032 72 M CB -1.348 31.007 32.600 -0.409 0.000 1.513 72 M HN 0.178 nan 8.290 nan 0.000 0.488 73 Q N 1.300 121.087 119.800 -0.022 0.000 2.255 73 Q HA 0.352 4.692 4.340 -0.000 0.000 0.280 73 Q C 1.146 177.183 176.000 0.062 0.000 1.068 73 Q CA 1.577 57.386 55.803 0.010 0.000 0.911 73 Q CB 0.002 28.725 28.738 -0.025 0.000 1.157 73 Q HN 0.670 nan 8.270 nan 0.000 0.380 74 G N 3.630 112.478 108.800 0.080 0.000 2.179 74 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.260 74 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.260 74 G C -0.063 174.908 174.900 0.118 0.000 0.977 74 G CA -0.013 45.136 45.100 0.081 0.000 0.641 74 G HN 0.677 nan 8.290 nan 0.000 0.533 75 F N 2.951 122.905 119.950 0.007 0.000 2.578 75 F HA 0.482 5.009 4.527 -0.000 0.000 0.376 75 F C -1.609 174.232 175.800 0.069 0.000 1.085 75 F CA -1.449 56.562 58.000 0.018 0.000 1.260 75 F CB 0.828 39.816 39.000 -0.019 0.000 1.095 75 F HN -0.020 nan 8.300 nan 0.000 0.573 76 P HA 0.066 nan 4.420 nan 0.000 0.276 76 P C -1.280 175.869 177.300 -0.253 0.000 1.264 76 P CA 0.307 63.190 63.100 -0.362 0.000 0.769 76 P CB 0.156 31.622 31.700 -0.391 0.000 0.840 77 F N 5.325 125.212 119.950 -0.106 0.000 2.553 77 F HA 0.331 4.858 4.527 -0.000 0.000 0.335 77 F C -0.502 175.359 175.800 0.102 0.000 1.148 77 F CA -0.954 57.059 58.000 0.021 0.000 0.963 77 F CB 0.458 39.584 39.000 0.211 0.000 1.217 77 F HN 0.264 nan 8.300 nan 0.000 0.441 78 Y N 4.925 125.050 120.300 -0.292 0.000 3.078 78 Y HA -0.276 4.274 4.550 -0.000 0.000 0.202 78 Y C 0.786 176.618 175.900 -0.113 0.000 1.322 78 Y CA 1.075 59.028 58.100 -0.245 0.000 1.118 78 Y CB -1.920 36.346 38.460 -0.323 0.000 1.343 78 Y HN 0.742 nan 8.280 nan 0.000 0.499 79 D N -2.240 118.163 120.400 0.005 0.000 3.046 79 D HA -0.228 4.412 4.640 -0.000 0.000 0.210 79 D C 0.095 176.406 176.300 0.018 0.000 1.124 79 D CA 1.715 55.715 54.000 0.000 0.000 0.986 79 D CB -0.496 40.310 40.800 0.010 0.000 1.118 79 D HN 0.592 nan 8.370 nan 0.000 0.416 80 K N 0.331 120.764 120.400 0.055 0.000 2.463 80 K HA 0.339 4.659 4.320 -0.000 0.000 0.255 80 K C -2.683 173.977 176.600 0.099 0.000 0.942 80 K CA -1.810 54.520 56.287 0.072 0.000 0.814 80 K CB 2.699 35.252 32.500 0.089 0.000 1.122 80 K HN -0.127 nan 8.250 nan 0.000 0.425 81 P HA 0.012 nan 4.420 nan 0.000 0.268 81 P C -0.525 176.835 177.300 0.101 0.000 1.204 81 P CA 0.195 63.335 63.100 0.067 0.000 0.768 81 P CB 0.552 32.273 31.700 0.036 0.000 0.842 82 M N 2.892 122.573 119.600 0.134 0.000 2.250 82 M HA 0.279 4.759 4.480 -0.000 0.000 0.344 82 M C 0.955 177.289 176.300 0.057 0.000 1.150 82 M CA 0.205 55.571 55.300 0.111 0.000 1.147 82 M CB 0.917 33.600 32.600 0.138 0.000 1.498 82 M HN 0.202 nan 8.290 nan 0.000 0.461 83 R N 3.239 123.750 120.500 0.018 0.000 2.337 83 R HA 0.596 4.936 4.340 -0.000 0.000 0.319 83 R C -1.731 174.551 176.300 -0.031 0.000 0.954 83 R CA -0.335 55.767 56.100 0.004 0.000 0.840 83 R CB 0.723 31.034 30.300 0.019 0.000 1.164 83 R HN 0.726 nan 8.270 nan 0.000 0.472 84 I N 4.002 124.550 120.570 -0.037 0.000 2.362 84 I HA 0.296 4.466 4.170 -0.000 0.000 0.289 84 I C 0.022 176.085 176.117 -0.090 0.000 0.994 84 I CA -0.574 60.679 61.300 -0.079 0.000 1.158 84 I CB 2.016 39.960 38.000 -0.093 0.000 1.315 84 I HN 0.488 nan 8.210 nan 0.000 0.451 85 Q N 3.663 123.439 119.800 -0.041 0.000 2.712 85 Q HA 0.529 4.869 4.340 -0.000 0.000 0.267 85 Q C -1.450 174.475 176.000 -0.125 0.000 1.062 85 Q CA -0.920 54.846 55.803 -0.061 0.000 0.888 85 Q CB 2.007 30.791 28.738 0.076 0.000 1.374 85 Q HN 0.368 nan 8.270 nan 0.000 0.498 86 Y N 0.089 120.423 120.300 0.056 0.000 2.354 86 Y HA 0.437 4.987 4.550 -0.000 0.000 0.322 86 Y C 0.219 176.174 175.900 0.091 0.000 1.253 86 Y CA -0.707 57.431 58.100 0.064 0.000 1.272 86 Y CB 0.853 39.333 38.460 0.034 0.000 1.255 86 Y HN 0.608 nan 8.280 nan 0.000 0.500 87 A N 1.572 124.586 122.820 0.323 0.000 2.488 87 A HA 0.432 4.752 4.320 -0.000 0.000 0.249 87 A C 1.400 179.086 177.584 0.170 0.000 1.083 87 A CA 0.061 52.260 52.037 0.269 0.000 0.768 87 A CB -0.082 19.105 19.000 0.311 0.000 1.017 87 A HN 0.979 nan 8.150 nan 0.000 0.496 88 K N 1.651 122.112 120.400 0.101 0.000 2.103 88 K HA 0.037 4.357 4.320 -0.000 0.000 0.207 88 K C 0.990 177.621 176.600 0.051 0.000 1.048 88 K CA 2.171 58.488 56.287 0.049 0.000 0.930 88 K CB -0.995 31.506 32.500 0.002 0.000 0.716 88 K HN 1.392 nan 8.250 nan 0.000 0.444 89 T N -1.970 112.622 114.554 0.064 0.000 2.906 89 T HA 0.499 4.849 4.350 -0.000 0.000 0.295 89 T C -1.132 173.608 174.700 0.066 0.000 1.075 89 T CA -0.876 61.253 62.100 0.048 0.000 1.005 89 T CB 1.655 70.536 68.868 0.021 0.000 1.136 89 T HN 0.164 nan 8.240 nan 0.000 0.498 90 D N 1.266 121.699 120.400 0.054 0.000 2.390 90 D HA 0.365 5.005 4.640 -0.000 0.000 0.236 90 D C 0.203 176.517 176.300 0.024 0.000 1.189 90 D CA 0.311 54.346 54.000 0.059 0.000 0.887 90 D CB 0.569 41.394 40.800 0.041 0.000 1.198 90 D HN 0.525 nan 8.370 nan 0.000 0.444 91 S N 0.321 116.031 115.700 0.016 0.000 2.654 91 S HA 0.133 4.603 4.470 -0.000 0.000 0.283 91 S C 0.658 175.232 174.600 -0.042 0.000 1.180 91 S CA -0.829 57.355 58.200 -0.027 0.000 1.021 91 S CB 1.325 64.514 63.200 -0.019 0.000 1.018 91 S HN 0.319 nan 8.310 nan 0.000 0.532 92 D N 1.339 121.707 120.400 -0.053 0.000 2.117 92 D HA -0.088 4.552 4.640 -0.000 0.000 0.197 92 D C 1.511 177.782 176.300 -0.048 0.000 0.987 92 D CA 0.933 54.904 54.000 -0.048 0.000 0.829 92 D CB -0.159 40.612 40.800 -0.048 0.000 0.961 92 D HN 0.475 nan 8.370 nan 0.000 0.460 93 I N 0.327 120.867 120.570 -0.049 0.000 3.083 93 I HA -0.168 4.002 4.170 -0.000 0.000 0.273 93 I C 1.091 177.166 176.117 -0.070 0.000 1.297 93 I CA 0.454 61.726 61.300 -0.048 0.000 1.452 93 I CB 0.217 38.195 38.000 -0.037 0.000 1.078 93 I HN -0.078 nan 8.210 nan 0.000 0.484 94 I N 0.050 120.565 120.570 -0.092 0.000 3.136 94 I HA 0.075 4.245 4.170 -0.000 0.000 0.262 94 I C 2.631 178.686 176.117 -0.105 0.000 1.132 94 I CA 1.132 62.339 61.300 -0.155 0.000 1.450 94 I CB -1.567 36.279 38.000 -0.258 0.000 1.315 94 I HN 0.113 nan 8.210 nan 0.000 0.460 95 A N 1.492 124.272 122.820 -0.067 0.000 1.933 95 A HA -0.085 4.234 4.320 -0.000 0.000 0.218 95 A C 1.758 179.321 177.584 -0.035 0.000 1.175 95 A CA 1.945 53.958 52.037 -0.041 0.000 0.628 95 A CB -0.800 18.183 19.000 -0.028 0.000 0.814 95 A HN 0.398 nan 8.150 nan 0.000 0.444 96 K N 0.000 120.378 120.400 -0.037 0.000 2.780 96 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 96 K CA 0.000 56.270 56.287 -0.029 0.000 0.838 96 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543