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 3g9c_1_C 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 0.000 176.026 176.300 -0.456 0.000 0.893 7 R CA 0.000 55.997 56.100 -0.172 0.000 0.921 7 R CB 0.000 nan 30.300 nan 0.000 0.687 8 P HA 0.493 nan 4.420 nan 0.000 0.282 8 P C -1.236 175.705 177.300 -0.598 0.000 1.249 8 P CA -0.443 61.955 63.100 -1.170 0.000 0.806 8 P CB 1.190 32.472 31.700 -0.696 0.000 0.984 9 N N 0.115 118.553 118.700 -0.437 0.000 2.284 9 N HA 0.153 4.893 4.740 -0.000 0.000 0.289 9 N C 0.652 176.207 175.510 0.076 0.000 1.179 9 N CA -0.424 52.607 53.050 -0.032 0.000 0.774 9 N CB 1.050 39.620 38.487 0.138 0.000 1.548 9 N HN 0.294 nan 8.380 nan 0.000 0.473 10 H N -0.162 118.979 119.070 0.118 0.000 2.421 10 H HA 0.023 4.579 4.556 -0.000 0.000 0.298 10 H C 0.158 175.640 175.328 0.257 0.000 1.087 10 H CA 1.412 57.561 56.048 0.168 0.000 1.330 10 H CB 0.218 30.054 29.762 0.123 0.000 1.388 10 H HN 0.335 nan 8.280 nan 0.000 0.526 11 T N 1.800 116.563 114.554 0.348 0.000 2.867 11 T HA 0.489 4.839 4.350 -0.000 0.000 0.282 11 T C 0.254 175.138 174.700 0.306 0.000 1.000 11 T CA -0.772 61.510 62.100 0.302 0.000 1.042 11 T CB 1.464 70.491 68.868 0.265 0.000 0.973 11 T HN 0.196 nan 8.240 nan 0.000 0.465 12 I N 0.082 120.785 120.570 0.221 0.000 2.441 12 I HA 0.610 4.780 4.170 -0.000 0.000 0.295 12 I C -0.988 175.128 176.117 -0.001 0.000 0.994 12 I CA -1.450 59.912 61.300 0.103 0.000 1.144 12 I CB 1.272 39.277 38.000 0.008 0.000 1.314 12 I HN 0.550 nan 8.210 nan 0.000 0.445 13 Y N 6.822 127.031 120.300 -0.152 0.000 2.367 13 Y HA 0.690 5.240 4.550 -0.000 0.000 0.342 13 Y C -0.935 174.777 175.900 -0.313 0.000 0.979 13 Y CA -0.657 57.230 58.100 -0.356 0.000 1.161 13 Y CB 0.857 39.176 38.460 -0.235 0.000 1.155 13 Y HN 0.527 nan 8.280 nan 0.000 0.503 14 I N 8.291 128.296 120.570 -0.941 0.000 2.378 14 I HA 0.343 4.513 4.170 -0.000 0.000 0.291 14 I C -0.604 174.989 176.117 -0.873 0.000 0.992 14 I CA -0.634 60.242 61.300 -0.705 0.000 1.154 14 I CB 1.172 38.914 38.000 -0.430 0.000 1.315 14 I HN 0.717 nan 8.210 nan 0.000 0.448 15 N N 4.271 122.610 118.700 -0.602 0.000 3.167 15 N HA 0.353 5.093 4.740 -0.000 0.000 0.323 15 N C -0.066 175.370 175.510 -0.123 0.000 1.478 15 N CA -0.834 52.001 53.050 -0.358 0.000 0.753 15 N CB 0.707 39.035 38.487 -0.265 0.000 1.721 15 N HN 0.537 nan 8.380 nan 0.000 0.618 16 N N -1.582 117.093 118.700 -0.042 0.000 2.776 16 N HA -0.142 4.598 4.740 -0.000 0.000 0.249 16 N C -1.438 174.101 175.510 0.048 0.000 1.111 16 N CA 0.439 53.496 53.050 0.012 0.000 0.711 16 N CB -1.612 36.887 38.487 0.020 0.000 1.065 16 N HN 0.563 nan 8.380 nan 0.000 0.556 17 L N 0.054 121.305 121.223 0.047 0.000 2.375 17 L HA 0.345 4.685 4.340 -0.000 0.000 0.271 17 L C 1.067 177.986 176.870 0.082 0.000 1.107 17 L CA -0.848 54.062 54.840 0.118 0.000 0.806 17 L CB 0.606 42.739 42.059 0.124 0.000 1.146 17 L HN 0.171 nan 8.230 nan 0.000 0.447 18 N N 1.354 120.111 118.700 0.095 0.000 2.452 18 N HA -0.035 4.705 4.740 -0.000 0.000 0.266 18 N C 0.568 176.057 175.510 -0.035 0.000 1.209 18 N CA 0.384 53.445 53.050 0.018 0.000 0.929 18 N CB 0.808 39.295 38.487 -0.000 0.000 1.063 18 N HN 0.547 nan 8.380 nan 0.000 0.472 19 E N 1.492 121.676 120.200 -0.026 0.000 2.358 19 E HA -0.082 4.268 4.350 -0.000 0.000 0.195 19 E C 1.089 177.655 176.600 -0.058 0.000 1.010 19 E CA 0.493 56.875 56.400 -0.030 0.000 0.856 19 E CB 0.337 30.031 29.700 -0.009 0.000 0.795 19 E HN 0.412 nan 8.360 nan 0.000 0.504 20 K N 0.139 120.492 120.400 -0.080 0.000 2.283 20 K HA -0.018 4.302 4.320 -0.000 0.000 0.202 20 K C 0.650 177.168 176.600 -0.137 0.000 1.048 20 K CA 0.449 56.681 56.287 -0.091 0.000 0.948 20 K CB -0.311 32.139 32.500 -0.083 0.000 0.742 20 K HN 0.080 nan 8.250 nan 0.000 0.458 21 I N 2.560 122.998 120.570 -0.219 0.000 2.416 21 I HA 0.075 4.245 4.170 -0.000 0.000 0.288 21 I C 0.679 176.702 176.117 -0.157 0.000 1.051 21 I CA -0.330 60.794 61.300 -0.292 0.000 1.375 21 I CB 0.754 38.370 38.000 -0.640 0.000 1.407 21 I HN 0.194 nan 8.210 nan 0.000 0.516 22 K N 6.281 126.615 120.400 -0.109 0.000 2.230 22 K HA 0.120 4.440 4.320 -0.000 0.000 0.253 22 K C 0.959 177.543 176.600 -0.026 0.000 1.008 22 K CA -0.702 55.554 56.287 -0.052 0.000 0.910 22 K CB 0.780 33.259 32.500 -0.035 0.000 0.994 22 K HN 0.402 nan 8.250 nan 0.000 0.495 23 K N 0.928 121.325 120.400 -0.004 0.000 2.020 23 K HA -0.257 4.063 4.320 -0.000 0.000 0.212 23 K C 1.313 177.932 176.600 0.031 0.000 1.050 23 K CA 2.173 58.470 56.287 0.017 0.000 0.929 23 K CB -0.290 32.220 32.500 0.018 0.000 0.714 23 K HN 0.743 nan 8.250 nan 0.000 0.443 24 D N 0.358 120.773 120.400 0.025 0.000 2.194 24 D HA -0.111 4.529 4.640 -0.000 0.000 0.204 24 D C 1.804 178.138 176.300 0.056 0.000 0.964 24 D CA 0.626 54.647 54.000 0.036 0.000 0.846 24 D CB 0.191 41.005 40.800 0.022 0.000 0.962 24 D HN 0.362 nan 8.370 nan 0.000 0.490 25 E N -0.120 120.108 120.200 0.047 0.000 2.106 25 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 25 E C 2.198 178.885 176.600 0.146 0.000 0.984 25 E CA 0.453 56.897 56.400 0.073 0.000 0.806 25 E CB 0.037 29.749 29.700 0.020 0.000 0.750 25 E HN 0.136 nan 8.360 nan 0.000 0.458 26 L N 1.447 122.743 121.223 0.121 0.000 2.072 26 L HA -0.114 4.226 4.340 -0.000 0.000 0.205 26 L C 2.373 179.399 176.870 0.260 0.000 1.079 26 L CA 1.722 56.704 54.840 0.238 0.000 0.752 26 L CB -0.342 41.807 42.059 0.150 0.000 0.906 26 L HN -0.038 nan 8.230 nan 0.000 0.436 27 K N -0.554 119.941 120.400 0.158 0.000 2.063 27 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 27 K C 2.033 178.733 176.600 0.166 0.000 1.048 27 K CA 1.717 58.083 56.287 0.131 0.000 0.928 27 K CB 0.016 32.563 32.500 0.079 0.000 0.713 27 K HN 0.306 nan 8.250 nan 0.000 0.442 28 K N -0.463 120.036 120.400 0.164 0.000 2.186 28 K HA 0.035 4.355 4.320 -0.000 0.000 0.202 28 K C 2.130 178.878 176.600 0.247 0.000 1.052 28 K CA 0.988 57.372 56.287 0.162 0.000 0.965 28 K CB 0.203 32.762 32.500 0.098 0.000 0.746 28 K HN 0.009 nan 8.250 nan 0.000 0.457 29 S N 1.637 117.526 115.700 0.316 0.000 2.383 29 S HA -0.043 4.427 4.470 -0.000 0.000 0.227 29 S C 1.884 176.767 174.600 0.472 0.000 1.026 29 S CA 0.949 59.405 58.200 0.426 0.000 0.981 29 S CB -0.127 63.414 63.200 0.568 0.000 0.818 29 S HN 0.171 nan 8.310 nan 0.000 0.472 30 L N 0.469 121.931 121.223 0.399 0.000 2.156 30 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 30 L C 2.519 179.561 176.870 0.287 0.000 1.095 30 L CA 1.063 56.032 54.840 0.215 0.000 0.770 30 L CB -0.482 41.621 42.059 0.074 0.000 0.914 30 L HN 0.401 nan 8.230 nan 0.000 0.439 31 H N 0.185 119.355 119.070 0.166 0.000 2.491 31 H HA -0.049 4.507 4.556 -0.000 0.000 0.290 31 H C 2.052 177.464 175.328 0.139 0.000 1.050 31 H CA 1.173 57.303 56.048 0.136 0.000 1.309 31 H CB 0.462 30.274 29.762 0.082 0.000 1.392 31 H HN 0.329 nan 8.280 nan 0.000 0.554 32 A N 0.453 123.429 122.820 0.259 0.000 1.969 32 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 32 A C 2.459 180.081 177.584 0.064 0.000 1.169 32 A CA 1.268 53.405 52.037 0.167 0.000 0.635 32 A CB -0.321 18.778 19.000 0.165 0.000 0.810 32 A HN 0.416 nan 8.150 nan 0.000 0.445 33 I N -3.427 117.165 120.570 0.036 0.000 3.039 33 I HA 0.086 4.256 4.170 -0.000 0.000 0.270 33 I C 1.359 177.365 176.117 -0.185 0.000 1.150 33 I CA 0.419 61.624 61.300 -0.159 0.000 1.448 33 I CB -0.149 37.649 38.000 -0.337 0.000 1.197 33 I HN 0.155 nan 8.210 nan 0.000 0.450 34 F N 1.694 121.675 119.950 0.052 0.000 2.816 34 F HA -0.025 4.502 4.527 0.000 0.000 0.302 34 F C 2.503 178.415 175.800 0.188 0.000 1.178 34 F CA 0.516 58.693 58.000 0.294 0.000 1.421 34 F CB -0.387 38.750 39.000 0.228 0.000 1.114 34 F HN 0.083 nan 8.300 nan 0.000 0.573 35 S N 0.371 116.113 115.700 0.070 0.000 2.489 35 S HA -0.141 4.329 4.470 -0.000 0.000 0.228 35 S C 1.967 176.550 174.600 -0.028 0.000 0.995 35 S CA 0.396 58.593 58.200 -0.005 0.000 0.934 35 S CB -0.396 62.787 63.200 -0.027 0.000 0.771 35 S HN 0.564 nan 8.310 nan 0.000 0.522 36 R N 0.120 120.497 120.500 -0.205 0.000 2.153 36 R HA 0.229 4.569 4.340 -0.000 0.000 0.218 36 R C 1.368 177.472 176.300 -0.327 0.000 1.072 36 R CA 0.903 56.797 56.100 -0.344 0.000 0.990 36 R CB -0.863 29.105 30.300 -0.553 0.000 0.889 36 R HN 0.417 nan 8.270 nan 0.000 0.452 37 F N 0.964 120.914 119.950 0.000 0.000 2.234 37 F HA 0.319 4.846 4.527 -0.000 0.000 0.296 37 F C 1.422 177.220 175.800 -0.003 0.000 1.089 37 F CA 1.025 59.000 58.000 -0.042 0.000 1.343 37 F CB -0.144 38.785 39.000 -0.119 0.000 1.040 37 F HN 0.334 nan 8.300 nan 0.000 0.498 38 G N -0.900 108.073 108.800 0.288 0.000 2.322 38 G HA2 0.338 4.298 3.960 -0.000 0.000 0.295 38 G HA3 0.338 4.298 3.960 -0.000 0.000 0.295 38 G C -1.697 173.376 174.900 0.287 0.000 1.369 38 G CA -1.082 44.168 45.100 0.251 0.000 0.821 38 G HN 0.099 nan 8.290 nan 0.000 0.536 39 Q N 0.001 119.930 119.800 0.215 0.000 2.293 39 Q HA 0.532 4.872 4.340 -0.000 0.000 0.263 39 Q C -0.317 175.766 176.000 0.137 0.000 1.002 39 Q CA -0.213 55.682 55.803 0.153 0.000 0.910 39 Q CB 1.078 29.886 28.738 0.117 0.000 1.185 39 Q HN 0.428 nan 8.270 nan 0.000 0.401 40 I N 4.006 124.589 120.570 0.020 0.000 2.441 40 I HA -0.021 4.149 4.170 -0.000 0.000 0.287 40 I C 0.919 177.028 176.117 -0.013 0.000 1.049 40 I CA -0.336 60.882 61.300 -0.138 0.000 1.381 40 I CB 0.761 38.576 38.000 -0.308 0.000 1.409 40 I HN 0.760 nan 8.210 nan 0.000 0.523 41 L N 3.674 124.868 121.223 -0.048 0.000 2.084 41 L HA 0.183 4.523 4.340 -0.000 0.000 0.202 41 L C 0.544 177.414 176.870 0.000 0.000 1.074 41 L CA 1.106 55.945 54.840 -0.002 0.000 0.757 41 L CB -0.006 42.052 42.059 -0.002 0.000 0.918 41 L HN 0.666 nan 8.230 nan 0.000 0.444 42 D N -1.377 119.003 120.400 -0.033 0.000 2.706 42 D HA 0.377 5.017 4.640 -0.000 0.000 0.225 42 D C -1.494 174.784 176.300 -0.037 0.000 1.241 42 D CA -0.421 53.572 54.000 -0.012 0.000 0.784 42 D CB 2.452 43.248 40.800 -0.006 0.000 1.521 42 D HN -0.156 nan 8.370 nan 0.000 0.461 43 I N 2.539 123.107 120.570 -0.004 0.000 2.382 43 I HA 0.284 4.454 4.170 -0.000 0.000 0.286 43 I C -0.560 175.579 176.117 0.036 0.000 1.002 43 I CA -0.720 60.574 61.300 -0.009 0.000 1.135 43 I CB 1.552 39.546 38.000 -0.010 0.000 1.288 43 I HN 0.132 nan 8.210 nan 0.000 0.448 44 L N 7.929 129.202 121.223 0.082 0.000 2.257 44 L HA 0.492 4.832 4.340 -0.000 0.000 0.290 44 L C -0.350 176.616 176.870 0.160 0.000 1.044 44 L CA -0.239 54.668 54.840 0.111 0.000 0.810 44 L CB 1.347 43.466 42.059 0.101 0.000 1.193 44 L HN 0.270 nan 8.230 nan 0.000 0.425 45 V N 2.139 122.115 119.914 0.104 0.000 2.588 45 V HA 0.726 4.846 4.120 -0.000 0.000 0.304 45 V C -0.265 175.878 176.094 0.081 0.000 1.042 45 V CA -0.478 61.880 62.300 0.097 0.000 0.877 45 V CB 2.001 33.865 31.823 0.068 0.000 0.996 45 V HN 0.719 nan 8.190 nan 0.000 0.425 46 S N 3.114 118.868 115.700 0.089 0.000 2.599 46 S HA 0.694 5.164 4.470 -0.000 0.000 0.287 46 S C 0.014 174.648 174.600 0.055 0.000 1.105 46 S CA -0.645 57.595 58.200 0.066 0.000 0.899 46 S CB 2.155 65.399 63.200 0.073 0.000 1.100 46 S HN 0.717 nan 8.310 nan 0.000 0.482 47 R N 1.382 121.905 120.500 0.038 0.000 2.472 47 R HA 0.305 4.645 4.340 -0.000 0.000 0.279 47 R C 0.328 176.645 176.300 0.028 0.000 0.953 47 R CA 0.153 56.270 56.100 0.028 0.000 1.088 47 R CB 0.124 30.433 30.300 0.015 0.000 1.197 47 R HN 0.706 nan 8.270 nan 0.000 0.536 48 S N -0.614 115.108 115.700 0.036 0.000 2.584 48 S HA -0.034 4.436 4.470 -0.000 0.000 0.270 48 S C 1.301 175.923 174.600 0.037 0.000 1.346 48 S CA -0.571 57.648 58.200 0.033 0.000 1.018 48 S CB 0.909 64.129 63.200 0.034 0.000 0.899 48 S HN 0.246 nan 8.310 nan 0.000 0.542 49 L N 1.082 122.323 121.223 0.031 0.000 2.137 49 L HA -0.122 4.218 4.340 -0.000 0.000 0.213 49 L C 2.397 179.293 176.870 0.043 0.000 1.085 49 L CA 1.959 56.818 54.840 0.032 0.000 0.760 49 L CB -0.488 41.586 42.059 0.025 0.000 0.893 49 L HN 0.909 nan 8.230 nan 0.000 0.434 50 K N -2.043 118.387 120.400 0.049 0.000 2.314 50 K HA 0.046 4.366 4.320 -0.000 0.000 0.198 50 K C 1.093 177.750 176.600 0.095 0.000 1.045 50 K CA 0.558 56.882 56.287 0.063 0.000 0.988 50 K CB 0.246 32.778 32.500 0.053 0.000 0.783 50 K HN 0.268 nan 8.250 nan 0.000 0.484 51 M N 1.116 120.773 119.600 0.096 0.000 2.300 51 M HA 0.107 4.587 4.480 -0.000 0.000 0.313 51 M C -0.314 176.051 176.300 0.108 0.000 0.988 51 M CA -0.027 55.355 55.300 0.136 0.000 1.012 51 M CB 0.640 33.327 32.600 0.145 0.000 1.586 51 M HN -0.007 nan 8.290 nan 0.000 0.562 52 R N 0.301 120.845 120.500 0.073 0.000 2.543 52 R HA 0.482 4.822 4.340 -0.000 0.000 0.277 52 R C 0.792 177.117 176.300 0.042 0.000 1.074 52 R CA 0.752 56.881 56.100 0.049 0.000 1.076 52 R CB -0.080 30.240 30.300 0.034 0.000 0.993 52 R HN 0.301 nan 8.270 nan 0.000 0.459 53 G N 1.293 110.108 108.800 0.025 0.000 2.221 53 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.265 53 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.265 53 G C -0.456 174.424 174.900 -0.033 0.000 1.041 53 G CA 0.414 45.520 45.100 0.011 0.000 0.807 53 G HN 0.684 nan 8.290 nan 0.000 0.502 54 Q N -1.312 118.464 119.800 -0.041 0.000 2.416 54 Q HA 0.780 5.120 4.340 -0.000 0.000 0.281 54 Q C -0.365 175.544 176.000 -0.151 0.000 1.067 54 Q CA -0.226 55.479 55.803 -0.163 0.000 0.809 54 Q CB 2.456 31.172 28.738 -0.036 0.000 1.418 54 Q HN 1.123 nan 8.270 nan 0.000 0.411 55 A N 1.379 123.977 122.820 -0.370 0.000 2.549 55 A HA 0.802 5.122 4.320 -0.000 0.000 0.297 55 A C -1.839 175.463 177.584 -0.471 0.000 1.061 55 A CA -0.505 51.384 52.037 -0.247 0.000 0.690 55 A CB 0.977 19.862 19.000 -0.191 0.000 1.287 55 A HN 0.591 nan 8.150 nan 0.000 0.402 56 F N 1.889 121.788 119.950 -0.085 0.000 2.443 56 F HA 0.405 4.932 4.527 -0.000 0.000 0.369 56 F C -0.006 175.712 175.800 -0.136 0.000 1.090 56 F CA -0.532 57.431 58.000 -0.063 0.000 1.129 56 F CB 1.914 40.920 39.000 0.011 0.000 1.367 56 F HN 0.275 nan 8.300 nan 0.000 0.465 57 V N 5.100 124.928 119.914 -0.144 0.000 2.408 57 V HA 0.237 4.357 4.120 -0.000 0.000 0.267 57 V C 0.378 176.294 176.094 -0.297 0.000 1.047 57 V CA -0.412 61.686 62.300 -0.338 0.000 0.937 57 V CB 0.806 32.224 31.823 -0.675 0.000 0.999 57 V HN 0.455 nan 8.190 nan 0.000 0.472 58 I N 6.109 126.522 120.570 -0.263 0.000 2.297 58 I HA 0.374 4.544 4.170 -0.000 0.000 0.291 58 I C -0.393 175.588 176.117 -0.226 0.000 1.033 58 I CA -0.004 61.225 61.300 -0.119 0.000 1.253 58 I CB 0.510 38.495 38.000 -0.025 0.000 1.396 58 I HN 0.382 nan 8.210 nan 0.000 0.476 59 F N 5.216 125.217 119.950 0.085 0.000 2.399 59 F HA 0.310 4.837 4.527 -0.000 0.000 0.334 59 F C 1.493 177.382 175.800 0.148 0.000 1.097 59 F CA -0.504 57.556 58.000 0.100 0.000 1.076 59 F CB 1.202 40.258 39.000 0.094 0.000 1.162 59 F HN 0.402 nan 8.300 nan 0.000 0.495 60 K N 0.316 120.901 120.400 0.309 0.000 2.288 60 K HA -0.022 4.298 4.320 -0.000 0.000 0.201 60 K C -0.088 176.705 176.600 0.322 0.000 1.048 60 K CA 1.017 57.447 56.287 0.237 0.000 0.956 60 K CB 0.267 32.859 32.500 0.155 0.000 0.746 60 K HN 0.509 nan 8.250 nan 0.000 0.461 61 E N -0.063 120.316 120.200 0.298 0.000 2.227 61 E HA 0.078 4.428 4.350 -0.000 0.000 0.268 61 E C 0.746 177.386 176.600 0.066 0.000 0.907 61 E CA -0.318 56.190 56.400 0.180 0.000 0.786 61 E CB 2.144 31.904 29.700 0.101 0.000 1.191 61 E HN -0.216 nan 8.360 nan 0.000 0.411 62 V N 1.037 120.876 119.914 -0.125 0.000 2.719 62 V HA -0.174 3.946 4.120 -0.000 0.000 0.252 62 V C 2.248 178.275 176.094 -0.112 0.000 1.065 62 V CA 1.779 63.961 62.300 -0.196 0.000 1.086 62 V CB -0.268 31.357 31.823 -0.331 0.000 0.700 62 V HN 0.653 nan 8.190 nan 0.000 0.467 63 S N 0.280 115.929 115.700 -0.085 0.000 2.383 63 S HA -0.201 4.269 4.470 -0.000 0.000 0.229 63 S C 2.204 176.734 174.600 -0.117 0.000 1.030 63 S CA 2.104 60.261 58.200 -0.071 0.000 1.002 63 S CB -0.229 62.949 63.200 -0.036 0.000 0.829 63 S HN 0.631 nan 8.310 nan 0.000 0.467 64 S N 0.978 116.578 115.700 -0.167 0.000 2.406 64 S HA 0.165 4.635 4.470 -0.000 0.000 0.228 64 S C 2.141 176.268 174.600 -0.790 0.000 1.020 64 S CA 0.810 58.806 58.200 -0.341 0.000 0.965 64 S CB -0.420 62.627 63.200 -0.255 0.000 0.798 64 S HN 0.674 nan 8.310 nan 0.000 0.488 65 A N 1.429 123.854 122.820 -0.658 0.000 1.968 65 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 65 A C 2.258 179.673 177.584 -0.282 0.000 1.169 65 A CA 1.741 53.461 52.037 -0.529 0.000 0.638 65 A CB -1.073 17.916 19.000 -0.018 0.000 0.812 65 A HN 0.465 nan 8.150 nan 0.000 0.446 66 T N 0.905 115.377 114.554 -0.138 0.000 2.737 66 T HA -0.114 4.236 4.350 -0.000 0.000 0.265 66 T C 1.769 176.361 174.700 -0.181 0.000 1.038 66 T CA 1.363 63.433 62.100 -0.050 0.000 1.144 66 T CB -0.380 68.504 68.868 0.025 0.000 0.866 66 T HN 0.487 nan 8.240 nan 0.000 0.434 67 N N 1.703 120.268 118.700 -0.225 0.000 2.166 67 N HA 0.004 4.744 4.740 -0.000 0.000 0.186 67 N C 2.120 177.294 175.510 -0.560 0.000 1.019 67 N CA 1.240 54.157 53.050 -0.221 0.000 0.856 67 N CB -0.526 37.945 38.487 -0.026 0.000 0.993 67 N HN 0.436 nan 8.380 nan 0.000 0.426 68 A N 1.343 123.602 122.820 -0.934 0.000 1.898 68 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 68 A C 2.328 179.601 177.584 -0.518 0.000 1.181 68 A CA 0.817 52.136 52.037 -1.196 0.000 0.620 68 A CB -0.764 17.795 19.000 -0.736 0.000 0.819 68 A HN 0.271 nan 8.150 nan 0.000 0.442 69 L N -0.843 120.155 121.223 -0.375 0.000 2.083 69 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 69 L C 2.697 179.438 176.870 -0.216 0.000 1.083 69 L CA 1.361 56.025 54.840 -0.293 0.000 0.752 69 L CB -0.224 41.572 42.059 -0.438 0.000 0.899 69 L HN 0.322 nan 8.230 nan 0.000 0.433 70 R N -1.182 119.197 120.500 -0.202 0.000 2.092 70 R HA -0.073 4.267 4.340 -0.000 0.000 0.231 70 R C 2.267 178.511 176.300 -0.094 0.000 1.119 70 R CA 1.585 57.614 56.100 -0.118 0.000 0.970 70 R CB -0.188 30.062 30.300 -0.084 0.000 0.864 70 R HN 0.378 nan 8.270 nan 0.000 0.440 71 S N 0.126 115.746 115.700 -0.133 0.000 2.387 71 S HA 0.067 4.537 4.470 -0.000 0.000 0.221 71 S C 1.547 176.100 174.600 -0.078 0.000 1.041 71 S CA 0.683 58.847 58.200 -0.060 0.000 0.959 71 S CB 0.218 63.458 63.200 0.066 0.000 0.843 71 S HN 0.131 nan 8.310 nan 0.000 0.488 72 M N 1.470 120.971 119.600 -0.165 0.000 2.563 72 M HA 0.283 4.763 4.480 -0.000 0.000 0.231 72 M C 0.378 176.684 176.300 0.011 0.000 1.136 72 M CA 0.103 55.317 55.300 -0.143 0.000 1.026 72 M CB -1.387 31.032 32.600 -0.302 0.000 1.597 72 M HN 0.171 nan 8.290 nan 0.000 0.495 73 Q N 1.078 120.875 119.800 -0.005 0.000 2.286 73 Q HA 0.411 4.751 4.340 -0.000 0.000 0.267 73 Q C 1.096 177.134 176.000 0.064 0.000 1.028 73 Q CA 1.324 57.136 55.803 0.016 0.000 0.901 73 Q CB 0.174 28.900 28.738 -0.021 0.000 1.183 73 Q HN 0.668 nan 8.270 nan 0.000 0.392 74 G N 3.684 112.530 108.800 0.078 0.000 2.179 74 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.260 74 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.260 74 G C -0.159 174.808 174.900 0.111 0.000 0.977 74 G CA 0.014 45.160 45.100 0.076 0.000 0.641 74 G HN 0.642 nan 8.290 nan 0.000 0.533 75 F N 2.838 122.794 119.950 0.011 0.000 2.506 75 F HA 0.518 5.045 4.527 -0.000 0.000 0.371 75 F C -1.707 174.136 175.800 0.072 0.000 1.078 75 F CA -1.976 56.038 58.000 0.024 0.000 1.195 75 F CB 0.948 39.946 39.000 -0.003 0.000 1.099 75 F HN -0.058 nan 8.300 nan 0.000 0.548 76 P HA 0.029 nan 4.420 nan 0.000 0.270 76 P C -1.296 175.846 177.300 -0.262 0.000 1.242 76 P CA 0.434 63.336 63.100 -0.329 0.000 0.768 76 P CB 0.108 31.590 31.700 -0.363 0.000 0.820 77 F N 5.483 125.365 119.950 -0.113 0.000 2.659 77 F HA 0.331 4.858 4.527 -0.000 0.000 0.342 77 F C -0.679 175.168 175.800 0.078 0.000 1.168 77 F CA -0.749 57.248 58.000 -0.005 0.000 1.003 77 F CB 0.555 39.674 39.000 0.197 0.000 1.267 77 F HN 0.264 nan 8.300 nan 0.000 0.463 78 Y N 5.366 125.450 120.300 -0.360 0.000 3.057 78 Y HA -0.256 4.294 4.550 0.000 0.000 0.192 78 Y C 0.751 176.580 175.900 -0.119 0.000 1.448 78 Y CA 1.001 58.942 58.100 -0.265 0.000 1.065 78 Y CB -1.896 36.381 38.460 -0.305 0.000 1.369 78 Y HN 0.745 nan 8.280 nan 0.000 0.460 79 D N -1.949 118.442 120.400 -0.016 0.000 3.046 79 D HA -0.226 4.414 4.640 -0.000 0.000 0.210 79 D C 0.089 176.392 176.300 0.005 0.000 1.124 79 D CA 1.735 55.727 54.000 -0.014 0.000 0.986 79 D CB -0.537 40.265 40.800 0.002 0.000 1.118 79 D HN 0.640 nan 8.370 nan 0.000 0.416 80 K N 0.117 120.539 120.400 0.037 0.000 2.443 80 K HA 0.377 4.697 4.320 -0.000 0.000 0.252 80 K C -2.674 173.967 176.600 0.069 0.000 0.933 80 K CA -1.779 54.540 56.287 0.053 0.000 0.792 80 K CB 2.974 35.522 32.500 0.081 0.000 1.185 80 K HN -0.165 nan 8.250 nan 0.000 0.425 81 P HA 0.042 nan 4.420 nan 0.000 0.271 81 P C -0.649 176.701 177.300 0.084 0.000 1.216 81 P CA 0.088 63.215 63.100 0.045 0.000 0.771 81 P CB 0.604 32.316 31.700 0.021 0.000 0.864 82 M N 3.083 122.756 119.600 0.121 0.000 2.185 82 M HA 0.233 4.713 4.480 -0.000 0.000 0.357 82 M C 0.945 177.272 176.300 0.044 0.000 1.260 82 M CA 0.140 55.501 55.300 0.102 0.000 1.124 82 M CB 0.819 33.507 32.600 0.146 0.000 1.600 82 M HN 0.194 nan 8.290 nan 0.000 0.467 83 R N 4.243 124.740 120.500 -0.005 0.000 2.265 83 R HA 0.607 4.947 4.340 -0.000 0.000 0.328 83 R C -1.530 174.726 176.300 -0.074 0.000 0.969 83 R CA -0.315 55.772 56.100 -0.022 0.000 0.832 83 R CB 0.677 30.973 30.300 -0.007 0.000 1.139 83 R HN 0.711 nan 8.270 nan 0.000 0.457 84 I N 3.906 124.440 120.570 -0.060 0.000 2.406 84 I HA 0.301 4.471 4.170 -0.000 0.000 0.290 84 I C -0.084 175.979 176.117 -0.089 0.000 0.999 84 I CA -0.665 60.575 61.300 -0.101 0.000 1.124 84 I CB 2.136 40.070 38.000 -0.109 0.000 1.289 84 I HN 0.514 nan 8.210 nan 0.000 0.441 85 Q N 3.525 123.302 119.800 -0.039 0.000 2.962 85 Q HA 0.533 4.873 4.340 -0.000 0.000 0.282 85 Q C -1.510 174.421 176.000 -0.116 0.000 1.058 85 Q CA -0.905 54.873 55.803 -0.042 0.000 0.854 85 Q CB 1.950 30.759 28.738 0.119 0.000 1.441 85 Q HN 0.365 nan 8.270 nan 0.000 0.497 86 Y N 0.152 120.495 120.300 0.072 0.000 2.354 86 Y HA 0.465 5.015 4.550 -0.000 0.000 0.322 86 Y C 0.208 176.173 175.900 0.109 0.000 1.253 86 Y CA -0.698 57.447 58.100 0.075 0.000 1.272 86 Y CB 0.884 39.369 38.460 0.041 0.000 1.255 86 Y HN 0.604 nan 8.280 nan 0.000 0.500 87 A N 1.599 124.618 122.820 0.330 0.000 2.450 87 A HA 0.444 4.764 4.320 -0.000 0.000 0.255 87 A C 1.406 179.097 177.584 0.178 0.000 1.096 87 A CA 0.038 52.241 52.037 0.278 0.000 0.778 87 A CB -0.001 19.189 19.000 0.315 0.000 1.031 87 A HN 0.984 nan 8.150 nan 0.000 0.494 88 K N 1.582 122.050 120.400 0.112 0.000 2.063 88 K HA 0.016 4.336 4.320 -0.000 0.000 0.208 88 K C 1.050 177.681 176.600 0.050 0.000 1.048 88 K CA 2.268 58.588 56.287 0.056 0.000 0.928 88 K CB -1.084 31.423 32.500 0.011 0.000 0.713 88 K HN 1.418 nan 8.250 nan 0.000 0.442 89 T N -2.357 112.231 114.554 0.057 0.000 2.907 89 T HA 0.478 4.828 4.350 -0.000 0.000 0.290 89 T C -1.098 173.637 174.700 0.059 0.000 1.066 89 T CA -0.883 61.242 62.100 0.040 0.000 1.012 89 T CB 1.614 70.489 68.868 0.012 0.000 1.184 89 T HN 0.194 nan 8.240 nan 0.000 0.522 90 D N 1.530 121.959 120.400 0.049 0.000 2.399 90 D HA 0.295 4.935 4.640 -0.000 0.000 0.241 90 D C 0.452 176.763 176.300 0.019 0.000 1.133 90 D CA 0.188 54.221 54.000 0.055 0.000 0.890 90 D CB 1.055 41.879 40.800 0.040 0.000 1.201 90 D HN 0.514 nan 8.370 nan 0.000 0.432 91 S N 0.797 116.508 115.700 0.019 0.000 2.608 91 S HA 0.011 4.481 4.470 -0.000 0.000 0.261 91 S C 0.913 175.491 174.600 -0.036 0.000 1.314 91 S CA -0.705 57.482 58.200 -0.022 0.000 0.992 91 S CB 0.701 63.896 63.200 -0.008 0.000 0.935 91 S HN 0.365 nan 8.310 nan 0.000 0.564 92 D N 0.712 121.083 120.400 -0.049 0.000 2.178 92 D HA -0.028 4.612 4.640 -0.000 0.000 0.202 92 D C 1.562 177.837 176.300 -0.041 0.000 0.974 92 D CA 0.661 54.635 54.000 -0.044 0.000 0.841 92 D CB -0.127 40.645 40.800 -0.047 0.000 0.953 92 D HN 0.429 nan 8.370 nan 0.000 0.478 93 I N 0.142 120.687 120.570 -0.042 0.000 2.617 93 I HA -0.157 4.013 4.170 -0.000 0.000 0.256 93 I C 1.430 177.510 176.117 -0.062 0.000 1.167 93 I CA 0.577 61.852 61.300 -0.042 0.000 1.469 93 I CB 0.307 38.287 38.000 -0.033 0.000 1.098 93 I HN -0.111 nan 8.210 nan 0.000 0.436 94 I N 0.589 121.112 120.570 -0.079 0.000 2.429 94 I HA -0.029 4.140 4.170 -0.000 0.000 0.247 94 I C 2.710 178.759 176.117 -0.114 0.000 1.099 94 I CA 1.293 62.505 61.300 -0.146 0.000 1.422 94 I CB -1.712 36.170 38.000 -0.197 0.000 1.112 94 I HN 0.170 nan 8.210 nan 0.000 0.430 95 A N 1.298 124.078 122.820 -0.066 0.000 1.855 95 A HA -0.051 4.269 4.320 -0.000 0.000 0.215 95 A C 1.836 179.397 177.584 -0.039 0.000 1.191 95 A CA 1.864 53.876 52.037 -0.043 0.000 0.613 95 A CB -0.782 18.201 19.000 -0.028 0.000 0.829 95 A HN 0.381 nan 8.150 nan 0.000 0.442 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 56.269 56.287 -0.030 0.000 0.838 96 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543