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 3g96_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 0.000 176.076 176.300 -0.374 0.000 0.893 7 R CA 0.000 55.992 56.100 -0.180 0.000 0.921 7 R CB 0.000 nan 30.300 nan 0.000 0.687 8 P HA 0.326 nan 4.420 nan 0.000 0.267 8 P C -1.019 176.039 177.300 -0.403 0.000 1.200 8 P CA -0.113 62.343 63.100 -1.073 0.000 0.772 8 P CB 0.496 31.736 31.700 -0.768 0.000 0.855 9 N N 0.126 118.739 118.700 -0.146 0.000 2.329 9 N HA 0.118 4.858 4.740 -0.000 0.000 0.282 9 N C 0.659 176.242 175.510 0.122 0.000 1.198 9 N CA -0.406 52.676 53.050 0.055 0.000 0.790 9 N CB 0.937 39.524 38.487 0.167 0.000 1.579 9 N HN 0.329 nan 8.380 nan 0.000 0.475 10 H N 0.216 119.366 119.070 0.133 0.000 2.353 10 H HA -0.034 4.521 4.556 -0.001 0.000 0.298 10 H C 0.209 175.682 175.328 0.242 0.000 1.103 10 H CA 1.712 57.863 56.048 0.171 0.000 1.293 10 H CB 0.116 29.952 29.762 0.123 0.000 1.372 10 H HN 0.362 nan 8.280 nan 0.000 0.501 11 T N 2.236 116.992 114.554 0.336 0.000 2.845 11 T HA 0.442 4.792 4.350 -0.000 0.000 0.288 11 T C 0.334 175.211 174.700 0.295 0.000 0.980 11 T CA -0.632 61.643 62.100 0.291 0.000 1.071 11 T CB 1.033 70.058 68.868 0.262 0.000 0.941 11 T HN 0.214 nan 8.240 nan 0.000 0.487 12 I N 0.238 120.945 120.570 0.229 0.000 2.525 12 I HA 0.643 4.813 4.170 -0.000 0.000 0.301 12 I C -0.872 175.249 176.117 0.008 0.000 0.992 12 I CA -1.444 59.923 61.300 0.112 0.000 1.162 12 I CB 1.169 39.177 38.000 0.013 0.000 1.332 12 I HN 0.521 nan 8.210 nan 0.000 0.458 13 Y N 6.249 126.440 120.300 -0.182 0.000 2.335 13 Y HA 0.709 5.258 4.550 -0.001 0.000 0.339 13 Y C -0.940 174.759 175.900 -0.335 0.000 0.987 13 Y CA -0.768 57.083 58.100 -0.415 0.000 1.140 13 Y CB 1.042 39.311 38.460 -0.318 0.000 1.173 13 Y HN 0.515 nan 8.280 nan 0.000 0.486 14 I N 8.270 128.288 120.570 -0.919 0.000 2.389 14 I HA 0.335 4.505 4.170 -0.000 0.000 0.288 14 I C -0.694 174.937 176.117 -0.810 0.000 0.999 14 I CA -0.652 60.256 61.300 -0.653 0.000 1.129 14 I CB 1.110 38.863 38.000 -0.412 0.000 1.288 14 I HN 0.700 nan 8.210 nan 0.000 0.444 15 N N 4.422 122.797 118.700 -0.542 0.000 3.091 15 N HA 0.339 5.079 4.740 -0.000 0.000 0.329 15 N C 0.039 175.488 175.510 -0.101 0.000 1.430 15 N CA -0.796 52.060 53.050 -0.324 0.000 0.755 15 N CB 0.647 39.010 38.487 -0.206 0.000 1.626 15 N HN 0.525 nan 8.380 nan 0.000 0.614 16 N N -1.413 117.267 118.700 -0.033 0.000 2.747 16 N HA -0.145 4.594 4.740 -0.000 0.000 0.249 16 N C -1.310 174.228 175.510 0.046 0.000 1.107 16 N CA 0.433 53.492 53.050 0.015 0.000 0.707 16 N CB -1.507 36.995 38.487 0.026 0.000 1.054 16 N HN 0.552 nan 8.380 nan 0.000 0.555 17 L N -0.178 121.071 121.223 0.043 0.000 2.399 17 L HA 0.329 4.669 4.340 -0.000 0.000 0.265 17 L C 1.136 178.042 176.870 0.060 0.000 1.089 17 L CA -0.858 54.048 54.840 0.110 0.000 0.802 17 L CB 0.562 42.701 42.059 0.134 0.000 1.180 17 L HN 0.175 nan 8.230 nan 0.000 0.454 18 N N 1.285 120.018 118.700 0.056 0.000 2.438 18 N HA -0.034 4.705 4.740 -0.000 0.000 0.267 18 N C 0.533 175.998 175.510 -0.074 0.000 1.222 18 N CA 0.335 53.368 53.050 -0.028 0.000 0.930 18 N CB 0.906 39.347 38.487 -0.076 0.000 1.083 18 N HN 0.564 nan 8.380 nan 0.000 0.476 19 E N 1.626 121.795 120.200 -0.051 0.000 2.358 19 E HA -0.092 4.258 4.350 -0.000 0.000 0.195 19 E C 1.136 177.692 176.600 -0.073 0.000 1.010 19 E CA 0.588 56.959 56.400 -0.048 0.000 0.856 19 E CB 0.344 30.030 29.700 -0.023 0.000 0.795 19 E HN 0.420 nan 8.360 nan 0.000 0.504 20 K N 0.188 120.529 120.400 -0.099 0.000 2.217 20 K HA -0.012 4.308 4.320 -0.000 0.000 0.202 20 K C 0.729 177.238 176.600 -0.151 0.000 1.051 20 K CA 0.423 56.646 56.287 -0.107 0.000 0.952 20 K CB -0.301 32.139 32.500 -0.100 0.000 0.736 20 K HN 0.068 nan 8.250 nan 0.000 0.453 21 I N 2.620 123.046 120.570 -0.240 0.000 2.496 21 I HA 0.060 4.230 4.170 -0.000 0.000 0.285 21 I C 0.696 176.712 176.117 -0.168 0.000 1.080 21 I CA -0.319 60.791 61.300 -0.316 0.000 1.404 21 I CB 0.671 38.253 38.000 -0.697 0.000 1.403 21 I HN 0.213 nan 8.210 nan 0.000 0.539 22 K N 6.393 126.723 120.400 -0.116 0.000 2.286 22 K HA 0.087 4.407 4.320 -0.000 0.000 0.256 22 K C 0.976 177.562 176.600 -0.024 0.000 0.999 22 K CA -0.658 55.597 56.287 -0.054 0.000 0.908 22 K CB 0.772 33.252 32.500 -0.034 0.000 0.981 22 K HN 0.442 nan 8.250 nan 0.000 0.500 23 K N 1.070 121.467 120.400 -0.004 0.000 2.009 23 K HA -0.255 4.064 4.320 -0.000 0.000 0.210 23 K C 1.352 177.972 176.600 0.033 0.000 1.049 23 K CA 2.336 58.633 56.287 0.016 0.000 0.929 23 K CB -0.345 32.164 32.500 0.016 0.000 0.714 23 K HN 0.770 nan 8.250 nan 0.000 0.440 24 D N 0.613 121.029 120.400 0.028 0.000 2.117 24 D HA -0.143 4.496 4.640 -0.000 0.000 0.198 24 D C 1.907 178.244 176.300 0.061 0.000 0.982 24 D CA 1.065 55.088 54.000 0.037 0.000 0.828 24 D CB 0.017 40.832 40.800 0.025 0.000 0.967 24 D HN 0.391 nan 8.370 nan 0.000 0.464 25 E N -0.413 119.824 120.200 0.061 0.000 2.031 25 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 25 E C 2.249 178.955 176.600 0.177 0.000 0.994 25 E CA 0.726 57.187 56.400 0.101 0.000 0.800 25 E CB -0.194 29.550 29.700 0.073 0.000 0.752 25 E HN 0.190 nan 8.360 nan 0.000 0.447 26 L N 1.481 122.800 121.223 0.159 0.000 2.083 26 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 26 L C 2.412 179.441 176.870 0.265 0.000 1.083 26 L CA 1.822 56.826 54.840 0.273 0.000 0.752 26 L CB -0.326 41.835 42.059 0.171 0.000 0.899 26 L HN 0.023 nan 8.230 nan 0.000 0.433 27 K N -0.560 119.937 120.400 0.162 0.000 2.057 27 K HA -0.218 4.102 4.320 -0.000 0.000 0.207 27 K C 2.122 178.818 176.600 0.160 0.000 1.049 27 K CA 1.669 58.034 56.287 0.130 0.000 0.931 27 K CB -0.021 32.527 32.500 0.079 0.000 0.714 27 K HN 0.294 nan 8.250 nan 0.000 0.440 28 K N -0.255 120.237 120.400 0.152 0.000 2.155 28 K HA -0.009 4.310 4.320 -0.000 0.000 0.203 28 K C 2.071 178.806 176.600 0.225 0.000 1.052 28 K CA 1.232 57.610 56.287 0.151 0.000 0.948 28 K CB 0.148 32.709 32.500 0.102 0.000 0.728 28 K HN 0.041 nan 8.250 nan 0.000 0.448 29 S N 1.278 117.155 115.700 0.296 0.000 2.406 29 S HA 0.001 4.471 4.470 -0.000 0.000 0.228 29 S C 1.777 176.606 174.600 0.381 0.000 1.020 29 S CA 0.781 59.223 58.200 0.402 0.000 0.965 29 S CB -0.008 63.553 63.200 0.603 0.000 0.798 29 S HN 0.182 nan 8.310 nan 0.000 0.488 30 L N 0.326 121.731 121.223 0.303 0.000 2.341 30 L HA 0.058 4.397 4.340 -0.000 0.000 0.214 30 L C 2.331 179.332 176.870 0.218 0.000 1.115 30 L CA 0.778 55.704 54.840 0.144 0.000 0.820 30 L CB -0.300 41.797 42.059 0.064 0.000 0.944 30 L HN 0.389 nan 8.230 nan 0.000 0.452 31 H N -0.007 119.140 119.070 0.129 0.000 2.529 31 H HA 0.064 4.620 4.556 -0.001 0.000 0.277 31 H C 1.980 177.375 175.328 0.111 0.000 0.999 31 H CA 0.957 57.072 56.048 0.111 0.000 1.256 31 H CB 0.588 30.390 29.762 0.067 0.000 1.402 31 H HN 0.307 nan 8.280 nan 0.000 0.566 32 A N 0.474 123.420 122.820 0.211 0.000 2.015 32 A HA -0.034 4.285 4.320 -0.000 0.000 0.219 32 A C 2.312 179.914 177.584 0.030 0.000 1.163 32 A CA 1.070 53.185 52.037 0.131 0.000 0.646 32 A CB -0.248 18.834 19.000 0.137 0.000 0.806 32 A HN 0.409 nan 8.150 nan 0.000 0.448 33 I N -3.796 116.771 120.570 -0.006 0.000 3.445 33 I HA 0.135 4.305 4.170 -0.000 0.000 0.288 33 I C 1.261 177.287 176.117 -0.153 0.000 1.198 33 I CA 0.385 61.578 61.300 -0.178 0.000 1.417 33 I CB -0.062 37.704 38.000 -0.391 0.000 1.205 33 I HN 0.136 nan 8.210 nan 0.000 0.448 34 F N 1.733 121.720 119.950 0.062 0.000 2.773 34 F HA 0.028 4.555 4.527 -0.001 0.000 0.304 34 F C 2.489 178.422 175.800 0.222 0.000 1.129 34 F CA 0.377 58.561 58.000 0.306 0.000 1.378 34 F CB -0.246 38.887 39.000 0.221 0.000 1.095 34 F HN 0.060 nan 8.300 nan 0.000 0.565 35 S N 0.530 116.280 115.700 0.082 0.000 2.436 35 S HA -0.170 4.300 4.470 -0.000 0.000 0.228 35 S C 2.028 176.639 174.600 0.018 0.000 1.014 35 S CA 0.602 58.789 58.200 -0.021 0.000 0.950 35 S CB -0.400 62.759 63.200 -0.068 0.000 0.784 35 S HN 0.523 nan 8.310 nan 0.000 0.504 36 R N 0.522 120.954 120.500 -0.112 0.000 2.115 36 R HA 0.177 4.517 4.340 -0.000 0.000 0.226 36 R C 1.428 177.571 176.300 -0.262 0.000 1.100 36 R CA 1.179 57.122 56.100 -0.263 0.000 0.980 36 R CB -1.077 28.939 30.300 -0.474 0.000 0.875 36 R HN 0.419 nan 8.270 nan 0.000 0.445 37 F N 0.831 120.778 119.950 -0.005 0.000 2.407 37 F HA 0.277 4.803 4.527 -0.001 0.000 0.299 37 F C 1.367 177.171 175.800 0.007 0.000 1.097 37 F CA 1.088 59.061 58.000 -0.044 0.000 1.422 37 F CB 0.023 38.943 39.000 -0.135 0.000 1.067 37 F HN 0.395 nan 8.300 nan 0.000 0.539 38 G N -0.705 108.262 108.800 0.278 0.000 2.337 38 G HA2 0.240 4.199 3.960 -0.000 0.000 0.298 38 G HA3 0.240 4.199 3.960 -0.000 0.000 0.298 38 G C -1.610 173.466 174.900 0.293 0.000 1.335 38 G CA -1.095 44.158 45.100 0.255 0.000 0.875 38 G HN 0.111 nan 8.290 nan 0.000 0.579 39 Q N -0.458 119.475 119.800 0.223 0.000 2.327 39 Q HA 0.626 4.966 4.340 -0.000 0.000 0.254 39 Q C -0.401 175.676 176.000 0.129 0.000 0.952 39 Q CA -0.196 55.701 55.803 0.157 0.000 0.884 39 Q CB 1.454 30.264 28.738 0.120 0.000 1.224 39 Q HN 0.479 nan 8.270 nan 0.000 0.422 40 I N 2.923 123.502 120.570 0.015 0.000 2.460 40 I HA 0.123 4.293 4.170 -0.000 0.000 0.298 40 I C 0.659 176.775 176.117 -0.002 0.000 0.989 40 I CA -0.652 60.568 61.300 -0.133 0.000 1.173 40 I CB 1.395 39.228 38.000 -0.279 0.000 1.338 40 I HN 0.717 nan 8.210 nan 0.000 0.456 41 L N 2.585 123.784 121.223 -0.040 0.000 2.200 41 L HA 0.267 4.607 4.340 -0.000 0.000 0.200 41 L C 0.084 176.954 176.870 -0.001 0.000 1.072 41 L CA 0.892 55.732 54.840 -0.001 0.000 0.787 41 L CB 0.164 42.221 42.059 -0.002 0.000 0.957 41 L HN 0.600 nan 8.230 nan 0.000 0.459 42 D N -0.892 119.493 120.400 -0.024 0.000 2.878 42 D HA 0.344 4.984 4.640 -0.000 0.000 0.211 42 D C -1.260 175.027 176.300 -0.022 0.000 1.271 42 D CA -0.299 53.696 54.000 -0.009 0.000 0.845 42 D CB 2.052 42.847 40.800 -0.008 0.000 1.679 42 D HN -0.136 nan 8.370 nan 0.000 0.536 43 I N 3.435 124.006 120.570 0.002 0.000 2.307 43 I HA 0.252 4.422 4.170 -0.000 0.000 0.289 43 I C -0.237 175.900 176.117 0.033 0.000 1.021 43 I CA -0.698 60.600 61.300 -0.002 0.000 1.224 43 I CB 1.016 39.018 38.000 0.003 0.000 1.376 43 I HN 0.176 nan 8.210 nan 0.000 0.470 44 L N 8.058 129.323 121.223 0.069 0.000 2.265 44 L HA 0.412 4.751 4.340 -0.000 0.000 0.288 44 L C -0.253 176.689 176.870 0.119 0.000 1.058 44 L CA -0.099 54.796 54.840 0.093 0.000 0.809 44 L CB 1.212 43.332 42.059 0.102 0.000 1.179 44 L HN 0.265 nan 8.230 nan 0.000 0.429 45 V N 2.300 122.264 119.914 0.083 0.000 2.577 45 V HA 0.663 4.783 4.120 -0.000 0.000 0.303 45 V C -0.340 175.793 176.094 0.066 0.000 1.042 45 V CA -0.433 61.912 62.300 0.075 0.000 0.872 45 V CB 1.955 33.813 31.823 0.057 0.000 0.998 45 V HN 0.730 nan 8.190 nan 0.000 0.423 46 S N 3.129 118.872 115.700 0.072 0.000 2.549 46 S HA 0.662 5.131 4.470 -0.000 0.000 0.280 46 S C -0.013 174.615 174.600 0.045 0.000 1.109 46 S CA -0.640 57.594 58.200 0.057 0.000 0.905 46 S CB 1.970 65.212 63.200 0.070 0.000 1.081 46 S HN 0.743 nan 8.310 nan 0.000 0.477 47 R N 1.749 122.268 120.500 0.030 0.000 2.546 47 R HA 0.294 4.634 4.340 -0.000 0.000 0.320 47 R C 0.694 177.007 176.300 0.021 0.000 1.021 47 R CA 0.118 56.229 56.100 0.020 0.000 1.088 47 R CB 0.068 30.372 30.300 0.007 0.000 1.278 47 R HN 0.715 nan 8.270 nan 0.000 0.557 48 S N -0.900 114.818 115.700 0.029 0.000 2.634 48 S HA -0.033 4.437 4.470 -0.000 0.000 0.254 48 S C 1.244 175.862 174.600 0.030 0.000 1.299 48 S CA -0.551 57.666 58.200 0.028 0.000 0.974 48 S CB 0.427 63.645 63.200 0.031 0.000 1.001 48 S HN 0.179 nan 8.310 nan 0.000 0.584 49 L N 0.386 121.626 121.223 0.028 0.000 2.017 49 L HA 0.087 4.427 4.340 -0.000 0.000 0.208 49 L C 2.171 179.064 176.870 0.039 0.000 1.073 49 L CA 1.939 56.796 54.840 0.028 0.000 0.745 49 L CB -0.738 41.335 42.059 0.023 0.000 0.894 49 L HN 0.703 nan 8.230 nan 0.000 0.432 50 K N -1.666 118.762 120.400 0.047 0.000 2.400 50 K HA 0.171 4.491 4.320 -0.000 0.000 0.194 50 K C 1.168 177.824 176.600 0.093 0.000 1.033 50 K CA 0.557 56.882 56.287 0.063 0.000 1.021 50 K CB 0.273 32.807 32.500 0.057 0.000 0.808 50 K HN 0.181 nan 8.250 nan 0.000 0.505 51 M N 0.560 120.214 119.600 0.090 0.000 2.300 51 M HA 0.151 4.631 4.480 -0.000 0.000 0.313 51 M C -0.118 176.237 176.300 0.091 0.000 0.988 51 M CA 0.013 55.387 55.300 0.123 0.000 1.012 51 M CB 0.319 32.997 32.600 0.130 0.000 1.586 51 M HN 0.001 nan 8.290 nan 0.000 0.562 52 R N 0.215 120.751 120.500 0.060 0.000 2.641 52 R HA 0.466 4.806 4.340 -0.000 0.000 0.269 52 R C 0.827 177.141 176.300 0.023 0.000 1.074 52 R CA 0.779 56.900 56.100 0.034 0.000 1.133 52 R CB -0.008 30.305 30.300 0.022 0.000 1.029 52 R HN 0.272 nan 8.270 nan 0.000 0.488 53 G N 0.942 109.745 108.800 0.005 0.000 2.225 53 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.267 53 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.267 53 G C -0.462 174.406 174.900 -0.054 0.000 1.024 53 G CA 0.723 45.818 45.100 -0.008 0.000 0.784 53 G HN 0.688 nan 8.290 nan 0.000 0.507 54 Q N -1.342 118.414 119.800 -0.074 0.000 2.456 54 Q HA 0.807 5.147 4.340 -0.000 0.000 0.283 54 Q C -0.341 175.533 176.000 -0.211 0.000 1.084 54 Q CA -0.276 55.395 55.803 -0.219 0.000 0.801 54 Q CB 2.465 31.135 28.738 -0.113 0.000 1.434 54 Q HN 1.096 nan 8.270 nan 0.000 0.419 55 A N 1.282 123.840 122.820 -0.438 0.000 2.517 55 A HA 0.764 5.084 4.320 -0.000 0.000 0.297 55 A C -1.894 175.391 177.584 -0.498 0.000 1.050 55 A CA -0.499 51.357 52.037 -0.301 0.000 0.694 55 A CB 0.919 19.784 19.000 -0.226 0.000 1.277 55 A HN 0.568 nan 8.150 nan 0.000 0.400 56 F N 1.740 121.634 119.950 -0.093 0.000 2.403 56 F HA 0.516 5.042 4.527 -0.001 0.000 0.355 56 F C -0.039 175.685 175.800 -0.127 0.000 1.119 56 F CA -0.562 57.402 58.000 -0.060 0.000 1.007 56 F CB 2.298 41.308 39.000 0.016 0.000 1.194 56 F HN 0.295 nan 8.300 nan 0.000 0.443 57 V N 5.485 125.358 119.914 -0.068 0.000 2.347 57 V HA 0.364 4.483 4.120 -0.000 0.000 0.280 57 V C 0.117 176.081 176.094 -0.217 0.000 1.021 57 V CA -0.739 61.405 62.300 -0.260 0.000 0.847 57 V CB 1.437 32.922 31.823 -0.565 0.000 0.990 57 V HN 0.510 nan 8.190 nan 0.000 0.444 58 I N 5.695 126.142 120.570 -0.206 0.000 2.291 58 I HA 0.336 4.505 4.170 -0.000 0.000 0.292 58 I C -0.529 175.477 176.117 -0.184 0.000 1.064 58 I CA 0.118 61.367 61.300 -0.084 0.000 1.269 58 I CB 0.217 38.205 38.000 -0.020 0.000 1.418 58 I HN 0.383 nan 8.210 nan 0.000 0.485 59 F N 5.556 125.566 119.950 0.100 0.000 2.408 59 F HA 0.283 4.809 4.527 -0.000 0.000 0.344 59 F C 1.448 177.353 175.800 0.174 0.000 1.112 59 F CA -0.470 57.597 58.000 0.113 0.000 1.096 59 F CB 1.346 40.404 39.000 0.097 0.000 1.129 59 F HN 0.403 nan 8.300 nan 0.000 0.486 60 K N 0.759 121.345 120.400 0.311 0.000 2.211 60 K HA -0.037 4.283 4.320 -0.000 0.000 0.203 60 K C 0.090 176.879 176.600 0.314 0.000 1.050 60 K CA 1.056 57.492 56.287 0.248 0.000 0.945 60 K CB 0.245 32.836 32.500 0.153 0.000 0.732 60 K HN 0.464 nan 8.250 nan 0.000 0.451 61 E N 0.376 120.743 120.200 0.278 0.000 2.179 61 E HA 0.051 4.400 4.350 -0.000 0.000 0.275 61 E C 0.958 177.607 176.600 0.082 0.000 0.945 61 E CA -0.220 56.283 56.400 0.171 0.000 0.792 61 E CB 2.041 31.807 29.700 0.110 0.000 1.125 61 E HN -0.154 nan 8.360 nan 0.000 0.397 62 V N 1.605 121.465 119.914 -0.089 0.000 2.427 62 V HA -0.199 3.920 4.120 -0.000 0.000 0.248 62 V C 2.230 178.256 176.094 -0.113 0.000 1.051 62 V CA 1.814 63.982 62.300 -0.219 0.000 1.048 62 V CB -0.408 31.210 31.823 -0.341 0.000 0.666 62 V HN 0.617 nan 8.190 nan 0.000 0.456 63 S N 0.001 115.656 115.700 -0.075 0.000 2.419 63 S HA -0.179 4.291 4.470 -0.000 0.000 0.233 63 S C 2.215 176.759 174.600 -0.093 0.000 1.016 63 S CA 1.766 59.930 58.200 -0.060 0.000 0.974 63 S CB -0.287 62.896 63.200 -0.028 0.000 0.786 63 S HN 0.644 nan 8.310 nan 0.000 0.492 64 S N 1.183 116.813 115.700 -0.117 0.000 2.383 64 S HA 0.051 4.521 4.470 -0.000 0.000 0.227 64 S C 2.161 176.341 174.600 -0.700 0.000 1.026 64 S CA 0.991 59.036 58.200 -0.259 0.000 0.981 64 S CB -0.499 62.636 63.200 -0.108 0.000 0.818 64 S HN 0.686 nan 8.310 nan 0.000 0.472 65 A N 1.224 123.694 122.820 -0.583 0.000 2.014 65 A HA -0.044 4.275 4.320 -0.000 0.000 0.218 65 A C 2.224 179.650 177.584 -0.264 0.000 1.163 65 A CA 1.690 53.414 52.037 -0.521 0.000 0.652 65 A CB -0.930 18.054 19.000 -0.027 0.000 0.808 65 A HN 0.499 nan 8.150 nan 0.000 0.449 66 T N 0.444 114.917 114.554 -0.134 0.000 2.809 66 T HA -0.092 4.258 4.350 -0.000 0.000 0.260 66 T C 1.786 176.403 174.700 -0.139 0.000 1.039 66 T CA 1.149 63.236 62.100 -0.021 0.000 1.141 66 T CB -0.352 68.531 68.868 0.025 0.000 0.869 66 T HN 0.457 nan 8.240 nan 0.000 0.437 67 N N 1.486 120.080 118.700 -0.175 0.000 2.223 67 N HA 0.007 4.747 4.740 -0.000 0.000 0.185 67 N C 2.146 177.368 175.510 -0.480 0.000 1.016 67 N CA 1.147 54.110 53.050 -0.144 0.000 0.863 67 N CB -0.322 38.206 38.487 0.068 0.000 0.983 67 N HN 0.423 nan 8.380 nan 0.000 0.429 68 A N 1.383 123.666 122.820 -0.895 0.000 1.877 68 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 68 A C 2.334 179.574 177.584 -0.575 0.000 1.186 68 A CA 0.845 52.097 52.037 -1.308 0.000 0.620 68 A CB -0.735 17.773 19.000 -0.820 0.000 0.822 68 A HN 0.265 nan 8.150 nan 0.000 0.443 69 L N -0.893 120.111 121.223 -0.366 0.000 2.093 69 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 69 L C 2.724 179.479 176.870 -0.192 0.000 1.085 69 L CA 1.200 55.882 54.840 -0.263 0.000 0.755 69 L CB -0.226 41.605 42.059 -0.379 0.000 0.904 69 L HN 0.322 nan 8.230 nan 0.000 0.435 70 R N -1.148 119.249 120.500 -0.171 0.000 2.115 70 R HA -0.083 4.257 4.340 -0.000 0.000 0.230 70 R C 2.145 178.404 176.300 -0.068 0.000 1.111 70 R CA 1.564 57.611 56.100 -0.089 0.000 0.976 70 R CB -0.134 30.134 30.300 -0.052 0.000 0.870 70 R HN 0.398 nan 8.270 nan 0.000 0.445 71 S N -0.120 115.516 115.700 -0.107 0.000 2.452 71 S HA 0.092 4.562 4.470 -0.000 0.000 0.225 71 S C 1.539 176.097 174.600 -0.070 0.000 1.057 71 S CA 0.442 58.620 58.200 -0.036 0.000 0.949 71 S CB 0.278 63.549 63.200 0.119 0.000 0.836 71 S HN 0.101 nan 8.310 nan 0.000 0.518 72 M N 1.454 120.947 119.600 -0.178 0.000 2.561 72 M HA 0.296 4.776 4.480 -0.000 0.000 0.238 72 M C 0.457 176.765 176.300 0.013 0.000 1.131 72 M CA 0.082 55.285 55.300 -0.163 0.000 1.046 72 M CB -1.425 30.945 32.600 -0.383 0.000 1.532 72 M HN 0.190 nan 8.290 nan 0.000 0.497 73 Q N 0.968 120.766 119.800 -0.004 0.000 2.300 73 Q HA 0.374 4.713 4.340 -0.000 0.000 0.280 73 Q C 1.210 177.255 176.000 0.074 0.000 1.033 73 Q CA 1.572 57.389 55.803 0.023 0.000 0.903 73 Q CB 0.218 28.948 28.738 -0.014 0.000 1.195 73 Q HN 0.670 nan 8.270 nan 0.000 0.386 74 G N 3.471 112.320 108.800 0.082 0.000 2.184 74 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.264 74 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.264 74 G C -0.050 174.918 174.900 0.114 0.000 0.975 74 G CA 0.154 45.302 45.100 0.080 0.000 0.642 74 G HN 0.664 nan 8.290 nan 0.000 0.536 75 F N 3.054 123.014 119.950 0.017 0.000 2.538 75 F HA 0.508 5.035 4.527 -0.000 0.000 0.371 75 F C -1.723 174.123 175.800 0.077 0.000 1.087 75 F CA -1.837 56.180 58.000 0.029 0.000 1.250 75 F CB 0.964 39.965 39.000 0.001 0.000 1.110 75 F HN -0.046 nan 8.300 nan 0.000 0.570 76 P HA 0.080 nan 4.420 nan 0.000 0.274 76 P C -1.298 175.825 177.300 -0.295 0.000 1.291 76 P CA 0.278 63.149 63.100 -0.381 0.000 0.815 76 P CB 0.047 31.512 31.700 -0.391 0.000 0.897 77 F N 5.088 124.983 119.950 -0.090 0.000 2.499 77 F HA 0.367 4.894 4.527 0.000 0.000 0.333 77 F C -0.389 175.473 175.800 0.104 0.000 1.138 77 F CA -0.928 57.100 58.000 0.046 0.000 0.945 77 F CB 0.654 39.795 39.000 0.236 0.000 1.181 77 F HN 0.235 nan 8.300 nan 0.000 0.435 78 Y N 5.333 125.369 120.300 -0.439 0.000 3.125 78 Y HA -0.293 4.257 4.550 0.001 0.000 0.200 78 Y C 0.835 176.639 175.900 -0.160 0.000 1.373 78 Y CA 1.209 59.101 58.100 -0.347 0.000 1.180 78 Y CB -1.933 36.269 38.460 -0.431 0.000 1.381 78 Y HN 0.845 nan 8.280 nan 0.000 0.501 79 D N -2.788 117.600 120.400 -0.020 0.000 2.705 79 D HA -0.241 4.398 4.640 -0.000 0.000 0.187 79 D C 0.250 176.547 176.300 -0.005 0.000 1.015 79 D CA 1.843 55.832 54.000 -0.018 0.000 1.030 79 D CB -0.453 40.346 40.800 -0.001 0.000 1.100 79 D HN 0.549 nan 8.370 nan 0.000 0.439 80 K N 0.822 121.241 120.400 0.032 0.000 2.244 80 K HA 0.396 4.716 4.320 -0.000 0.000 0.260 80 K C -2.640 174.001 176.600 0.069 0.000 0.951 80 K CA -1.886 54.431 56.287 0.050 0.000 0.826 80 K CB 1.963 34.507 32.500 0.074 0.000 1.108 80 K HN -0.059 nan 8.250 nan 0.000 0.433 81 P HA 0.067 nan 4.420 nan 0.000 0.276 81 P C -0.629 176.724 177.300 0.089 0.000 1.230 81 P CA 0.022 63.150 63.100 0.046 0.000 0.776 81 P CB 0.641 32.352 31.700 0.019 0.000 0.888 82 M N 3.009 122.688 119.600 0.131 0.000 2.235 82 M HA 0.263 4.743 4.480 -0.000 0.000 0.351 82 M C 0.923 177.261 176.300 0.063 0.000 1.178 82 M CA 0.243 55.617 55.300 0.123 0.000 1.143 82 M CB 0.864 33.571 32.600 0.178 0.000 1.530 82 M HN 0.203 nan 8.290 nan 0.000 0.461 83 R N 3.707 124.219 120.500 0.021 0.000 2.337 83 R HA 0.620 4.960 4.340 -0.000 0.000 0.319 83 R C -1.693 174.582 176.300 -0.042 0.000 0.954 83 R CA -0.342 55.759 56.100 0.001 0.000 0.840 83 R CB 0.776 31.084 30.300 0.014 0.000 1.164 83 R HN 0.703 nan 8.270 nan 0.000 0.472 84 I N 3.506 124.049 120.570 -0.045 0.000 2.436 84 I HA 0.343 4.513 4.170 -0.000 0.000 0.289 84 I C -0.253 175.800 176.117 -0.107 0.000 1.010 84 I CA -0.695 60.549 61.300 -0.093 0.000 1.098 84 I CB 2.123 40.062 38.000 -0.101 0.000 1.266 84 I HN 0.439 nan 8.210 nan 0.000 0.434 85 Q N 3.724 123.488 119.800 -0.060 0.000 2.496 85 Q HA 0.517 4.857 4.340 -0.000 0.000 0.286 85 Q C -1.534 174.402 176.000 -0.107 0.000 1.103 85 Q CA -1.043 54.709 55.803 -0.085 0.000 0.813 85 Q CB 2.702 31.479 28.738 0.065 0.000 1.444 85 Q HN 0.378 nan 8.270 nan 0.000 0.443 86 Y N 0.413 120.749 120.300 0.060 0.000 2.397 86 Y HA 0.305 4.855 4.550 -0.000 0.000 0.335 86 Y C 0.595 176.550 175.900 0.092 0.000 1.213 86 Y CA -0.356 57.784 58.100 0.066 0.000 1.391 86 Y CB 0.466 38.947 38.460 0.035 0.000 1.293 86 Y HN 0.595 nan 8.280 nan 0.000 0.557 87 A N 2.243 125.244 122.820 0.301 0.000 2.445 87 A HA 0.453 4.773 4.320 -0.000 0.000 0.242 87 A C 1.452 179.139 177.584 0.171 0.000 1.075 87 A CA 0.000 52.196 52.037 0.264 0.000 0.777 87 A CB 0.085 19.287 19.000 0.337 0.000 1.013 87 A HN 0.969 nan 8.150 nan 0.000 0.493 88 K N 0.978 121.445 120.400 0.112 0.000 2.002 88 K HA 0.063 4.383 4.320 -0.000 0.000 0.209 88 K C 1.111 177.744 176.600 0.056 0.000 1.048 88 K CA 2.213 58.535 56.287 0.059 0.000 0.930 88 K CB -1.169 31.344 32.500 0.021 0.000 0.714 88 K HN 1.444 nan 8.250 nan 0.000 0.438 89 T N -1.891 112.697 114.554 0.057 0.000 2.930 89 T HA 0.475 4.825 4.350 -0.000 0.000 0.290 89 T C -0.959 173.777 174.700 0.059 0.000 1.052 89 T CA -0.857 61.268 62.100 0.042 0.000 1.017 89 T CB 1.535 70.410 68.868 0.012 0.000 1.137 89 T HN 0.223 nan 8.240 nan 0.000 0.511 90 D N 1.684 122.115 120.400 0.053 0.000 2.414 90 D HA 0.262 4.902 4.640 -0.000 0.000 0.242 90 D C 0.464 176.774 176.300 0.016 0.000 1.129 90 D CA 0.242 54.278 54.000 0.060 0.000 0.885 90 D CB 1.043 41.872 40.800 0.048 0.000 1.198 90 D HN 0.510 nan 8.370 nan 0.000 0.437 91 S N 0.834 116.543 115.700 0.015 0.000 2.617 91 S HA -0.010 4.460 4.470 -0.000 0.000 0.259 91 S C 0.896 175.471 174.600 -0.042 0.000 1.301 91 S CA -0.598 57.583 58.200 -0.031 0.000 0.984 91 S CB 0.630 63.818 63.200 -0.019 0.000 0.954 91 S HN 0.370 nan 8.310 nan 0.000 0.572 92 D N 0.359 120.725 120.400 -0.056 0.000 2.347 92 D HA 0.069 4.709 4.640 -0.000 0.000 0.215 92 D C 1.300 177.574 176.300 -0.043 0.000 0.976 92 D CA 0.416 54.386 54.000 -0.049 0.000 0.884 92 D CB -0.014 40.755 40.800 -0.053 0.000 0.915 92 D HN 0.388 nan 8.370 nan 0.000 0.526 93 I N -0.282 120.262 120.570 -0.044 0.000 3.228 93 I HA -0.068 4.101 4.170 -0.000 0.000 0.279 93 I C 1.291 177.373 176.117 -0.058 0.000 1.221 93 I CA 0.348 61.623 61.300 -0.042 0.000 1.458 93 I CB 0.487 38.467 38.000 -0.033 0.000 1.105 93 I HN -0.126 nan 8.210 nan 0.000 0.445 94 I N 0.386 120.909 120.570 -0.078 0.000 2.810 94 I HA 0.060 4.230 4.170 -0.000 0.000 0.262 94 I C 2.653 178.706 176.117 -0.107 0.000 1.131 94 I CA 1.101 62.319 61.300 -0.138 0.000 1.453 94 I CB -1.441 36.406 38.000 -0.255 0.000 1.161 94 I HN 0.120 nan 8.210 nan 0.000 0.444 95 A N 1.446 124.225 122.820 -0.068 0.000 1.877 95 A HA -0.047 4.272 4.320 -0.000 0.000 0.216 95 A C 1.716 179.278 177.584 -0.037 0.000 1.186 95 A CA 2.089 54.100 52.037 -0.043 0.000 0.620 95 A CB -0.626 18.357 19.000 -0.028 0.000 0.822 95 A HN 0.390 nan 8.150 nan 0.000 0.443 96 K N 0.000 120.378 120.400 -0.036 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 -0.029 0.000 0.838 96 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543