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 1k5j_1_C DATA FIRST_RESID 16 DATA SEQUENCE SLIWGCELNE QNKTFEFKXX XXXXXXEHQL ALRTVCLGDK AKDEFHIVEI DATA SEQUENCE VTXXXXXXKS VPIATLKPSI LPMATMVGIE LTPPVTFRLK AGSGPLYISG DATA SEQUENCE QHV 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 16 S HA 0.000 nan 4.470 nan 0.000 0.327 16 S C 0.000 174.629 174.600 0.049 0.000 1.055 16 S CA 0.000 58.218 58.200 0.030 0.000 1.107 16 S CB 0.000 63.212 63.200 0.020 0.000 0.593 17 L N 5.480 126.745 121.223 0.071 0.000 2.516 17 L HA 0.657 4.997 4.340 -0.001 0.000 0.267 17 L C -0.382 176.561 176.870 0.121 0.000 0.957 17 L CA -0.563 54.335 54.840 0.096 0.000 0.860 17 L CB 1.697 43.834 42.059 0.129 0.000 1.265 17 L HN 0.787 nan 8.230 nan 0.000 0.403 18 I N 1.392 122.022 120.570 0.099 0.000 2.710 18 I HA 0.315 4.485 4.170 -0.001 0.000 0.286 18 I C -0.993 175.236 176.117 0.187 0.000 1.181 18 I CA 0.286 61.651 61.300 0.109 0.000 1.430 18 I CB 0.511 38.540 38.000 0.048 0.000 1.367 18 I HN 0.855 nan 8.210 nan 0.000 0.577 19 W N 6.301 127.575 121.300 -0.045 0.000 2.975 19 W HA 0.799 5.460 4.660 0.002 0.000 0.342 19 W C -0.833 175.621 176.519 -0.108 0.000 1.168 19 W CA -0.326 56.987 57.345 -0.053 0.000 1.141 19 W CB 1.904 31.329 29.460 -0.059 0.000 1.445 19 W HN 0.884 nan 8.180 nan 0.000 0.560 20 G N 0.935 108.967 108.800 -1.279 0.000 2.556 20 G HA2 0.543 4.502 3.960 -0.001 0.000 0.294 20 G HA3 0.543 4.502 3.960 -0.001 0.000 0.294 20 G C -1.683 172.305 174.900 -1.520 0.000 1.516 20 G CA -0.235 44.064 45.100 -1.335 0.000 0.824 20 G HN 1.389 nan 8.290 nan 0.000 0.535 21 C N -0.339 118.220 119.300 -1.234 0.000 3.173 21 C HA 0.922 5.382 4.460 -0.001 0.000 0.310 21 C C -0.786 173.920 174.990 -0.474 0.000 1.306 21 C CA -0.940 57.469 59.018 -1.014 0.000 1.426 21 C CB 1.443 28.207 27.740 -1.627 0.000 1.800 21 C HN 1.119 nan 8.230 nan 0.000 0.470 22 E N 1.335 121.363 120.200 -0.287 0.000 2.199 22 E HA 0.753 5.103 4.350 -0.001 0.000 0.269 22 E C -1.575 174.967 176.600 -0.095 0.000 0.899 22 E CA -0.595 55.728 56.400 -0.130 0.000 0.772 22 E CB 1.415 31.111 29.700 -0.007 0.000 1.155 22 E HN 0.770 nan 8.360 nan 0.000 0.408 23 L N 4.008 125.166 121.223 -0.109 0.000 2.346 23 L HA 0.575 4.915 4.340 -0.001 0.000 0.274 23 L C -0.542 176.303 176.870 -0.041 0.000 1.007 23 L CA -0.895 53.938 54.840 -0.011 0.000 0.818 23 L CB 1.648 43.729 42.059 0.035 0.000 1.284 23 L HN 0.704 nan 8.230 nan 0.000 0.424 24 N N -0.844 117.859 118.700 0.005 0.000 3.106 24 N HA 0.140 4.880 4.740 -0.001 0.000 0.253 24 N C 0.059 175.579 175.510 0.018 0.000 1.506 24 N CA -0.934 52.117 53.050 0.001 0.000 0.876 24 N CB 0.791 39.267 38.487 -0.019 0.000 1.452 24 N HN 0.467 nan 8.380 nan 0.000 0.542 25 E N -1.259 118.947 120.200 0.010 0.000 2.086 25 E HA -0.330 4.020 4.350 -0.001 0.000 0.200 25 E C 1.906 178.515 176.600 0.015 0.000 1.012 25 E CA 2.918 59.321 56.400 0.006 0.000 0.812 25 E CB -0.130 29.570 29.700 -0.001 0.000 0.743 25 E HN 0.669 nan 8.360 nan 0.000 0.453 26 Q N 0.132 119.942 119.800 0.018 0.000 2.311 26 Q HA 0.018 4.358 4.340 -0.001 0.000 0.203 26 Q C 0.554 176.575 176.000 0.035 0.000 0.954 26 Q CA 1.074 56.891 55.803 0.023 0.000 0.885 26 Q CB 0.037 28.787 28.738 0.021 0.000 0.963 26 Q HN 0.196 nan 8.270 nan 0.000 0.471 27 N N -0.106 118.621 118.700 0.045 0.000 2.750 27 N HA 0.181 4.921 4.740 -0.001 0.000 0.253 27 N C -0.468 175.092 175.510 0.084 0.000 1.408 27 N CA -0.190 52.902 53.050 0.069 0.000 0.780 27 N CB 1.230 39.769 38.487 0.087 0.000 1.191 27 N HN 0.366 nan 8.380 nan 0.000 0.511 28 K N -0.140 120.304 120.400 0.074 0.000 2.442 28 K HA 0.022 4.342 4.320 -0.001 0.000 0.198 28 K C 0.312 176.987 176.600 0.125 0.000 1.042 28 K CA 0.846 57.182 56.287 0.082 0.000 0.958 28 K CB 0.247 32.782 32.500 0.059 0.000 0.766 28 K HN 0.178 nan 8.250 nan 0.000 0.474 29 T N 0.186 114.826 114.554 0.143 0.000 2.893 29 T HA 0.488 4.837 4.350 -0.001 0.000 0.291 29 T C -1.517 173.350 174.700 0.278 0.000 1.028 29 T CA -0.586 61.627 62.100 0.188 0.000 0.995 29 T CB 1.415 70.351 68.868 0.114 0.000 1.051 29 T HN 0.004 nan 8.240 nan 0.000 0.470 30 F N 1.881 121.951 119.950 0.200 0.000 2.588 30 F HA 0.513 5.039 4.527 -0.002 0.000 0.314 30 F C -0.695 175.291 175.800 0.309 0.000 1.134 30 F CA -0.673 57.478 58.000 0.252 0.000 0.961 30 F CB 1.561 40.741 39.000 0.301 0.000 1.239 30 F HN 0.532 nan 8.300 nan 0.000 0.448 31 E N 5.729 125.719 120.200 -0.350 0.000 2.171 31 E HA 0.300 4.649 4.350 -0.001 0.000 0.271 31 E C -1.865 174.729 176.600 -0.010 0.000 0.916 31 E CA -0.859 55.489 56.400 -0.086 0.000 0.774 31 E CB 1.442 31.061 29.700 -0.135 0.000 1.128 31 E HN 0.529 nan 8.360 nan 0.000 0.403 32 F N 4.238 124.272 119.950 0.139 0.000 2.313 32 F HA 0.499 5.024 4.527 -0.003 0.000 0.369 32 F C -0.273 175.538 175.800 0.019 0.000 1.109 32 F CA -0.267 57.862 58.000 0.214 0.000 1.132 32 F CB -0.103 39.032 39.000 0.225 0.000 1.291 32 F HN 0.481 nan 8.300 nan 0.000 0.496 43 H N 0.604 119.692 119.070 0.031 0.000 2.551 43 H HA 0.676 5.234 4.556 0.003 0.000 0.358 43 H C 0.110 175.504 175.328 0.109 0.000 1.151 43 H CA 0.655 56.749 56.048 0.077 0.000 1.374 43 H CB 1.387 31.198 29.762 0.082 0.000 1.473 43 H HN 0.581 nan 8.280 nan 0.000 0.574 44 Q N 1.919 121.856 119.800 0.229 0.000 2.295 44 Q HA 0.321 4.660 4.340 -0.001 0.000 0.268 44 Q C -1.904 174.117 176.000 0.035 0.000 1.010 44 Q CA -0.629 55.258 55.803 0.140 0.000 0.856 44 Q CB 1.920 30.692 28.738 0.057 0.000 1.349 44 Q HN 0.614 nan 8.270 nan 0.000 0.412 45 L N 3.061 124.227 121.223 -0.096 0.000 2.280 45 L HA 0.784 5.124 4.340 -0.001 0.000 0.287 45 L C -0.886 175.841 176.870 -0.239 0.000 1.023 45 L CA -0.426 54.166 54.840 -0.413 0.000 0.819 45 L CB 1.341 42.783 42.059 -1.029 0.000 1.212 45 L HN 0.828 nan 8.230 nan 0.000 0.420 46 A N 6.715 129.429 122.820 -0.177 0.000 2.249 46 A HA 0.564 4.883 4.320 -0.001 0.000 0.314 46 A C -0.452 177.084 177.584 -0.080 0.000 1.290 46 A CA -0.578 51.406 52.037 -0.089 0.000 0.893 46 A CB 0.518 19.491 19.000 -0.045 0.000 1.165 46 A HN 0.728 nan 8.150 nan 0.000 0.530 47 L N 2.587 123.781 121.223 -0.048 0.000 2.417 47 L HA 0.365 4.705 4.340 -0.001 0.000 0.268 47 L C 1.145 178.021 176.870 0.008 0.000 1.158 47 L CA -0.694 54.139 54.840 -0.011 0.000 0.819 47 L CB 0.630 42.695 42.059 0.010 0.000 1.112 47 L HN 0.812 nan 8.230 nan 0.000 0.458 48 R N 0.395 120.908 120.500 0.022 0.000 2.306 48 R HA 0.238 4.578 4.340 -0.001 0.000 0.183 48 R C 0.247 176.553 176.300 0.009 0.000 0.937 48 R CA 0.732 56.841 56.100 0.015 0.000 1.118 48 R CB 0.240 30.549 30.300 0.016 0.000 1.224 48 R HN 0.799 nan 8.270 nan 0.000 0.597 49 T N -1.865 112.693 114.554 0.006 0.000 2.868 49 T HA 0.677 5.026 4.350 -0.001 0.000 0.306 49 T C -0.809 173.886 174.700 -0.008 0.000 1.224 49 T CA -0.726 61.373 62.100 -0.001 0.000 1.012 49 T CB 2.342 71.206 68.868 -0.007 0.000 1.221 49 T HN -0.165 nan 8.240 nan 0.000 0.499 50 V N 1.178 121.089 119.914 -0.004 0.000 2.577 50 V HA 0.761 4.881 4.120 -0.001 0.000 0.303 50 V C -0.001 176.094 176.094 0.001 0.000 1.042 50 V CA -0.729 61.565 62.300 -0.009 0.000 0.872 50 V CB 1.074 32.893 31.823 -0.006 0.000 0.998 50 V HN 1.504 nan 8.190 nan 0.000 0.423 51 C N 3.901 123.211 119.300 0.016 0.000 3.170 51 C HA 0.805 5.264 4.460 -0.001 0.000 0.319 51 C C -0.802 174.188 174.990 0.001 0.000 1.260 51 C CA -1.111 57.919 59.018 0.020 0.000 1.374 51 C CB 0.631 28.399 27.740 0.046 0.000 1.739 51 C HN 0.781 nan 8.230 nan 0.000 0.479 52 L N 2.316 123.497 121.223 -0.070 0.000 2.379 52 L HA 0.672 5.012 4.340 -0.001 0.000 0.269 52 L C 1.160 177.997 176.870 -0.056 0.000 1.084 52 L CA 0.052 54.783 54.840 -0.182 0.000 0.802 52 L CB 0.794 42.677 42.059 -0.293 0.000 1.175 52 L HN 1.076 nan 8.230 nan 0.000 0.448 53 G N -0.079 108.646 108.800 -0.125 0.000 2.539 53 G HA2 0.109 4.069 3.960 -0.001 0.000 0.258 53 G HA3 0.109 4.069 3.960 -0.001 0.000 0.258 53 G C 0.540 175.438 174.900 -0.003 0.000 1.202 53 G CA -0.308 44.828 45.100 0.059 0.000 0.851 53 G HN 0.853 nan 8.290 nan 0.000 0.556 54 D N 0.190 120.606 120.400 0.027 0.000 2.310 54 D HA -0.074 4.565 4.640 -0.001 0.000 0.212 54 D C 1.288 177.582 176.300 -0.011 0.000 0.965 54 D CA 0.752 54.750 54.000 -0.002 0.000 0.879 54 D CB 0.229 41.031 40.800 0.003 0.000 0.921 54 D HN 0.225 nan 8.370 nan 0.000 0.510 55 K N 0.303 120.700 120.400 -0.006 0.000 2.387 55 K HA 0.347 4.667 4.320 -0.001 0.000 0.198 55 K C 0.445 177.038 176.600 -0.011 0.000 1.022 55 K CA -0.172 56.111 56.287 -0.006 0.000 1.128 55 K CB 0.552 33.053 32.500 0.003 0.000 0.853 55 K HN 0.212 nan 8.250 nan 0.000 0.523 56 A N 1.748 124.549 122.820 -0.032 0.000 2.462 56 A HA 0.082 4.401 4.320 -0.001 0.000 0.243 56 A C 0.215 177.816 177.584 0.028 0.000 1.076 56 A CA -0.144 51.883 52.037 -0.015 0.000 0.773 56 A CB 0.094 19.010 19.000 -0.141 0.000 1.010 56 A HN 0.179 nan 8.150 nan 0.000 0.493 57 K N 1.007 121.462 120.400 0.092 0.000 2.489 57 K HA -0.040 4.280 4.320 -0.001 0.000 0.278 57 K C -0.295 176.355 176.600 0.083 0.000 1.000 57 K CA 0.113 56.441 56.287 0.068 0.000 1.012 57 K CB 0.319 32.848 32.500 0.048 0.000 0.903 57 K HN 0.681 nan 8.250 nan 0.000 0.485 58 D N 4.701 125.106 120.400 0.009 0.000 2.597 58 D HA -0.012 4.627 4.640 -0.001 0.000 0.228 58 D C -0.707 175.546 176.300 -0.079 0.000 1.120 58 D CA 0.214 54.192 54.000 -0.037 0.000 1.083 58 D CB -0.187 40.580 40.800 -0.056 0.000 1.116 58 D HN 0.551 nan 8.370 nan 0.000 0.487 59 E N -0.216 119.958 120.200 -0.043 0.000 2.458 59 E HA 0.326 4.676 4.350 -0.001 0.000 0.278 59 E C -0.790 175.757 176.600 -0.089 0.000 1.004 59 E CA -1.021 55.300 56.400 -0.133 0.000 0.823 59 E CB 0.336 29.996 29.700 -0.067 0.000 1.396 59 E HN -0.046 nan 8.360 nan 0.000 0.463 60 F N 0.962 120.949 119.950 0.062 0.000 2.484 60 F HA 0.233 4.760 4.527 -0.001 0.000 0.360 60 F C 0.251 176.072 175.800 0.036 0.000 1.101 60 F CA 0.283 58.336 58.000 0.087 0.000 1.251 60 F CB 0.474 39.495 39.000 0.035 0.000 1.132 60 F HN 0.365 nan 8.300 nan 0.000 0.570 61 H N 3.421 122.601 119.070 0.185 0.000 2.489 61 H HA 0.602 5.157 4.556 -0.001 0.000 0.343 61 H C -0.636 174.754 175.328 0.104 0.000 1.086 61 H CA -0.625 55.481 56.048 0.097 0.000 1.198 61 H CB 1.398 31.181 29.762 0.035 0.000 1.490 61 H HN 0.404 nan 8.280 nan 0.000 0.504 62 I N 3.005 123.670 120.570 0.158 0.000 2.466 62 I HA 0.263 4.433 4.170 -0.001 0.000 0.289 62 I C -0.793 175.388 176.117 0.108 0.000 1.026 62 I CA -0.986 60.384 61.300 0.117 0.000 1.078 62 I CB 2.092 40.136 38.000 0.074 0.000 1.249 62 I HN 0.267 nan 8.210 nan 0.000 0.429 63 V N 7.364 127.346 119.914 0.113 0.000 2.513 63 V HA 0.603 4.722 4.120 -0.001 0.000 0.299 63 V C -0.562 175.618 176.094 0.143 0.000 1.035 63 V CA 0.048 62.428 62.300 0.134 0.000 0.889 63 V CB 1.831 33.732 31.823 0.130 0.000 0.988 63 V HN 0.902 nan 8.190 nan 0.000 0.440 64 E N 6.155 126.452 120.200 0.162 0.000 2.369 64 E HA 0.600 4.950 4.350 -0.001 0.000 0.270 64 E C -1.333 175.368 176.600 0.168 0.000 0.909 64 E CA -1.061 55.423 56.400 0.140 0.000 0.775 64 E CB 2.628 32.381 29.700 0.087 0.000 1.270 64 E HN 0.597 nan 8.360 nan 0.000 0.445 65 I N 1.787 122.425 120.570 0.112 0.000 2.385 65 I HA 0.279 4.449 4.170 -0.001 0.000 0.294 65 I C -0.676 175.431 176.117 -0.017 0.000 0.988 65 I CA -1.157 60.151 61.300 0.014 0.000 1.265 65 I CB 1.750 39.744 38.000 -0.011 0.000 1.388 65 I HN 0.342 nan 8.210 nan 0.000 0.480 66 V N 4.804 124.683 119.914 -0.059 0.000 2.495 66 V HA 0.625 4.744 4.120 -0.001 0.000 0.298 66 V C 0.133 176.193 176.094 -0.057 0.000 1.031 66 V CA -0.407 61.872 62.300 -0.036 0.000 0.871 66 V CB 1.562 33.377 31.823 -0.014 0.000 0.988 66 V HN 0.926 nan 8.190 nan 0.000 0.432 75 S N 1.312 117.014 115.700 0.004 0.000 2.472 75 S HA 0.680 5.150 4.470 -0.001 0.000 0.303 75 S C -0.680 173.931 174.600 0.018 0.000 1.099 75 S CA -0.713 57.494 58.200 0.012 0.000 1.077 75 S CB 1.904 65.115 63.200 0.019 0.000 1.031 75 S HN 0.221 nan 8.310 nan 0.000 0.487 76 V N 3.784 123.713 119.914 0.026 0.000 2.380 76 V HA 0.404 4.524 4.120 -0.001 0.000 0.286 76 V C -2.606 173.518 176.094 0.051 0.000 1.015 76 V CA -1.948 60.371 62.300 0.032 0.000 0.834 76 V CB 1.245 33.085 31.823 0.027 0.000 1.009 76 V HN 0.741 nan 8.190 nan 0.000 0.428 77 P HA 0.215 nan 4.420 nan 0.000 0.267 77 P C 0.743 178.079 177.300 0.061 0.000 1.205 77 P CA 0.259 63.393 63.100 0.056 0.000 0.765 77 P CB 0.515 32.237 31.700 0.036 0.000 0.828 78 I N 0.472 121.091 120.570 0.081 0.000 4.403 78 I HA 0.648 4.817 4.170 -0.001 0.000 0.331 78 I C 0.193 176.351 176.117 0.069 0.000 1.327 78 I CA -0.234 61.114 61.300 0.079 0.000 1.175 78 I CB 0.669 38.734 38.000 0.109 0.000 1.165 78 I HN 0.152 nan 8.210 nan 0.000 0.413 79 A N 0.625 123.488 122.820 0.072 0.000 2.577 79 A HA 0.748 5.068 4.320 -0.001 0.000 0.297 79 A C -0.771 176.860 177.584 0.079 0.000 1.060 79 A CA -0.299 51.778 52.037 0.067 0.000 0.697 79 A CB 1.362 20.400 19.000 0.063 0.000 1.281 79 A HN 0.081 nan 8.150 nan 0.000 0.402 80 T N 2.815 117.419 114.554 0.082 0.000 2.847 80 T HA 0.617 4.967 4.350 -0.001 0.000 0.291 80 T C -0.551 174.247 174.700 0.162 0.000 0.998 80 T CA -0.123 62.050 62.100 0.121 0.000 0.967 80 T CB 0.266 69.175 68.868 0.069 0.000 0.954 80 T HN 0.507 nan 8.240 nan 0.000 0.441 81 L N 2.406 123.748 121.223 0.198 0.000 2.301 81 L HA 0.779 5.118 4.340 -0.001 0.000 0.264 81 L C -0.301 176.674 176.870 0.175 0.000 1.016 81 L CA -1.141 53.785 54.840 0.144 0.000 0.821 81 L CB 2.298 44.378 42.059 0.036 0.000 1.346 81 L HN 0.407 nan 8.230 nan 0.000 0.429 82 K N 1.076 121.501 120.400 0.041 0.000 2.587 82 K HA 0.293 4.612 4.320 -0.001 0.000 0.256 82 K C -2.471 174.068 176.600 -0.101 0.000 0.974 82 K CA -1.199 55.041 56.287 -0.079 0.000 0.855 82 K CB 2.591 34.893 32.500 -0.330 0.000 1.292 82 K HN 0.040 nan 8.250 nan 0.000 0.444 83 P HA -0.283 nan 4.420 nan 0.000 0.219 83 P C 0.857 178.112 177.300 -0.074 0.000 1.161 83 P CA 1.914 64.956 63.100 -0.097 0.000 0.909 83 P CB 0.192 31.838 31.700 -0.090 0.000 0.793 84 S N -2.896 112.752 115.700 -0.086 0.000 2.603 84 S HA 0.052 4.522 4.470 -0.001 0.000 0.220 84 S C 1.525 176.093 174.600 -0.054 0.000 0.967 84 S CA 0.339 58.499 58.200 -0.066 0.000 0.920 84 S CB -0.675 62.482 63.200 -0.071 0.000 0.773 84 S HN -0.060 nan 8.310 nan 0.000 0.529 85 I N -0.105 120.431 120.570 -0.057 0.000 3.570 85 I HA 0.455 4.624 4.170 -0.001 0.000 0.270 85 I C 0.434 176.557 176.117 0.010 0.000 1.162 85 I CA 0.371 61.663 61.300 -0.014 0.000 1.413 85 I CB -0.220 37.785 38.000 0.009 0.000 1.437 85 I HN 0.308 nan 8.210 nan 0.000 0.457 86 L N 4.141 125.370 121.223 0.010 0.000 2.595 86 L HA 0.281 4.621 4.340 -0.001 0.000 0.259 86 L C -2.102 174.766 176.870 -0.002 0.000 1.033 86 L CA -0.868 53.983 54.840 0.019 0.000 0.901 86 L CB 2.198 44.288 42.059 0.052 0.000 1.151 86 L HN -0.118 nan 8.230 nan 0.000 0.453 87 P HA -0.066 nan 4.420 nan 0.000 0.230 87 P C 0.078 177.359 177.300 -0.033 0.000 1.158 87 P CA 0.734 63.809 63.100 -0.041 0.000 0.769 87 P CB 0.329 32.007 31.700 -0.037 0.000 0.807 88 M N -2.883 116.710 119.600 -0.012 0.000 2.773 88 M HA 0.778 5.257 4.480 -0.001 0.000 0.270 88 M C -2.292 174.011 176.300 0.006 0.000 1.238 88 M CA -1.168 54.129 55.300 -0.005 0.000 0.832 88 M CB 2.268 34.865 32.600 -0.004 0.000 1.672 88 M HN -0.252 nan 8.290 nan 0.000 0.480 89 A N 0.589 123.414 122.820 0.008 0.000 2.520 89 A HA 0.774 5.094 4.320 -0.001 0.000 0.298 89 A C -1.076 176.515 177.584 0.011 0.000 1.051 89 A CA -0.638 51.407 52.037 0.014 0.000 0.690 89 A CB 1.955 20.968 19.000 0.023 0.000 1.281 89 A HN 0.771 nan 8.150 nan 0.000 0.402 90 T N 4.102 118.662 114.554 0.011 0.000 2.743 90 T HA 0.444 4.793 4.350 -0.001 0.000 0.293 90 T C 0.139 174.847 174.700 0.013 0.000 0.945 90 T CA -0.198 61.908 62.100 0.009 0.000 1.030 90 T CB 0.191 69.064 68.868 0.007 0.000 0.912 90 T HN 0.521 nan 8.240 nan 0.000 0.483 91 M N 3.820 123.429 119.600 0.014 0.000 2.216 91 M HA 0.443 4.922 4.480 -0.001 0.000 0.356 91 M C -0.479 175.831 176.300 0.015 0.000 1.205 91 M CA -0.650 54.661 55.300 0.019 0.000 1.122 91 M CB 0.957 33.570 32.600 0.023 0.000 1.571 91 M HN 0.242 nan 8.290 nan 0.000 0.464 92 V N 1.113 121.037 119.914 0.016 0.000 2.638 92 V HA 0.637 4.757 4.120 -0.001 0.000 0.306 92 V C 0.835 176.937 176.094 0.013 0.000 1.052 92 V CA -0.348 61.960 62.300 0.012 0.000 0.885 92 V CB 1.654 33.483 31.823 0.011 0.000 0.999 92 V HN 1.081 nan 8.190 nan 0.000 0.424 93 G N 4.346 113.152 108.800 0.010 0.000 2.203 93 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.263 93 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.263 93 G C 0.016 174.924 174.900 0.012 0.000 1.012 93 G CA 0.460 45.565 45.100 0.009 0.000 0.749 93 G HN 0.651 nan 8.290 nan 0.000 0.512 94 I N 0.834 121.413 120.570 0.015 0.000 2.307 94 I HA 0.344 4.513 4.170 -0.001 0.000 0.287 94 I C 0.086 176.209 176.117 0.010 0.000 1.054 94 I CA -0.224 61.089 61.300 0.022 0.000 1.218 94 I CB 1.019 39.043 38.000 0.041 0.000 1.398 94 I HN 0.095 nan 8.210 nan 0.000 0.475 95 E N 6.728 126.932 120.200 0.007 0.000 2.176 95 E HA 0.608 4.958 4.350 -0.001 0.000 0.267 95 E C -1.203 175.402 176.600 0.008 0.000 0.893 95 E CA -0.517 55.880 56.400 -0.004 0.000 0.761 95 E CB 2.115 31.814 29.700 -0.002 0.000 1.133 95 E HN 0.431 nan 8.360 nan 0.000 0.409 96 L N 1.869 123.093 121.223 0.002 0.000 2.342 96 L HA 0.539 4.878 4.340 -0.001 0.000 0.271 96 L C -0.184 176.738 176.870 0.087 0.000 1.008 96 L CA -0.894 53.966 54.840 0.032 0.000 0.818 96 L CB 2.128 44.203 42.059 0.027 0.000 1.296 96 L HN 0.398 nan 8.230 nan 0.000 0.427 97 T N 3.033 117.639 114.554 0.086 0.000 2.749 97 T HA 0.338 4.687 4.350 -0.001 0.000 0.287 97 T C -2.349 172.413 174.700 0.104 0.000 0.970 97 T CA -1.081 61.082 62.100 0.105 0.000 0.980 97 T CB 1.007 69.906 68.868 0.052 0.000 0.924 97 T HN 0.359 nan 8.240 nan 0.000 0.456 98 P HA 0.223 nan 4.420 nan 0.000 0.268 98 P C -2.691 174.546 177.300 -0.105 0.000 1.208 98 P CA -1.157 61.892 63.100 -0.085 0.000 0.777 98 P CB -0.313 31.053 31.700 -0.556 0.000 0.875 99 P HA 0.295 nan 4.420 nan 0.000 0.286 99 P C -1.064 176.196 177.300 -0.066 0.000 1.261 99 P CA -0.452 62.561 63.100 -0.145 0.000 0.821 99 P CB 0.888 32.501 31.700 -0.146 0.000 1.013 100 V N -0.502 119.393 119.914 -0.033 0.000 2.808 100 V HA 0.564 4.684 4.120 -0.001 0.000 0.308 100 V C -0.333 175.627 176.094 -0.223 0.000 1.099 100 V CA -0.548 61.669 62.300 -0.138 0.000 0.920 100 V CB 1.730 33.434 31.823 -0.199 0.000 1.014 100 V HN 0.498 nan 8.190 nan 0.000 0.425 101 T N 4.140 118.531 114.554 -0.270 0.000 2.797 101 T HA 0.728 5.078 4.350 -0.001 0.000 0.279 101 T C -0.788 173.752 174.700 -0.267 0.000 0.991 101 T CA -0.028 61.969 62.100 -0.171 0.000 0.979 101 T CB 0.909 69.745 68.868 -0.054 0.000 0.943 101 T HN 0.430 nan 8.240 nan 0.000 0.444 102 F N 2.332 122.420 119.950 0.230 0.000 2.427 102 F HA 0.581 5.106 4.527 -0.002 0.000 0.346 102 F C 0.707 176.609 175.800 0.171 0.000 1.120 102 F CA -1.019 57.105 58.000 0.207 0.000 1.033 102 F CB 1.362 40.526 39.000 0.273 0.000 1.126 102 F HN 0.240 nan 8.300 nan 0.000 0.462 103 R N 3.246 123.910 120.500 0.274 0.000 2.599 103 R HA 0.570 4.909 4.340 -0.001 0.000 0.295 103 R C -1.558 174.836 176.300 0.157 0.000 0.963 103 R CA -1.062 55.148 56.100 0.183 0.000 0.883 103 R CB 1.385 31.754 30.300 0.114 0.000 1.171 103 R HN 0.659 nan 8.270 nan 0.000 0.450 104 L N 5.219 126.517 121.223 0.126 0.000 2.356 104 L HA 0.188 4.527 4.340 -0.001 0.000 0.282 104 L C 1.155 178.063 176.870 0.063 0.000 1.132 104 L CA 0.558 55.454 54.840 0.094 0.000 0.923 104 L CB 0.375 42.480 42.059 0.077 0.000 1.278 104 L HN 0.777 nan 8.230 nan 0.000 0.436 105 K N 3.080 123.518 120.400 0.064 0.000 2.097 105 K HA 0.046 4.366 4.320 -0.001 0.000 0.206 105 K C 0.292 176.903 176.600 0.018 0.000 1.049 105 K CA 1.153 57.465 56.287 0.042 0.000 0.933 105 K CB 0.217 32.744 32.500 0.044 0.000 0.717 105 K HN 0.700 nan 8.250 nan 0.000 0.442 106 A N -0.780 122.046 122.820 0.008 0.000 2.594 106 A HA 0.590 4.910 4.320 -0.001 0.000 0.295 106 A C -0.751 176.743 177.584 -0.150 0.000 1.071 106 A CA -0.160 51.854 52.037 -0.039 0.000 0.685 106 A CB 1.612 20.609 19.000 -0.006 0.000 1.285 106 A HN 0.338 nan 8.150 nan 0.000 0.405 107 G N -0.315 108.315 108.800 -0.283 0.000 2.697 107 G HA2 0.321 4.280 3.960 -0.001 0.000 0.686 107 G HA3 0.321 4.280 3.960 -0.001 0.000 0.686 107 G C 0.610 175.259 174.900 -0.419 0.000 1.179 107 G CA 0.385 45.037 45.100 -0.748 0.000 0.765 107 G HN 2.207 nan 8.290 nan 0.000 0.649 108 S N 0.739 116.252 115.700 -0.312 0.000 2.414 108 S HA 0.454 4.923 4.470 -0.001 0.000 0.227 108 S C 2.117 176.760 174.600 0.072 0.000 1.022 108 S CA 1.473 59.647 58.200 -0.043 0.000 0.958 108 S CB -0.249 62.955 63.200 0.006 0.000 0.797 108 S HN 2.929 nan 8.310 nan 0.000 0.493 109 G N 1.713 110.703 108.800 0.316 0.000 2.725 109 G HA2 -0.107 3.852 3.960 -0.001 0.000 0.220 109 G HA3 -0.107 3.852 3.960 -0.001 0.000 0.220 109 G C -3.111 171.795 174.900 0.010 0.000 1.357 109 G CA -0.509 44.677 45.100 0.144 0.000 0.866 109 G HN 0.499 nan 8.290 nan 0.000 0.548 110 P HA 0.446 nan 4.420 nan 0.000 0.271 110 P C -0.405 176.580 177.300 -0.525 0.000 1.218 110 P CA -0.095 62.803 63.100 -0.336 0.000 0.780 110 P CB 1.364 32.801 31.700 -0.439 0.000 0.901 111 L N 4.038 124.962 121.223 -0.498 0.000 2.356 111 L HA 0.475 4.814 4.340 -0.001 0.000 0.277 111 L C -1.128 175.443 176.870 -0.498 0.000 0.996 111 L CA -0.892 53.692 54.840 -0.427 0.000 0.822 111 L CB 0.951 42.925 42.059 -0.142 0.000 1.256 111 L HN 0.261 nan 8.230 nan 0.000 0.413 112 Y N 5.018 125.241 120.300 -0.130 0.000 2.361 112 Y HA 0.605 5.154 4.550 -0.001 0.000 0.332 112 Y C -0.035 175.743 175.900 -0.203 0.000 1.101 112 Y CA -0.775 57.212 58.100 -0.188 0.000 1.137 112 Y CB 1.651 40.004 38.460 -0.178 0.000 1.207 112 Y HN 0.344 nan 8.280 nan 0.000 0.463 113 I N 2.721 123.207 120.570 -0.140 0.000 2.466 113 I HA 0.373 4.542 4.170 -0.001 0.000 0.289 113 I C -0.617 175.366 176.117 -0.224 0.000 1.026 113 I CA -0.630 60.557 61.300 -0.188 0.000 1.078 113 I CB 1.905 39.718 38.000 -0.312 0.000 1.249 113 I HN 0.642 nan 8.210 nan 0.000 0.429 114 S N 4.024 119.685 115.700 -0.065 0.000 2.621 114 S HA 0.997 5.467 4.470 -0.001 0.000 0.302 114 S C -0.320 174.389 174.600 0.182 0.000 1.093 114 S CA -0.603 57.589 58.200 -0.013 0.000 1.017 114 S CB 2.468 65.645 63.200 -0.039 0.000 1.077 114 S HN 0.971 nan 8.310 nan 0.000 0.517 115 G N 0.324 109.304 108.800 0.299 0.000 2.495 115 G HA2 0.505 4.465 3.960 -0.001 0.000 0.294 115 G HA3 0.505 4.465 3.960 -0.001 0.000 0.294 115 G C -2.295 172.708 174.900 0.172 0.000 1.397 115 G CA -0.852 44.380 45.100 0.221 0.000 0.790 115 G HN 0.720 nan 8.290 nan 0.000 0.486 116 Q N 0.071 119.891 119.800 0.033 0.000 2.333 116 Q HA 0.548 4.888 4.340 -0.001 0.000 0.268 116 Q C -0.368 175.601 176.000 -0.052 0.000 1.007 116 Q CA -0.710 55.110 55.803 0.027 0.000 0.810 116 Q CB 1.514 30.261 28.738 0.015 0.000 1.264 116 Q HN 0.935 nan 8.270 nan 0.000 0.452 117 H N 1.354 120.421 119.070 -0.004 0.000 2.969 117 H HA 0.618 5.173 4.556 -0.001 0.000 0.269 117 H C 0.008 175.372 175.328 0.059 0.000 1.223 117 H CA 0.007 56.046 56.048 -0.015 0.000 1.400 117 H CB -0.195 29.631 29.762 0.106 0.000 1.500 117 H HN 0.665 nan 8.280 nan 0.000 0.486 118 V N 0.000 119.932 119.914 0.030 0.000 2.409 118 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 118 V CA 0.000 62.308 62.300 0.014 0.000 1.235 118 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 118 V HN 0.000 nan 8.190 nan 0.000 0.556