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 1i7r_1_E DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.308 176.300 0.014 0.000 1.140 0 M CA 0.000 55.305 55.300 0.008 0.000 0.988 0 M CB 0.000 32.614 32.600 0.023 0.000 1.302 1 I N 3.275 123.841 120.570 -0.006 0.000 2.618 1 I HA 0.083 4.253 4.170 -0.000 0.000 0.284 1 I C -0.086 176.073 176.117 0.069 0.000 1.146 1 I CA 0.843 62.137 61.300 -0.010 0.000 1.425 1 I CB 0.770 38.705 38.000 -0.109 0.000 1.383 1 I HN 0.707 nan 8.210 nan 0.000 0.562 2 Q N 7.080 126.939 119.800 0.098 0.000 2.263 2 Q HA 0.495 4.835 4.340 -0.000 0.000 0.266 2 Q C -1.233 174.881 176.000 0.190 0.000 1.002 2 Q CA -0.786 55.126 55.803 0.182 0.000 0.790 2 Q CB 2.589 31.415 28.738 0.148 0.000 1.272 2 Q HN 0.555 nan 8.270 nan 0.000 0.435 3 R N 0.989 121.651 120.500 0.269 0.000 2.561 3 R HA 0.435 4.775 4.340 -0.000 0.000 0.297 3 R C -0.627 175.789 176.300 0.193 0.000 0.969 3 R CA -0.674 55.550 56.100 0.206 0.000 0.879 3 R CB 2.300 32.714 30.300 0.190 0.000 1.178 3 R HN 0.347 nan 8.270 nan 0.000 0.445 4 T N 4.211 118.839 114.554 0.124 0.000 2.832 4 T HA 0.260 4.610 4.350 -0.000 0.000 0.296 4 T C -2.134 172.583 174.700 0.027 0.000 0.968 4 T CA -1.711 60.422 62.100 0.054 0.000 1.107 4 T CB 0.639 69.549 68.868 0.070 0.000 0.916 4 T HN 0.312 nan 8.240 nan 0.000 0.517 5 P HA 0.197 nan 4.420 nan 0.000 0.271 5 P C -0.631 176.678 177.300 0.015 0.000 1.226 5 P CA -0.250 62.841 63.100 -0.015 0.000 0.765 5 P CB 0.469 32.005 31.700 -0.274 0.000 0.835 6 K N 3.349 123.788 120.400 0.065 0.000 2.218 6 K HA 0.463 4.783 4.320 -0.000 0.000 0.276 6 K C 0.147 176.779 176.600 0.054 0.000 1.022 6 K CA -0.436 55.886 56.287 0.058 0.000 0.946 6 K CB 0.631 33.175 32.500 0.073 0.000 1.000 6 K HN 0.451 nan 8.250 nan 0.000 0.468 7 I N 2.122 122.734 120.570 0.068 0.000 2.498 7 I HA 0.192 4.362 4.170 -0.000 0.000 0.290 7 I C -0.603 175.607 176.117 0.154 0.000 1.032 7 I CA -0.637 60.717 61.300 0.090 0.000 1.073 7 I CB 1.978 40.009 38.000 0.051 0.000 1.251 7 I HN 0.380 nan 8.210 nan 0.000 0.426 8 Q N 4.910 124.860 119.800 0.249 0.000 2.292 8 Q HA 0.540 4.880 4.340 -0.000 0.000 0.270 8 Q C -1.408 174.872 176.000 0.467 0.000 1.024 8 Q CA -0.647 55.351 55.803 0.325 0.000 0.768 8 Q CB 3.667 32.589 28.738 0.307 0.000 1.250 8 Q HN 0.506 nan 8.270 nan 0.000 0.447 9 V N 5.157 125.319 119.914 0.413 0.000 2.417 9 V HA 0.758 4.878 4.120 -0.000 0.000 0.291 9 V C -1.773 174.626 176.094 0.509 0.000 1.024 9 V CA -0.172 62.332 62.300 0.341 0.000 0.861 9 V CB 0.707 32.663 31.823 0.222 0.000 0.985 9 V HN 0.747 nan 8.190 nan 0.000 0.436 10 Y N 2.568 122.952 120.300 0.140 0.000 2.713 10 Y HA 0.801 5.351 4.550 -0.000 0.000 0.335 10 Y C -0.562 175.331 175.900 -0.012 0.000 1.222 10 Y CA -0.718 57.504 58.100 0.205 0.000 1.061 10 Y CB 0.742 39.319 38.460 0.196 0.000 1.314 10 Y HN 0.681 nan 8.280 nan 0.000 0.453 11 S N 0.821 116.660 115.700 0.232 0.000 2.651 11 S HA 0.480 4.950 4.470 -0.000 0.000 0.291 11 S C 0.717 175.424 174.600 0.179 0.000 1.141 11 S CA -0.524 57.730 58.200 0.091 0.000 1.027 11 S CB 2.282 65.635 63.200 0.255 0.000 1.043 11 S HN 1.043 nan 8.310 nan 0.000 0.530 12 R N 0.577 121.138 120.500 0.102 0.000 2.066 12 R HA -0.034 4.306 4.340 -0.000 0.000 0.232 12 R C 0.172 176.404 176.300 -0.112 0.000 1.131 12 R CA 1.163 57.246 56.100 -0.029 0.000 0.955 12 R CB -0.207 30.030 30.300 -0.105 0.000 0.851 12 R HN 0.783 nan 8.270 nan 0.000 0.432 13 H N -0.245 118.915 119.070 0.150 0.000 2.616 13 H HA 0.322 4.878 4.556 -0.000 0.000 0.353 13 H C -2.307 173.117 175.328 0.161 0.000 1.170 13 H CA -2.605 53.518 56.048 0.126 0.000 1.212 13 H CB 1.394 31.213 29.762 0.095 0.000 1.653 13 H HN 0.082 nan 8.280 nan 0.000 0.537 14 P HA 0.013 nan 4.420 nan 0.000 0.263 14 P C -0.459 176.976 177.300 0.224 0.000 1.195 14 P CA -0.057 63.175 63.100 0.221 0.000 0.762 14 P CB 0.119 31.910 31.700 0.152 0.000 0.799 15 A N 3.985 126.977 122.820 0.286 0.000 2.565 15 A HA 0.072 4.392 4.320 -0.000 0.000 0.237 15 A C 0.249 177.921 177.584 0.147 0.000 1.053 15 A CA 0.470 52.674 52.037 0.277 0.000 0.755 15 A CB -0.334 18.963 19.000 0.495 0.000 0.980 15 A HN 0.579 nan 8.150 nan 0.000 0.506 16 E N 2.094 122.341 120.200 0.078 0.000 2.302 16 E HA 0.130 4.480 4.350 -0.000 0.000 0.263 16 E C -1.152 175.451 176.600 0.005 0.000 0.897 16 E CA -0.925 55.496 56.400 0.037 0.000 0.809 16 E CB 1.034 30.742 29.700 0.013 0.000 1.270 16 E HN 0.750 nan 8.360 nan 0.000 0.410 17 N N 1.225 119.938 118.700 0.022 0.000 2.292 17 N HA -0.021 4.719 4.740 -0.000 0.000 0.258 17 N C 1.100 176.599 175.510 -0.018 0.000 1.261 17 N CA 1.671 54.727 53.050 0.009 0.000 0.845 17 N CB 0.806 39.310 38.487 0.028 0.000 1.064 17 N HN 0.935 nan 8.380 nan 0.000 0.471 18 G N 1.187 109.963 108.800 -0.040 0.000 2.179 18 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.260 18 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.260 18 G C -0.223 174.636 174.900 -0.067 0.000 0.977 18 G CA 0.169 45.242 45.100 -0.046 0.000 0.641 18 G HN 0.573 nan 8.290 nan 0.000 0.533 19 K N 1.318 121.664 120.400 -0.091 0.000 2.274 19 K HA 0.556 4.876 4.320 -0.000 0.000 0.262 19 K C 0.579 177.084 176.600 -0.158 0.000 0.961 19 K CA 0.003 56.229 56.287 -0.102 0.000 0.833 19 K CB 1.901 34.353 32.500 -0.079 0.000 1.102 19 K HN 0.432 nan 8.250 nan 0.000 0.436 20 S N 2.336 117.954 115.700 -0.137 0.000 2.568 20 S HA 0.087 4.557 4.470 -0.000 0.000 0.282 20 S C 0.022 174.553 174.600 -0.115 0.000 1.338 20 S CA -0.220 57.886 58.200 -0.156 0.000 1.045 20 S CB 0.653 63.790 63.200 -0.104 0.000 0.873 20 S HN 0.895 nan 8.310 nan 0.000 0.516 21 N N -0.079 118.556 118.700 -0.108 0.000 3.496 21 N HA 0.464 5.204 4.740 -0.000 0.000 0.331 21 N C -2.117 173.516 175.510 0.205 0.000 1.532 21 N CA -0.775 52.355 53.050 0.133 0.000 0.863 21 N CB 0.623 39.173 38.487 0.106 0.000 1.927 21 N HN 0.543 nan 8.380 nan 0.000 0.529 22 F N 1.354 121.453 119.950 0.248 0.000 2.557 22 F HA 0.470 4.997 4.527 0.000 0.000 0.316 22 F C -0.544 175.222 175.800 -0.057 0.000 1.141 22 F CA -0.545 57.540 58.000 0.142 0.000 0.922 22 F CB 1.640 40.668 39.000 0.046 0.000 1.194 22 F HN 0.268 nan 8.300 nan 0.000 0.443 23 L N 5.284 126.321 121.223 -0.311 0.000 2.265 23 L HA 0.491 4.831 4.340 -0.000 0.000 0.288 23 L C -0.678 175.953 176.870 -0.398 0.000 1.058 23 L CA 0.011 54.370 54.840 -0.802 0.000 0.809 23 L CB 0.068 41.220 42.059 -1.511 0.000 1.179 23 L HN 0.449 nan 8.230 nan 0.000 0.429 24 N N 3.664 122.077 118.700 -0.477 0.000 2.417 24 N HA 0.417 5.157 4.740 -0.000 0.000 0.300 24 N C -1.379 173.916 175.510 -0.358 0.000 1.102 24 N CA -0.376 52.417 53.050 -0.429 0.000 0.886 24 N CB 1.855 39.827 38.487 -0.859 0.000 1.203 24 N HN 0.615 nan 8.380 nan 0.000 0.496 25 c N 3.014 121.578 118.600 -0.059 0.000 2.407 25 c HA 0.389 4.959 4.570 -0.000 0.000 0.328 25 c C -1.084 173.187 174.090 0.302 0.000 1.137 25 c CA -0.751 55.638 56.329 0.099 0.000 1.390 25 c CB -1.280 41.266 42.510 0.061 0.000 1.989 25 c HN 0.662 nan 8.230 nan 0.000 0.432 26 Y N 6.386 126.841 120.300 0.259 0.000 2.341 26 Y HA 0.580 5.130 4.550 -0.000 0.000 0.340 26 Y C -0.013 176.051 175.900 0.273 0.000 0.997 26 Y CA -0.497 57.793 58.100 0.317 0.000 1.149 26 Y CB 1.297 39.999 38.460 0.402 0.000 1.171 26 Y HN 0.661 nan 8.280 nan 0.000 0.494 27 V N 3.731 123.611 119.914 -0.058 0.000 2.459 27 V HA 0.938 5.058 4.120 -0.000 0.000 0.295 27 V C -0.532 175.549 176.094 -0.022 0.000 1.029 27 V CA -0.219 62.057 62.300 -0.039 0.000 0.874 27 V CB 0.837 32.636 31.823 -0.040 0.000 0.985 27 V HN 0.848 nan 8.190 nan 0.000 0.438 28 S N 1.962 117.703 115.700 0.069 0.000 2.656 28 S HA 0.844 5.314 4.470 -0.000 0.000 0.273 28 S C 0.647 175.381 174.600 0.223 0.000 1.168 28 S CA 0.017 58.291 58.200 0.124 0.000 0.817 28 S CB 1.164 64.292 63.200 -0.119 0.000 1.146 28 S HN 2.637 nan 8.310 nan 0.000 0.475 29 G N 0.330 109.206 108.800 0.127 0.000 2.168 29 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.257 29 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.257 29 G C -0.203 174.793 174.900 0.160 0.000 0.997 29 G CA 0.703 45.869 45.100 0.109 0.000 0.708 29 G HN 1.680 nan 8.290 nan 0.000 0.520 30 F N -0.675 119.331 119.950 0.093 0.000 2.432 30 F HA 0.906 5.433 4.527 0.000 0.000 0.329 30 F C 0.065 176.038 175.800 0.287 0.000 1.076 30 F CA -1.758 56.275 58.000 0.055 0.000 1.018 30 F CB 1.477 40.356 39.000 -0.202 0.000 1.201 30 F HN 0.173 nan 8.300 nan 0.000 0.489 31 H N 1.805 121.125 119.070 0.416 0.000 3.123 31 H HA 0.328 4.884 4.556 -0.000 0.000 0.346 31 H C -2.957 172.642 175.328 0.450 0.000 1.138 31 H CA -1.456 54.856 56.048 0.440 0.000 1.273 31 H CB 3.113 33.012 29.762 0.229 0.000 1.926 31 H HN 0.496 nan 8.280 nan 0.000 0.524 32 P HA 0.038 nan 4.420 nan 0.000 0.302 32 P C 0.671 178.072 177.300 0.168 0.000 1.301 32 P CA -0.020 63.201 63.100 0.201 0.000 0.745 32 P CB 0.845 32.643 31.700 0.163 0.000 1.331 33 S N -2.420 113.157 115.700 -0.204 0.000 2.470 33 S HA -0.033 4.437 4.470 -0.000 0.000 0.225 33 S C 0.148 174.722 174.600 -0.044 0.000 1.006 33 S CA 0.012 57.981 58.200 -0.384 0.000 0.934 33 S CB -1.296 61.245 63.200 -1.098 0.000 0.778 33 S HN 0.386 nan 8.310 nan 0.000 0.517 34 D N 1.635 122.016 120.400 -0.032 0.000 2.455 34 D HA 0.531 5.171 4.640 -0.000 0.000 0.241 34 D C -0.401 175.909 176.300 0.017 0.000 1.138 34 D CA 0.156 54.137 54.000 -0.032 0.000 0.877 34 D CB 0.600 41.362 40.800 -0.063 0.000 1.187 34 D HN 0.441 nan 8.370 nan 0.000 0.451 35 I N -0.276 120.272 120.570 -0.037 0.000 2.785 35 I HA 0.168 4.338 4.170 -0.000 0.000 0.293 35 I C -1.550 174.489 176.117 -0.130 0.000 1.446 35 I CA -0.717 60.529 61.300 -0.089 0.000 1.028 35 I CB 1.731 39.556 38.000 -0.290 0.000 1.349 35 I HN 0.250 nan 8.210 nan 0.000 0.438 36 E N 6.040 126.152 120.200 -0.147 0.000 2.151 36 E HA 0.537 4.887 4.350 -0.000 0.000 0.275 36 E C -1.438 175.003 176.600 -0.265 0.000 0.936 36 E CA -0.747 55.554 56.400 -0.166 0.000 0.777 36 E CB 2.755 32.387 29.700 -0.113 0.000 1.108 36 E HN 0.279 nan 8.360 nan 0.000 0.401 37 V N 3.860 123.528 119.914 -0.409 0.000 2.443 37 V HA 0.272 4.392 4.120 -0.000 0.000 0.293 37 V C -0.603 175.211 176.094 -0.467 0.000 1.021 37 V CA -0.780 61.162 62.300 -0.596 0.000 0.848 37 V CB 1.846 32.908 31.823 -1.267 0.000 0.998 37 V HN 0.638 nan 8.190 nan 0.000 0.424 38 D N 3.795 124.033 120.400 -0.270 0.000 2.457 38 D HA 0.631 5.271 4.640 -0.000 0.000 0.240 38 D C -0.736 175.498 176.300 -0.109 0.000 1.041 38 D CA -0.311 53.594 54.000 -0.158 0.000 0.861 38 D CB 2.845 43.587 40.800 -0.097 0.000 1.394 38 D HN 0.301 nan 8.370 nan 0.000 0.473 39 L N 1.790 122.976 121.223 -0.062 0.000 2.317 39 L HA 0.517 4.857 4.340 -0.000 0.000 0.281 39 L C -0.418 176.455 176.870 0.004 0.000 1.024 39 L CA -0.692 54.130 54.840 -0.030 0.000 0.810 39 L CB 1.206 43.240 42.059 -0.042 0.000 1.240 39 L HN 0.106 nan 8.230 nan 0.000 0.427 40 L N 3.369 124.611 121.223 0.032 0.000 2.362 40 L HA 0.577 4.917 4.340 -0.000 0.000 0.271 40 L C -0.399 176.486 176.870 0.026 0.000 1.002 40 L CA -0.708 54.147 54.840 0.024 0.000 0.818 40 L CB 2.065 44.125 42.059 0.002 0.000 1.298 40 L HN 0.500 nan 8.230 nan 0.000 0.420 41 K N 3.093 123.465 120.400 -0.048 0.000 2.449 41 K HA 0.274 4.594 4.320 -0.000 0.000 0.257 41 K C -0.603 175.875 176.600 -0.203 0.000 0.989 41 K CA -0.456 55.683 56.287 -0.247 0.000 0.916 41 K CB 0.564 32.986 32.500 -0.129 0.000 1.136 41 K HN 0.684 nan 8.250 nan 0.000 0.439 42 N N 3.401 121.959 118.700 -0.237 0.000 2.714 42 N HA -0.216 4.524 4.740 -0.000 0.000 0.253 42 N C 0.583 176.050 175.510 -0.071 0.000 1.024 42 N CA 1.452 54.426 53.050 -0.128 0.000 0.726 42 N CB -1.243 37.177 38.487 -0.111 0.000 0.908 42 N HN 1.122 nan 8.380 nan 0.000 0.542 43 G N -0.576 108.192 108.800 -0.054 0.000 2.304 43 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.252 43 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.252 43 G C -0.118 174.765 174.900 -0.027 0.000 1.014 43 G CA 0.914 45.996 45.100 -0.031 0.000 0.619 43 G HN 0.796 nan 8.290 nan 0.000 0.525 44 E N 0.578 120.760 120.200 -0.031 0.000 2.204 44 E HA 0.584 4.934 4.350 -0.000 0.000 0.276 44 E C 0.399 176.991 176.600 -0.013 0.000 0.974 44 E CA -1.077 55.311 56.400 -0.020 0.000 0.815 44 E CB 0.707 30.396 29.700 -0.018 0.000 1.119 44 E HN 0.298 nan 8.360 nan 0.000 0.393 45 R N 4.424 124.918 120.500 -0.010 0.000 2.421 45 R HA 0.120 4.460 4.340 -0.000 0.000 0.305 45 R C -0.201 176.100 176.300 0.002 0.000 1.039 45 R CA -0.132 55.964 56.100 -0.007 0.000 1.003 45 R CB 0.144 30.436 30.300 -0.013 0.000 0.959 45 R HN 0.555 nan 8.270 nan 0.000 0.427 46 I N 4.336 124.913 120.570 0.010 0.000 2.634 46 I HA -0.073 4.097 4.170 -0.000 0.000 0.284 46 I C 1.625 177.747 176.117 0.008 0.000 1.124 46 I CA 0.325 61.636 61.300 0.018 0.000 1.417 46 I CB 1.243 39.261 38.000 0.029 0.000 1.396 46 I HN 0.726 nan 8.210 nan 0.000 0.571 47 E N 3.681 123.886 120.200 0.008 0.000 2.216 47 E HA -0.008 4.342 4.350 -0.000 0.000 0.192 47 E C 0.327 176.927 176.600 0.001 0.000 0.973 47 E CA 0.266 56.669 56.400 0.005 0.000 0.851 47 E CB 0.006 29.709 29.700 0.004 0.000 0.804 47 E HN 0.374 nan 8.360 nan 0.000 0.477 48 K N 1.949 122.347 120.400 -0.004 0.000 2.307 48 K HA 0.236 4.556 4.320 -0.000 0.000 0.240 48 K C -1.355 175.226 176.600 -0.032 0.000 1.214 48 K CA -0.104 56.174 56.287 -0.015 0.000 1.149 48 K CB 1.096 33.589 32.500 -0.012 0.000 1.668 48 K HN -0.055 nan 8.250 nan 0.000 0.314 49 V N 1.669 121.564 119.914 -0.032 0.000 2.495 49 V HA 0.317 4.437 4.120 -0.000 0.000 0.298 49 V C 0.082 176.103 176.094 -0.123 0.000 1.031 49 V CA -0.870 61.398 62.300 -0.053 0.000 0.871 49 V CB 1.745 33.589 31.823 0.035 0.000 0.988 49 V HN 0.509 nan 8.190 nan 0.000 0.432 50 E N 2.366 122.337 120.200 -0.383 0.000 2.264 50 E HA 0.751 5.101 4.350 -0.000 0.000 0.260 50 E C -1.370 174.798 176.600 -0.721 0.000 0.961 50 E CA -0.815 55.230 56.400 -0.592 0.000 0.834 50 E CB 2.373 31.642 29.700 -0.717 0.000 1.230 50 E HN 0.987 nan 8.360 nan 0.000 0.412 51 H N -2.443 116.306 119.070 -0.535 0.000 3.012 51 H HA 0.405 4.961 4.556 -0.000 0.000 0.367 51 H C -0.759 174.495 175.328 -0.123 0.000 1.211 51 H CA -1.040 54.711 56.048 -0.495 0.000 1.139 51 H CB 0.743 29.833 29.762 -1.120 0.000 1.838 51 H HN 0.423 nan 8.280 nan 0.000 0.550 52 S N 0.706 116.503 115.700 0.161 0.000 2.606 52 S HA 0.118 4.588 4.470 -0.000 0.000 0.257 52 S C -0.277 174.422 174.600 0.165 0.000 1.327 52 S CA -0.632 57.665 58.200 0.161 0.000 0.984 52 S CB 0.372 63.687 63.200 0.192 0.000 0.941 52 S HN 0.678 nan 8.310 nan 0.000 0.576 53 D N 0.974 121.434 120.400 0.100 0.000 2.308 53 D HA 0.232 4.872 4.640 -0.000 0.000 0.251 53 D C 0.097 176.428 176.300 0.051 0.000 1.127 53 D CA -0.389 53.658 54.000 0.078 0.000 0.876 53 D CB 0.775 41.598 40.800 0.039 0.000 1.176 53 D HN 0.470 nan 8.370 nan 0.000 0.446 54 L N 2.312 123.564 121.223 0.049 0.000 2.653 54 L HA -0.028 4.312 4.340 -0.000 0.000 0.288 54 L C 0.241 177.104 176.870 -0.011 0.000 1.243 54 L CA 1.149 56.000 54.840 0.018 0.000 0.906 54 L CB 0.053 42.119 42.059 0.013 0.000 1.154 54 L HN 0.325 nan 8.230 nan 0.000 0.498 55 S N 3.642 119.263 115.700 -0.132 0.000 2.671 55 S HA 0.875 5.345 4.470 -0.000 0.000 0.277 55 S C -1.210 173.164 174.600 -0.377 0.000 1.165 55 S CA -0.444 57.554 58.200 -0.336 0.000 0.822 55 S CB 0.894 63.780 63.200 -0.523 0.000 1.150 55 S HN 0.557 nan 8.310 nan 0.000 0.479 56 F N -0.514 119.228 119.950 -0.347 0.000 2.645 56 F HA 0.826 5.353 4.527 -0.000 0.000 0.310 56 F C -0.201 175.602 175.800 0.005 0.000 1.102 56 F CA -0.925 56.928 58.000 -0.244 0.000 0.952 56 F CB 0.912 39.694 39.000 -0.362 0.000 1.326 56 F HN 0.402 nan 8.300 nan 0.000 0.456 57 S N 0.731 116.603 115.700 0.287 0.000 2.686 57 S HA 0.262 4.732 4.470 -0.000 0.000 0.270 57 S C 0.915 175.508 174.600 -0.010 0.000 1.194 57 S CA -0.832 57.459 58.200 0.152 0.000 0.990 57 S CB 0.957 64.224 63.200 0.112 0.000 1.029 57 S HN 0.608 nan 8.310 nan 0.000 0.560 58 K N 1.424 121.756 120.400 -0.113 0.000 2.283 58 K HA -0.092 4.228 4.320 -0.000 0.000 0.202 58 K C 0.960 177.312 176.600 -0.414 0.000 1.048 58 K CA 0.972 57.094 56.287 -0.275 0.000 0.948 58 K CB -0.506 31.879 32.500 -0.191 0.000 0.742 58 K HN 0.694 nan 8.250 nan 0.000 0.458 59 D N -2.245 118.019 120.400 -0.226 0.000 2.328 59 D HA -0.113 4.527 4.640 -0.000 0.000 0.226 59 D C 0.121 176.392 176.300 -0.048 0.000 1.066 59 D CA -0.138 53.772 54.000 -0.149 0.000 0.861 59 D CB -0.299 40.481 40.800 -0.034 0.000 0.912 59 D HN 0.216 nan 8.370 nan 0.000 0.521 60 W N 0.011 121.274 121.300 -0.062 0.000 1.440 60 W HA -0.288 4.372 4.660 -0.000 0.000 0.242 60 W C 0.619 176.927 176.519 -0.352 0.000 0.991 60 W CA 0.499 57.693 57.345 -0.252 0.000 0.407 60 W CB -2.303 26.971 29.460 -0.311 0.000 1.999 60 W HN 0.207 nan 8.180 nan 0.000 1.219 61 S N 0.904 116.591 115.700 -0.021 0.000 2.585 61 S HA 0.566 5.036 4.470 -0.000 0.000 0.273 61 S C -0.101 174.334 174.600 -0.275 0.000 1.339 61 S CA -0.481 57.663 58.200 -0.094 0.000 1.028 61 S CB 0.746 63.961 63.200 0.024 0.000 0.906 61 S HN 0.095 nan 8.310 nan 0.000 0.528 62 F N 1.484 121.231 119.950 -0.338 0.000 2.370 62 F HA 0.583 5.110 4.527 -0.000 0.000 0.319 62 F C 0.082 175.554 175.800 -0.547 0.000 1.129 62 F CA -0.577 57.066 58.000 -0.596 0.000 1.109 62 F CB 0.998 39.359 39.000 -1.065 0.000 1.262 62 F HN 0.768 nan 8.300 nan 0.000 0.534 63 Y N -0.361 119.894 120.300 -0.075 0.000 2.519 63 Y HA 0.794 5.344 4.550 -0.000 0.000 0.336 63 Y C -2.096 173.912 175.900 0.179 0.000 1.089 63 Y CA -1.752 56.360 58.100 0.020 0.000 1.025 63 Y CB 0.886 39.350 38.460 0.007 0.000 1.318 63 Y HN 0.474 nan 8.280 nan 0.000 0.452 64 L N 3.740 125.199 121.223 0.394 0.000 2.424 64 L HA 0.588 4.928 4.340 -0.000 0.000 0.258 64 L C -1.662 175.472 176.870 0.440 0.000 0.995 64 L CA -1.173 53.883 54.840 0.361 0.000 0.821 64 L CB 2.634 44.891 42.059 0.330 0.000 1.383 64 L HN 0.742 nan 8.230 nan 0.000 0.410 65 L N 1.876 123.340 121.223 0.401 0.000 2.305 65 L HA 0.540 4.880 4.340 -0.000 0.000 0.284 65 L C -1.397 175.656 176.870 0.305 0.000 1.013 65 L CA 0.020 55.133 54.840 0.456 0.000 0.819 65 L CB 1.001 43.302 42.059 0.403 0.000 1.227 65 L HN 0.255 nan 8.230 nan 0.000 0.417 66 Y N 5.319 125.790 120.300 0.286 0.000 2.387 66 Y HA 0.648 5.198 4.550 0.000 0.000 0.336 66 Y C -0.623 175.382 175.900 0.176 0.000 1.067 66 Y CA -0.214 57.984 58.100 0.163 0.000 1.114 66 Y CB 1.532 40.026 38.460 0.056 0.000 1.208 66 Y HN 0.588 nan 8.280 nan 0.000 0.458 67 Y N -1.075 119.312 120.300 0.146 0.000 2.624 67 Y HA 0.759 5.309 4.550 0.000 0.000 0.334 67 Y C -1.034 174.933 175.900 0.110 0.000 1.155 67 Y CA -1.161 56.988 58.100 0.083 0.000 1.046 67 Y CB 1.798 40.305 38.460 0.079 0.000 1.316 67 Y HN 0.523 nan 8.280 nan 0.000 0.457 68 T N 0.827 115.501 114.554 0.201 0.000 2.889 68 T HA 0.321 4.671 4.350 -0.000 0.000 0.315 68 T C -1.578 173.072 174.700 -0.083 0.000 1.291 68 T CA -0.773 61.368 62.100 0.069 0.000 1.028 68 T CB 1.524 70.360 68.868 -0.053 0.000 1.235 68 T HN 0.781 nan 8.240 nan 0.000 0.491 69 E N 2.234 122.227 120.200 -0.346 0.000 2.360 69 E HA 0.482 4.832 4.350 -0.000 0.000 0.269 69 E C -0.717 175.783 176.600 -0.167 0.000 1.022 69 E CA -0.134 55.873 56.400 -0.655 0.000 0.887 69 E CB 0.498 29.824 29.700 -0.623 0.000 0.990 69 E HN 0.421 nan 8.360 nan 0.000 0.426 70 F N -1.112 118.599 119.950 -0.399 0.000 2.668 70 F HA 0.458 4.985 4.527 -0.000 0.000 0.309 70 F C -1.271 174.400 175.800 -0.215 0.000 1.117 70 F CA -1.334 56.494 58.000 -0.286 0.000 0.951 70 F CB 1.228 39.982 39.000 -0.410 0.000 1.323 70 F HN 0.068 nan 8.300 nan 0.000 0.451 71 T N 4.421 118.716 114.554 -0.432 0.000 2.912 71 T HA 0.445 4.795 4.350 -0.000 0.000 0.326 71 T C -2.753 171.681 174.700 -0.443 0.000 1.080 71 T CA -1.061 60.764 62.100 -0.459 0.000 1.000 71 T CB 0.988 69.744 68.868 -0.187 0.000 1.008 71 T HN 0.467 nan 8.240 nan 0.000 0.473 72 P HA 0.296 nan 4.420 nan 0.000 0.269 72 P C -0.304 177.005 177.300 0.015 0.000 1.215 72 P CA -0.075 62.891 63.100 -0.223 0.000 0.780 72 P CB 0.737 32.364 31.700 -0.121 0.000 0.898 73 T N 0.212 114.869 114.554 0.171 0.000 2.883 73 T HA 0.132 4.482 4.350 -0.000 0.000 0.296 73 T C 1.063 175.851 174.700 0.147 0.000 1.117 73 T CA -0.465 61.711 62.100 0.128 0.000 1.006 73 T CB 1.654 70.596 68.868 0.123 0.000 1.191 73 T HN 0.342 nan 8.240 nan 0.000 0.508 74 E N 0.786 121.041 120.200 0.092 0.000 2.058 74 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 74 E C 1.904 178.555 176.600 0.085 0.000 0.997 74 E CA 1.592 58.038 56.400 0.076 0.000 0.801 74 E CB 0.082 29.809 29.700 0.046 0.000 0.746 74 E HN 0.545 nan 8.360 nan 0.000 0.450 75 K N 0.399 120.846 120.400 0.078 0.000 2.186 75 K HA 0.007 4.327 4.320 -0.000 0.000 0.202 75 K C 0.310 176.954 176.600 0.073 0.000 1.052 75 K CA 0.521 56.845 56.287 0.062 0.000 0.965 75 K CB 0.177 32.700 32.500 0.040 0.000 0.746 75 K HN -0.132 nan 8.250 nan 0.000 0.457 76 D N 2.654 123.120 120.400 0.111 0.000 2.424 76 D HA 0.064 4.704 4.640 -0.000 0.000 0.244 76 D C -0.581 175.773 176.300 0.091 0.000 1.134 76 D CA 0.432 54.464 54.000 0.053 0.000 0.881 76 D CB 1.068 41.915 40.800 0.079 0.000 1.191 76 D HN 0.253 nan 8.370 nan 0.000 0.445 77 E N 1.294 121.449 120.200 -0.076 0.000 2.183 77 E HA 0.385 4.735 4.350 -0.000 0.000 0.271 77 E C -0.877 175.618 176.600 -0.176 0.000 0.919 77 E CA -0.676 55.740 56.400 0.028 0.000 0.781 77 E CB 1.546 31.263 29.700 0.028 0.000 1.140 77 E HN 0.340 nan 8.360 nan 0.000 0.402 78 Y N 0.385 120.844 120.300 0.265 0.000 2.562 78 Y HA 0.724 5.274 4.550 0.001 0.000 0.343 78 Y C -0.002 175.993 175.900 0.159 0.000 1.025 78 Y CA -0.728 57.472 58.100 0.166 0.000 1.082 78 Y CB 2.340 40.851 38.460 0.085 0.000 1.264 78 Y HN 0.628 nan 8.280 nan 0.000 0.478 79 A N 0.283 123.236 122.820 0.221 0.000 2.610 79 A HA 0.637 4.957 4.320 -0.000 0.000 0.291 79 A C -1.950 175.679 177.584 0.075 0.000 1.086 79 A CA -0.733 51.392 52.037 0.146 0.000 0.677 79 A CB 1.068 20.124 19.000 0.093 0.000 1.278 79 A HN 0.824 nan 8.150 nan 0.000 0.414 80 c N 0.913 119.546 118.600 0.056 0.000 2.319 80 c HA 0.807 5.377 4.570 -0.000 0.000 0.323 80 c C 0.080 174.160 174.090 -0.017 0.000 1.277 80 c CA -0.431 55.900 56.329 0.004 0.000 1.517 80 c CB 0.014 42.532 42.510 0.013 0.000 2.206 80 c HN 0.831 nan 8.230 nan 0.000 0.486 81 R N 5.038 125.506 120.500 -0.053 0.000 2.310 81 R HA 0.719 5.059 4.340 -0.000 0.000 0.324 81 R C -1.476 174.761 176.300 -0.105 0.000 0.955 81 R CA -0.285 55.779 56.100 -0.060 0.000 0.830 81 R CB 1.152 31.421 30.300 -0.051 0.000 1.154 81 R HN 0.668 nan 8.270 nan 0.000 0.458 82 V N 4.157 124.013 119.914 -0.097 0.000 2.628 82 V HA 0.412 4.532 4.120 -0.000 0.000 0.306 82 V C -0.480 175.558 176.094 -0.093 0.000 1.045 82 V CA -0.877 61.343 62.300 -0.133 0.000 0.905 82 V CB 2.053 33.791 31.823 -0.141 0.000 0.997 82 V HN 0.815 nan 8.190 nan 0.000 0.436 83 N N 1.668 120.308 118.700 -0.100 0.000 2.238 83 N HA 0.587 5.327 4.740 -0.000 0.000 0.302 83 N C -1.363 174.142 175.510 -0.008 0.000 1.072 83 N CA -0.575 52.445 53.050 -0.051 0.000 0.792 83 N CB 1.432 39.884 38.487 -0.057 0.000 1.425 83 N HN 0.879 nan 8.380 nan 0.000 0.478 84 H N 1.031 120.039 119.070 -0.103 0.000 3.014 84 H HA 0.138 4.694 4.556 -0.000 0.000 0.337 84 H C 0.629 175.933 175.328 -0.040 0.000 1.320 84 H CA -0.583 55.410 56.048 -0.093 0.000 1.128 84 H CB 1.317 31.007 29.762 -0.120 0.000 1.862 84 H HN 0.349 nan 8.280 nan 0.000 0.536 85 V N 0.656 120.177 119.914 -0.653 0.000 2.568 85 V HA -0.177 3.943 4.120 -0.000 0.000 0.253 85 V C 1.882 177.931 176.094 -0.074 0.000 1.072 85 V CA 2.349 64.472 62.300 -0.297 0.000 1.084 85 V CB -1.568 30.085 31.823 -0.284 0.000 0.676 85 V HN 0.797 nan 8.190 nan 0.000 0.469 86 T N -1.633 112.987 114.554 0.109 0.000 3.160 86 T HA 0.265 4.615 4.350 -0.000 0.000 0.257 86 T C 0.443 175.209 174.700 0.110 0.000 1.147 86 T CA 0.300 62.500 62.100 0.168 0.000 1.064 86 T CB -0.720 68.322 68.868 0.289 0.000 0.949 86 T HN 0.484 nan 8.240 nan 0.000 0.526 87 L N 1.696 122.968 121.223 0.082 0.000 2.333 87 L HA 0.405 4.745 4.340 -0.000 0.000 0.280 87 L C 1.295 178.177 176.870 0.020 0.000 1.004 87 L CA -0.827 54.041 54.840 0.048 0.000 0.820 87 L CB 2.026 44.111 42.059 0.045 0.000 1.247 87 L HN 0.080 nan 8.230 nan 0.000 0.416 88 S N 1.263 116.972 115.700 0.016 0.000 2.383 88 S HA -0.016 4.454 4.470 -0.000 0.000 0.227 88 S C 0.567 175.167 174.600 0.000 0.000 1.026 88 S CA 0.488 58.691 58.200 0.006 0.000 0.981 88 S CB -0.111 63.093 63.200 0.007 0.000 0.818 88 S HN 0.640 nan 8.310 nan 0.000 0.472 89 Q N 0.696 120.497 119.800 0.001 0.000 2.458 89 Q HA 0.513 4.853 4.340 -0.000 0.000 0.282 89 Q C -3.256 172.741 176.000 -0.006 0.000 1.106 89 Q CA -2.718 53.083 55.803 -0.004 0.000 0.814 89 Q CB 0.148 28.885 28.738 -0.003 0.000 1.425 89 Q HN 0.029 nan 8.270 nan 0.000 0.437 90 P HA 0.030 nan 4.420 nan 0.000 0.263 90 P C -0.527 176.765 177.300 -0.014 0.000 1.195 90 P CA 0.020 63.107 63.100 -0.021 0.000 0.762 90 P CB 0.326 32.010 31.700 -0.026 0.000 0.799 91 K N 4.276 124.667 120.400 -0.015 0.000 2.201 91 K HA 0.415 4.735 4.320 -0.000 0.000 0.278 91 K C -0.941 175.654 176.600 -0.008 0.000 1.027 91 K CA -0.140 56.143 56.287 -0.007 0.000 0.909 91 K CB 0.029 32.526 32.500 -0.006 0.000 1.062 91 K HN 0.334 nan 8.250 nan 0.000 0.465 92 I N 4.745 125.317 120.570 0.004 0.000 2.406 92 I HA 0.319 4.489 4.170 -0.000 0.000 0.290 92 I C -0.965 175.170 176.117 0.030 0.000 0.999 92 I CA -1.210 60.097 61.300 0.012 0.000 1.124 92 I CB 2.004 40.011 38.000 0.012 0.000 1.289 92 I HN 0.266 nan 8.210 nan 0.000 0.441 93 V N 6.320 126.262 119.914 0.045 0.000 2.448 93 V HA 0.372 4.492 4.120 -0.000 0.000 0.295 93 V C -0.113 176.045 176.094 0.107 0.000 1.025 93 V CA -0.994 61.350 62.300 0.073 0.000 0.859 93 V CB 1.689 33.563 31.823 0.086 0.000 0.988 93 V HN 0.620 nan 8.190 nan 0.000 0.431 94 K N 3.100 123.569 120.400 0.116 0.000 2.174 94 K HA 0.278 4.598 4.320 -0.000 0.000 0.275 94 K C -0.669 176.071 176.600 0.232 0.000 1.015 94 K CA -0.472 55.910 56.287 0.158 0.000 0.933 94 K CB 1.393 33.959 32.500 0.110 0.000 1.025 94 K HN 0.686 nan 8.250 nan 0.000 0.463 95 W N 3.957 125.318 121.300 0.102 0.000 2.253 95 W HA 0.057 4.717 4.660 -0.000 0.000 0.322 95 W C -0.512 176.080 176.519 0.121 0.000 1.342 95 W CA 0.089 57.504 57.345 0.118 0.000 1.218 95 W CB 0.463 30.001 29.460 0.130 0.000 1.205 95 W HN 0.479 nan 8.180 nan 0.000 0.551 96 D N 5.184 125.377 120.400 -0.344 0.000 2.502 96 D HA 0.200 4.840 4.640 -0.000 0.000 0.249 96 D C 1.108 177.004 176.300 -0.673 0.000 1.092 96 D CA -0.656 53.075 54.000 -0.449 0.000 0.839 96 D CB 1.468 42.175 40.800 -0.154 0.000 1.264 96 D HN 0.646 nan 8.370 nan 0.000 0.511 97 R N 2.035 122.086 120.500 -0.747 0.000 2.280 97 R HA -0.005 4.335 4.340 -0.000 0.000 0.207 97 R C 0.403 176.638 176.300 -0.108 0.000 1.043 97 R CA 0.544 56.380 56.100 -0.440 0.000 1.006 97 R CB 0.131 30.224 30.300 -0.345 0.000 0.885 97 R HN 0.128 nan 8.270 nan 0.000 0.467 98 D N 0.236 120.575 120.400 -0.101 0.000 2.388 98 D HA 0.226 4.866 4.640 -0.000 0.000 0.221 98 D C -0.116 176.185 176.300 0.001 0.000 1.133 98 D CA 0.061 54.045 54.000 -0.026 0.000 0.831 98 D CB 0.335 41.117 40.800 -0.031 0.000 0.962 98 D HN 0.197 nan 8.370 nan 0.000 0.502 99 M N 0.000 119.612 119.600 0.021 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.333 55.300 0.055 0.000 0.988 99 M CB 0.000 32.627 32.600 0.044 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411