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 1rbg_1_A DATA FIRST_RESID 21 DATA SEQUENCE SSSNYcNQMM KSRNLTKDRc KPVNTFVHES LADVQAVcSQ KNVAcKNGQT DATA SEQUENCE NcYQSYSTMS ITDcRETGSS KYPNcAYKTT QANKHIIVAc EGNPYVPVHF DATA SEQUENCE DASV 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.613 174.600 0.021 0.000 1.055 21 S CA 0.000 58.213 58.200 0.022 0.000 1.107 21 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 22 S N 1.718 117.435 115.700 0.028 0.000 2.707 22 S HA 0.595 5.052 4.470 -0.022 0.000 0.312 22 S C 0.699 175.316 174.600 0.027 0.000 1.116 22 S CA -0.451 57.760 58.200 0.019 0.000 1.078 22 S CB 1.505 64.712 63.200 0.011 0.000 0.997 22 S HN 0.246 nan 8.310 nan 0.000 0.477 23 S N 1.836 117.547 115.700 0.019 0.000 2.853 23 S HA -0.296 4.161 4.470 -0.022 0.000 0.317 23 S C 0.709 175.330 174.600 0.035 0.000 1.307 23 S CA 1.897 60.108 58.200 0.018 0.000 1.101 23 S CB -1.620 61.589 63.200 0.014 0.000 1.242 23 S HN 1.039 nan 8.310 nan 0.000 0.741 24 N N 0.386 119.119 118.700 0.055 0.000 2.371 24 N HA 0.203 4.930 4.740 -0.022 0.000 0.243 24 N C 0.555 176.118 175.510 0.090 0.000 1.287 24 N CA -0.036 53.065 53.050 0.085 0.000 0.911 24 N CB -0.014 38.536 38.487 0.105 0.000 1.142 24 N HN 0.156 nan 8.380 nan 0.000 0.451 25 Y N 0.791 121.092 120.300 0.001 0.000 2.102 25 Y HA -0.316 4.220 4.550 -0.023 0.000 0.280 25 Y C 1.957 177.834 175.900 -0.039 0.000 1.178 25 Y CA 1.649 59.731 58.100 -0.030 0.000 1.146 25 Y CB -0.630 37.815 38.460 -0.026 0.000 0.968 25 Y HN 0.649 nan 8.280 nan 0.000 0.504 26 c N 0.800 119.410 118.600 0.017 0.000 2.432 26 c HA -0.187 4.369 4.570 -0.022 0.000 0.277 26 c C 2.558 176.546 174.090 -0.171 0.000 1.249 26 c CA 1.515 57.785 56.329 -0.098 0.000 1.725 26 c CB -1.542 41.025 42.510 0.095 0.000 2.028 26 c HN 0.665 nan 8.230 nan 0.000 0.477 27 N N 0.143 118.847 118.700 0.006 0.000 2.104 27 N HA -0.199 4.528 4.740 -0.022 0.000 0.190 27 N C 1.850 177.324 175.510 -0.059 0.000 1.024 27 N CA 1.231 54.315 53.050 0.057 0.000 0.853 27 N CB -0.232 38.320 38.487 0.109 0.000 1.008 27 N HN 0.684 nan 8.380 nan 0.000 0.424 28 Q N 0.247 119.974 119.800 -0.121 0.000 2.046 28 Q HA -0.100 4.227 4.340 -0.022 0.000 0.200 28 Q C 1.909 177.759 176.000 -0.251 0.000 0.975 28 Q CA 1.242 56.950 55.803 -0.157 0.000 0.836 28 Q CB -0.074 28.572 28.738 -0.153 0.000 0.896 28 Q HN 0.273 nan 8.270 nan 0.000 0.428 29 M N -0.259 119.062 119.600 -0.464 0.000 2.349 29 M HA -0.036 4.431 4.480 -0.022 0.000 0.266 29 M C 1.750 177.890 176.300 -0.267 0.000 1.076 29 M CA 1.137 56.095 55.300 -0.569 0.000 1.126 29 M CB 0.174 32.007 32.600 -1.279 0.000 1.392 29 M HN 0.133 nan 8.290 nan 0.000 0.440 30 M N -0.812 118.678 119.600 -0.183 0.000 2.175 30 M HA -0.150 4.317 4.480 -0.022 0.000 0.264 30 M C 2.105 178.379 176.300 -0.042 0.000 1.063 30 M CA 1.516 56.766 55.300 -0.084 0.000 1.119 30 M CB -1.092 31.324 32.600 -0.305 0.000 1.377 30 M HN 0.163 nan 8.290 nan 0.000 0.415 31 K N 0.785 121.154 120.400 -0.051 0.000 2.007 31 K HA -0.062 4.244 4.320 -0.022 0.000 0.206 31 K C 2.075 178.659 176.600 -0.027 0.000 1.047 31 K CA 1.838 58.117 56.287 -0.014 0.000 0.937 31 K CB -0.160 32.332 32.500 -0.012 0.000 0.718 31 K HN 0.322 nan 8.250 nan 0.000 0.438 32 S N 0.423 116.084 115.700 -0.064 0.000 2.383 32 S HA -0.117 4.340 4.470 -0.022 0.000 0.229 32 S C 1.566 176.144 174.600 -0.037 0.000 1.030 32 S CA 0.849 59.013 58.200 -0.059 0.000 1.002 32 S CB -0.328 62.813 63.200 -0.098 0.000 0.829 32 S HN 0.174 nan 8.310 nan 0.000 0.467 33 R N 2.075 122.561 120.500 -0.025 0.000 2.391 33 R HA 0.245 4.572 4.340 -0.022 0.000 0.249 33 R C 0.381 176.694 176.300 0.022 0.000 0.957 33 R CA 0.139 56.250 56.100 0.017 0.000 1.093 33 R CB -1.678 28.677 30.300 0.090 0.000 1.156 33 R HN 0.773 nan 8.270 nan 0.000 0.526 34 N N 0.555 119.263 118.700 0.013 0.000 2.758 34 N HA -0.207 4.520 4.740 -0.022 0.000 0.248 34 N C -0.192 175.330 175.510 0.021 0.000 1.076 34 N CA -0.086 52.975 53.050 0.018 0.000 0.696 34 N CB -0.601 37.894 38.487 0.013 0.000 0.979 34 N HN 0.128 nan 8.380 nan 0.000 0.550 35 L N -0.445 120.791 121.223 0.022 0.000 2.470 35 L HA 0.150 4.477 4.340 -0.022 0.000 0.219 35 L C 2.039 178.940 176.870 0.051 0.000 1.071 35 L CA 1.661 56.511 54.840 0.017 0.000 0.850 35 L CB 0.336 42.385 42.059 -0.016 0.000 1.040 35 L HN 0.485 nan 8.230 nan 0.000 0.475 36 T N -5.497 109.102 114.554 0.076 0.000 3.252 36 T HA 0.197 4.534 4.350 -0.022 0.000 0.286 36 T C 1.211 176.018 174.700 0.178 0.000 1.013 36 T CA -0.382 61.807 62.100 0.149 0.000 0.914 36 T CB 0.091 69.072 68.868 0.188 0.000 1.131 36 T HN -0.007 nan 8.240 nan 0.000 0.529 37 K N 1.674 122.150 120.400 0.127 0.000 2.228 37 K HA 0.007 4.314 4.320 -0.022 0.000 0.202 37 K C 0.810 177.544 176.600 0.223 0.000 1.051 37 K CA 1.437 57.810 56.287 0.142 0.000 0.960 37 K CB 0.127 32.674 32.500 0.078 0.000 0.743 37 K HN 0.516 nan 8.250 nan 0.000 0.458 38 D N -0.527 119.956 120.400 0.137 0.000 2.563 38 D HA 0.037 4.664 4.640 -0.022 0.000 0.237 38 D C -0.085 176.024 176.300 -0.319 0.000 1.282 38 D CA -0.442 53.549 54.000 -0.016 0.000 0.816 38 D CB 0.159 40.934 40.800 -0.040 0.000 1.066 38 D HN 0.137 nan 8.370 nan 0.000 0.501 39 R N -2.156 118.259 120.500 -0.142 0.000 2.829 39 R HA 0.556 4.882 4.340 -0.022 0.000 0.284 39 R C -1.827 174.574 176.300 0.168 0.000 1.006 39 R CA -0.878 55.115 56.100 -0.177 0.000 0.844 39 R CB 0.160 30.394 30.300 -0.111 0.000 1.309 39 R HN -0.049 nan 8.270 nan 0.000 0.494 40 c N 1.226 119.931 118.600 0.173 0.000 2.281 40 c HA 0.505 5.062 4.570 -0.022 0.000 0.325 40 c C -0.158 174.029 174.090 0.162 0.000 1.282 40 c CA -0.479 55.977 56.329 0.212 0.000 1.640 40 c CB 0.849 43.445 42.510 0.143 0.000 2.288 40 c HN 0.664 nan 8.230 nan 0.000 0.507 41 K N 3.850 124.385 120.400 0.224 0.000 2.201 41 K HA 0.275 4.582 4.320 -0.022 0.000 0.278 41 K C -1.846 174.876 176.600 0.202 0.000 1.027 41 K CA -1.184 55.192 56.287 0.149 0.000 0.909 41 K CB 1.306 33.862 32.500 0.093 0.000 1.062 41 K HN 0.287 nan 8.250 nan 0.000 0.465 42 P HA -0.131 nan 4.420 nan 0.000 0.216 42 P C -0.414 176.983 177.300 0.161 0.000 1.153 42 P CA 0.607 63.773 63.100 0.109 0.000 0.844 42 P CB 0.173 31.904 31.700 0.052 0.000 0.787 43 V N -4.335 115.647 119.914 0.113 0.000 2.971 43 V HA 0.777 4.883 4.120 -0.022 0.000 0.309 43 V C -1.286 174.794 176.094 -0.023 0.000 1.130 43 V CA -1.133 61.215 62.300 0.081 0.000 0.964 43 V CB 2.181 34.032 31.823 0.047 0.000 1.029 43 V HN -0.081 nan 8.190 nan 0.000 0.427 44 N N 0.531 119.163 118.700 -0.114 0.000 2.504 44 N HA 0.697 5.423 4.740 -0.022 0.000 0.268 44 N C -1.279 173.986 175.510 -0.408 0.000 1.184 44 N CA -0.138 52.728 53.050 -0.306 0.000 0.875 44 N CB 2.757 40.989 38.487 -0.425 0.000 1.630 44 N HN 0.955 nan 8.380 nan 0.000 0.486 45 T N 2.232 116.425 114.554 -0.603 0.000 2.807 45 T HA 0.528 4.865 4.350 -0.022 0.000 0.279 45 T C -1.035 173.215 174.700 -0.751 0.000 0.993 45 T CA -0.171 61.570 62.100 -0.597 0.000 0.970 45 T CB 0.182 68.579 68.868 -0.785 0.000 0.950 45 T HN 0.257 nan 8.240 nan 0.000 0.441 46 F N 1.712 121.516 119.950 -0.244 0.000 2.443 46 F HA 0.567 5.085 4.527 -0.015 0.000 0.335 46 F C 0.096 175.692 175.800 -0.340 0.000 1.104 46 F CA -0.997 56.847 58.000 -0.260 0.000 1.013 46 F CB 1.420 40.337 39.000 -0.138 0.000 1.136 46 F HN 0.178 nan 8.300 nan 0.000 0.470 47 V N 3.457 123.292 119.914 -0.131 0.000 2.398 47 V HA 0.226 4.333 4.120 -0.022 0.000 0.286 47 V C -0.113 175.868 176.094 -0.187 0.000 1.026 47 V CA -0.795 61.442 62.300 -0.104 0.000 0.868 47 V CB 1.013 32.853 31.823 0.028 0.000 0.982 47 V HN 0.638 nan 8.190 nan 0.000 0.443 48 H N 4.293 123.401 119.070 0.064 0.000 2.483 48 H HA 0.476 5.019 4.556 -0.021 0.000 0.224 48 H C -0.301 175.042 175.328 0.026 0.000 1.690 48 H CA -0.188 55.879 56.048 0.031 0.000 1.217 48 H CB 0.384 30.138 29.762 -0.013 0.000 1.619 48 H HN 0.631 nan 8.280 nan 0.000 0.528 49 E N 0.703 120.956 120.200 0.087 0.000 2.416 49 E HA 0.191 4.528 4.350 -0.022 0.000 0.273 49 E C -0.106 176.524 176.600 0.050 0.000 0.935 49 E CA -0.780 55.660 56.400 0.066 0.000 0.784 49 E CB 2.017 31.752 29.700 0.058 0.000 1.301 49 E HN 0.362 nan 8.360 nan 0.000 0.454 50 S N 0.274 115.998 115.700 0.041 0.000 2.572 50 S HA 0.037 4.493 4.470 -0.022 0.000 0.279 50 S C 1.231 175.847 174.600 0.027 0.000 1.341 50 S CA -0.522 57.697 58.200 0.032 0.000 1.043 50 S CB 0.618 63.834 63.200 0.026 0.000 0.887 50 S HN 0.555 nan 8.310 nan 0.000 0.516 51 L N 2.791 124.028 121.223 0.022 0.000 2.043 51 L HA -0.039 4.288 4.340 -0.022 0.000 0.212 51 L C 2.531 179.408 176.870 0.011 0.000 1.075 51 L CA 2.520 57.369 54.840 0.016 0.000 0.752 51 L CB -1.384 40.681 42.059 0.011 0.000 0.891 51 L HN 0.957 nan 8.230 nan 0.000 0.432 52 A N -1.328 121.498 122.820 0.011 0.000 2.014 52 A HA -0.149 4.158 4.320 -0.022 0.000 0.218 52 A C 1.917 179.507 177.584 0.010 0.000 1.163 52 A CA 1.527 53.568 52.037 0.008 0.000 0.652 52 A CB -0.626 18.380 19.000 0.009 0.000 0.808 52 A HN 0.517 nan 8.150 nan 0.000 0.449 53 D N -0.378 120.032 120.400 0.017 0.000 2.183 53 D HA -0.059 4.568 4.640 -0.022 0.000 0.203 53 D C 1.970 178.281 176.300 0.017 0.000 0.969 53 D CA 1.103 55.116 54.000 0.022 0.000 0.842 53 D CB -0.153 40.665 40.800 0.030 0.000 0.957 53 D HN 0.232 nan 8.370 nan 0.000 0.484 54 V N 0.718 120.644 119.914 0.019 0.000 2.453 54 V HA -0.187 3.920 4.120 -0.022 0.000 0.247 54 V C 2.339 178.428 176.094 -0.008 0.000 1.048 54 V CA 1.302 63.612 62.300 0.018 0.000 1.049 54 V CB -0.441 31.403 31.823 0.035 0.000 0.672 54 V HN 0.160 nan 8.190 nan 0.000 0.457 55 Q N 0.050 119.842 119.800 -0.014 0.000 2.170 55 Q HA -0.143 4.184 4.340 -0.022 0.000 0.203 55 Q C 2.354 178.325 176.000 -0.048 0.000 0.976 55 Q CA 1.560 57.341 55.803 -0.036 0.000 0.858 55 Q CB -0.387 28.336 28.738 -0.025 0.000 0.907 55 Q HN 0.673 nan 8.270 nan 0.000 0.433 56 A N 0.313 123.116 122.820 -0.029 0.000 2.070 56 A HA -0.117 4.190 4.320 -0.022 0.000 0.220 56 A C 2.202 179.746 177.584 -0.066 0.000 1.159 56 A CA 0.981 53.000 52.037 -0.030 0.000 0.656 56 A CB -0.434 18.566 19.000 0.000 0.000 0.800 56 A HN 0.221 nan 8.150 nan 0.000 0.453 57 V N -1.026 118.843 119.914 -0.074 0.000 2.720 57 V HA -0.291 3.816 4.120 -0.022 0.000 0.256 57 V C 2.260 178.248 176.094 -0.175 0.000 1.082 57 V CA 1.719 63.956 62.300 -0.105 0.000 1.101 57 V CB -1.167 30.620 31.823 -0.060 0.000 0.693 57 V HN 0.706 nan 8.190 nan 0.000 0.479 58 c N 0.845 119.296 118.600 -0.248 0.000 2.466 58 c HA -0.009 4.547 4.570 -0.022 0.000 0.283 58 c C 2.261 175.971 174.090 -0.634 0.000 1.472 58 c CA 1.018 57.026 56.329 -0.536 0.000 1.765 58 c CB -1.580 40.708 42.510 -0.369 0.000 1.724 58 c HN 0.719 nan 8.230 nan 0.000 0.560 59 S N -1.487 114.028 115.700 -0.307 0.000 2.651 59 S HA 0.256 4.712 4.470 -0.022 0.000 0.246 59 S C 0.249 174.804 174.600 -0.076 0.000 1.039 59 S CA -0.428 57.660 58.200 -0.186 0.000 1.013 59 S CB -0.008 63.147 63.200 -0.075 0.000 0.861 59 S HN 0.679 nan 8.310 nan 0.000 0.485 60 Q N 1.054 120.780 119.800 -0.123 0.000 3.076 60 Q HA 0.421 4.748 4.340 -0.022 0.000 0.212 60 Q C -0.482 175.473 176.000 -0.075 0.000 1.168 60 Q CA -0.764 54.859 55.803 -0.299 0.000 0.333 60 Q CB 0.086 28.405 28.738 -0.698 0.000 5.777 60 Q HN 0.152 nan 8.270 nan 0.000 0.315 61 K N 2.339 122.634 120.400 -0.175 0.000 2.316 61 K HA 0.080 4.387 4.320 -0.022 0.000 0.289 61 K C -0.670 175.936 176.600 0.011 0.000 1.070 61 K CA 0.140 56.442 56.287 0.025 0.000 0.928 61 K CB -0.063 32.451 32.500 0.024 0.000 1.039 61 K HN 0.401 nan 8.250 nan 0.000 0.480 62 N N 3.863 122.548 118.700 -0.026 0.000 2.497 62 N HA 0.199 4.926 4.740 -0.022 0.000 0.268 62 N C -0.657 174.699 175.510 -0.257 0.000 1.171 62 N CA -0.174 52.662 53.050 -0.356 0.000 0.948 62 N CB 0.548 38.892 38.487 -0.239 0.000 1.069 62 N HN 0.370 nan 8.380 nan 0.000 0.460 63 V N 0.044 119.765 119.914 -0.323 0.000 3.160 63 V HA 0.801 4.908 4.120 -0.022 0.000 0.310 63 V C -0.227 175.753 176.094 -0.190 0.000 1.181 63 V CA -1.256 60.929 62.300 -0.191 0.000 1.047 63 V CB 0.890 32.627 31.823 -0.142 0.000 1.068 63 V HN 0.703 nan 8.190 nan 0.000 0.441 64 A N 0.202 122.949 122.820 -0.123 0.000 2.388 64 A HA 0.605 4.912 4.320 -0.022 0.000 0.257 64 A C 0.375 177.902 177.584 -0.094 0.000 1.095 64 A CA -0.138 51.841 52.037 -0.098 0.000 0.791 64 A CB -0.033 18.927 19.000 -0.066 0.000 1.029 64 A HN 1.153 nan 8.150 nan 0.000 0.489 65 c N 1.297 119.849 118.600 -0.081 0.000 2.580 65 c HA 0.205 4.762 4.570 -0.022 0.000 0.371 65 c C 2.022 176.081 174.090 -0.053 0.000 1.308 65 c CA -0.539 55.749 56.329 -0.068 0.000 2.428 65 c CB 0.308 42.786 42.510 -0.052 0.000 2.529 65 c HN 1.027 nan 8.230 nan 0.000 0.657 66 K N 1.585 121.957 120.400 -0.046 0.000 2.218 66 K HA -0.189 4.118 4.320 -0.022 0.000 0.205 66 K C 1.288 177.869 176.600 -0.032 0.000 1.046 66 K CA 1.930 58.195 56.287 -0.036 0.000 0.933 66 K CB -0.251 32.231 32.500 -0.029 0.000 0.728 66 K HN 0.762 nan 8.250 nan 0.000 0.454 67 N N -0.332 118.348 118.700 -0.034 0.000 2.383 67 N HA -0.002 4.725 4.740 -0.022 0.000 0.192 67 N C 1.014 176.508 175.510 -0.027 0.000 1.141 67 N CA 0.913 53.946 53.050 -0.030 0.000 0.851 67 N CB 0.516 38.983 38.487 -0.033 0.000 0.976 67 N HN 0.248 nan 8.380 nan 0.000 0.465 68 G N -0.774 108.008 108.800 -0.030 0.000 2.253 68 G HA2 -0.339 3.608 3.960 -0.022 0.000 0.251 68 G HA3 -0.339 3.608 3.960 -0.022 0.000 0.251 68 G C -0.045 174.838 174.900 -0.029 0.000 0.998 68 G CA 0.352 45.434 45.100 -0.029 0.000 0.621 68 G HN 0.526 nan 8.290 nan 0.000 0.524 69 Q N 0.265 120.049 119.800 -0.026 0.000 2.443 69 Q HA 0.498 4.825 4.340 -0.022 0.000 0.232 69 Q C 1.195 177.174 176.000 -0.036 0.000 1.026 69 Q CA 0.759 56.550 55.803 -0.020 0.000 0.924 69 Q CB 0.528 29.262 28.738 -0.006 0.000 1.256 69 Q HN 0.440 nan 8.270 nan 0.000 0.519 70 T N -2.139 112.396 114.554 -0.032 0.000 3.269 70 T HA 0.104 4.441 4.350 -0.022 0.000 0.269 70 T C 0.140 174.791 174.700 -0.080 0.000 0.993 70 T CA -0.592 61.467 62.100 -0.069 0.000 0.909 70 T CB -0.278 68.558 68.868 -0.054 0.000 1.115 70 T HN 0.583 nan 8.240 nan 0.000 0.543 71 N N 0.373 119.060 118.700 -0.022 0.000 2.376 71 N HA 0.166 4.893 4.740 -0.022 0.000 0.249 71 N C -0.489 175.016 175.510 -0.008 0.000 1.140 71 N CA -0.466 52.633 53.050 0.082 0.000 0.870 71 N CB -0.664 37.935 38.487 0.185 0.000 1.124 71 N HN 0.291 nan 8.380 nan 0.000 0.505 72 c N 0.497 118.948 118.600 -0.249 0.000 2.397 72 c HA 0.625 5.182 4.570 -0.022 0.000 0.343 72 c C -0.813 172.936 174.090 -0.569 0.000 1.188 72 c CA -0.357 55.841 56.329 -0.218 0.000 1.992 72 c CB -0.088 42.327 42.510 -0.159 0.000 2.358 72 c HN 0.445 nan 8.230 nan 0.000 0.518 73 Y N 0.639 120.892 120.300 -0.078 0.000 2.470 73 Y HA 0.477 5.014 4.550 -0.022 0.000 0.341 73 Y C -0.144 175.683 175.900 -0.121 0.000 1.021 73 Y CA -0.508 57.539 58.100 -0.088 0.000 1.025 73 Y CB 1.223 39.634 38.460 -0.081 0.000 1.266 73 Y HN 0.612 nan 8.280 nan 0.000 0.448 74 Q N 2.108 121.899 119.800 -0.015 0.000 2.293 74 Q HA 0.531 4.857 4.340 -0.022 0.000 0.261 74 Q C -0.625 175.333 176.000 -0.070 0.000 0.960 74 Q CA -0.863 54.912 55.803 -0.047 0.000 0.882 74 Q CB 1.302 30.001 28.738 -0.066 0.000 1.275 74 Q HN 0.800 nan 8.270 nan 0.000 0.445 75 S N 3.124 118.817 115.700 -0.012 0.000 2.549 75 S HA 0.029 4.486 4.470 -0.022 0.000 0.286 75 S C 0.430 175.100 174.600 0.115 0.000 1.314 75 S CA -0.314 57.880 58.200 -0.010 0.000 1.062 75 S CB 0.317 63.551 63.200 0.055 0.000 0.865 75 S HN 0.662 nan 8.310 nan 0.000 0.498 76 Y N 2.110 122.496 120.300 0.143 0.000 2.224 76 Y HA 0.051 4.589 4.550 -0.020 0.000 0.289 76 Y C 1.941 177.976 175.900 0.225 0.000 1.146 76 Y CA 0.838 59.027 58.100 0.148 0.000 1.182 76 Y CB -0.643 37.871 38.460 0.089 0.000 0.983 76 Y HN 0.654 nan 8.280 nan 0.000 0.524 77 S N -0.979 114.895 115.700 0.290 0.000 2.718 77 S HA 0.421 4.878 4.470 -0.022 0.000 0.300 77 S C -0.030 174.479 174.600 -0.153 0.000 1.117 77 S CA -0.639 57.627 58.200 0.111 0.000 1.002 77 S CB 0.709 63.957 63.200 0.080 0.000 1.092 77 S HN 0.288 nan 8.310 nan 0.000 0.542 78 T N 0.739 115.079 114.554 -0.357 0.000 2.899 78 T HA 0.585 4.922 4.350 -0.022 0.000 0.295 78 T C -0.158 174.470 174.700 -0.121 0.000 1.033 78 T CA -0.386 61.484 62.100 -0.383 0.000 1.084 78 T CB 0.193 68.874 68.868 -0.312 0.000 0.979 78 T HN 0.501 nan 8.240 nan 0.000 0.532 79 M N 1.581 121.148 119.600 -0.055 0.000 2.591 79 M HA 0.381 4.848 4.480 -0.022 0.000 0.306 79 M C 0.196 176.521 176.300 0.042 0.000 1.190 79 M CA -0.920 54.389 55.300 0.015 0.000 0.889 79 M CB 2.600 35.229 32.600 0.048 0.000 1.728 79 M HN 0.756 nan 8.290 nan 0.000 0.458 80 S N 2.607 118.347 115.700 0.067 0.000 2.498 80 S HA 0.482 4.938 4.470 -0.022 0.000 0.281 80 S C -0.749 173.956 174.600 0.176 0.000 1.265 80 S CA -0.476 57.784 58.200 0.100 0.000 1.071 80 S CB -0.533 62.724 63.200 0.095 0.000 0.894 80 S HN 0.476 nan 8.310 nan 0.000 0.491 81 I N 2.090 122.760 120.570 0.167 0.000 2.865 81 I HA 0.659 4.816 4.170 -0.022 0.000 0.302 81 I C -0.634 175.594 176.117 0.184 0.000 1.140 81 I CA -0.608 60.790 61.300 0.164 0.000 1.021 81 I CB 2.421 40.490 38.000 0.114 0.000 1.233 81 I HN 0.311 nan 8.210 nan 0.000 0.427 82 T N 2.874 117.548 114.554 0.199 0.000 2.786 82 T HA 0.394 4.731 4.350 -0.022 0.000 0.283 82 T C -0.969 173.832 174.700 0.170 0.000 0.992 82 T CA -0.419 61.809 62.100 0.213 0.000 0.954 82 T CB 0.754 69.812 68.868 0.318 0.000 0.934 82 T HN 0.536 nan 8.240 nan 0.000 0.440 83 D N 2.024 122.497 120.400 0.121 0.000 2.264 83 D HA 0.303 4.930 4.640 -0.022 0.000 0.250 83 D C -0.425 175.951 176.300 0.126 0.000 1.113 83 D CA -0.164 53.884 54.000 0.081 0.000 0.871 83 D CB 1.259 42.102 40.800 0.071 0.000 1.167 83 D HN 0.484 nan 8.370 nan 0.000 0.447 84 c N 3.025 121.684 118.600 0.098 0.000 2.281 84 c HA 0.507 5.064 4.570 -0.022 0.000 0.323 84 c C 0.492 174.721 174.090 0.232 0.000 1.270 84 c CA -0.788 55.633 56.329 0.153 0.000 1.559 84 c CB 0.259 42.769 42.510 0.001 0.000 2.239 84 c HN 0.514 nan 8.230 nan 0.000 0.488 85 R N 2.207 122.891 120.500 0.306 0.000 2.575 85 R HA 0.333 4.660 4.340 -0.022 0.000 0.293 85 R C -0.474 175.926 176.300 0.168 0.000 0.983 85 R CA -0.361 55.883 56.100 0.241 0.000 0.887 85 R CB 1.085 31.458 30.300 0.121 0.000 1.184 85 R HN 0.800 nan 8.270 nan 0.000 0.445 86 E N 1.887 122.083 120.200 -0.006 0.000 2.452 86 E HA -0.033 4.304 4.350 -0.022 0.000 0.261 86 E C 0.048 176.553 176.600 -0.158 0.000 0.987 86 E CA 0.568 56.770 56.400 -0.329 0.000 0.926 86 E CB 0.782 30.313 29.700 -0.282 0.000 0.934 86 E HN 0.625 nan 8.360 nan 0.000 0.452 87 T N -0.090 114.359 114.554 -0.176 0.000 2.766 87 T HA 0.141 4.478 4.350 -0.022 0.000 0.295 87 T C 1.369 176.024 174.700 -0.075 0.000 1.024 87 T CA -0.399 61.650 62.100 -0.085 0.000 1.018 87 T CB 1.235 70.061 68.868 -0.070 0.000 1.002 87 T HN 0.510 nan 8.240 nan 0.000 0.532 88 G N 0.077 108.851 108.800 -0.043 0.000 2.470 88 G HA2 -0.086 3.861 3.960 -0.022 0.000 0.220 88 G HA3 -0.086 3.861 3.960 -0.022 0.000 0.220 88 G C 1.250 176.128 174.900 -0.037 0.000 1.121 88 G CA 0.506 45.587 45.100 -0.033 0.000 0.766 88 G HN 0.825 nan 8.290 nan 0.000 0.553 89 S N -0.313 115.361 115.700 -0.044 0.000 2.614 89 S HA 0.356 4.812 4.470 -0.022 0.000 0.230 89 S C 0.695 175.261 174.600 -0.056 0.000 0.952 89 S CA -0.218 57.957 58.200 -0.041 0.000 0.949 89 S CB 0.534 63.715 63.200 -0.033 0.000 0.786 89 S HN 0.189 nan 8.310 nan 0.000 0.478 90 S N 2.006 117.657 115.700 -0.081 0.000 2.499 90 S HA 0.551 5.008 4.470 -0.022 0.000 0.279 90 S C -0.564 174.002 174.600 -0.058 0.000 1.219 90 S CA -0.554 57.585 58.200 -0.103 0.000 1.062 90 S CB 0.709 63.788 63.200 -0.202 0.000 0.978 90 S HN 0.461 nan 8.310 nan 0.000 0.489 91 K N 3.771 124.150 120.400 -0.035 0.000 2.553 91 K HA 0.196 4.503 4.320 -0.022 0.000 0.250 91 K C -1.625 174.994 176.600 0.032 0.000 0.953 91 K CA -0.729 55.564 56.287 0.010 0.000 0.800 91 K CB 1.025 33.527 32.500 0.003 0.000 1.243 91 K HN 0.709 nan 8.250 nan 0.000 0.435 92 Y N 5.804 126.096 120.300 -0.015 0.000 2.811 92 Y HA -0.001 4.537 4.550 -0.020 0.000 0.334 92 Y C -1.417 174.482 175.900 -0.002 0.000 1.247 92 Y CA -0.540 57.560 58.100 -0.001 0.000 1.526 92 Y CB 0.882 39.344 38.460 0.005 0.000 1.284 92 Y HN 0.540 nan 8.280 nan 0.000 0.586 93 P HA -0.039 nan 4.420 nan 0.000 0.249 93 P C -0.732 176.317 177.300 -0.418 0.000 1.229 93 P CA 0.654 63.148 63.100 -1.010 0.000 0.788 93 P CB 0.306 31.464 31.700 -0.903 0.000 1.072 94 N N 0.725 119.297 118.700 -0.212 0.000 3.303 94 N HA 0.080 4.807 4.740 -0.022 0.000 0.304 94 N C -0.014 175.453 175.510 -0.071 0.000 1.302 94 N CA -0.091 52.892 53.050 -0.113 0.000 1.213 94 N CB -0.448 37.989 38.487 -0.083 0.000 1.481 94 N HN 0.133 nan 8.380 nan 0.000 0.546 95 c N 1.139 119.717 118.600 -0.038 0.000 2.657 95 c HA 0.493 5.049 4.570 -0.022 0.000 0.420 95 c C 1.136 175.180 174.090 -0.077 0.000 1.323 95 c CA -0.647 55.660 56.329 -0.038 0.000 1.894 95 c CB -0.641 41.947 42.510 0.131 0.000 2.681 95 c HN 0.587 nan 8.230 nan 0.000 0.613 96 A N 2.688 125.346 122.820 -0.269 0.000 2.422 96 A HA 0.806 5.113 4.320 -0.022 0.000 0.302 96 A C -1.473 175.848 177.584 -0.438 0.000 1.041 96 A CA -0.387 51.540 52.037 -0.184 0.000 0.708 96 A CB 0.795 19.729 19.000 -0.110 0.000 1.257 96 A HN 0.785 nan 8.150 nan 0.000 0.414 97 Y N 1.050 121.369 120.300 0.031 0.000 2.536 97 Y HA 0.531 5.065 4.550 -0.026 0.000 0.347 97 Y C 0.204 176.132 175.900 0.047 0.000 1.000 97 Y CA -0.852 57.274 58.100 0.042 0.000 1.051 97 Y CB 2.073 40.566 38.460 0.056 0.000 1.259 97 Y HN 0.455 nan 8.280 nan 0.000 0.468 98 K N 1.749 122.257 120.400 0.180 0.000 2.185 98 K HA 0.426 4.733 4.320 -0.022 0.000 0.269 98 K C -0.866 175.839 176.600 0.175 0.000 0.987 98 K CA -0.413 55.955 56.287 0.135 0.000 0.865 98 K CB 1.547 34.098 32.500 0.085 0.000 1.090 98 K HN 0.633 nan 8.250 nan 0.000 0.450 99 T N 2.404 117.051 114.554 0.155 0.000 2.749 99 T HA 0.291 4.628 4.350 -0.022 0.000 0.287 99 T C -0.276 174.494 174.700 0.116 0.000 0.970 99 T CA -0.269 61.930 62.100 0.166 0.000 0.980 99 T CB 0.674 69.649 68.868 0.178 0.000 0.924 99 T HN 0.311 nan 8.240 nan 0.000 0.456 100 T N 3.864 118.485 114.554 0.111 0.000 2.815 100 T HA 0.403 4.740 4.350 -0.022 0.000 0.289 100 T C -0.355 174.387 174.700 0.071 0.000 1.000 100 T CA -0.744 61.403 62.100 0.078 0.000 0.958 100 T CB 1.603 70.515 68.868 0.073 0.000 0.944 100 T HN 0.462 nan 8.240 nan 0.000 0.442 101 Q N 2.370 122.195 119.800 0.041 0.000 2.230 101 Q HA 0.781 5.108 4.340 -0.022 0.000 0.253 101 Q C -0.981 175.037 176.000 0.030 0.000 0.919 101 Q CA -0.389 55.429 55.803 0.025 0.000 0.908 101 Q CB 1.165 29.885 28.738 -0.031 0.000 1.245 101 Q HN 0.901 nan 8.270 nan 0.000 0.437 102 A N 3.530 126.375 122.820 0.041 0.000 2.586 102 A HA 0.605 4.912 4.320 -0.022 0.000 0.290 102 A C -1.633 175.975 177.584 0.039 0.000 1.086 102 A CA -0.914 51.146 52.037 0.038 0.000 0.665 102 A CB 1.384 20.415 19.000 0.051 0.000 1.279 102 A HN 0.778 nan 8.150 nan 0.000 0.423 103 N N 1.175 119.890 118.700 0.024 0.000 2.483 103 N HA 0.448 5.175 4.740 -0.022 0.000 0.267 103 N C -1.362 174.142 175.510 -0.010 0.000 0.998 103 N CA -0.266 52.788 53.050 0.007 0.000 0.918 103 N CB 1.651 40.132 38.487 -0.009 0.000 1.215 103 N HN 0.546 nan 8.380 nan 0.000 0.500 104 K N 0.885 121.279 120.400 -0.011 0.000 2.512 104 K HA 0.378 4.685 4.320 -0.022 0.000 0.263 104 K C -0.799 175.762 176.600 -0.066 0.000 0.966 104 K CA -0.781 55.502 56.287 -0.007 0.000 0.851 104 K CB 2.246 34.795 32.500 0.082 0.000 1.395 104 K HN 0.418 nan 8.250 nan 0.000 0.440 105 H N 1.774 120.874 119.070 0.050 0.000 2.652 105 H HA 0.221 4.763 4.556 -0.023 0.000 0.349 105 H C 0.164 175.499 175.328 0.011 0.000 1.099 105 H CA 0.018 56.086 56.048 0.033 0.000 1.417 105 H CB 0.804 30.578 29.762 0.020 0.000 1.457 105 H HN 0.487 nan 8.280 nan 0.000 0.568 106 I N 0.148 120.767 120.570 0.081 0.000 2.607 106 I HA 0.493 4.650 4.170 -0.022 0.000 0.305 106 I C -0.657 175.368 176.117 -0.154 0.000 0.995 106 I CA -1.006 60.258 61.300 -0.061 0.000 1.148 106 I CB 1.484 39.480 38.000 -0.007 0.000 1.323 106 I HN 0.263 nan 8.210 nan 0.000 0.461 107 I N 5.844 126.208 120.570 -0.343 0.000 2.418 107 I HA 0.456 4.613 4.170 -0.022 0.000 0.287 107 I C -0.312 175.580 176.117 -0.376 0.000 1.008 107 I CA -0.639 60.503 61.300 -0.264 0.000 1.104 107 I CB 1.915 39.796 38.000 -0.198 0.000 1.264 107 I HN 0.557 nan 8.210 nan 0.000 0.438 108 V N 2.868 122.661 119.914 -0.200 0.000 2.864 108 V HA 0.970 5.077 4.120 -0.022 0.000 0.314 108 V C -0.076 176.002 176.094 -0.026 0.000 1.073 108 V CA -0.828 61.388 62.300 -0.140 0.000 0.956 108 V CB 1.675 33.445 31.823 -0.087 0.000 1.023 108 V HN 0.733 nan 8.190 nan 0.000 0.435 109 A N 2.257 125.072 122.820 -0.008 0.000 2.301 109 A HA 0.775 5.082 4.320 -0.022 0.000 0.312 109 A C -0.153 177.402 177.584 -0.049 0.000 1.182 109 A CA -0.344 51.704 52.037 0.019 0.000 0.826 109 A CB 0.550 19.584 19.000 0.056 0.000 1.134 109 A HN 1.149 nan 8.150 nan 0.000 0.501 110 c N 1.462 119.994 118.600 -0.114 0.000 2.507 110 c HA 0.845 5.402 4.570 -0.022 0.000 0.319 110 c C 0.131 173.891 174.090 -0.551 0.000 1.208 110 c CA -0.465 55.582 56.329 -0.470 0.000 1.619 110 c CB 0.908 42.868 42.510 -0.916 0.000 2.230 110 c HN 0.977 nan 8.230 nan 0.000 0.492 111 E N 0.101 120.030 120.200 -0.451 0.000 2.430 111 E HA 0.619 4.956 4.350 -0.022 0.000 0.279 111 E C -0.176 176.415 176.600 -0.016 0.000 1.003 111 E CA -0.202 56.127 56.400 -0.119 0.000 0.801 111 E CB 2.348 32.036 29.700 -0.020 0.000 1.313 111 E HN 1.261 nan 8.360 nan 0.000 0.459 112 G N 1.594 110.473 108.800 0.132 0.000 2.660 112 G HA2 -0.180 3.767 3.960 -0.022 0.000 0.247 112 G HA3 -0.180 3.767 3.960 -0.022 0.000 0.247 112 G C -0.999 173.993 174.900 0.155 0.000 1.328 112 G CA -0.502 44.660 45.100 0.104 0.000 0.884 112 G HN 0.443 nan 8.290 nan 0.000 0.531 113 N N 1.262 120.013 118.700 0.085 0.000 2.571 113 N HA 0.434 5.161 4.740 -0.022 0.000 0.286 113 N C -2.108 173.427 175.510 0.042 0.000 1.138 113 N CA -0.660 52.433 53.050 0.071 0.000 0.859 113 N CB 1.643 40.157 38.487 0.045 0.000 1.414 113 N HN 0.758 nan 8.380 nan 0.000 0.529 114 P HA 0.115 nan 4.420 nan 0.000 0.272 114 P C -0.720 176.640 177.300 0.100 0.000 1.223 114 P CA -0.142 62.993 63.100 0.059 0.000 0.784 114 P CB 0.779 32.497 31.700 0.031 0.000 0.923 115 Y N 2.657 122.929 120.300 -0.046 0.000 2.674 115 Y HA 0.281 4.819 4.550 -0.021 0.000 0.354 115 Y C 0.261 176.115 175.900 -0.076 0.000 1.089 115 Y CA -0.237 57.827 58.100 -0.060 0.000 1.444 115 Y CB -0.373 38.037 38.460 -0.084 0.000 1.187 115 Y HN 0.217 nan 8.280 nan 0.000 0.523 116 V N 4.306 124.107 119.914 -0.189 0.000 3.001 116 V HA 0.721 4.828 4.120 -0.022 0.000 0.314 116 V C -2.849 173.106 176.094 -0.232 0.000 1.099 116 V CA -3.377 58.821 62.300 -0.169 0.000 0.989 116 V CB 1.889 33.661 31.823 -0.085 0.000 1.040 116 V HN 0.470 nan 8.190 nan 0.000 0.434 117 P HA 0.194 nan 4.420 nan 0.000 0.263 117 P C 0.583 177.793 177.300 -0.151 0.000 1.195 117 P CA 0.356 63.369 63.100 -0.144 0.000 0.762 117 P CB 0.878 32.534 31.700 -0.073 0.000 0.799 118 V N -0.047 119.752 119.914 -0.191 0.000 3.572 118 V HA 0.334 4.441 4.120 -0.022 0.000 0.260 118 V C 0.350 176.089 176.094 -0.591 0.000 1.324 118 V CA 0.731 62.837 62.300 -0.325 0.000 1.068 118 V CB -0.434 31.214 31.823 -0.291 0.000 0.837 118 V HN 0.444 nan 8.190 nan 0.000 0.450 119 H N -0.483 118.586 119.070 -0.002 0.000 2.961 119 H HA 0.528 5.084 4.556 0.000 0.000 0.371 119 H C -1.915 173.451 175.328 0.064 0.000 1.190 119 H CA -0.950 55.117 56.048 0.031 0.000 1.138 119 H CB 2.438 32.205 29.762 0.009 0.000 1.816 119 H HN 0.260 nan 8.280 nan 0.000 0.551 120 F N 1.813 121.819 119.950 0.094 0.000 2.361 120 F HA 0.129 4.639 4.527 -0.029 0.000 0.364 120 F C 0.941 176.761 175.800 0.034 0.000 1.120 120 F CA -0.261 57.757 58.000 0.029 0.000 1.102 120 F CB 0.658 39.651 39.000 -0.012 0.000 1.183 120 F HN 0.562 nan 8.300 nan 0.000 0.476 121 D N 3.559 123.822 120.400 -0.229 0.000 2.216 121 D HA 0.370 4.996 4.640 -0.022 0.000 0.208 121 D C -0.139 176.078 176.300 -0.137 0.000 0.960 121 D CA 1.179 55.103 54.000 -0.126 0.000 0.861 121 D CB 0.433 41.154 40.800 -0.131 0.000 0.985 121 D HN 0.614 nan 8.370 nan 0.000 0.493 122 A N -1.483 121.129 122.820 -0.348 0.000 2.489 122 A HA 0.566 4.872 4.320 -0.022 0.000 0.293 122 A C -1.332 176.154 177.584 -0.163 0.000 1.004 122 A CA -0.719 51.249 52.037 -0.114 0.000 0.626 122 A CB 0.729 19.695 19.000 -0.056 0.000 1.345 122 A HN -0.048 nan 8.150 nan 0.000 0.447 123 S N -0.752 114.997 115.700 0.082 0.000 2.536 123 S HA 0.848 5.305 4.470 -0.022 0.000 0.298 123 S C -0.136 174.518 174.600 0.091 0.000 1.083 123 S CA -0.022 58.245 58.200 0.111 0.000 0.995 123 S CB 1.623 64.958 63.200 0.225 0.000 1.058 123 S HN 2.045 nan 8.310 nan 0.000 0.488 124 V N 0.000 119.981 119.914 0.112 0.000 2.409 124 V HA 0.000 4.107 4.120 -0.022 0.000 0.244 124 V CA 0.000 62.367 62.300 0.112 0.000 1.235 124 V CB 0.000 31.856 31.823 0.056 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556