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 2b9p_1_S DATA FIRST_RESID 9 DATA SEQUENCE PMRRRREART DYHQRLRLLK SGKPRLVARK SNKHVRAQLV TXXPNGDDTL DATA SEQUENCE ASAHSSDLAE YGWEXPTGXX XSAYLTGLLA GLRAQEAGVE EAVLDIGLNS DATA SEQUENCE PTPXXKVFAI QEGAIDAGLD I 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.298 177.300 -0.004 0.000 1.155 9 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 9 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 10 M N 1.945 121.543 119.600 -0.004 0.000 2.180 10 M HA 0.267 4.747 4.480 0.000 0.000 0.358 10 M C 2.018 178.307 176.300 -0.017 0.000 1.233 10 M CA -0.310 54.985 55.300 -0.008 0.000 1.114 10 M CB 1.027 33.625 32.600 -0.003 0.000 1.594 10 M HN 0.475 nan 8.290 nan 0.000 0.467 11 R N 3.207 123.690 120.500 -0.028 0.000 2.489 11 R HA -0.310 4.030 4.340 0.000 0.000 0.239 11 R C 0.229 176.502 176.300 -0.044 0.000 0.966 11 R CA 2.553 58.627 56.100 -0.042 0.000 0.898 11 R CB -1.232 29.030 30.300 -0.063 0.000 0.879 11 R HN 0.736 nan 8.270 nan 0.000 0.461 12 R N 0.869 121.342 120.500 -0.046 0.000 2.568 12 R HA 0.215 4.555 4.340 0.000 0.000 0.288 12 R C 1.151 177.491 176.300 0.067 0.000 1.077 12 R CA 0.222 56.326 56.100 0.006 0.000 1.102 12 R CB 0.285 30.567 30.300 -0.029 0.000 1.278 12 R HN 0.336 nan 8.270 nan 0.000 0.560 13 R N 1.224 121.737 120.500 0.022 0.000 2.544 13 R HA 0.117 4.457 4.340 0.000 0.000 0.426 13 R C 0.952 177.256 176.300 0.006 0.000 0.943 13 R CA -0.030 56.078 56.100 0.014 0.000 1.162 13 R CB 0.469 30.771 30.300 0.003 0.000 1.588 13 R HN 0.052 nan 8.270 nan 0.000 0.563 14 R N -0.603 119.901 120.500 0.006 0.000 2.635 14 R HA 0.148 4.488 4.340 0.000 0.000 0.241 14 R C 0.591 176.894 176.300 0.004 0.000 0.941 14 R CA 0.193 56.294 56.100 0.002 0.000 1.014 14 R CB 0.027 30.326 30.300 -0.002 0.000 1.517 14 R HN 0.229 nan 8.270 nan 0.000 0.594 15 E N 1.719 121.923 120.200 0.007 0.000 2.179 15 E HA 0.362 4.712 4.350 0.000 0.000 0.236 15 E C -0.448 176.160 176.600 0.013 0.000 0.843 15 E CA 0.980 57.385 56.400 0.008 0.000 1.245 15 E CB 0.220 29.924 29.700 0.008 0.000 1.113 15 E HN 0.372 nan 8.360 nan 0.000 0.548 16 A N -1.234 121.600 122.820 0.023 0.000 2.593 16 A HA 0.303 4.623 4.320 0.000 0.000 0.445 16 A C 0.170 177.770 177.584 0.026 0.000 0.678 16 A CA 0.310 52.360 52.037 0.022 0.000 0.490 16 A CB -0.027 18.980 19.000 0.012 0.000 2.267 16 A HN 0.520 nan 8.150 nan 0.000 0.428 17 R N -0.947 119.567 120.500 0.023 0.000 1.547 17 R HA -0.139 4.201 4.340 0.000 0.000 0.110 17 R C 0.915 177.233 176.300 0.029 0.000 0.906 17 R CA 3.558 59.670 56.100 0.020 0.000 1.919 17 R CB -2.426 27.885 30.300 0.018 0.000 0.568 17 R HN 2.587 nan 8.270 nan 0.000 0.690 18 T N -0.162 114.428 114.554 0.059 0.000 2.732 18 T HA 0.259 4.609 4.350 0.000 0.000 0.365 18 T C 0.252 174.985 174.700 0.055 0.000 1.077 18 T CA 1.679 63.833 62.100 0.091 0.000 1.044 18 T CB 0.057 69.034 68.868 0.183 0.000 1.220 18 T HN 0.493 nan 8.240 nan 0.000 0.517 19 D N -2.197 118.234 120.400 0.052 0.000 2.520 19 D HA 0.085 4.725 4.640 0.000 0.000 0.386 19 D C 0.935 177.113 176.300 -0.202 0.000 1.267 19 D CA 0.342 54.278 54.000 -0.106 0.000 0.958 19 D CB -0.647 40.116 40.800 -0.062 0.000 1.462 19 D HN 0.654 nan 8.370 nan 0.000 0.438 20 Y N 0.697 121.028 120.300 0.052 0.000 2.666 20 Y HA -0.453 4.097 4.550 0.000 0.000 0.248 20 Y C 1.725 177.706 175.900 0.134 0.000 1.420 20 Y CA 2.334 60.481 58.100 0.078 0.000 0.968 20 Y CB -1.416 37.094 38.460 0.082 0.000 0.760 20 Y HN 0.309 nan 8.280 nan 0.000 0.553 21 H N 0.760 119.351 119.070 -0.799 0.000 2.421 21 H HA -0.135 4.421 4.556 0.000 0.000 0.298 21 H C 1.706 176.911 175.328 -0.205 0.000 1.087 21 H CA 1.157 56.934 56.048 -0.451 0.000 1.330 21 H CB 0.117 29.520 29.762 -0.599 0.000 1.388 21 H HN 0.650 nan 8.280 nan 0.000 0.526 22 Q N 0.676 120.422 119.800 -0.090 0.000 2.515 22 Q HA -0.053 4.287 4.340 0.000 0.000 0.212 22 Q C 1.793 177.773 176.000 -0.033 0.000 0.970 22 Q CA 0.574 56.343 55.803 -0.056 0.000 0.941 22 Q CB -0.276 28.430 28.738 -0.053 0.000 0.998 22 Q HN 0.345 nan 8.270 nan 0.000 0.518 23 R N 0.474 120.967 120.500 -0.012 0.000 2.074 23 R HA 0.182 4.522 4.340 0.000 0.000 0.218 23 R C 1.776 178.071 176.300 -0.008 0.000 1.137 23 R CA 0.349 56.456 56.100 0.011 0.000 0.998 23 R CB -0.047 30.290 30.300 0.062 0.000 0.895 23 R HN 0.321 nan 8.270 nan 0.000 0.442 24 L N 1.259 122.468 121.223 -0.023 0.000 2.263 24 L HA -0.182 4.158 4.340 0.000 0.000 0.216 24 L C 2.704 179.520 176.870 -0.091 0.000 1.111 24 L CA 1.339 56.134 54.840 -0.076 0.000 0.773 24 L CB -0.722 41.222 42.059 -0.191 0.000 0.906 24 L HN 0.310 nan 8.230 nan 0.000 0.439 25 R N 1.454 121.904 120.500 -0.083 0.000 2.112 25 R HA -0.213 4.127 4.340 0.000 0.000 0.242 25 R C 2.211 178.485 176.300 -0.043 0.000 1.137 25 R CA 1.898 57.960 56.100 -0.063 0.000 0.944 25 R CB -0.371 29.900 30.300 -0.048 0.000 0.857 25 R HN 0.340 nan 8.270 nan 0.000 0.435 26 L N 1.295 122.500 121.223 -0.031 0.000 2.313 26 L HA -0.094 4.246 4.340 0.000 0.000 0.214 26 L C 2.488 179.346 176.870 -0.020 0.000 1.119 26 L CA 0.033 54.861 54.840 -0.021 0.000 0.809 26 L CB -0.487 41.563 42.059 -0.015 0.000 0.933 26 L HN 0.371 nan 8.230 nan 0.000 0.449 27 L N 0.914 122.122 121.223 -0.024 0.000 1.976 27 L HA -0.350 3.990 4.340 0.000 0.000 0.223 27 L C 2.399 179.257 176.870 -0.021 0.000 1.081 27 L CA 2.165 56.993 54.840 -0.020 0.000 0.784 27 L CB -0.952 41.090 42.059 -0.028 0.000 0.896 27 L HN 0.359 nan 8.230 nan 0.000 0.438 28 K N -0.661 119.721 120.400 -0.029 0.000 2.067 28 K HA -0.251 4.069 4.320 0.000 0.000 0.226 28 K C 1.024 177.615 176.600 -0.015 0.000 1.046 28 K CA 2.282 58.554 56.287 -0.024 0.000 0.967 28 K CB -0.138 32.346 32.500 -0.026 0.000 0.749 28 K HN 0.593 nan 8.250 nan 0.000 0.456 29 S N -5.325 110.367 115.700 -0.013 0.000 2.655 29 S HA 0.445 4.915 4.470 0.000 0.000 0.273 29 S C -0.204 174.392 174.600 -0.007 0.000 1.177 29 S CA 0.377 58.572 58.200 -0.008 0.000 0.918 29 S CB 0.946 64.142 63.200 -0.007 0.000 1.217 29 S HN 0.651 nan 8.310 nan 0.000 0.492 30 G N 0.478 109.275 108.800 -0.004 0.000 2.391 30 G HA2 -0.011 3.949 3.960 0.000 0.000 0.204 30 G HA3 -0.011 3.949 3.960 0.000 0.000 0.204 30 G C 0.116 175.015 174.900 -0.001 0.000 1.012 30 G CA 0.730 45.829 45.100 -0.003 0.000 0.651 30 G HN 0.961 nan 8.290 nan 0.000 0.494 31 K N -1.005 119.395 120.400 -0.001 0.000 6.212 31 K HA 0.169 4.489 4.320 0.000 0.000 0.823 31 K C -2.958 173.643 176.600 0.001 0.000 0.885 31 K CA -0.415 55.873 56.287 0.001 0.000 1.088 31 K CB -0.221 32.280 32.500 0.002 0.000 2.102 31 K HN 0.139 nan 8.250 nan 0.000 1.064 32 P HA -0.013 nan 4.420 nan 0.000 0.266 32 P C -0.621 176.680 177.300 0.002 0.000 1.195 32 P CA 0.320 63.422 63.100 0.004 0.000 0.768 32 P CB 0.346 32.050 31.700 0.006 0.000 0.838 33 R N 2.952 123.453 120.500 0.003 0.000 4.739 33 R HA 0.006 4.346 4.340 0.000 0.000 0.203 33 R C 0.751 177.050 176.300 -0.002 0.000 2.125 33 R CA -0.346 55.755 56.100 0.001 0.000 1.743 33 R CB -1.474 28.829 30.300 0.006 0.000 1.271 33 R HN 0.466 nan 8.270 nan 0.000 0.746 34 L N -1.077 120.143 121.223 -0.004 0.000 7.936 34 L HA -0.119 4.221 4.340 0.000 0.000 0.278 34 L C -0.137 176.722 176.870 -0.018 0.000 1.767 34 L CA 0.258 55.092 54.840 -0.010 0.000 0.466 34 L CB -1.614 40.439 42.059 -0.010 0.000 1.389 34 L HN -0.171 nan 8.230 nan 0.000 0.215 35 V N 0.639 120.545 119.914 -0.013 0.000 2.557 35 V HA 0.330 4.450 4.120 0.000 0.000 0.301 35 V C 1.280 177.357 176.094 -0.029 0.000 1.026 35 V CA 0.317 62.608 62.300 -0.015 0.000 1.137 35 V CB -0.273 31.549 31.823 -0.001 0.000 0.917 35 V HN 0.756 nan 8.190 nan 0.000 0.484 36 A N 6.905 129.703 122.820 -0.037 0.000 2.394 36 A HA 0.582 4.902 4.320 0.000 0.000 0.333 36 A C 0.193 177.754 177.584 -0.037 0.000 1.397 36 A CA -0.821 51.185 52.037 -0.051 0.000 0.884 36 A CB 0.135 19.098 19.000 -0.061 0.000 1.147 36 A HN 0.697 nan 8.150 nan 0.000 0.505 37 R N 2.200 122.683 120.500 -0.028 0.000 2.347 37 R HA 0.268 4.608 4.340 0.000 0.000 0.304 37 R C 0.062 176.369 176.300 0.012 0.000 1.072 37 R CA 0.064 56.163 56.100 -0.001 0.000 0.980 37 R CB 0.579 30.889 30.300 0.016 0.000 0.986 37 R HN 0.859 nan 8.270 nan 0.000 0.448 38 K N -0.161 120.250 120.400 0.017 0.000 2.238 38 K HA 0.595 4.915 4.320 0.000 0.000 0.239 38 K C -0.417 176.211 176.600 0.047 0.000 0.987 38 K CA -0.920 55.386 56.287 0.030 0.000 0.857 38 K CB 1.499 33.995 32.500 -0.006 0.000 1.154 38 K HN 0.312 nan 8.250 nan 0.000 0.439 39 S N 0.785 116.510 115.700 0.040 0.000 2.586 39 S HA 0.029 4.499 4.470 0.000 0.000 0.218 39 S C 0.037 174.535 174.600 -0.169 0.000 0.761 39 S CA -0.210 57.977 58.200 -0.022 0.000 0.999 39 S CB -0.522 62.722 63.200 0.074 0.000 1.634 39 S HN 0.999 nan 8.310 nan 0.000 0.482 40 N N 4.046 122.682 118.700 -0.107 0.000 2.217 40 N HA -0.384 4.356 4.740 0.000 0.000 0.149 40 N C 1.251 176.615 175.510 -0.243 0.000 0.269 40 N CA 2.607 55.584 53.050 -0.123 0.000 1.535 40 N CB -0.885 37.543 38.487 -0.098 0.000 1.260 40 N HN 0.320 nan 8.380 nan 0.000 0.415 41 K N 2.067 122.249 120.400 -0.363 0.000 2.629 41 K HA -0.286 4.034 4.320 0.000 0.000 0.195 41 K C -0.137 176.158 176.600 -0.509 0.000 1.013 41 K CA 2.845 58.820 56.287 -0.520 0.000 0.905 41 K CB -1.198 30.827 32.500 -0.791 0.000 0.913 41 K HN 1.038 nan 8.250 nan 0.000 0.532 42 H N -7.033 112.050 119.070 0.021 0.000 2.880 42 H HA 0.400 4.956 4.556 0.000 0.000 0.246 42 H C -1.381 173.955 175.328 0.014 0.000 1.405 42 H CA -0.487 55.577 56.048 0.027 0.000 1.161 42 H CB 0.162 29.947 29.762 0.039 0.000 1.777 42 H HN -0.200 nan 8.280 nan 0.000 0.423 43 V N 0.634 120.679 119.914 0.218 0.000 2.789 43 V HA 0.758 4.878 4.120 0.000 0.000 0.311 43 V C -0.527 175.579 176.094 0.019 0.000 1.073 43 V CA -0.840 61.520 62.300 0.100 0.000 0.921 43 V CB 1.906 33.746 31.823 0.027 0.000 1.009 43 V HN 0.757 nan 8.190 nan 0.000 0.426 44 R N 2.557 123.037 120.500 -0.033 0.000 2.515 44 R HA 0.825 5.165 4.340 0.000 0.000 0.291 44 R C -0.919 175.266 176.300 -0.193 0.000 1.046 44 R CA -0.393 55.600 56.100 -0.178 0.000 0.914 44 R CB 2.266 32.565 30.300 -0.002 0.000 1.191 44 R HN 0.857 nan 8.270 nan 0.000 0.435 45 A N 2.351 124.966 122.820 -0.342 0.000 2.413 45 A HA 0.592 4.912 4.320 0.000 0.000 0.307 45 A C -0.726 176.773 177.584 -0.142 0.000 1.087 45 A CA -0.584 51.348 52.037 -0.175 0.000 0.750 45 A CB 2.012 20.937 19.000 -0.125 0.000 1.296 45 A HN 0.710 nan 8.150 nan 0.000 0.423 46 Q N -0.733 119.049 119.800 -0.031 0.000 3.087 46 Q HA 0.718 5.058 4.340 0.000 0.000 0.202 46 Q C -1.209 174.800 176.000 0.015 0.000 1.163 46 Q CA -0.585 55.233 55.803 0.026 0.000 0.389 46 Q CB 0.905 29.674 28.738 0.051 0.000 5.541 46 Q HN 0.622 nan 8.270 nan 0.000 0.301 47 L N 1.116 122.352 121.223 0.022 0.000 2.318 47 L HA 0.233 4.573 4.340 0.000 0.000 0.263 47 L C -1.151 175.728 176.870 0.015 0.000 1.461 47 L CA -0.424 54.425 54.840 0.015 0.000 0.749 47 L CB 1.255 43.325 42.059 0.018 0.000 0.917 47 L HN 0.178 nan 8.230 nan 0.000 0.531 48 V N 0.767 120.689 119.914 0.014 0.000 2.400 48 V HA 0.168 4.288 4.120 0.000 0.000 0.263 48 V C 0.822 176.921 176.094 0.010 0.000 1.026 48 V CA 0.883 63.191 62.300 0.013 0.000 1.077 48 V CB 0.356 32.187 31.823 0.014 0.000 1.054 48 V HN 0.554 nan 8.190 nan 0.000 0.477 53 N N 1.169 119.871 118.700 0.003 0.000 1.604 53 N HA -0.138 4.602 4.740 0.000 0.000 0.396 53 N C 0.725 176.237 175.510 0.004 0.000 1.139 53 N CA 1.563 54.615 53.050 0.003 0.000 0.747 53 N CB -0.884 37.605 38.487 0.003 0.000 0.960 53 N HN 0.890 nan 8.380 nan 0.000 0.563 54 G N 2.620 111.422 108.800 0.004 0.000 2.029 54 G HA2 -0.256 3.704 3.960 0.000 0.000 0.254 54 G HA3 -0.256 3.704 3.960 0.000 0.000 0.254 54 G C 0.682 175.585 174.900 0.005 0.000 0.705 54 G CA 0.846 45.949 45.100 0.005 0.000 0.866 54 G HN 1.140 nan 8.290 nan 0.000 0.420 55 D N -0.705 119.699 120.400 0.006 0.000 1.984 55 D HA 0.337 4.977 4.640 0.000 0.000 0.251 55 D C 0.783 177.088 176.300 0.009 0.000 1.191 55 D CA 0.683 54.688 54.000 0.007 0.000 0.951 55 D CB 0.494 41.299 40.800 0.008 0.000 1.290 55 D HN 0.210 nan 8.370 nan 0.000 0.517 56 D N -3.430 116.977 120.400 0.011 0.000 4.751 56 D HA 0.308 4.948 4.640 0.000 0.000 0.300 56 D C -1.209 175.102 176.300 0.018 0.000 1.775 56 D CA 0.904 54.912 54.000 0.013 0.000 0.996 56 D CB 0.447 41.253 40.800 0.011 0.000 1.564 56 D HN 0.796 nan 8.370 nan 0.000 0.681 57 T N -1.411 113.156 114.554 0.021 0.000 2.676 57 T HA 0.495 4.845 4.350 0.000 0.000 0.308 57 T C -1.236 173.483 174.700 0.032 0.000 1.740 57 T CA -0.541 61.578 62.100 0.031 0.000 0.982 57 T CB 0.281 69.175 68.868 0.043 0.000 1.724 57 T HN 0.811 nan 8.240 nan 0.000 0.497 58 L N -0.888 120.362 121.223 0.046 0.000 2.472 58 L HA 0.820 5.160 4.340 0.000 0.000 0.256 58 L C 0.549 177.462 176.870 0.073 0.000 1.560 58 L CA -0.710 54.156 54.840 0.044 0.000 0.805 58 L CB 0.317 42.396 42.059 0.033 0.000 1.017 58 L HN 1.350 nan 8.230 nan 0.000 0.519 59 A N 1.101 123.980 122.820 0.099 0.000 1.797 59 A HA -0.205 4.115 4.320 0.000 0.000 0.241 59 A C 1.711 179.420 177.584 0.207 0.000 1.182 59 A CA 1.281 53.433 52.037 0.193 0.000 0.780 59 A CB -0.961 18.017 19.000 -0.037 0.000 1.092 59 A HN 1.069 nan 8.150 nan 0.000 0.323 60 S N -0.667 115.131 115.700 0.163 0.000 2.402 60 S HA 0.334 4.804 4.470 0.000 0.000 0.229 60 S C 0.886 175.546 174.600 0.100 0.000 1.021 60 S CA 0.898 59.155 58.200 0.095 0.000 0.974 60 S CB -0.164 63.065 63.200 0.048 0.000 0.800 60 S HN 2.290 nan 8.310 nan 0.000 0.484 61 A N 0.278 123.158 122.820 0.099 0.000 2.530 61 A HA 0.711 5.031 4.320 0.000 0.000 0.297 61 A C -1.439 176.073 177.584 -0.120 0.000 1.059 61 A CA -0.779 51.292 52.037 0.055 0.000 0.782 61 A CB 0.746 19.742 19.000 -0.007 0.000 1.301 61 A HN 0.419 nan 8.150 nan 0.000 0.394 62 H N 0.275 119.368 119.070 0.039 0.000 3.012 62 H HA 0.542 5.098 4.556 0.000 0.000 0.367 62 H C 0.963 176.327 175.328 0.061 0.000 1.211 62 H CA 0.155 56.218 56.048 0.025 0.000 1.139 62 H CB 2.239 31.996 29.762 -0.008 0.000 1.838 62 H HN 0.586 nan 8.280 nan 0.000 0.550 63 S N 0.555 116.349 115.700 0.157 0.000 2.447 63 S HA -0.128 4.342 4.470 0.000 0.000 0.233 63 S C 1.939 176.621 174.600 0.137 0.000 1.006 63 S CA 1.812 60.116 58.200 0.173 0.000 0.957 63 S CB 0.061 63.361 63.200 0.167 0.000 0.773 63 S HN 0.529 nan 8.310 nan 0.000 0.507 64 S N 0.359 116.101 115.700 0.070 0.000 2.398 64 S HA 0.003 4.473 4.470 0.000 0.000 0.220 64 S C 1.327 175.923 174.600 -0.007 0.000 1.046 64 S CA 0.915 59.115 58.200 -0.001 0.000 0.953 64 S CB -0.734 62.437 63.200 -0.048 0.000 0.856 64 S HN 0.531 nan 8.310 nan 0.000 0.506 65 D N 1.216 121.628 120.400 0.020 0.000 3.000 65 D HA -0.191 4.449 4.640 0.000 0.000 0.196 65 D C 0.292 176.588 176.300 -0.005 0.000 1.110 65 D CA 1.513 55.517 54.000 0.006 0.000 0.873 65 D CB -0.361 40.481 40.800 0.071 0.000 0.948 65 D HN 0.329 nan 8.370 nan 0.000 0.496 66 L N -0.156 121.078 121.223 0.018 0.000 2.843 66 L HA 0.594 4.934 4.340 0.000 0.000 0.234 66 L C 0.414 177.105 176.870 -0.299 0.000 1.264 66 L CA -0.364 54.430 54.840 -0.076 0.000 1.052 66 L CB 0.130 42.218 42.059 0.049 0.000 1.372 66 L HN 0.177 nan 8.230 nan 0.000 0.466 67 A N 0.688 123.372 122.820 -0.227 0.000 6.596 67 A HA -0.236 4.084 4.320 0.000 0.000 0.279 67 A C 0.928 178.370 177.584 -0.236 0.000 2.046 67 A CA 1.183 53.058 52.037 -0.269 0.000 0.800 67 A CB -0.464 18.306 19.000 -0.383 0.000 1.077 67 A HN 0.653 nan 8.150 nan 0.000 0.403 68 E N -0.733 119.378 120.200 -0.148 0.000 2.501 68 E HA 0.414 4.764 4.350 0.000 0.000 0.200 68 E C -0.167 176.495 176.600 0.104 0.000 1.016 68 E CA 0.229 56.664 56.400 0.059 0.000 0.921 68 E CB 0.007 29.745 29.700 0.064 0.000 1.034 68 E HN 0.575 nan 8.360 nan 0.000 0.468 69 Y N 0.292 120.455 120.300 -0.228 0.000 2.896 69 Y HA -0.352 4.198 4.550 0.000 0.000 0.464 69 Y C 1.362 176.944 175.900 -0.531 0.000 1.198 69 Y CA 1.348 59.160 58.100 -0.479 0.000 2.486 69 Y CB -1.321 36.761 38.460 -0.630 0.000 1.234 69 Y HN 0.168 nan 8.280 nan 0.000 0.634 70 G N -2.365 106.029 108.800 -0.676 0.000 5.602 70 G HA2 0.294 4.254 3.960 0.000 0.000 0.197 70 G HA3 0.294 4.254 3.960 0.000 0.000 0.197 70 G C -0.474 174.424 174.900 -0.003 0.000 0.705 70 G CA -0.098 44.763 45.100 -0.398 0.000 0.662 70 G HN 0.616 nan 8.290 nan 0.000 0.365 71 W N 0.606 121.967 121.300 0.102 0.000 3.127 71 W HA 0.492 5.152 4.660 0.000 0.000 0.344 71 W C 0.804 177.352 176.519 0.048 0.000 1.151 71 W CA -0.826 56.551 57.345 0.054 0.000 1.765 71 W CB 0.715 30.184 29.460 0.015 0.000 1.085 71 W HN 0.183 nan 8.180 nan 0.000 0.596 75 T N -0.161 114.470 114.554 0.128 0.000 5.402 75 T HA -0.035 4.315 4.350 0.000 0.000 0.453 75 T C 1.185 176.091 174.700 0.344 0.000 0.896 75 T CA 1.585 63.822 62.100 0.228 0.000 0.980 75 T CB -1.681 67.329 68.868 0.237 0.000 0.949 75 T HN 1.143 nan 8.240 nan 0.000 0.344 81 A N 1.703 124.539 122.820 0.027 0.000 2.459 81 A HA -0.234 4.086 4.320 0.000 0.000 0.242 81 A C 1.560 179.169 177.584 0.041 0.000 1.846 81 A CA 2.874 54.905 52.037 -0.009 0.000 1.011 81 A CB -2.274 16.678 19.000 -0.078 0.000 0.686 81 A HN 1.234 nan 8.150 nan 0.000 0.510 82 Y N -1.762 118.541 120.300 0.004 0.000 2.692 82 Y HA -0.404 4.146 4.550 0.000 0.000 0.254 82 Y C 1.971 177.865 175.900 -0.010 0.000 1.417 82 Y CA 1.897 59.997 58.100 0.000 0.000 0.987 82 Y CB -0.660 37.798 38.460 -0.003 0.000 0.777 82 Y HN 0.400 nan 8.280 nan 0.000 0.557 83 L N -1.902 119.401 121.223 0.133 0.000 2.370 83 L HA -0.016 4.324 4.340 0.000 0.000 0.191 83 L C 2.202 179.091 176.870 0.032 0.000 1.203 83 L CA 1.724 56.596 54.840 0.054 0.000 0.825 83 L CB -1.572 40.471 42.059 -0.027 0.000 1.048 83 L HN -0.054 nan 8.230 nan 0.000 0.487 84 T N 0.588 115.142 114.554 0.001 0.000 2.780 84 T HA -0.330 4.020 4.350 0.000 0.000 0.255 84 T C 1.638 176.350 174.700 0.019 0.000 1.065 84 T CA 2.063 64.177 62.100 0.022 0.000 1.155 84 T CB -1.143 67.730 68.868 0.009 0.000 0.837 84 T HN 0.573 nan 8.240 nan 0.000 0.479 85 G N 1.073 109.880 108.800 0.011 0.000 2.770 85 G HA2 -0.013 3.947 3.960 0.000 0.000 0.212 85 G HA3 -0.013 3.947 3.960 0.000 0.000 0.212 85 G C 1.243 176.160 174.900 0.028 0.000 1.357 85 G CA 0.831 45.937 45.100 0.009 0.000 0.837 85 G HN 0.498 nan 8.290 nan 0.000 0.610 86 L N -0.008 121.240 121.223 0.042 0.000 2.306 86 L HA -0.318 4.022 4.340 0.000 0.000 0.249 86 L C 2.818 179.715 176.870 0.044 0.000 1.112 86 L CA 1.652 56.521 54.840 0.049 0.000 0.829 86 L CB -1.237 40.860 42.059 0.063 0.000 0.975 86 L HN 0.178 nan 8.230 nan 0.000 0.429 87 L N -0.940 120.313 121.223 0.052 0.000 2.059 87 L HA -0.403 3.937 4.340 0.000 0.000 0.242 87 L C 2.797 179.696 176.870 0.049 0.000 1.107 87 L CA 2.515 57.388 54.840 0.056 0.000 0.836 87 L CB -2.185 39.918 42.059 0.074 0.000 0.933 87 L HN 0.667 nan 8.230 nan 0.000 0.446 88 A N 0.180 123.029 122.820 0.048 0.000 1.906 88 A HA -0.363 3.957 4.320 0.000 0.000 0.236 88 A C 2.400 180.004 177.584 0.033 0.000 1.793 88 A CA 3.463 55.524 52.037 0.039 0.000 0.813 88 A CB -1.744 17.266 19.000 0.017 0.000 0.841 88 A HN 0.610 nan 8.150 nan 0.000 0.491 89 G N -1.072 107.744 108.800 0.027 0.000 2.596 89 G HA2 -0.285 3.675 3.960 0.000 0.000 0.223 89 G HA3 -0.285 3.675 3.960 0.000 0.000 0.223 89 G C 1.552 176.469 174.900 0.028 0.000 1.120 89 G CA 1.422 46.537 45.100 0.025 0.000 0.752 89 G HN 0.521 nan 8.290 nan 0.000 0.596 90 L N -0.427 120.816 121.223 0.033 0.000 1.976 90 L HA -0.056 4.284 4.340 0.000 0.000 0.209 90 L C 2.953 179.843 176.870 0.032 0.000 1.071 90 L CA 1.640 56.500 54.840 0.033 0.000 0.746 90 L CB -0.465 41.618 42.059 0.039 0.000 0.890 90 L HN 0.255 nan 8.230 nan 0.000 0.432 91 R N 0.205 120.728 120.500 0.038 0.000 2.112 91 R HA -0.253 4.087 4.340 0.000 0.000 0.242 91 R C 2.203 178.522 176.300 0.031 0.000 1.137 91 R CA 1.902 58.024 56.100 0.037 0.000 0.944 91 R CB -0.353 29.975 30.300 0.047 0.000 0.857 91 R HN 0.374 nan 8.270 nan 0.000 0.435 92 A N 1.219 124.057 122.820 0.029 0.000 1.835 92 A HA -0.237 4.083 4.320 0.000 0.000 0.215 92 A C 2.001 179.597 177.584 0.020 0.000 1.199 92 A CA 1.653 53.705 52.037 0.024 0.000 0.615 92 A CB -0.844 18.170 19.000 0.023 0.000 0.838 92 A HN 0.642 nan 8.150 nan 0.000 0.444 93 Q N 0.803 120.615 119.800 0.020 0.000 2.592 93 Q HA -0.175 4.165 4.340 0.000 0.000 0.219 93 Q C 1.106 177.115 176.000 0.016 0.000 0.984 93 Q CA 1.890 57.703 55.803 0.017 0.000 0.911 93 Q CB -0.676 28.073 28.738 0.017 0.000 0.962 93 Q HN 0.845 nan 8.270 nan 0.000 0.532 94 E N 0.495 120.706 120.200 0.018 0.000 2.140 94 E HA 0.084 4.434 4.350 0.000 0.000 0.191 94 E C 1.794 178.403 176.600 0.015 0.000 0.973 94 E CA 1.150 57.560 56.400 0.017 0.000 0.829 94 E CB -0.898 28.814 29.700 0.019 0.000 0.781 94 E HN 0.219 nan 8.360 nan 0.000 0.466 95 A N 0.792 123.621 122.820 0.016 0.000 1.842 95 A HA 0.218 4.538 4.320 0.000 0.000 0.217 95 A C 2.004 179.595 177.584 0.012 0.000 1.206 95 A CA 2.326 54.371 52.037 0.014 0.000 0.630 95 A CB -1.097 17.912 19.000 0.015 0.000 0.839 95 A HN 0.908 nan 8.150 nan 0.000 0.447 96 G N -3.179 105.628 108.800 0.012 0.000 3.584 96 G HA2 0.218 4.178 3.960 0.000 0.000 0.223 96 G HA3 0.218 4.178 3.960 0.000 0.000 0.223 96 G C 0.326 175.232 174.900 0.010 0.000 0.932 96 G CA 0.283 45.389 45.100 0.010 0.000 1.111 96 G HN 0.477 nan 8.290 nan 0.000 0.689 97 V N 0.673 120.594 119.914 0.011 0.000 2.252 97 V HA 0.454 4.574 4.120 0.000 0.000 0.167 97 V C 1.589 177.689 176.094 0.009 0.000 0.936 97 V CA 2.414 64.720 62.300 0.010 0.000 1.256 97 V CB -0.023 31.806 31.823 0.011 0.000 0.759 97 V HN 0.943 nan 8.190 nan 0.000 0.449 98 E N -1.104 119.102 120.200 0.010 0.000 2.496 98 E HA -0.100 4.250 4.350 0.000 0.000 0.243 98 E C -0.705 175.901 176.600 0.009 0.000 1.149 98 E CA -0.216 56.190 56.400 0.009 0.000 2.400 98 E CB -0.714 28.991 29.700 0.008 0.000 2.147 98 E HN 0.395 nan 8.360 nan 0.000 1.034 99 E N 1.835 122.040 120.200 0.007 0.000 2.046 99 E HA 0.693 5.043 4.350 0.000 0.000 0.279 99 E C -0.736 175.867 176.600 0.006 0.000 0.989 99 E CA 0.212 56.616 56.400 0.007 0.000 0.798 99 E CB 1.475 31.179 29.700 0.006 0.000 1.086 99 E HN 0.484 nan 8.360 nan 0.000 0.399 100 A N 2.720 125.543 122.820 0.006 0.000 2.324 100 A HA 0.477 4.797 4.320 0.000 0.000 0.330 100 A C -0.207 177.379 177.584 0.003 0.000 1.165 100 A CA -0.768 51.272 52.037 0.005 0.000 0.813 100 A CB 1.479 20.482 19.000 0.005 0.000 1.197 100 A HN 0.412 nan 8.150 nan 0.000 0.484 101 V N 3.449 123.363 119.914 0.001 0.000 2.649 101 V HA 0.389 4.509 4.120 0.000 0.000 0.292 101 V C -0.147 175.945 176.094 -0.003 0.000 1.055 101 V CA -0.409 61.890 62.300 -0.001 0.000 1.023 101 V CB 0.560 32.382 31.823 -0.002 0.000 0.992 101 V HN 0.733 nan 8.190 nan 0.000 0.480 102 L N 5.116 126.336 121.223 -0.005 0.000 2.472 102 L HA 0.419 4.759 4.340 0.000 0.000 0.260 102 L C 0.302 177.162 176.870 -0.016 0.000 1.209 102 L CA 0.528 55.361 54.840 -0.011 0.000 0.817 102 L CB 0.164 42.217 42.059 -0.010 0.000 1.106 102 L HN 0.729 nan 8.230 nan 0.000 0.479 103 D N 0.692 121.078 120.400 -0.024 0.000 2.346 103 D HA 0.215 4.855 4.640 0.000 0.000 0.255 103 D C 0.547 176.823 176.300 -0.040 0.000 1.276 103 D CA -0.282 53.703 54.000 -0.025 0.000 0.941 103 D CB 0.473 41.262 40.800 -0.017 0.000 1.199 103 D HN 0.436 nan 8.370 nan 0.000 0.537 104 I N 2.255 122.795 120.570 -0.049 0.000 3.387 104 I HA -0.064 4.106 4.170 0.000 0.000 0.298 104 I C 2.249 178.332 176.117 -0.056 0.000 1.311 104 I CA 0.674 61.929 61.300 -0.073 0.000 1.318 104 I CB -0.478 37.473 38.000 -0.082 0.000 1.023 104 I HN 0.583 nan 8.210 nan 0.000 0.540 105 G N 1.866 110.646 108.800 -0.033 0.000 3.389 105 G HA2 -0.353 3.607 3.960 0.000 0.000 0.346 105 G HA3 -0.353 3.607 3.960 0.000 0.000 0.346 105 G C 0.722 175.616 174.900 -0.010 0.000 2.081 105 G CA 1.981 47.072 45.100 -0.015 0.000 2.341 105 G HN 0.482 nan 8.290 nan 0.000 0.897 106 L N -3.347 117.858 121.223 -0.030 0.000 3.029 106 L HA 0.407 4.747 4.340 0.000 0.000 0.229 106 L C 0.729 177.570 176.870 -0.048 0.000 1.325 106 L CA -0.862 53.963 54.840 -0.025 0.000 1.464 106 L CB -0.615 41.434 42.059 -0.016 0.000 1.664 106 L HN 0.097 nan 8.230 nan 0.000 0.483 107 N N 1.387 120.060 118.700 -0.045 0.000 1.994 107 N HA -0.167 4.573 4.740 0.000 0.000 0.257 107 N C -0.279 175.175 175.510 -0.092 0.000 1.259 107 N CA 0.935 53.950 53.050 -0.058 0.000 0.860 107 N CB 0.100 38.551 38.487 -0.059 0.000 1.021 107 N HN 0.655 nan 8.380 nan 0.000 0.492 108 S N 0.468 116.111 115.700 -0.095 0.000 2.528 108 S HA 0.310 4.780 4.470 0.000 0.000 0.277 108 S C -2.254 172.177 174.600 -0.282 0.000 1.297 108 S CA -1.160 56.962 58.200 -0.130 0.000 1.052 108 S CB 1.277 64.440 63.200 -0.062 0.000 0.917 108 S HN 0.373 nan 8.310 nan 0.000 0.492 109 P HA -0.099 nan 4.420 nan 0.000 0.099 109 P C 0.650 176.981 177.300 -1.615 0.000 0.905 109 P CA 0.762 63.242 63.100 -1.034 0.000 0.926 109 P CB -1.290 29.755 31.700 -1.092 0.000 1.620 110 T N 0.842 115.033 114.554 -0.604 0.000 2.701 110 T HA -0.017 4.333 4.350 0.000 0.000 0.354 110 T C -1.887 172.807 174.700 -0.010 0.000 1.085 110 T CA -0.855 61.122 62.100 -0.204 0.000 1.094 110 T CB -0.177 68.637 68.868 -0.091 0.000 1.010 110 T HN 0.008 nan 8.240 nan 0.000 0.548 115 V N 2.303 122.147 119.914 -0.117 0.000 2.372 115 V HA -0.444 3.676 4.120 0.000 0.000 0.230 115 V C 1.903 177.917 176.094 -0.134 0.000 0.964 115 V CA 2.876 65.060 62.300 -0.193 0.000 1.096 115 V CB -1.112 30.483 31.823 -0.380 0.000 0.805 115 V HN 0.567 nan 8.190 nan 0.000 0.522 116 F N 0.481 120.389 119.950 -0.071 0.000 2.065 116 F HA -0.395 4.132 4.527 0.000 0.000 0.286 116 F C 2.316 178.028 175.800 -0.147 0.000 1.072 116 F CA 2.094 60.041 58.000 -0.090 0.000 1.288 116 F CB -1.124 37.828 39.000 -0.080 0.000 0.963 116 F HN 0.427 nan 8.300 nan 0.000 0.496 117 A N 0.754 123.573 122.820 -0.001 0.000 2.240 117 A HA -0.279 4.041 4.320 0.000 0.000 0.199 117 A C 2.040 179.529 177.584 -0.159 0.000 1.172 117 A CA 1.797 53.711 52.037 -0.204 0.000 0.807 117 A CB -1.388 17.506 19.000 -0.175 0.000 0.830 117 A HN 0.515 nan 8.150 nan 0.000 0.527 118 I N -0.792 119.715 120.570 -0.105 0.000 2.504 118 I HA -0.533 3.637 4.170 0.000 0.000 0.230 118 I C 2.484 178.569 176.117 -0.053 0.000 0.933 118 I CA 2.918 64.177 61.300 -0.068 0.000 1.236 118 I CB -0.700 37.264 38.000 -0.061 0.000 0.947 118 I HN 0.684 nan 8.210 nan 0.000 0.390 119 Q N 0.002 119.777 119.800 -0.041 0.000 1.992 119 Q HA -0.390 3.950 4.340 0.000 0.000 0.216 119 Q C 1.843 177.839 176.000 -0.007 0.000 1.047 119 Q CA 2.967 58.765 55.803 -0.009 0.000 0.899 119 Q CB -0.449 28.314 28.738 0.042 0.000 1.021 119 Q HN 0.655 nan 8.270 nan 0.000 0.421 120 E N -0.172 120.013 120.200 -0.025 0.000 2.170 120 E HA -0.309 4.041 4.350 0.000 0.000 0.229 120 E C 1.696 178.303 176.600 0.012 0.000 1.074 120 E CA 1.620 58.008 56.400 -0.020 0.000 0.930 120 E CB -1.183 28.451 29.700 -0.110 0.000 0.806 120 E HN 0.574 nan 8.360 nan 0.000 0.478 121 G N 0.852 109.652 108.800 0.000 0.000 2.875 121 G HA2 -0.374 3.586 3.960 0.000 0.000 0.227 121 G HA3 -0.374 3.586 3.960 0.000 0.000 0.227 121 G C 1.537 176.452 174.900 0.025 0.000 1.259 121 G CA 2.666 47.782 45.100 0.025 0.000 0.780 121 G HN 0.558 nan 8.290 nan 0.000 0.685 122 A N 0.723 123.550 122.820 0.012 0.000 1.941 122 A HA -0.259 4.061 4.320 0.000 0.000 0.220 122 A C 2.352 179.949 177.584 0.020 0.000 1.407 122 A CA 2.583 54.628 52.037 0.013 0.000 0.766 122 A CB -1.007 17.997 19.000 0.006 0.000 0.838 122 A HN 0.647 nan 8.150 nan 0.000 0.482 123 I N -0.376 120.207 120.570 0.021 0.000 2.720 123 I HA -0.443 3.727 4.170 0.000 0.000 0.208 123 I C 2.169 178.303 176.117 0.030 0.000 0.908 123 I CA 2.280 63.595 61.300 0.024 0.000 1.222 123 I CB -1.134 36.882 38.000 0.027 0.000 0.933 123 I HN 0.460 nan 8.210 nan 0.000 0.360 124 D N 1.060 121.484 120.400 0.040 0.000 2.218 124 D HA -0.237 4.403 4.640 0.000 0.000 0.194 124 D C 1.975 178.298 176.300 0.038 0.000 1.007 124 D CA 1.733 55.761 54.000 0.046 0.000 0.879 124 D CB -0.462 40.381 40.800 0.072 0.000 0.918 124 D HN 0.540 nan 8.370 nan 0.000 0.449 125 A N -0.308 122.534 122.820 0.036 0.000 2.234 125 A HA 0.152 4.472 4.320 0.000 0.000 0.216 125 A C 2.117 179.717 177.584 0.026 0.000 1.167 125 A CA 1.822 53.878 52.037 0.032 0.000 0.698 125 A CB -0.787 18.229 19.000 0.027 0.000 0.779 125 A HN 0.391 nan 8.150 nan 0.000 0.475 126 G N -1.522 107.292 108.800 0.024 0.000 2.220 126 G HA2 -0.289 3.671 3.960 0.000 0.000 0.269 126 G HA3 -0.289 3.671 3.960 0.000 0.000 0.269 126 G C 0.427 175.338 174.900 0.017 0.000 0.977 126 G CA 0.409 45.521 45.100 0.020 0.000 0.634 126 G HN 1.035 nan 8.290 nan 0.000 0.539 127 L N 2.218 123.451 121.223 0.017 0.000 2.384 127 L HA 0.282 4.622 4.340 0.000 0.000 0.258 127 L C -0.004 176.874 176.870 0.013 0.000 1.266 127 L CA -0.742 54.107 54.840 0.014 0.000 1.162 127 L CB -0.467 41.601 42.059 0.014 0.000 1.375 127 L HN 0.089 nan 8.230 nan 0.000 0.420 128 D N 2.988 123.395 120.400 0.012 0.000 3.184 128 D HA -0.123 4.517 4.640 0.000 0.000 0.193 128 D C 0.094 176.401 176.300 0.011 0.000 1.050 128 D CA 1.139 55.145 54.000 0.011 0.000 0.735 128 D CB 0.631 41.437 40.800 0.010 0.000 1.142 128 D HN 0.290 nan 8.370 nan 0.000 0.515 129 I N 0.000 120.577 120.570 0.012 0.000 2.984 129 I HA 0.000 4.170 4.170 0.000 0.000 0.288 129 I CA 0.000 61.307 61.300 0.012 0.000 1.566 129 I CB 0.000 38.007 38.000 0.012 0.000 1.214 129 I HN 0.000 nan 8.210 nan 0.000 0.494