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 2b66_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 1.950 121.547 119.600 -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 1.026 33.624 32.600 -0.003 0.000 1.594 10 M HN 0.475 nan 8.290 nan 0.000 0.467 11 R N 3.209 123.692 120.500 -0.028 0.000 2.489 11 R HA -0.310 4.030 4.340 0.000 0.000 0.239 11 R C 0.227 176.500 176.300 -0.044 0.000 0.966 11 R CA 2.552 58.626 56.100 -0.042 0.000 0.898 11 R CB -1.231 29.031 30.300 -0.063 0.000 0.879 11 R HN 0.736 nan 8.270 nan 0.000 0.461 12 R N 0.870 121.342 120.500 -0.046 0.000 2.568 12 R HA 0.215 4.555 4.340 0.000 0.000 0.288 12 R C 1.148 177.488 176.300 0.067 0.000 1.077 12 R CA 0.220 56.324 56.100 0.005 0.000 1.102 12 R CB 0.285 30.568 30.300 -0.029 0.000 1.278 12 R HN 0.336 nan 8.270 nan 0.000 0.560 13 R N 1.223 121.736 120.500 0.022 0.000 2.544 13 R HA 0.117 4.457 4.340 0.000 0.000 0.426 13 R C 0.953 177.257 176.300 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 0.595 176.897 176.300 0.004 0.000 0.941 14 R CA 0.194 56.296 56.100 0.002 0.000 1.014 14 R CB 0.026 30.325 30.300 -0.002 0.000 1.517 14 R HN 0.228 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 0.361 4.711 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 0.983 57.387 56.400 0.008 0.000 1.245 15 E CB 0.219 29.923 29.700 0.007 0.000 1.113 15 E HN 0.373 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 0.302 4.622 4.320 0.000 0.000 0.445 16 A C 0.171 177.771 177.584 0.026 0.000 0.678 16 A CA 0.311 52.361 52.037 0.022 0.000 0.490 16 A CB -0.031 18.975 19.000 0.011 0.000 2.267 16 A HN 0.520 nan 8.150 nan 0.000 0.428 17 R N -0.948 119.565 120.500 0.022 0.000 1.547 17 R HA -0.139 4.201 4.340 0.000 0.000 0.110 17 R C 0.915 177.232 176.300 0.028 0.000 0.906 17 R CA 3.561 59.673 56.100 0.019 0.000 1.919 17 R CB -2.427 27.883 30.300 0.018 0.000 0.568 17 R HN 2.588 nan 8.270 nan 0.000 0.690 18 T N -0.164 114.425 114.554 0.058 0.000 2.732 18 T HA 0.261 4.611 4.350 0.000 0.000 0.365 18 T C 0.250 174.982 174.700 0.054 0.000 1.077 18 T CA 1.677 63.830 62.100 0.090 0.000 1.044 18 T CB 0.058 69.035 68.868 0.182 0.000 1.220 18 T HN 0.492 nan 8.240 nan 0.000 0.517 19 D N -2.196 118.235 120.400 0.051 0.000 2.520 19 D HA 0.085 4.725 4.640 0.000 0.000 0.386 19 D C 0.933 177.111 176.300 -0.203 0.000 1.267 19 D CA 0.341 54.276 54.000 -0.107 0.000 0.958 19 D CB -0.649 40.113 40.800 -0.064 0.000 1.462 19 D HN 0.654 nan 8.370 nan 0.000 0.438 20 Y N 0.696 121.027 120.300 0.051 0.000 2.666 20 Y HA -0.453 4.097 4.550 0.000 0.000 0.248 20 Y C 1.725 177.705 175.900 0.134 0.000 1.420 20 Y CA 2.334 60.480 58.100 0.077 0.000 0.968 20 Y CB -1.415 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 0.760 119.350 119.070 -0.800 0.000 2.421 21 H HA -0.135 4.421 4.556 0.000 0.000 0.298 21 H C 1.708 176.912 175.328 -0.206 0.000 1.087 21 H CA 1.158 56.935 56.048 -0.452 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 0.678 120.423 119.800 -0.090 0.000 2.515 22 Q HA -0.054 4.286 4.340 0.000 0.000 0.212 22 Q C 1.794 177.773 176.000 -0.034 0.000 0.970 22 Q CA 0.576 56.344 55.803 -0.057 0.000 0.941 22 Q CB -0.278 28.428 28.738 -0.054 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 -0.013 0.000 2.074 23 R HA 0.182 4.522 4.340 0.000 0.000 0.218 23 R C 1.777 178.072 176.300 -0.009 0.000 1.137 23 R CA 0.350 56.456 56.100 0.010 0.000 0.998 23 R CB -0.048 30.289 30.300 0.061 0.000 0.895 23 R HN 0.321 nan 8.270 nan 0.000 0.442 24 L N 1.260 122.469 121.223 -0.023 0.000 2.263 24 L HA -0.183 4.157 4.340 0.000 0.000 0.216 24 L C 2.705 179.520 176.870 -0.091 0.000 1.111 24 L CA 1.341 56.136 54.840 -0.076 0.000 0.773 24 L CB -0.723 41.221 42.059 -0.191 0.000 0.906 24 L HN 0.310 nan 8.230 nan 0.000 0.439 25 R N 1.452 121.902 120.500 -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 1.899 57.961 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 1.291 122.496 121.223 -0.031 0.000 2.313 26 L HA -0.094 4.246 4.340 0.000 0.000 0.214 26 L C 2.489 179.347 176.870 -0.020 0.000 1.119 26 L CA 0.034 54.862 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 0.915 122.124 121.223 -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 -0.020 0.000 1.081 27 L CA 2.167 56.995 54.840 -0.020 0.000 0.784 27 L CB -0.951 41.091 42.059 -0.028 0.000 0.896 27 L HN 0.359 nan 8.230 nan 0.000 0.438 28 K N -0.662 119.720 120.400 -0.029 0.000 2.067 28 K HA -0.251 4.069 4.320 0.000 0.000 0.226 28 K C 1.023 177.614 176.600 -0.015 0.000 1.046 28 K CA 2.281 58.554 56.287 -0.024 0.000 0.967 28 K CB -0.138 32.347 32.500 -0.026 0.000 0.749 28 K HN 0.593 nan 8.250 nan 0.000 0.456 29 S N -5.326 110.366 115.700 -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 0.376 58.572 58.200 -0.008 0.000 0.918 29 S CB 0.945 64.141 63.200 -0.007 0.000 1.217 29 S HN 0.651 nan 8.310 nan 0.000 0.492 30 G N 0.479 109.276 108.800 -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 0.116 175.016 174.900 -0.001 0.000 1.012 30 G CA 0.731 45.830 45.100 -0.002 0.000 0.651 30 G HN 0.961 nan 8.290 nan 0.000 0.494 31 K N -0.999 119.401 120.400 -0.001 0.000 6.212 31 K HA 0.170 4.490 4.320 0.000 0.000 0.823 31 K C -2.945 173.656 176.600 0.002 0.000 0.885 31 K CA -0.417 55.871 56.287 0.001 0.000 1.088 31 K CB -0.240 32.262 32.500 0.003 0.000 2.102 31 K HN 0.141 nan 8.250 nan 0.000 1.064 32 P HA -0.021 nan 4.420 nan 0.000 0.265 32 P C -0.619 176.683 177.300 0.002 0.000 1.187 32 P CA 0.338 63.440 63.100 0.004 0.000 0.766 32 P CB 0.342 32.045 31.700 0.006 0.000 0.820 33 R N 2.939 123.441 120.500 0.004 0.000 4.739 33 R HA 0.006 4.346 4.340 0.000 0.000 0.203 33 R C 0.754 177.053 176.300 -0.001 0.000 2.125 33 R CA -0.347 55.755 56.100 0.003 0.000 1.743 33 R CB -1.469 28.835 30.300 0.008 0.000 1.271 33 R HN 0.466 nan 8.270 nan 0.000 0.746 34 L N -1.076 120.145 121.223 -0.003 0.000 7.936 34 L HA -0.119 4.221 4.340 0.000 0.000 0.278 34 L C -0.137 176.723 176.870 -0.017 0.000 1.767 34 L CA 0.258 55.092 54.840 -0.009 0.000 0.466 34 L CB -1.614 40.440 42.059 -0.009 0.000 1.389 34 L HN -0.171 nan 8.230 nan 0.000 0.215 35 V N 0.637 120.544 119.914 -0.011 0.000 2.557 35 V HA 0.331 4.451 4.120 0.000 0.000 0.301 35 V C 1.279 177.357 176.094 -0.028 0.000 1.026 35 V CA 0.317 62.609 62.300 -0.013 0.000 1.137 35 V CB -0.274 31.550 31.823 0.001 0.000 0.917 35 V HN 0.756 nan 8.190 nan 0.000 0.484 36 A N 6.902 129.701 122.820 -0.036 0.000 2.394 36 A HA 0.583 4.903 4.320 0.000 0.000 0.333 36 A C 0.191 177.753 177.584 -0.036 0.000 1.397 36 A CA -0.822 51.185 52.037 -0.050 0.000 0.884 36 A CB 0.138 19.102 19.000 -0.060 0.000 1.147 36 A HN 0.697 nan 8.150 nan 0.000 0.505 37 R N 2.201 122.685 120.500 -0.027 0.000 2.347 37 R HA 0.268 4.608 4.340 0.000 0.000 0.304 37 R C 0.061 176.369 176.300 0.013 0.000 1.072 37 R CA 0.063 56.163 56.100 -0.000 0.000 0.980 37 R CB 0.580 30.890 30.300 0.017 0.000 0.986 37 R HN 0.859 nan 8.270 nan 0.000 0.448 38 K N -0.162 120.249 120.400 0.018 0.000 2.238 38 K HA 0.595 4.915 4.320 0.000 0.000 0.239 38 K C -0.418 176.210 176.600 0.048 0.000 0.987 38 K CA -0.919 55.386 56.287 0.031 0.000 0.857 38 K CB 1.501 33.998 32.500 -0.005 0.000 1.154 38 K HN 0.312 nan 8.250 nan 0.000 0.439 39 S N 0.790 116.515 115.700 0.041 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 -0.211 57.976 58.200 -0.022 0.000 0.999 39 S CB -0.521 62.723 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 1.252 176.616 175.510 -0.243 0.000 0.269 40 N CA 2.607 55.584 53.050 -0.123 0.000 1.535 40 N CB -0.883 37.545 38.487 -0.098 0.000 1.260 40 N HN 0.320 nan 8.380 nan 0.000 0.415 41 K N 2.064 122.246 120.400 -0.363 0.000 2.606 41 K HA -0.286 4.034 4.320 0.000 0.000 0.197 41 K C -0.136 176.158 176.600 -0.509 0.000 1.006 41 K CA 2.847 58.822 56.287 -0.520 0.000 0.901 41 K CB -1.199 30.827 32.500 -0.790 0.000 0.950 41 K HN 1.039 nan 8.250 nan 0.000 0.526 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 0.161 29.947 29.762 0.039 0.000 1.777 42 H HN -0.199 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 0.020 0.000 1.073 43 V CA -0.840 61.520 62.300 0.100 0.000 0.921 43 V CB 1.907 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 2.555 123.036 120.500 -0.032 0.000 2.515 44 R HA 0.824 5.164 4.340 0.000 0.000 0.291 44 R C -0.919 175.266 176.300 -0.192 0.000 1.046 44 R CA -0.393 55.600 56.100 -0.178 0.000 0.914 44 R CB 2.265 32.564 30.300 -0.001 0.000 1.191 44 R HN 0.857 nan 8.270 nan 0.000 0.435 45 A N 2.353 124.968 122.820 -0.341 0.000 2.413 45 A HA 0.592 4.912 4.320 0.000 0.000 0.307 45 A C -0.725 176.774 177.584 -0.141 0.000 1.087 45 A CA -0.584 51.348 52.037 -0.174 0.000 0.750 45 A CB 2.011 20.936 19.000 -0.124 0.000 1.296 45 A HN 0.710 nan 8.150 nan 0.000 0.423 46 Q N -0.728 119.053 119.800 -0.030 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 55.234 55.803 0.026 0.000 0.389 46 Q CB 0.903 29.672 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 -1.152 175.728 176.870 0.016 0.000 1.461 47 L CA -0.424 54.425 54.840 0.016 0.000 0.749 47 L CB 1.255 43.325 42.059 0.019 0.000 0.917 47 L HN 0.177 nan 8.230 nan 0.000 0.531 48 V N 0.767 120.690 119.914 0.015 0.000 2.400 48 V HA 0.169 4.289 4.120 0.000 0.000 0.263 48 V C 0.821 176.921 176.094 0.010 0.000 1.026 48 V CA 0.881 63.190 62.300 0.014 0.000 1.077 48 V CB 0.356 32.189 31.823 0.016 0.000 1.054 48 V HN 0.555 nan 8.190 nan 0.000 0.477 53 N N 1.169 119.870 118.700 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 -0.883 37.606 38.487 0.003 0.000 0.960 53 N HN 0.890 nan 8.380 nan 0.000 0.563 54 G N 2.619 111.422 108.800 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 -0.707 119.697 120.400 0.006 0.000 1.984 55 D HA 0.338 4.978 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 0.681 54.686 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 -3.429 116.978 120.400 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 41.254 40.800 0.011 0.000 1.564 56 D HN 0.796 nan 8.370 nan 0.000 0.681 57 T N -1.410 113.156 114.554 0.021 0.000 2.676 57 T HA 0.495 4.845 4.350 0.000 0.000 0.308 57 T C -1.237 173.483 174.700 0.032 0.000 1.740 57 T CA -0.541 61.577 62.100 0.031 0.000 0.982 57 T CB 0.282 69.176 68.868 0.043 0.000 1.724 57 T HN 0.810 nan 8.240 nan 0.000 0.497 58 L N -0.888 120.363 121.223 0.046 0.000 2.472 58 L HA 0.820 5.160 4.340 0.000 0.000 0.256 58 L C 0.548 177.462 176.870 0.073 0.000 1.560 58 L CA -0.712 54.155 54.840 0.044 0.000 0.805 58 L CB 0.318 42.397 42.059 0.033 0.000 1.017 58 L HN 1.349 nan 8.230 nan 0.000 0.519 59 A N 1.102 123.982 122.820 0.099 0.000 1.797 59 A HA -0.204 4.116 4.320 0.000 0.000 0.241 59 A C 1.712 179.420 177.584 0.207 0.000 1.182 59 A CA 1.280 53.433 52.037 0.193 0.000 0.780 59 A CB -0.959 18.020 19.000 -0.036 0.000 1.092 59 A HN 1.069 nan 8.150 nan 0.000 0.323 60 S N -0.661 115.137 115.700 0.163 0.000 2.402 60 S HA 0.333 4.803 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 0.899 59.156 58.200 0.096 0.000 0.974 60 S CB -0.165 63.064 63.200 0.049 0.000 0.800 60 S HN 2.290 nan 8.310 nan 0.000 0.484 61 A N 0.276 123.156 122.820 0.100 0.000 2.530 61 A HA 0.711 5.031 4.320 0.000 0.000 0.297 61 A C -1.439 176.074 177.584 -0.118 0.000 1.059 61 A CA -0.779 51.292 52.037 0.056 0.000 0.782 61 A CB 0.747 19.743 19.000 -0.006 0.000 1.301 61 A HN 0.419 nan 8.150 nan 0.000 0.394 62 H N 0.273 119.367 119.070 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 0.551 116.345 115.700 0.158 0.000 2.447 63 S HA -0.127 4.343 4.470 0.000 0.000 0.233 63 S C 1.938 176.620 174.600 0.137 0.000 1.006 63 S CA 1.810 60.114 58.200 0.173 0.000 0.957 63 S CB 0.061 63.361 63.200 0.168 0.000 0.773 63 S HN 0.529 nan 8.310 nan 0.000 0.507 64 S N 0.360 116.102 115.700 0.070 0.000 2.398 64 S HA 0.004 4.474 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 59.114 58.200 -0.001 0.000 0.953 64 S CB -0.734 62.438 63.200 -0.048 0.000 0.856 64 S HN 0.530 nan 8.310 nan 0.000 0.506 65 D N 1.217 121.629 120.400 0.020 0.000 3.000 65 D HA -0.190 4.450 4.640 0.000 0.000 0.196 65 D C 0.291 176.588 176.300 -0.005 0.000 1.110 65 D CA 1.513 55.516 54.000 0.006 0.000 0.873 65 D CB -0.361 40.482 40.800 0.071 0.000 0.948 65 D HN 0.329 nan 8.370 nan 0.000 0.496 66 L N -0.157 121.077 121.223 0.018 0.000 2.843 66 L HA 0.594 4.934 4.340 0.000 0.000 0.234 66 L C 0.415 177.106 176.870 -0.298 0.000 1.264 66 L CA -0.366 54.428 54.840 -0.076 0.000 1.052 66 L CB 0.126 42.214 42.059 0.049 0.000 1.372 66 L HN 0.177 nan 8.230 nan 0.000 0.466 67 A N 0.689 123.373 122.820 -0.227 0.000 6.596 67 A HA -0.236 4.084 4.320 0.000 0.000 0.279 67 A C 0.927 178.370 177.584 -0.235 0.000 2.046 67 A CA 1.183 53.059 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 -0.734 119.377 120.200 -0.148 0.000 2.501 68 E HA 0.414 4.764 4.350 0.000 0.000 0.200 68 E C -0.168 176.494 176.600 0.104 0.000 1.016 68 E CA 0.228 56.663 56.400 0.059 0.000 0.921 68 E CB 0.007 29.746 29.700 0.064 0.000 1.034 68 E HN 0.575 nan 8.360 nan 0.000 0.468 69 Y N 0.294 120.457 120.300 -0.228 0.000 2.896 69 Y HA -0.353 4.197 4.550 0.000 0.000 0.464 69 Y C 1.363 176.945 175.900 -0.530 0.000 1.198 69 Y CA 1.350 59.163 58.100 -0.479 0.000 2.486 69 Y CB -1.319 36.763 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 -0.677 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 -0.476 174.423 174.900 -0.003 0.000 0.705 70 G CA -0.099 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 0.605 121.966 121.300 0.102 0.000 3.127 71 W HA 0.492 5.152 4.660 0.000 0.000 0.344 71 W C 0.803 177.351 176.519 0.048 0.000 1.151 71 W CA -0.828 56.550 57.345 0.054 0.000 1.765 71 W CB 0.716 30.185 29.460 0.015 0.000 1.085 71 W HN 0.183 nan 8.180 nan 0.000 0.596 75 T N -0.158 114.473 114.554 0.128 0.000 5.402 75 T HA -0.035 4.315 4.350 0.000 0.000 0.453 75 T C 1.186 176.092 174.700 0.344 0.000 0.896 75 T CA 1.581 63.818 62.100 0.228 0.000 0.980 75 T CB -1.680 67.330 68.868 0.237 0.000 0.949 75 T HN 1.139 nan 8.240 nan 0.000 0.344 81 A N 1.704 124.540 122.820 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 2.873 54.905 52.037 -0.009 0.000 1.011 81 A CB -2.274 16.679 19.000 -0.078 0.000 0.686 81 A HN 1.234 nan 8.150 nan 0.000 0.510 82 Y N -1.764 118.539 120.300 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 1.898 59.998 58.100 0.000 0.000 0.987 82 Y CB -0.661 37.797 38.460 -0.003 0.000 0.777 82 Y HN 0.400 nan 8.280 nan 0.000 0.557 83 L N -1.905 119.398 121.223 0.133 0.000 2.370 83 L HA -0.015 4.325 4.340 0.000 0.000 0.191 83 L C 2.201 179.091 176.870 0.032 0.000 1.203 83 L CA 1.722 56.594 54.840 0.054 0.000 0.825 83 L CB -1.571 40.472 42.059 -0.027 0.000 1.048 83 L HN -0.054 nan 8.230 nan 0.000 0.487 84 T N 0.588 115.143 114.554 0.002 0.000 2.780 84 T HA -0.331 4.019 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 2.066 64.179 62.100 0.022 0.000 1.155 84 T CB -1.147 67.727 68.868 0.010 0.000 0.837 84 T HN 0.573 nan 8.240 nan 0.000 0.479 85 G N 1.076 109.882 108.800 0.011 0.000 2.770 85 G HA2 -0.014 3.946 3.960 0.000 0.000 0.212 85 G HA3 -0.014 3.946 3.960 0.000 0.000 0.212 85 G C 1.244 176.160 174.900 0.028 0.000 1.357 85 G CA 0.833 45.939 45.100 0.009 0.000 0.837 85 G HN 0.498 nan 8.290 nan 0.000 0.610 86 L N -0.009 121.240 121.223 0.043 0.000 2.306 86 L HA -0.318 4.022 4.340 0.000 0.000 0.249 86 L C 2.819 179.715 176.870 0.044 0.000 1.112 86 L CA 1.652 56.522 54.840 0.049 0.000 0.829 86 L CB -1.236 40.861 42.059 0.064 0.000 0.975 86 L HN 0.179 nan 8.230 nan 0.000 0.429 87 L N -0.941 120.313 121.223 0.052 0.000 2.059 87 L HA -0.403 3.937 4.340 0.000 0.000 0.242 87 L C 2.796 179.696 176.870 0.049 0.000 1.107 87 L CA 2.515 57.389 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 0.181 123.030 122.820 0.049 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 0.034 0.000 1.793 88 A CA 3.464 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 -1.071 107.745 108.800 0.027 0.000 2.596 89 G HA2 -0.286 3.674 3.960 0.000 0.000 0.223 89 G HA3 -0.286 3.674 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 1.423 46.538 45.100 0.025 0.000 0.752 89 G HN 0.521 nan 8.290 nan 0.000 0.596 90 L N -0.429 120.814 121.223 0.033 0.000 1.976 90 L HA -0.055 4.285 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 1.638 56.498 54.840 0.033 0.000 0.746 90 L CB -0.464 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 0.206 120.728 120.500 0.038 0.000 2.112 91 R HA -0.253 4.087 4.340 0.000 0.000 0.242 91 R C 2.204 178.522 176.300 0.031 0.000 1.137 91 R CA 1.902 58.025 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 0.030 0.000 1.835 92 A HA -0.238 4.082 4.320 0.000 0.000 0.215 92 A C 2.002 179.598 177.584 0.020 0.000 1.199 92 A CA 1.655 53.707 52.037 0.025 0.000 0.615 92 A CB -0.844 18.169 19.000 0.023 0.000 0.838 92 A HN 0.642 nan 8.150 nan 0.000 0.444 93 Q N 0.802 120.613 119.800 0.020 0.000 2.592 93 Q HA -0.175 4.165 4.340 0.000 0.000 0.219 93 Q C 1.106 177.116 176.000 0.017 0.000 0.984 93 Q CA 1.890 57.703 55.803 0.017 0.000 0.911 93 Q CB -0.675 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 0.493 120.704 120.200 0.018 0.000 2.140 94 E HA 0.084 4.434 4.350 0.000 0.000 0.191 94 E C 1.793 178.402 176.600 0.015 0.000 0.973 94 E CA 1.148 57.558 56.400 0.017 0.000 0.829 94 E CB -0.896 28.816 29.700 0.019 0.000 0.781 94 E HN 0.219 nan 8.360 nan 0.000 0.466 95 A N 0.793 123.622 122.820 0.016 0.000 1.842 95 A HA 0.220 4.540 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 2.321 54.366 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 0.907 nan 8.150 nan 0.000 0.447 96 G N -3.174 105.633 108.800 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 0.325 175.231 174.900 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 0.674 120.595 119.914 0.011 0.000 2.252 97 V HA 0.453 4.573 4.120 0.000 0.000 0.167 97 V C 1.588 177.688 176.094 0.009 0.000 0.936 97 V CA 2.412 64.718 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 -1.105 119.101 120.200 0.010 0.000 2.496 98 E HA -0.100 4.250 4.350 0.000 0.000 0.243 98 E C -0.706 175.899 176.600 0.009 0.000 1.149 98 E CA -0.218 56.188 56.400 0.009 0.000 2.400 98 E CB -0.712 28.993 29.700 0.008 0.000 2.147 98 E HN 0.395 nan 8.360 nan 0.000 1.034 99 E N 1.836 122.041 120.200 0.007 0.000 2.046 99 E HA 0.693 5.043 4.350 0.000 0.000 0.279 99 E C -0.734 175.869 176.600 0.006 0.000 0.989 99 E CA 0.213 56.617 56.400 0.007 0.000 0.798 99 E CB 1.474 31.178 29.700 0.006 0.000 1.086 99 E HN 0.484 nan 8.360 nan 0.000 0.399 100 A N 2.723 125.547 122.820 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 -0.769 51.271 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 3.449 123.364 119.914 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 0.732 nan 8.190 nan 0.000 0.480 102 L N 5.115 126.335 121.223 -0.005 0.000 2.472 102 L HA 0.419 4.759 4.340 0.000 0.000 0.260 102 L C 0.301 177.162 176.870 -0.015 0.000 1.209 102 L CA 0.526 55.360 54.840 -0.010 0.000 0.817 102 L CB 0.165 42.218 42.059 -0.009 0.000 1.106 102 L HN 0.730 nan 8.230 nan 0.000 0.479 103 D N 0.694 121.080 120.400 -0.023 0.000 2.346 103 D HA 0.215 4.855 4.640 0.000 0.000 0.255 103 D C 0.546 176.823 176.300 -0.039 0.000 1.276 103 D CA -0.283 53.703 54.000 -0.024 0.000 0.941 103 D CB 0.473 41.264 40.800 -0.015 0.000 1.199 103 D HN 0.436 nan 8.370 nan 0.000 0.537 104 I N 2.262 122.803 120.570 -0.048 0.000 3.387 104 I HA -0.063 4.107 4.170 0.000 0.000 0.298 104 I C 2.249 178.333 176.117 -0.055 0.000 1.311 104 I CA 0.671 61.928 61.300 -0.072 0.000 1.318 104 I CB -0.479 37.472 38.000 -0.082 0.000 1.023 104 I HN 0.583 nan 8.210 nan 0.000 0.540 105 G N 1.866 110.647 108.800 -0.031 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 0.723 175.619 174.900 -0.007 0.000 2.081 105 G CA 1.982 47.075 45.100 -0.012 0.000 2.341 105 G HN 0.482 nan 8.290 nan 0.000 0.897 106 L N -3.349 117.857 121.223 -0.028 0.000 3.029 106 L HA 0.406 4.746 4.340 0.000 0.000 0.229 106 L C 0.728 177.570 176.870 -0.047 0.000 1.325 106 L CA -0.863 53.963 54.840 -0.023 0.000 1.464 106 L CB -0.615 41.435 42.059 -0.015 0.000 1.664 106 L HN 0.096 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 -0.280 175.175 175.510 -0.092 0.000 1.259 107 N CA 0.935 53.950 53.050 -0.058 0.000 0.860 107 N CB 0.099 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 0.469 116.112 115.700 -0.095 0.000 2.528 108 S HA 0.310 4.780 4.470 0.000 0.000 0.277 108 S C -2.256 172.175 174.600 -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 0.372 nan 8.310 nan 0.000 0.492 109 P HA -0.098 nan 4.420 nan 0.000 0.099 109 P C 0.649 176.981 177.300 -1.613 0.000 0.905 109 P CA 0.762 63.241 63.100 -1.034 0.000 0.926 109 P CB -1.289 29.756 31.700 -1.093 0.000 1.620 110 T N 0.854 115.046 114.554 -0.604 0.000 2.701 110 T HA -0.016 4.334 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 -0.857 61.120 62.100 -0.204 0.000 1.094 110 T CB -0.176 68.637 68.868 -0.090 0.000 1.010 110 T HN 0.009 nan 8.240 nan 0.000 0.548 115 V N 2.297 122.140 119.914 -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 -1.114 30.481 31.823 -0.380 0.000 0.805 115 V HN 0.568 nan 8.190 nan 0.000 0.522 116 F N 0.485 120.392 119.950 -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 2.092 60.039 58.000 -0.090 0.000 1.288 116 F CB -1.122 37.830 39.000 -0.080 0.000 0.963 116 F HN 0.428 nan 8.300 nan 0.000 0.496 117 A N 0.756 123.576 122.820 -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 -0.158 0.000 1.172 117 A CA 1.796 53.711 52.037 -0.204 0.000 0.807 117 A CB -1.388 17.507 19.000 -0.175 0.000 0.830 117 A HN 0.514 nan 8.150 nan 0.000 0.527 118 I N -0.793 119.714 120.570 -0.105 0.000 2.504 118 I HA -0.533 3.637 4.170 0.000 0.000 0.230 118 I C 2.484 178.570 176.117 -0.053 0.000 0.933 118 I CA 2.918 64.178 61.300 -0.068 0.000 1.236 118 I CB -0.700 37.264 38.000 -0.060 0.000 0.947 118 I HN 0.685 nan 8.210 nan 0.000 0.390 119 Q N 0.001 119.776 119.800 -0.041 0.000 1.992 119 Q HA -0.390 3.950 4.340 0.000 0.000 0.216 119 Q C 1.843 177.838 176.000 -0.007 0.000 1.047 119 Q CA 2.967 58.764 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 -0.172 120.014 120.200 -0.024 0.000 2.170 120 E HA -0.310 4.040 4.350 0.000 0.000 0.229 120 E C 1.695 178.302 176.600 0.012 0.000 1.074 120 E CA 1.621 58.009 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 0.851 109.651 108.800 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 47.781 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 2.353 179.949 177.584 0.020 0.000 1.407 122 A CA 2.584 54.629 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 2.169 178.304 176.117 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 36.883 38.000 0.027 0.000 0.933 123 I HN 0.460 nan 8.210 nan 0.000 0.360 124 D N 1.061 121.485 120.400 0.040 0.000 2.218 124 D HA -0.237 4.403 4.640 0.000 0.000 0.194 124 D C 1.976 178.299 176.300 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 -0.306 122.536 122.820 0.036 0.000 2.234 125 A HA 0.150 4.470 4.320 0.000 0.000 0.216 125 A C 2.118 179.717 177.584 0.026 0.000 1.167 125 A CA 1.825 53.881 52.037 0.032 0.000 0.698 125 A CB -0.788 18.228 19.000 0.027 0.000 0.779 125 A HN 0.392 nan 8.150 nan 0.000 0.475 126 G N -1.526 107.289 108.800 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 45.520 45.100 0.020 0.000 0.634 126 G HN 1.036 nan 8.290 nan 0.000 0.539 127 L N 2.213 123.446 121.223 0.017 0.000 2.384 127 L HA 0.282 4.622 4.340 0.000 0.000 0.258 127 L C 0.113 176.991 176.870 0.013 0.000 1.266 127 L CA -0.751 54.098 54.840 0.014 0.000 1.162 127 L CB -0.489 41.579 42.059 0.014 0.000 1.375 127 L HN 0.103 nan 8.230 nan 0.000 0.420 128 D N 2.826 123.233 120.400 0.012 0.000 2.800 128 D HA -0.115 4.525 4.640 0.000 0.000 0.193 128 D C 0.152 176.458 176.300 0.010 0.000 1.141 128 D CA 1.102 55.109 54.000 0.011 0.000 0.786 128 D CB 0.655 41.461 40.800 0.009 0.000 1.166 128 D HN 0.299 nan 8.370 nan 0.000 0.517 129 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 0.011 0.000 1.566 129 I CB 0.000 38.007 38.000 0.011 0.000 1.214 129 I HN 0.000 nan 8.210 nan 0.000 0.494