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 1qsf_1_B 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 0.000 176.300 176.300 0.001 0.000 1.140 0 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 0 M CB 0.000 32.612 32.600 0.021 0.000 1.302 1 I N 2.010 122.570 120.570 -0.017 0.000 2.396 1 I HA 0.449 4.619 4.170 -0.000 0.000 0.292 1 I C -0.551 175.594 176.117 0.048 0.000 0.999 1 I CA 0.046 61.327 61.300 -0.032 0.000 1.310 1 I CB 1.255 39.169 38.000 -0.144 0.000 1.404 1 I HN 0.753 nan 8.210 nan 0.000 0.496 2 Q N 6.091 125.936 119.800 0.073 0.000 2.337 2 Q HA 0.598 4.938 4.340 -0.000 0.000 0.270 2 Q C -0.898 175.195 176.000 0.153 0.000 1.043 2 Q CA -0.784 55.117 55.803 0.164 0.000 0.794 2 Q CB 3.096 31.920 28.738 0.143 0.000 1.281 2 Q HN 0.492 nan 8.270 nan 0.000 0.446 3 R N 0.842 121.482 120.500 0.233 0.000 2.686 3 R HA 0.528 4.868 4.340 -0.000 0.000 0.286 3 R C -0.846 175.555 176.300 0.169 0.000 0.969 3 R CA -0.703 55.497 56.100 0.168 0.000 0.898 3 R CB 2.213 32.593 30.300 0.134 0.000 1.183 3 R HN 0.424 nan 8.270 nan 0.000 0.456 4 T N 4.721 119.340 114.554 0.109 0.000 2.806 4 T HA 0.254 4.604 4.350 -0.000 0.000 0.290 4 T C -2.184 172.545 174.700 0.048 0.000 0.966 4 T CA -1.291 60.850 62.100 0.068 0.000 1.060 4 T CB 1.140 70.051 68.868 0.072 0.000 0.927 4 T HN 0.355 nan 8.240 nan 0.000 0.485 5 P HA 0.114 nan 4.420 nan 0.000 0.267 5 P C -0.667 176.659 177.300 0.043 0.000 1.205 5 P CA -0.236 62.892 63.100 0.046 0.000 0.765 5 P CB 0.677 32.292 31.700 -0.142 0.000 0.828 6 K N 3.925 124.369 120.400 0.073 0.000 2.285 6 K HA 0.376 4.696 4.320 -0.000 0.000 0.286 6 K C 0.222 176.855 176.600 0.054 0.000 1.072 6 K CA -0.523 55.800 56.287 0.060 0.000 0.913 6 K CB 0.453 32.995 32.500 0.070 0.000 1.067 6 K HN 0.474 nan 8.250 nan 0.000 0.479 7 I N 3.010 123.613 120.570 0.056 0.000 2.385 7 I HA 0.171 4.341 4.170 -0.000 0.000 0.294 7 I C 0.014 176.209 176.117 0.129 0.000 0.988 7 I CA -0.511 60.832 61.300 0.072 0.000 1.265 7 I CB 1.251 39.277 38.000 0.043 0.000 1.388 7 I HN 0.375 nan 8.210 nan 0.000 0.480 8 Q N 5.600 125.523 119.800 0.205 0.000 2.274 8 Q HA 0.485 4.824 4.340 -0.000 0.000 0.268 8 Q C -1.254 174.991 176.000 0.408 0.000 1.015 8 Q CA -0.678 55.294 55.803 0.282 0.000 0.775 8 Q CB 3.342 32.249 28.738 0.281 0.000 1.256 8 Q HN 0.612 nan 8.270 nan 0.000 0.442 9 V N 1.398 121.542 119.914 0.383 0.000 2.444 9 V HA 0.816 4.936 4.120 -0.000 0.000 0.294 9 V C -1.399 175.008 176.094 0.521 0.000 1.022 9 V CA -0.176 62.328 62.300 0.340 0.000 0.850 9 V CB 0.519 32.471 31.823 0.215 0.000 0.992 9 V HN 0.777 nan 8.190 nan 0.000 0.426 10 Y N 2.270 122.626 120.300 0.094 0.000 2.967 10 Y HA 0.926 5.475 4.550 -0.000 0.000 0.311 10 Y C -0.244 175.614 175.900 -0.070 0.000 1.555 10 Y CA -0.756 57.455 58.100 0.186 0.000 1.084 10 Y CB 0.653 39.217 38.460 0.173 0.000 1.508 10 Y HN 0.890 nan 8.280 nan 0.000 0.457 11 S N -0.106 115.690 115.700 0.160 0.000 2.599 11 S HA 0.479 4.949 4.470 -0.000 0.000 0.294 11 S C 0.303 174.932 174.600 0.049 0.000 1.094 11 S CA -0.763 57.419 58.200 -0.031 0.000 0.931 11 S CB 2.420 65.772 63.200 0.253 0.000 1.093 11 S HN 0.990 nan 8.310 nan 0.000 0.488 12 R N 0.179 120.639 120.500 -0.067 0.000 2.193 12 R HA 0.068 4.407 4.340 -0.000 0.000 0.213 12 R C -0.205 175.863 176.300 -0.386 0.000 1.055 12 R CA 0.904 56.863 56.100 -0.234 0.000 0.995 12 R CB -0.045 30.046 30.300 -0.349 0.000 0.893 12 R HN 0.762 nan 8.270 nan 0.000 0.459 13 H N -1.080 118.096 119.070 0.176 0.000 2.980 13 H HA 0.311 4.867 4.556 -0.000 0.000 0.367 13 H C -2.572 172.862 175.328 0.177 0.000 1.206 13 H CA -2.700 53.437 56.048 0.149 0.000 1.126 13 H CB 1.434 31.266 29.762 0.117 0.000 1.838 13 H HN -0.121 nan 8.280 nan 0.000 0.552 14 P HA -0.025 nan 4.420 nan 0.000 0.256 14 P C -0.422 177.011 177.300 0.223 0.000 1.173 14 P CA 0.223 63.450 63.100 0.211 0.000 0.768 14 P CB 0.100 31.886 31.700 0.143 0.000 0.758 15 A N 4.396 127.383 122.820 0.278 0.000 2.752 15 A HA -0.026 4.294 4.320 -0.000 0.000 0.292 15 A C 0.474 178.154 177.584 0.161 0.000 1.597 15 A CA 0.304 52.530 52.037 0.315 0.000 1.241 15 A CB -0.818 18.461 19.000 0.465 0.000 1.061 15 A HN 0.491 nan 8.150 nan 0.000 0.576 16 E N 2.603 122.867 120.200 0.107 0.000 1.993 16 E HA 0.044 4.393 4.350 -0.000 0.000 0.271 16 E C -0.383 176.229 176.600 0.021 0.000 1.008 16 E CA -0.637 55.793 56.400 0.050 0.000 0.814 16 E CB 0.369 30.087 29.700 0.031 0.000 1.098 16 E HN 0.670 nan 8.360 nan 0.000 0.407 17 N N 2.178 120.893 118.700 0.025 0.000 2.034 17 N HA -0.193 4.547 4.740 -0.000 0.000 0.293 17 N C 0.834 176.334 175.510 -0.016 0.000 1.336 17 N CA 1.722 54.778 53.050 0.010 0.000 0.819 17 N CB 0.576 39.072 38.487 0.014 0.000 1.071 17 N HN 0.900 nan 8.380 nan 0.000 0.495 18 G N 2.981 111.754 108.800 -0.045 0.000 2.424 18 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.207 18 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.207 18 G C 0.089 174.945 174.900 -0.072 0.000 1.061 18 G CA -0.275 44.795 45.100 -0.050 0.000 0.657 18 G HN 0.549 nan 8.290 nan 0.000 0.508 19 K N 1.344 121.701 120.400 -0.073 0.000 2.168 19 K HA 0.509 4.829 4.320 -0.000 0.000 0.258 19 K C 0.543 177.066 176.600 -0.129 0.000 1.010 19 K CA 0.206 56.445 56.287 -0.079 0.000 0.929 19 K CB 1.368 33.836 32.500 -0.054 0.000 0.998 19 K HN 0.276 nan 8.250 nan 0.000 0.479 20 S N 1.293 116.919 115.700 -0.123 0.000 2.572 20 S HA 0.066 4.536 4.470 -0.000 0.000 0.279 20 S C -0.101 174.400 174.600 -0.165 0.000 1.341 20 S CA -0.156 57.939 58.200 -0.174 0.000 1.043 20 S CB 0.211 63.318 63.200 -0.156 0.000 0.887 20 S HN 0.645 nan 8.310 nan 0.000 0.516 21 N N 1.373 119.932 118.700 -0.235 0.000 3.277 21 N HA 0.462 5.202 4.740 -0.000 0.000 0.278 21 N C -2.128 173.329 175.510 -0.087 0.000 1.544 21 N CA -0.564 52.453 53.050 -0.055 0.000 0.869 21 N CB 0.894 39.403 38.487 0.038 0.000 1.584 21 N HN 0.578 nan 8.380 nan 0.000 0.564 22 F N 0.860 120.960 119.950 0.249 0.000 2.529 22 F HA 0.497 5.024 4.527 -0.000 0.000 0.320 22 F C -0.227 175.383 175.800 -0.317 0.000 1.118 22 F CA -0.879 57.139 58.000 0.029 0.000 0.915 22 F CB 1.798 40.761 39.000 -0.061 0.000 1.161 22 F HN 0.206 nan 8.300 nan 0.000 0.445 23 L N 5.502 126.398 121.223 -0.546 0.000 2.265 23 L HA 0.500 4.840 4.340 -0.000 0.000 0.289 23 L C -0.801 175.751 176.870 -0.529 0.000 1.033 23 L CA -0.288 53.956 54.840 -0.993 0.000 0.814 23 L CB 0.269 41.313 42.059 -1.692 0.000 1.203 23 L HN 0.462 nan 8.230 nan 0.000 0.423 24 N N 3.584 121.924 118.700 -0.601 0.000 2.443 24 N HA 0.443 5.183 4.740 -0.000 0.000 0.293 24 N C -1.257 174.083 175.510 -0.282 0.000 1.159 24 N CA -0.391 52.381 53.050 -0.463 0.000 0.904 24 N CB 1.922 39.869 38.487 -0.900 0.000 1.214 24 N HN 0.608 nan 8.380 nan 0.000 0.513 25 c N 2.675 121.285 118.600 0.017 0.000 2.949 25 c HA 0.303 4.873 4.570 -0.000 0.000 0.306 25 c C -1.086 173.209 174.090 0.342 0.000 1.045 25 c CA -0.785 55.634 56.329 0.150 0.000 1.414 25 c CB -1.618 40.926 42.510 0.056 0.000 1.854 25 c HN 0.674 nan 8.230 nan 0.000 0.487 26 Y N 6.160 126.644 120.300 0.307 0.000 2.452 26 Y HA 0.522 5.072 4.550 -0.000 0.000 0.348 26 Y C 0.194 176.259 175.900 0.275 0.000 0.985 26 Y CA -0.194 58.106 58.100 0.333 0.000 1.214 26 Y CB 0.917 39.609 38.460 0.387 0.000 1.136 26 Y HN 0.650 nan 8.280 nan 0.000 0.523 27 V N 3.725 123.607 119.914 -0.054 0.000 2.483 27 V HA 0.940 5.060 4.120 -0.000 0.000 0.295 27 V C -0.506 175.545 176.094 -0.072 0.000 1.035 27 V CA -0.226 62.041 62.300 -0.055 0.000 0.896 27 V CB 1.029 32.816 31.823 -0.060 0.000 0.986 27 V HN 0.822 nan 8.190 nan 0.000 0.447 28 S N 1.628 117.357 115.700 0.049 0.000 2.656 28 S HA 0.815 5.285 4.470 -0.000 0.000 0.273 28 S C 0.680 175.400 174.600 0.199 0.000 1.168 28 S CA -0.156 58.114 58.200 0.116 0.000 0.817 28 S CB 1.018 64.136 63.200 -0.137 0.000 1.146 28 S HN 2.557 nan 8.310 nan 0.000 0.475 29 G N 0.452 109.300 108.800 0.080 0.000 2.233 29 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.270 29 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.270 29 G C -0.164 174.782 174.900 0.076 0.000 1.011 29 G CA 0.904 46.030 45.100 0.044 0.000 0.762 29 G HN 1.425 nan 8.290 nan 0.000 0.511 30 F N -1.672 118.319 119.950 0.069 0.000 2.380 30 F HA 0.903 5.431 4.527 0.000 0.000 0.319 30 F C 0.261 176.231 175.800 0.283 0.000 1.113 30 F CA -1.704 56.302 58.000 0.009 0.000 1.056 30 F CB 1.095 39.934 39.000 -0.270 0.000 1.289 30 F HN 0.240 nan 8.300 nan 0.000 0.515 31 H N -0.694 118.611 119.070 0.392 0.000 3.120 31 H HA 0.302 4.857 4.556 -0.000 0.000 0.314 31 H C -2.971 172.694 175.328 0.562 0.000 1.151 31 H CA -1.183 55.157 56.048 0.487 0.000 1.404 31 H CB 2.050 31.923 29.762 0.185 0.000 2.031 31 H HN 0.400 nan 8.280 nan 0.000 0.513 32 P HA 0.038 nan 4.420 nan 0.000 0.282 32 P C 0.507 178.038 177.300 0.386 0.000 1.286 32 P CA 0.256 63.502 63.100 0.243 0.000 0.777 32 P CB 0.631 32.395 31.700 0.107 0.000 1.184 33 S N -2.146 113.522 115.700 -0.053 0.000 2.382 33 S HA -0.101 4.369 4.470 -0.000 0.000 0.228 33 S C 0.406 175.012 174.600 0.010 0.000 1.027 33 S CA 0.963 58.968 58.200 -0.324 0.000 0.991 33 S CB -1.206 61.471 63.200 -0.871 0.000 0.823 33 S HN 0.352 nan 8.310 nan 0.000 0.469 34 D N 1.688 122.071 120.400 -0.028 0.000 2.472 34 D HA 0.439 5.079 4.640 -0.000 0.000 0.248 34 D C -0.474 175.829 176.300 0.004 0.000 1.174 34 D CA 0.678 54.650 54.000 -0.048 0.000 0.883 34 D CB 0.321 41.067 40.800 -0.090 0.000 1.149 34 D HN 0.429 nan 8.370 nan 0.000 0.488 35 I N 1.103 121.644 120.570 -0.049 0.000 2.775 35 I HA 0.150 4.320 4.170 -0.000 0.000 0.295 35 I C -1.352 174.678 176.117 -0.144 0.000 1.287 35 I CA -0.736 60.502 61.300 -0.103 0.000 1.029 35 I CB 1.961 39.733 38.000 -0.381 0.000 1.282 35 I HN 0.222 nan 8.210 nan 0.000 0.426 36 E N 7.527 127.634 120.200 -0.156 0.000 2.114 36 E HA 0.578 4.928 4.350 -0.000 0.000 0.266 36 E C -2.085 174.359 176.600 -0.259 0.000 0.896 36 E CA -0.522 55.778 56.400 -0.168 0.000 0.750 36 E CB 1.790 31.421 29.700 -0.114 0.000 1.121 36 E HN 0.390 nan 8.360 nan 0.000 0.413 37 V N 4.332 124.002 119.914 -0.406 0.000 2.604 37 V HA 0.461 4.581 4.120 -0.000 0.000 0.305 37 V C -0.511 175.286 176.094 -0.494 0.000 1.043 37 V CA -0.775 61.148 62.300 -0.628 0.000 0.888 37 V CB 1.947 32.892 31.823 -1.462 0.000 0.995 37 V HN 0.778 nan 8.190 nan 0.000 0.429 38 D N 2.718 122.925 120.400 -0.323 0.000 2.756 38 D HA 0.532 5.172 4.640 -0.000 0.000 0.226 38 D C -1.075 175.153 176.300 -0.121 0.000 1.186 38 D CA -0.361 53.533 54.000 -0.177 0.000 0.845 38 D CB 2.780 43.516 40.800 -0.106 0.000 1.610 38 D HN 0.308 nan 8.370 nan 0.000 0.465 39 L N 1.914 123.098 121.223 -0.065 0.000 2.307 39 L HA 0.497 4.836 4.340 -0.000 0.000 0.282 39 L C -0.225 176.655 176.870 0.016 0.000 1.051 39 L CA -0.603 54.218 54.840 -0.032 0.000 0.804 39 L CB 1.091 43.124 42.059 -0.042 0.000 1.197 39 L HN 0.144 nan 8.230 nan 0.000 0.431 40 L N 3.729 124.985 121.223 0.055 0.000 2.346 40 L HA 0.542 4.882 4.340 -0.000 0.000 0.274 40 L C -0.331 176.624 176.870 0.142 0.000 1.007 40 L CA -0.648 54.236 54.840 0.074 0.000 0.818 40 L CB 2.018 44.102 42.059 0.043 0.000 1.284 40 L HN 0.521 nan 8.230 nan 0.000 0.424 41 K N 3.530 123.968 120.400 0.064 0.000 2.664 41 K HA 0.272 4.591 4.320 -0.000 0.000 0.234 41 K C -0.528 176.008 176.600 -0.107 0.000 0.980 41 K CA -0.385 55.854 56.287 -0.081 0.000 0.996 41 K CB 0.476 33.019 32.500 0.071 0.000 1.190 41 K HN 0.657 nan 8.250 nan 0.000 0.479 42 N N 2.715 121.330 118.700 -0.142 0.000 2.776 42 N HA -0.177 4.563 4.740 -0.000 0.000 0.250 42 N C 0.385 175.872 175.510 -0.037 0.000 1.112 42 N CA 1.507 54.505 53.050 -0.085 0.000 0.733 42 N CB -1.212 37.225 38.487 -0.083 0.000 1.097 42 N HN 1.088 nan 8.380 nan 0.000 0.558 43 G N -0.612 108.175 108.800 -0.022 0.000 2.141 43 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.242 43 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.242 43 G C -0.331 174.567 174.900 -0.003 0.000 0.982 43 G CA 0.558 45.654 45.100 -0.007 0.000 0.662 43 G HN 0.539 nan 8.290 nan 0.000 0.527 44 E N -0.264 119.936 120.200 0.000 0.000 2.224 44 E HA 0.396 4.746 4.350 -0.000 0.000 0.265 44 E C 0.360 176.970 176.600 0.017 0.000 0.878 44 E CA -1.040 55.364 56.400 0.007 0.000 0.759 44 E CB 1.564 31.268 29.700 0.007 0.000 1.164 44 E HN 0.344 nan 8.360 nan 0.000 0.414 45 R N 3.796 124.302 120.500 0.011 0.000 2.485 45 R HA -0.006 4.334 4.340 -0.000 0.000 0.304 45 R C -0.445 175.868 176.300 0.023 0.000 0.934 45 R CA 0.314 56.421 56.100 0.011 0.000 1.102 45 R CB 0.108 30.409 30.300 0.000 0.000 0.906 45 R HN 0.492 nan 8.270 nan 0.000 0.407 46 I N 4.773 125.361 120.570 0.030 0.000 2.428 46 I HA 0.010 4.180 4.170 -0.000 0.000 0.289 46 I C 1.140 177.272 176.117 0.024 0.000 1.019 46 I CA -0.025 61.299 61.300 0.040 0.000 1.351 46 I CB 1.665 39.695 38.000 0.051 0.000 1.412 46 I HN 0.792 nan 8.210 nan 0.000 0.513 47 E N 3.768 123.982 120.200 0.025 0.000 2.075 47 E HA -0.035 4.315 4.350 -0.000 0.000 0.190 47 E C 0.652 177.260 176.600 0.013 0.000 0.969 47 E CA 0.556 56.967 56.400 0.018 0.000 0.815 47 E CB 0.265 29.975 29.700 0.017 0.000 0.776 47 E HN 0.361 nan 8.360 nan 0.000 0.457 48 K N 1.889 122.297 120.400 0.013 0.000 2.155 48 K HA 0.129 4.449 4.320 -0.000 0.000 0.240 48 K C -1.414 175.174 176.600 -0.019 0.000 1.193 48 K CA -0.146 56.143 56.287 0.003 0.000 1.104 48 K CB 0.128 32.638 32.500 0.017 0.000 1.558 48 K HN -0.128 nan 8.250 nan 0.000 0.313 49 V N 2.691 122.584 119.914 -0.034 0.000 2.448 49 V HA 0.260 4.380 4.120 -0.000 0.000 0.295 49 V C -0.218 175.782 176.094 -0.156 0.000 1.025 49 V CA -0.947 61.308 62.300 -0.076 0.000 0.859 49 V CB 1.692 33.519 31.823 0.007 0.000 0.988 49 V HN 0.517 nan 8.190 nan 0.000 0.431 50 E N 3.305 123.235 120.200 -0.449 0.000 2.250 50 E HA 0.628 4.978 4.350 -0.000 0.000 0.265 50 E C -0.535 175.704 176.600 -0.602 0.000 1.033 50 E CA -0.460 55.560 56.400 -0.634 0.000 0.888 50 E CB 1.142 30.246 29.700 -0.992 0.000 1.151 50 E HN 0.913 nan 8.360 nan 0.000 0.412 51 H N -1.918 116.871 119.070 -0.468 0.000 3.037 51 H HA 0.484 5.040 4.556 -0.000 0.000 0.355 51 H C -1.057 174.156 175.328 -0.192 0.000 1.263 51 H CA -0.977 54.796 56.048 -0.458 0.000 1.129 51 H CB 0.777 30.004 29.762 -0.890 0.000 1.861 51 H HN 0.505 nan 8.280 nan 0.000 0.546 52 S N 1.170 116.890 115.700 0.033 0.000 2.645 52 S HA 0.119 4.588 4.470 -0.000 0.000 0.266 52 S C -0.176 174.480 174.600 0.092 0.000 1.258 52 S CA -0.865 57.379 58.200 0.073 0.000 0.990 52 S CB 0.849 64.141 63.200 0.154 0.000 0.967 52 S HN 0.586 nan 8.310 nan 0.000 0.556 53 D N 1.122 121.554 120.400 0.054 0.000 2.348 53 D HA 0.163 4.803 4.640 -0.000 0.000 0.253 53 D C 0.096 176.419 176.300 0.039 0.000 1.161 53 D CA -0.280 53.747 54.000 0.045 0.000 0.876 53 D CB 0.643 41.453 40.800 0.016 0.000 1.160 53 D HN 0.457 nan 8.370 nan 0.000 0.459 54 L N 2.529 123.777 121.223 0.043 0.000 2.640 54 L HA -0.052 4.288 4.340 -0.000 0.000 0.280 54 L C 0.280 177.131 176.870 -0.031 0.000 1.229 54 L CA 1.134 55.982 54.840 0.013 0.000 0.919 54 L CB 0.229 42.283 42.059 -0.010 0.000 1.168 54 L HN 0.273 nan 8.230 nan 0.000 0.496 55 S N 3.463 119.039 115.700 -0.206 0.000 2.732 55 S HA 0.883 5.352 4.470 -0.000 0.000 0.293 55 S C -0.937 173.413 174.600 -0.416 0.000 1.159 55 S CA -0.438 57.517 58.200 -0.408 0.000 0.847 55 S CB 0.891 63.715 63.200 -0.626 0.000 1.169 55 S HN 0.521 nan 8.310 nan 0.000 0.501 56 F N -0.733 119.020 119.950 -0.328 0.000 2.726 56 F HA 0.885 5.412 4.527 -0.000 0.000 0.324 56 F C -0.236 175.583 175.800 0.032 0.000 1.140 56 F CA -0.956 56.913 58.000 -0.218 0.000 0.964 56 F CB 0.813 39.680 39.000 -0.222 0.000 1.399 56 F HN 0.407 nan 8.300 nan 0.000 0.491 57 S N 0.162 116.032 115.700 0.284 0.000 2.739 57 S HA 0.265 4.735 4.470 -0.000 0.000 0.306 57 S C 0.828 175.406 174.600 -0.035 0.000 1.115 57 S CA -0.709 57.581 58.200 0.149 0.000 0.985 57 S CB 1.613 64.891 63.200 0.131 0.000 1.133 57 S HN 0.829 nan 8.310 nan 0.000 0.541 58 K N 1.687 122.009 120.400 -0.130 0.000 2.228 58 K HA -0.203 4.117 4.320 -0.000 0.000 0.205 58 K C 0.495 176.821 176.600 -0.458 0.000 1.045 58 K CA 2.287 58.403 56.287 -0.285 0.000 0.931 58 K CB -0.646 31.746 32.500 -0.179 0.000 0.727 58 K HN 0.737 nan 8.250 nan 0.000 0.458 59 D N -1.560 118.667 120.400 -0.289 0.000 2.325 59 D HA -0.086 4.554 4.640 -0.000 0.000 0.225 59 D C -0.070 176.141 176.300 -0.148 0.000 1.096 59 D CA -0.205 53.657 54.000 -0.230 0.000 0.844 59 D CB -0.592 40.160 40.800 -0.080 0.000 0.925 59 D HN 0.460 nan 8.370 nan 0.000 0.513 60 W N 0.388 121.637 121.300 -0.085 0.000 1.828 60 W HA -0.282 4.378 4.660 -0.000 0.000 0.253 60 W C 0.439 176.710 176.519 -0.412 0.000 1.019 60 W CA 0.428 57.603 57.345 -0.284 0.000 0.447 60 W CB -2.482 26.755 29.460 -0.372 0.000 2.033 60 W HN 0.192 nan 8.180 nan 0.000 1.268 61 S N 0.481 116.121 115.700 -0.100 0.000 2.585 61 S HA 0.586 5.056 4.470 -0.000 0.000 0.273 61 S C -0.279 174.133 174.600 -0.315 0.000 1.339 61 S CA -0.536 57.547 58.200 -0.196 0.000 1.028 61 S CB 0.836 63.993 63.200 -0.071 0.000 0.906 61 S HN 0.062 nan 8.310 nan 0.000 0.528 62 F N 1.894 121.625 119.950 -0.364 0.000 2.385 62 F HA 0.529 5.055 4.527 -0.000 0.000 0.336 62 F C 0.152 175.542 175.800 -0.684 0.000 1.100 62 F CA -0.893 56.708 58.000 -0.666 0.000 1.116 62 F CB 0.840 39.127 39.000 -1.188 0.000 1.166 62 F HN 0.715 nan 8.300 nan 0.000 0.511 63 Y N 1.056 121.348 120.300 -0.014 0.000 2.499 63 Y HA 0.877 5.427 4.550 -0.000 0.000 0.347 63 Y C -1.856 174.206 175.900 0.270 0.000 0.987 63 Y CA -2.046 56.109 58.100 0.092 0.000 1.044 63 Y CB 1.342 39.860 38.460 0.097 0.000 1.245 63 Y HN 0.505 nan 8.280 nan 0.000 0.461 64 L N 3.398 124.895 121.223 0.457 0.000 2.549 64 L HA 0.580 4.919 4.340 -0.000 0.000 0.259 64 L C -2.023 175.089 176.870 0.404 0.000 0.934 64 L CA -0.558 54.520 54.840 0.398 0.000 0.865 64 L CB 2.407 44.717 42.059 0.419 0.000 1.352 64 L HN 0.860 nan 8.230 nan 0.000 0.410 65 L N 3.662 125.089 121.223 0.340 0.000 2.365 65 L HA 0.710 5.050 4.340 -0.000 0.000 0.273 65 L C -1.823 175.149 176.870 0.170 0.000 1.000 65 L CA -0.149 54.942 54.840 0.418 0.000 0.819 65 L CB 1.647 43.970 42.059 0.440 0.000 1.284 65 L HN 0.461 nan 8.230 nan 0.000 0.418 66 Y N 5.188 125.620 120.300 0.220 0.000 2.338 66 Y HA 0.608 5.158 4.550 0.000 0.000 0.333 66 Y C -0.768 175.188 175.900 0.093 0.000 0.968 66 Y CA -0.622 57.542 58.100 0.106 0.000 1.123 66 Y CB 1.413 39.882 38.460 0.015 0.000 1.165 66 Y HN 0.599 nan 8.280 nan 0.000 0.452 67 Y N -0.649 119.671 120.300 0.033 0.000 2.576 67 Y HA 0.903 5.453 4.550 -0.000 0.000 0.346 67 Y C -0.726 175.168 175.900 -0.010 0.000 1.018 67 Y CA -1.262 56.798 58.100 -0.067 0.000 1.050 67 Y CB 2.287 40.649 38.460 -0.163 0.000 1.280 67 Y HN 0.482 nan 8.280 nan 0.000 0.474 68 T N 1.270 115.908 114.554 0.140 0.000 3.193 68 T HA 0.185 4.535 4.350 -0.000 0.000 0.332 68 T C -1.549 173.280 174.700 0.214 0.000 1.208 68 T CA -0.690 61.478 62.100 0.113 0.000 1.080 68 T CB 1.329 70.163 68.868 -0.056 0.000 1.180 68 T HN 0.923 nan 8.240 nan 0.000 0.469 69 E N 3.245 123.591 120.200 0.243 0.000 2.383 69 E HA 0.538 4.888 4.350 -0.000 0.000 0.264 69 E C -0.780 175.839 176.600 0.032 0.000 1.050 69 E CA -0.346 55.946 56.400 -0.180 0.000 0.896 69 E CB 0.427 29.937 29.700 -0.316 0.000 0.982 69 E HN 0.467 nan 8.360 nan 0.000 0.424 70 F N -0.388 119.354 119.950 -0.345 0.000 2.799 70 F HA 0.392 4.919 4.527 -0.000 0.000 0.316 70 F C -1.860 173.821 175.800 -0.198 0.000 1.155 70 F CA -1.210 56.640 58.000 -0.250 0.000 0.916 70 F CB 1.000 39.766 39.000 -0.391 0.000 1.294 70 F HN 0.170 nan 8.300 nan 0.000 0.447 71 T N 4.162 118.436 114.554 -0.467 0.000 2.864 71 T HA 0.528 4.878 4.350 -0.000 0.000 0.299 71 T C -2.811 171.624 174.700 -0.442 0.000 1.011 71 T CA -1.019 60.787 62.100 -0.491 0.000 0.975 71 T CB 1.625 70.374 68.868 -0.199 0.000 0.962 71 T HN 0.585 nan 8.240 nan 0.000 0.448 72 P HA 0.412 nan 4.420 nan 0.000 0.274 72 P C -0.728 176.609 177.300 0.063 0.000 1.246 72 P CA -0.318 62.737 63.100 -0.076 0.000 0.795 72 P CB 0.870 32.620 31.700 0.083 0.000 1.006 73 T N -2.933 111.727 114.554 0.175 0.000 3.041 73 T HA 0.176 4.526 4.350 -0.000 0.000 0.321 73 T C 0.807 175.567 174.700 0.100 0.000 1.184 73 T CA -0.693 61.467 62.100 0.101 0.000 1.050 73 T CB 1.360 70.275 68.868 0.079 0.000 1.159 73 T HN 0.233 nan 8.240 nan 0.000 0.469 74 E N 0.833 121.064 120.200 0.051 0.000 2.301 74 E HA -0.131 4.219 4.350 -0.000 0.000 0.202 74 E C 0.174 176.792 176.600 0.030 0.000 1.017 74 E CA 1.248 57.664 56.400 0.028 0.000 0.831 74 E CB 0.095 29.800 29.700 0.009 0.000 0.742 74 E HN 0.427 nan 8.360 nan 0.000 0.491 75 K N 1.171 121.594 120.400 0.038 0.000 2.723 75 K HA 0.250 4.570 4.320 -0.000 0.000 0.229 75 K C -1.465 175.148 176.600 0.021 0.000 1.022 75 K CA -0.299 56.003 56.287 0.025 0.000 1.045 75 K CB 1.062 33.568 32.500 0.010 0.000 1.227 75 K HN -0.166 nan 8.250 nan 0.000 0.516 76 D N 1.712 122.120 120.400 0.013 0.000 2.301 76 D HA 0.063 4.702 4.640 -0.000 0.000 0.203 76 D C -1.075 175.137 176.300 -0.146 0.000 1.300 76 D CA -0.223 53.733 54.000 -0.074 0.000 0.899 76 D CB 1.064 41.873 40.800 0.015 0.000 1.597 76 D HN 0.280 nan 8.370 nan 0.000 0.538 77 E N 1.857 121.934 120.200 -0.205 0.000 2.227 77 E HA 0.428 4.778 4.350 -0.000 0.000 0.282 77 E C -0.623 175.813 176.600 -0.274 0.000 1.015 77 E CA -0.552 55.778 56.400 -0.116 0.000 0.823 77 E CB 1.511 31.191 29.700 -0.033 0.000 1.081 77 E HN 0.263 nan 8.360 nan 0.000 0.396 78 Y N 0.856 121.320 120.300 0.273 0.000 2.446 78 Y HA 0.644 5.194 4.550 -0.000 0.000 0.345 78 Y C 0.150 176.158 175.900 0.179 0.000 0.984 78 Y CA -0.688 57.533 58.100 0.203 0.000 1.058 78 Y CB 2.150 40.722 38.460 0.188 0.000 1.220 78 Y HN 0.644 nan 8.280 nan 0.000 0.455 79 A N 0.908 123.873 122.820 0.242 0.000 2.583 79 A HA 0.769 5.089 4.320 -0.000 0.000 0.289 79 A C -1.716 175.917 177.584 0.082 0.000 1.151 79 A CA -0.748 51.384 52.037 0.158 0.000 0.695 79 A CB 1.231 20.297 19.000 0.109 0.000 1.290 79 A HN 0.822 nan 8.150 nan 0.000 0.419 80 c N 0.244 118.873 118.600 0.050 0.000 2.563 80 c HA 0.874 5.444 4.570 -0.000 0.000 0.314 80 c C -0.326 173.745 174.090 -0.032 0.000 1.199 80 c CA -0.496 55.827 56.329 -0.011 0.000 1.564 80 c CB 1.049 43.550 42.510 -0.014 0.000 2.173 80 c HN 0.903 nan 8.230 nan 0.000 0.485 81 R N 4.465 124.918 120.500 -0.077 0.000 2.409 81 R HA 0.738 5.078 4.340 -0.000 0.000 0.313 81 R C -1.748 174.471 176.300 -0.134 0.000 0.953 81 R CA -0.289 55.764 56.100 -0.079 0.000 0.849 81 R CB 1.490 31.753 30.300 -0.060 0.000 1.171 81 R HN 0.676 nan 8.270 nan 0.000 0.458 82 V N 3.958 123.801 119.914 -0.118 0.000 2.667 82 V HA 0.464 4.584 4.120 -0.000 0.000 0.308 82 V C -0.276 175.758 176.094 -0.099 0.000 1.048 82 V CA -0.892 61.315 62.300 -0.154 0.000 0.928 82 V CB 1.912 33.639 31.823 -0.159 0.000 1.004 82 V HN 0.827 nan 8.190 nan 0.000 0.444 83 N N 1.490 120.129 118.700 -0.101 0.000 2.310 83 N HA 0.479 5.219 4.740 -0.000 0.000 0.292 83 N C -1.735 173.779 175.510 0.006 0.000 1.049 83 N CA -0.499 52.523 53.050 -0.046 0.000 0.849 83 N CB 1.442 39.893 38.487 -0.060 0.000 1.532 83 N HN 0.910 nan 8.380 nan 0.000 0.479 84 H N 2.018 121.038 119.070 -0.083 0.000 3.079 84 H HA 0.077 4.633 4.556 -0.000 0.000 0.356 84 H C 0.973 176.291 175.328 -0.017 0.000 1.221 84 H CA -0.477 55.535 56.048 -0.061 0.000 1.185 84 H CB 1.810 31.534 29.762 -0.063 0.000 1.882 84 H HN 0.367 nan 8.280 nan 0.000 0.543 85 V N 1.476 121.199 119.914 -0.318 0.000 2.546 85 V HA -0.232 3.888 4.120 -0.000 0.000 0.254 85 V C 1.969 178.070 176.094 0.012 0.000 1.076 85 V CA 2.487 64.701 62.300 -0.142 0.000 1.087 85 V CB -1.617 30.100 31.823 -0.178 0.000 0.674 85 V HN 0.819 nan 8.190 nan 0.000 0.470 86 T N -1.597 113.056 114.554 0.165 0.000 3.035 86 T HA 0.140 4.490 4.350 -0.000 0.000 0.268 86 T C 0.735 175.504 174.700 0.115 0.000 1.109 86 T CA 0.474 62.682 62.100 0.180 0.000 1.119 86 T CB -0.646 68.384 68.868 0.270 0.000 0.900 86 T HN 0.482 nan 8.240 nan 0.000 0.503 87 L N 3.199 124.484 121.223 0.103 0.000 2.268 87 L HA 0.303 4.643 4.340 -0.000 0.000 0.289 87 L C 1.628 178.517 176.870 0.031 0.000 1.064 87 L CA -0.604 54.272 54.840 0.059 0.000 0.824 87 L CB 1.036 43.127 42.059 0.053 0.000 1.202 87 L HN 0.274 nan 8.230 nan 0.000 0.433 88 S N 1.841 117.557 115.700 0.025 0.000 2.488 88 S HA -0.150 4.320 4.470 -0.000 0.000 0.246 88 S C 0.562 175.167 174.600 0.007 0.000 0.992 88 S CA 0.634 58.842 58.200 0.014 0.000 0.963 88 S CB -0.082 63.127 63.200 0.014 0.000 0.754 88 S HN 0.717 nan 8.310 nan 0.000 0.519 89 Q N 0.387 120.192 119.800 0.008 0.000 2.541 89 Q HA 0.354 4.693 4.340 -0.000 0.000 0.259 89 Q C -3.066 172.934 176.000 -0.001 0.000 0.974 89 Q CA -1.454 54.350 55.803 0.001 0.000 0.955 89 Q CB 1.632 30.371 28.738 0.001 0.000 1.517 89 Q HN -0.006 nan 8.270 nan 0.000 0.412 90 P HA -0.122 nan 4.420 nan 0.000 0.261 90 P C -1.034 176.259 177.300 -0.011 0.000 1.158 90 P CA 0.458 63.548 63.100 -0.017 0.000 0.758 90 P CB 0.451 32.135 31.700 -0.025 0.000 0.763 91 K N 3.467 123.859 120.400 -0.014 0.000 2.185 91 K HA 0.504 4.824 4.320 -0.000 0.000 0.269 91 K C -0.326 176.268 176.600 -0.010 0.000 0.987 91 K CA -0.732 55.552 56.287 -0.006 0.000 0.865 91 K CB 0.624 33.123 32.500 -0.002 0.000 1.090 91 K HN 0.410 nan 8.250 nan 0.000 0.450 92 I N 3.721 124.293 120.570 0.003 0.000 2.530 92 I HA 0.336 4.506 4.170 -0.000 0.000 0.297 92 I C -0.906 175.229 176.117 0.029 0.000 1.011 92 I CA -1.227 60.079 61.300 0.009 0.000 1.107 92 I CB 2.150 40.157 38.000 0.013 0.000 1.285 92 I HN 0.233 nan 8.210 nan 0.000 0.436 93 V N 6.059 126.000 119.914 0.044 0.000 2.482 93 V HA 0.312 4.432 4.120 -0.000 0.000 0.295 93 V C 0.133 176.295 176.094 0.112 0.000 1.026 93 V CA -1.023 61.321 62.300 0.074 0.000 0.856 93 V CB 1.532 33.403 31.823 0.079 0.000 1.001 93 V HN 0.642 nan 8.190 nan 0.000 0.424 94 K N 2.043 122.519 120.400 0.127 0.000 2.143 94 K HA 0.185 4.505 4.320 -0.000 0.000 0.239 94 K C -0.592 176.179 176.600 0.286 0.000 1.048 94 K CA -0.425 55.972 56.287 0.182 0.000 0.867 94 K CB 1.037 33.620 32.500 0.138 0.000 1.088 94 K HN 0.645 nan 8.250 nan 0.000 0.510 95 W N 2.206 123.579 121.300 0.121 0.000 2.329 95 W HA 0.146 4.805 4.660 -0.001 0.000 0.312 95 W C -0.935 175.664 176.519 0.135 0.000 1.054 95 W CA -0.906 56.523 57.345 0.140 0.000 1.245 95 W CB 0.552 30.121 29.460 0.181 0.000 1.255 95 W HN 0.371 nan 8.180 nan 0.000 0.436 96 D N 5.759 126.149 120.400 -0.018 0.000 2.443 96 D HA 0.119 4.759 4.640 -0.000 0.000 0.221 96 D C 1.651 177.698 176.300 -0.421 0.000 1.097 96 D CA -0.380 53.498 54.000 -0.204 0.000 0.865 96 D CB 0.835 41.616 40.800 -0.031 0.000 1.034 96 D HN 0.662 nan 8.370 nan 0.000 0.511 97 R N 2.355 122.377 120.500 -0.795 0.000 2.332 97 R HA -0.163 4.177 4.340 -0.000 0.000 0.239 97 R C 0.275 176.470 176.300 -0.174 0.000 1.160 97 R CA 1.100 56.808 56.100 -0.654 0.000 1.020 97 R CB -0.087 29.822 30.300 -0.653 0.000 0.859 97 R HN 0.265 nan 8.270 nan 0.000 0.478 98 D N 0.830 121.157 120.400 -0.122 0.000 2.149 98 D HA -0.009 4.631 4.640 -0.000 0.000 0.201 98 D C 1.012 177.330 176.300 0.029 0.000 0.972 98 D CA 1.186 55.167 54.000 -0.030 0.000 0.835 98 D CB 0.035 40.817 40.800 -0.030 0.000 0.966 98 D HN 0.318 nan 8.370 nan 0.000 0.476 99 M N 0.000 119.632 119.600 0.053 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.364 55.300 0.107 0.000 0.988 99 M CB 0.000 32.656 32.600 0.093 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411