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 3kpo_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 0.000 176.315 176.300 0.024 0.000 1.140 0 M CA 0.000 55.306 55.300 0.011 0.000 0.988 0 M CB 0.000 32.606 32.600 0.011 0.000 1.302 1 I N 1.015 121.598 120.570 0.021 0.000 2.460 1 I HA 0.524 4.709 4.170 0.026 0.000 0.298 1 I C -1.049 175.116 176.117 0.079 0.000 0.989 1 I CA 0.183 61.502 61.300 0.031 0.000 1.173 1 I CB 1.909 39.908 38.000 -0.001 0.000 1.338 1 I HN 0.573 nan 8.210 nan 0.000 0.456 2 Q N 6.300 126.168 119.800 0.112 0.000 2.372 2 Q HA 0.615 4.970 4.340 0.026 0.000 0.273 2 Q C -1.183 174.934 176.000 0.195 0.000 1.078 2 Q CA -0.979 54.944 55.803 0.201 0.000 0.806 2 Q CB 2.774 31.630 28.738 0.196 0.000 1.332 2 Q HN 0.467 nan 8.270 nan 0.000 0.435 3 R N 0.633 121.292 120.500 0.266 0.000 2.599 3 R HA 0.458 4.814 4.340 0.026 0.000 0.295 3 R C -0.678 175.714 176.300 0.155 0.000 0.963 3 R CA -0.663 55.552 56.100 0.192 0.000 0.883 3 R CB 2.194 32.601 30.300 0.179 0.000 1.171 3 R HN 0.394 nan 8.270 nan 0.000 0.450 4 T N 4.325 118.930 114.554 0.086 0.000 2.817 4 T HA 0.265 4.630 4.350 0.026 0.000 0.293 4 T C -2.206 172.486 174.700 -0.013 0.000 0.964 4 T CA -1.836 60.265 62.100 0.002 0.000 1.085 4 T CB 0.759 69.651 68.868 0.039 0.000 0.921 4 T HN 0.305 nan 8.240 nan 0.000 0.502 5 P HA 0.130 nan 4.420 nan 0.000 0.265 5 P C -0.583 176.729 177.300 0.021 0.000 1.193 5 P CA -0.072 63.018 63.100 -0.017 0.000 0.765 5 P CB 0.480 32.015 31.700 -0.275 0.000 0.823 6 K N 2.973 123.420 120.400 0.079 0.000 2.218 6 K HA 0.463 4.799 4.320 0.026 0.000 0.276 6 K C 0.096 176.732 176.600 0.060 0.000 1.022 6 K CA -0.440 55.886 56.287 0.065 0.000 0.946 6 K CB 0.509 33.056 32.500 0.079 0.000 1.000 6 K HN 0.441 nan 8.250 nan 0.000 0.468 7 I N 2.449 123.062 120.570 0.072 0.000 2.498 7 I HA 0.217 4.403 4.170 0.026 0.000 0.290 7 I C -0.658 175.554 176.117 0.158 0.000 1.032 7 I CA -0.727 60.627 61.300 0.092 0.000 1.073 7 I CB 1.901 39.930 38.000 0.049 0.000 1.251 7 I HN 0.403 nan 8.210 nan 0.000 0.426 8 Q N 5.480 125.432 119.800 0.253 0.000 2.323 8 Q HA 0.615 4.970 4.340 0.026 0.000 0.271 8 Q C -1.388 174.867 176.000 0.424 0.000 1.048 8 Q CA -0.920 55.092 55.803 0.348 0.000 0.792 8 Q CB 3.502 32.473 28.738 0.389 0.000 1.280 8 Q HN 0.434 nan 8.270 nan 0.000 0.441 9 V N 2.769 122.909 119.914 0.376 0.000 2.417 9 V HA 0.674 4.809 4.120 0.026 0.000 0.291 9 V C -0.836 175.566 176.094 0.513 0.000 1.024 9 V CA -0.701 61.776 62.300 0.296 0.000 0.861 9 V CB -0.037 31.938 31.823 0.253 0.000 0.985 9 V HN 0.782 nan 8.190 nan 0.000 0.436 10 Y N 1.421 121.835 120.300 0.191 0.000 2.750 10 Y HA 0.787 5.351 4.550 0.023 0.000 0.335 10 Y C -0.352 175.549 175.900 0.002 0.000 1.252 10 Y CA -1.221 57.028 58.100 0.249 0.000 1.064 10 Y CB 0.964 39.546 38.460 0.205 0.000 1.321 10 Y HN 0.586 nan 8.280 nan 0.000 0.451 11 S N 0.563 116.418 115.700 0.258 0.000 2.593 11 S HA 0.461 4.946 4.470 0.026 0.000 0.297 11 S C 0.671 175.393 174.600 0.203 0.000 1.112 11 S CA -0.663 57.608 58.200 0.118 0.000 1.043 11 S CB 2.252 65.604 63.200 0.253 0.000 1.054 11 S HN 1.005 nan 8.310 nan 0.000 0.516 12 R N 0.533 121.082 120.500 0.082 0.000 2.096 12 R HA -0.059 4.297 4.340 0.026 0.000 0.235 12 R C 0.027 176.184 176.300 -0.239 0.000 1.127 12 R CA 1.267 57.299 56.100 -0.113 0.000 0.968 12 R CB -0.119 30.018 30.300 -0.270 0.000 0.861 12 R HN 0.761 nan 8.270 nan 0.000 0.440 13 H N -0.762 118.407 119.070 0.165 0.000 2.731 13 H HA 0.350 4.922 4.556 0.027 0.000 0.368 13 H C -2.371 173.050 175.328 0.156 0.000 1.168 13 H CA -2.843 53.282 56.048 0.128 0.000 1.181 13 H CB 1.364 31.184 29.762 0.097 0.000 1.743 13 H HN -0.013 nan 8.280 nan 0.000 0.547 14 P HA 0.008 nan 4.420 nan 0.000 0.264 14 P C -0.500 176.934 177.300 0.222 0.000 1.183 14 P CA 0.081 63.312 63.100 0.218 0.000 0.763 14 P CB 0.312 32.102 31.700 0.149 0.000 0.807 15 A N 3.127 126.118 122.820 0.286 0.000 2.477 15 A HA 0.228 4.564 4.320 0.026 0.000 0.246 15 A C 0.276 177.958 177.584 0.162 0.000 1.078 15 A CA 0.252 52.463 52.037 0.290 0.000 0.770 15 A CB -0.295 19.042 19.000 0.563 0.000 1.011 15 A HN 0.614 nan 8.150 nan 0.000 0.494 16 E N 2.696 122.948 120.200 0.088 0.000 2.361 16 E HA 0.160 4.526 4.350 0.026 0.000 0.270 16 E C -1.131 175.476 176.600 0.012 0.000 0.911 16 E CA -0.791 55.638 56.400 0.047 0.000 0.818 16 E CB 0.525 30.239 29.700 0.024 0.000 1.332 16 E HN 0.728 nan 8.360 nan 0.000 0.402 17 N N 2.549 121.271 118.700 0.036 0.000 2.294 17 N HA 0.028 4.783 4.740 0.026 0.000 0.263 17 N C 1.015 176.520 175.510 -0.008 0.000 1.281 17 N CA 1.833 54.898 53.050 0.025 0.000 0.846 17 N CB 0.833 39.347 38.487 0.047 0.000 1.061 17 N HN 0.920 nan 8.380 nan 0.000 0.478 18 G N 0.609 109.390 108.800 -0.031 0.000 2.179 18 G HA2 -0.326 3.650 3.960 0.026 0.000 0.260 18 G HA3 -0.326 3.650 3.960 0.026 0.000 0.260 18 G C 0.177 175.036 174.900 -0.067 0.000 0.977 18 G CA 0.787 45.862 45.100 -0.041 0.000 0.641 18 G HN 0.709 nan 8.290 nan 0.000 0.533 19 K N 1.158 121.503 120.400 -0.092 0.000 2.265 19 K HA 0.669 5.005 4.320 0.026 0.000 0.267 19 K C 0.390 176.888 176.600 -0.170 0.000 0.994 19 K CA -0.016 56.211 56.287 -0.099 0.000 0.860 19 K CB 1.310 33.771 32.500 -0.065 0.000 1.099 19 K HN 0.140 nan 8.250 nan 0.000 0.448 20 S N 3.852 119.462 115.700 -0.150 0.000 2.549 20 S HA 0.227 4.713 4.470 0.026 0.000 0.283 20 S C -0.431 174.079 174.600 -0.149 0.000 1.320 20 S CA -0.217 57.868 58.200 -0.191 0.000 1.058 20 S CB -0.008 63.113 63.200 -0.133 0.000 0.882 20 S HN 0.811 nan 8.310 nan 0.000 0.498 21 N N 1.632 120.195 118.700 -0.229 0.000 3.243 21 N HA 0.473 5.229 4.740 0.026 0.000 0.280 21 N C -2.122 173.379 175.510 -0.015 0.000 1.545 21 N CA -0.611 52.423 53.050 -0.026 0.000 0.854 21 N CB 0.711 39.083 38.487 -0.192 0.000 1.612 21 N HN 0.468 nan 8.380 nan 0.000 0.577 22 F N 0.964 121.024 119.950 0.184 0.000 2.493 22 F HA 0.488 5.030 4.527 0.025 0.000 0.329 22 F C 0.051 175.855 175.800 0.006 0.000 1.126 22 F CA -0.720 57.369 58.000 0.148 0.000 0.937 22 F CB 1.457 40.471 39.000 0.024 0.000 1.146 22 F HN 0.229 nan 8.300 nan 0.000 0.442 23 L N 5.087 126.170 121.223 -0.233 0.000 2.290 23 L HA 0.452 4.807 4.340 0.026 0.000 0.284 23 L C -0.760 175.894 176.870 -0.359 0.000 1.078 23 L CA 0.043 54.396 54.840 -0.810 0.000 0.815 23 L CB 0.081 41.269 42.059 -1.452 0.000 1.162 23 L HN 0.477 nan 8.230 nan 0.000 0.435 24 N N 3.321 121.744 118.700 -0.462 0.000 2.269 24 N HA 0.432 5.187 4.740 0.026 0.000 0.304 24 N C -1.565 173.705 175.510 -0.400 0.000 1.072 24 N CA -0.350 52.454 53.050 -0.410 0.000 0.802 24 N CB 1.938 39.923 38.487 -0.837 0.000 1.348 24 N HN 0.585 nan 8.380 nan 0.000 0.484 25 c N 2.927 121.476 118.600 -0.085 0.000 2.346 25 c HA 0.451 5.036 4.570 0.026 0.000 0.326 25 c C -1.125 173.138 174.090 0.288 0.000 1.224 25 c CA -0.708 55.661 56.329 0.067 0.000 1.408 25 c CB -1.081 41.453 42.510 0.041 0.000 2.089 25 c HN 0.678 nan 8.230 nan 0.000 0.456 26 Y N 6.868 127.312 120.300 0.240 0.000 2.369 26 Y HA 0.570 5.138 4.550 0.031 0.000 0.337 26 Y C -0.039 176.037 175.900 0.293 0.000 0.961 26 Y CA -0.633 57.664 58.100 0.329 0.000 1.186 26 Y CB 1.090 39.808 38.460 0.430 0.000 1.139 26 Y HN 0.656 nan 8.280 nan 0.000 0.494 27 V N 3.533 123.447 119.914 -0.000 0.000 2.472 27 V HA 0.928 5.064 4.120 0.026 0.000 0.290 27 V C -0.343 175.752 176.094 0.001 0.000 1.037 27 V CA -0.236 62.066 62.300 0.003 0.000 0.908 27 V CB 0.850 32.664 31.823 -0.016 0.000 0.985 27 V HN 0.827 nan 8.190 nan 0.000 0.454 28 S N 1.480 117.238 115.700 0.096 0.000 2.625 28 S HA 0.812 5.297 4.470 0.026 0.000 0.271 28 S C 0.558 175.280 174.600 0.204 0.000 1.161 28 S CA 0.028 58.278 58.200 0.083 0.000 0.820 28 S CB 1.176 64.244 63.200 -0.220 0.000 1.137 28 S HN 2.627 nan 8.310 nan 0.000 0.470 29 G N 0.348 109.205 108.800 0.096 0.000 2.153 29 G HA2 -0.190 3.786 3.960 0.026 0.000 0.252 29 G HA3 -0.190 3.786 3.960 0.026 0.000 0.252 29 G C -0.218 174.770 174.900 0.147 0.000 0.994 29 G CA 0.655 45.813 45.100 0.097 0.000 0.698 29 G HN 1.709 nan 8.290 nan 0.000 0.521 30 F N -0.780 119.239 119.950 0.115 0.000 2.483 30 F HA 0.910 5.451 4.527 0.025 0.000 0.329 30 F C 0.037 176.048 175.800 0.352 0.000 1.064 30 F CA -1.775 56.272 58.000 0.078 0.000 0.986 30 F CB 1.518 40.400 39.000 -0.198 0.000 1.218 30 F HN 0.179 nan 8.300 nan 0.000 0.484 31 H N 1.646 120.997 119.070 0.468 0.000 3.129 31 H HA 0.301 4.870 4.556 0.022 0.000 0.342 31 H C -3.012 172.611 175.328 0.492 0.000 1.092 31 H CA -1.450 54.896 56.048 0.497 0.000 1.310 31 H CB 3.069 32.995 29.762 0.273 0.000 1.932 31 H HN 0.469 nan 8.280 nan 0.000 0.507 32 P HA 0.015 nan 4.420 nan 0.000 0.288 32 P C 0.641 178.003 177.300 0.103 0.000 1.291 32 P CA 0.016 63.157 63.100 0.069 0.000 0.766 32 P CB 0.872 32.585 31.700 0.022 0.000 1.242 33 S N -2.608 112.898 115.700 -0.323 0.000 2.446 33 S HA -0.003 4.483 4.470 0.026 0.000 0.225 33 S C 0.515 175.086 174.600 -0.049 0.000 1.016 33 S CA 0.210 58.078 58.200 -0.554 0.000 0.943 33 S CB -0.887 61.558 63.200 -1.257 0.000 0.786 33 S HN 0.318 nan 8.310 nan 0.000 0.508 34 D N 1.717 122.063 120.400 -0.090 0.000 2.487 34 D HA 0.415 5.071 4.640 0.026 0.000 0.243 34 D C -0.468 175.802 176.300 -0.049 0.000 1.154 34 D CA 0.700 54.652 54.000 -0.079 0.000 0.876 34 D CB 0.491 41.220 40.800 -0.119 0.000 1.161 34 D HN 0.397 nan 8.370 nan 0.000 0.478 35 I N 0.967 121.491 120.570 -0.077 0.000 2.908 35 I HA 0.172 4.357 4.170 0.026 0.000 0.300 35 I C -1.286 174.737 176.117 -0.156 0.000 1.385 35 I CA -0.663 60.549 61.300 -0.146 0.000 1.004 35 I CB 1.838 39.609 38.000 -0.381 0.000 1.309 35 I HN 0.142 nan 8.210 nan 0.000 0.449 36 E N 5.789 125.876 120.200 -0.188 0.000 2.191 36 E HA 0.557 4.923 4.350 0.026 0.000 0.263 36 E C -1.557 174.863 176.600 -0.302 0.000 0.881 36 E CA -0.721 55.559 56.400 -0.200 0.000 0.757 36 E CB 2.871 32.489 29.700 -0.137 0.000 1.147 36 E HN 0.226 nan 8.360 nan 0.000 0.414 37 V N 3.379 123.012 119.914 -0.469 0.000 2.525 37 V HA 0.274 4.410 4.120 0.026 0.000 0.299 37 V C -0.688 175.122 176.094 -0.474 0.000 1.034 37 V CA -0.891 61.044 62.300 -0.607 0.000 0.863 37 V CB 1.992 33.105 31.823 -1.184 0.000 0.999 37 V HN 0.646 nan 8.190 nan 0.000 0.423 38 D N 4.169 124.408 120.400 -0.268 0.000 2.248 38 D HA 0.583 5.239 4.640 0.026 0.000 0.246 38 D C -0.626 175.606 176.300 -0.113 0.000 1.027 38 D CA -0.323 53.586 54.000 -0.153 0.000 0.853 38 D CB 2.946 43.690 40.800 -0.094 0.000 1.243 38 D HN 0.303 nan 8.370 nan 0.000 0.462 39 L N 1.929 123.114 121.223 -0.063 0.000 2.289 39 L HA 0.446 4.802 4.340 0.026 0.000 0.285 39 L C -0.177 176.692 176.870 -0.002 0.000 1.049 39 L CA -0.634 54.185 54.840 -0.035 0.000 0.804 39 L CB 0.977 43.011 42.059 -0.041 0.000 1.195 39 L HN 0.118 nan 8.230 nan 0.000 0.428 40 L N 3.682 124.918 121.223 0.022 0.000 2.334 40 L HA 0.567 4.922 4.340 0.026 0.000 0.276 40 L C -0.334 176.559 176.870 0.037 0.000 1.014 40 L CA -0.691 54.161 54.840 0.020 0.000 0.815 40 L CB 2.030 44.089 42.059 0.001 0.000 1.268 40 L HN 0.516 nan 8.230 nan 0.000 0.428 41 K N 2.961 123.340 120.400 -0.034 0.000 2.450 41 K HA 0.279 4.615 4.320 0.026 0.000 0.257 41 K C -0.489 175.997 176.600 -0.188 0.000 0.953 41 K CA -0.531 55.632 56.287 -0.207 0.000 0.844 41 K CB 0.769 33.221 32.500 -0.079 0.000 1.103 41 K HN 0.617 nan 8.250 nan 0.000 0.429 42 N N 3.470 122.023 118.700 -0.246 0.000 2.699 42 N HA -0.238 4.517 4.740 0.026 0.000 0.256 42 N C 0.542 176.007 175.510 -0.075 0.000 0.993 42 N CA 1.560 54.529 53.050 -0.134 0.000 0.759 42 N CB -0.998 37.421 38.487 -0.113 0.000 0.906 42 N HN 1.133 nan 8.380 nan 0.000 0.541 43 G N -1.160 107.605 108.800 -0.058 0.000 2.225 43 G HA2 -0.307 3.668 3.960 0.026 0.000 0.254 43 G HA3 -0.307 3.668 3.960 0.026 0.000 0.254 43 G C -0.241 174.643 174.900 -0.028 0.000 0.988 43 G CA 0.642 45.722 45.100 -0.033 0.000 0.625 43 G HN 0.496 nan 8.290 nan 0.000 0.527 44 E N 0.300 120.480 120.200 -0.033 0.000 2.183 44 E HA 0.410 4.776 4.350 0.026 0.000 0.271 44 E C 0.202 176.793 176.600 -0.014 0.000 0.919 44 E CA -1.030 55.356 56.400 -0.022 0.000 0.781 44 E CB 1.585 31.272 29.700 -0.021 0.000 1.140 44 E HN 0.383 nan 8.360 nan 0.000 0.402 45 R N 3.008 123.500 120.500 -0.012 0.000 2.473 45 R HA 0.053 4.409 4.340 0.026 0.000 0.315 45 R C 0.048 176.349 176.300 0.003 0.000 0.972 45 R CA 0.017 56.111 56.100 -0.009 0.000 1.047 45 R CB -0.136 30.155 30.300 -0.014 0.000 0.932 45 R HN 0.482 nan 8.270 nan 0.000 0.411 46 I N 4.344 124.921 120.570 0.012 0.000 2.588 46 I HA -0.032 4.153 4.170 0.026 0.000 0.283 46 I C 0.686 176.811 176.117 0.014 0.000 1.119 46 I CA 0.505 61.819 61.300 0.023 0.000 1.419 46 I CB 0.821 38.844 38.000 0.038 0.000 1.394 46 I HN 0.539 nan 8.210 nan 0.000 0.562 47 E N 5.789 125.997 120.200 0.015 0.000 2.313 47 E HA 0.216 4.582 4.350 0.026 0.000 0.272 47 E C 0.053 176.658 176.600 0.010 0.000 1.038 47 E CA -0.553 55.854 56.400 0.011 0.000 0.863 47 E CB 0.801 30.507 29.700 0.010 0.000 1.060 47 E HN 0.394 nan 8.360 nan 0.000 0.402 48 K N -0.546 119.860 120.400 0.010 0.000 3.500 48 K HA -0.170 4.165 4.320 0.026 0.000 0.313 48 K C -0.380 176.210 176.600 -0.017 0.000 1.338 48 K CA 0.196 56.484 56.287 0.001 0.000 0.963 48 K CB -1.465 31.036 32.500 0.001 0.000 1.267 48 K HN 0.315 nan 8.250 nan 0.000 0.448 49 V N 2.111 122.020 119.914 -0.007 0.000 2.780 49 V HA -0.196 3.940 4.120 0.026 0.000 0.301 49 V C 1.107 177.141 176.094 -0.099 0.000 1.168 49 V CA 1.208 63.490 62.300 -0.030 0.000 1.305 49 V CB 0.242 32.096 31.823 0.051 0.000 0.858 49 V HN 0.143 nan 8.190 nan 0.000 0.502 50 E N 3.450 123.430 120.200 -0.366 0.000 2.243 50 E HA 0.714 5.080 4.350 0.026 0.000 0.260 50 E C -0.858 175.339 176.600 -0.671 0.000 0.985 50 E CA -0.749 55.318 56.400 -0.555 0.000 0.858 50 E CB 1.989 31.275 29.700 -0.689 0.000 1.210 50 E HN 1.000 nan 8.360 nan 0.000 0.411 51 H N -2.676 116.071 119.070 -0.539 0.000 3.016 51 H HA 0.378 4.952 4.556 0.029 0.000 0.362 51 H C -0.825 174.442 175.328 -0.102 0.000 1.233 51 H CA -1.038 54.729 56.048 -0.468 0.000 1.124 51 H CB 0.875 29.978 29.762 -1.098 0.000 1.850 51 H HN 0.428 nan 8.280 nan 0.000 0.549 52 S N 0.917 116.691 115.700 0.123 0.000 2.600 52 S HA 0.111 4.596 4.470 0.026 0.000 0.265 52 S C -0.294 174.366 174.600 0.099 0.000 1.325 52 S CA -0.705 57.572 58.200 0.129 0.000 1.002 52 S CB 0.453 63.776 63.200 0.204 0.000 0.921 52 S HN 0.678 nan 8.310 nan 0.000 0.554 53 D N 0.920 121.354 120.400 0.057 0.000 2.345 53 D HA 0.157 4.813 4.640 0.026 0.000 0.247 53 D C 0.096 176.427 176.300 0.053 0.000 1.108 53 D CA -0.391 53.638 54.000 0.048 0.000 0.894 53 D CB 0.662 41.471 40.800 0.016 0.000 1.203 53 D HN 0.483 nan 8.370 nan 0.000 0.430 54 L N 2.207 123.472 121.223 0.070 0.000 2.628 54 L HA -0.031 4.325 4.340 0.026 0.000 0.274 54 L C -0.370 176.509 176.870 0.014 0.000 1.209 54 L CA 0.942 55.819 54.840 0.063 0.000 0.930 54 L CB -0.204 41.901 42.059 0.077 0.000 1.183 54 L HN 0.250 nan 8.230 nan 0.000 0.492 55 S N 4.497 120.102 115.700 -0.158 0.000 2.661 55 S HA 0.851 5.336 4.470 0.026 0.000 0.285 55 S C -0.923 173.408 174.600 -0.449 0.000 1.138 55 S CA -0.480 57.470 58.200 -0.417 0.000 0.855 55 S CB 1.732 64.520 63.200 -0.685 0.000 1.136 55 S HN 0.530 nan 8.310 nan 0.000 0.484 56 F N -1.417 118.318 119.950 -0.358 0.000 2.662 56 F HA 0.861 5.404 4.527 0.026 0.000 0.312 56 F C -0.304 175.516 175.800 0.033 0.000 1.113 56 F CA -0.984 56.872 58.000 -0.240 0.000 0.951 56 F CB 0.733 39.486 39.000 -0.411 0.000 1.344 56 F HN 0.446 nan 8.300 nan 0.000 0.462 57 S N 0.366 116.253 115.700 0.312 0.000 2.713 57 S HA 0.328 4.814 4.470 0.026 0.000 0.277 57 S C 0.813 175.421 174.600 0.013 0.000 1.168 57 S CA -0.957 57.340 58.200 0.161 0.000 0.994 57 S CB 1.288 64.558 63.200 0.116 0.000 1.054 57 S HN 0.691 nan 8.310 nan 0.000 0.555 58 K N 1.049 121.379 120.400 -0.116 0.000 2.147 58 K HA -0.134 4.202 4.320 0.026 0.000 0.205 58 K C 1.039 177.361 176.600 -0.462 0.000 1.049 58 K CA 1.526 57.634 56.287 -0.298 0.000 0.936 58 K CB -0.331 32.046 32.500 -0.204 0.000 0.722 58 K HN 0.650 nan 8.250 nan 0.000 0.446 59 D N -0.926 119.327 120.400 -0.245 0.000 2.363 59 D HA -0.166 4.489 4.640 0.026 0.000 0.226 59 D C -0.099 176.170 176.300 -0.052 0.000 1.020 59 D CA 0.116 54.017 54.000 -0.165 0.000 0.892 59 D CB -0.438 40.341 40.800 -0.036 0.000 0.900 59 D HN 0.430 nan 8.370 nan 0.000 0.531 60 W N -0.065 121.200 121.300 -0.058 0.000 1.828 60 W HA -0.272 4.402 4.660 0.022 0.000 0.253 60 W C 0.220 176.515 176.519 -0.374 0.000 1.019 60 W CA 0.391 57.570 57.345 -0.277 0.000 0.447 60 W CB -2.556 26.691 29.460 -0.355 0.000 2.033 60 W HN 0.198 nan 8.180 nan 0.000 1.268 61 S N 0.605 116.292 115.700 -0.021 0.000 2.565 61 S HA 0.644 5.130 4.470 0.026 0.000 0.274 61 S C -0.143 174.330 174.600 -0.213 0.000 1.309 61 S CA -0.708 57.449 58.200 -0.072 0.000 1.043 61 S CB 0.937 64.152 63.200 0.026 0.000 0.939 61 S HN 0.067 nan 8.310 nan 0.000 0.504 62 F N 1.668 121.430 119.950 -0.314 0.000 2.378 62 F HA 0.569 5.109 4.527 0.021 0.000 0.319 62 F C 0.264 175.684 175.800 -0.634 0.000 1.155 62 F CA -0.450 57.226 58.000 -0.540 0.000 1.157 62 F CB 0.688 39.188 39.000 -0.832 0.000 1.252 62 F HN 0.782 nan 8.300 nan 0.000 0.550 63 Y N -0.803 119.432 120.300 -0.108 0.000 2.552 63 Y HA 0.803 5.367 4.550 0.023 0.000 0.337 63 Y C -2.165 173.875 175.900 0.233 0.000 1.094 63 Y CA -1.946 56.162 58.100 0.013 0.000 1.028 63 Y CB 0.985 39.442 38.460 -0.004 0.000 1.321 63 Y HN 0.467 nan 8.280 nan 0.000 0.456 64 L N 3.418 124.939 121.223 0.497 0.000 2.466 64 L HA 0.553 4.908 4.340 0.026 0.000 0.258 64 L C -1.657 175.533 176.870 0.534 0.000 0.973 64 L CA -1.053 54.064 54.840 0.460 0.000 0.826 64 L CB 2.535 44.849 42.059 0.425 0.000 1.372 64 L HN 0.725 nan 8.230 nan 0.000 0.409 65 L N 2.080 123.603 121.223 0.499 0.000 2.287 65 L HA 0.549 4.904 4.340 0.026 0.000 0.287 65 L C -1.312 175.785 176.870 0.378 0.000 1.022 65 L CA 0.036 55.184 54.840 0.513 0.000 0.814 65 L CB 0.821 43.137 42.059 0.428 0.000 1.217 65 L HN 0.260 nan 8.230 nan 0.000 0.420 66 Y N 5.348 125.817 120.300 0.281 0.000 2.387 66 Y HA 0.624 5.191 4.550 0.030 0.000 0.336 66 Y C -0.629 175.377 175.900 0.176 0.000 1.067 66 Y CA -0.319 57.881 58.100 0.166 0.000 1.114 66 Y CB 1.483 39.972 38.460 0.048 0.000 1.208 66 Y HN 0.576 nan 8.280 nan 0.000 0.458 67 Y N -0.937 119.459 120.300 0.159 0.000 2.558 67 Y HA 0.756 5.321 4.550 0.025 0.000 0.333 67 Y C -1.062 174.919 175.900 0.136 0.000 1.125 67 Y CA -1.108 57.053 58.100 0.102 0.000 1.039 67 Y CB 1.836 40.347 38.460 0.084 0.000 1.331 67 Y HN 0.545 nan 8.280 nan 0.000 0.456 68 T N 1.442 116.145 114.554 0.249 0.000 2.889 68 T HA 0.302 4.668 4.350 0.026 0.000 0.315 68 T C -1.491 173.204 174.700 -0.009 0.000 1.291 68 T CA -0.755 61.411 62.100 0.110 0.000 1.028 68 T CB 1.569 70.428 68.868 -0.014 0.000 1.235 68 T HN 0.800 nan 8.240 nan 0.000 0.491 69 E N 1.981 122.037 120.200 -0.239 0.000 2.383 69 E HA 0.492 4.858 4.350 0.026 0.000 0.264 69 E C -0.761 175.746 176.600 -0.155 0.000 1.050 69 E CA -0.119 55.937 56.400 -0.573 0.000 0.896 69 E CB 0.631 30.028 29.700 -0.504 0.000 0.982 69 E HN 0.440 nan 8.360 nan 0.000 0.424 70 F N -1.429 118.257 119.950 -0.439 0.000 2.693 70 F HA 0.402 4.947 4.527 0.029 0.000 0.309 70 F C -1.292 174.348 175.800 -0.268 0.000 1.129 70 F CA -1.101 56.699 58.000 -0.334 0.000 0.948 70 F CB 1.367 40.069 39.000 -0.498 0.000 1.315 70 F HN 0.075 nan 8.300 nan 0.000 0.447 71 T N 4.772 119.074 114.554 -0.421 0.000 2.912 71 T HA 0.437 4.802 4.350 0.026 0.000 0.326 71 T C -2.782 171.676 174.700 -0.404 0.000 1.080 71 T CA -1.144 60.692 62.100 -0.440 0.000 1.000 71 T CB 0.998 69.760 68.868 -0.176 0.000 1.008 71 T HN 0.453 nan 8.240 nan 0.000 0.473 72 P HA 0.253 nan 4.420 nan 0.000 0.269 72 P C -0.156 177.183 177.300 0.065 0.000 1.209 72 P CA -0.109 62.881 63.100 -0.183 0.000 0.776 72 P CB 0.739 32.345 31.700 -0.156 0.000 0.876 73 T N -2.309 112.385 114.554 0.234 0.000 2.804 73 T HA 0.281 4.647 4.350 0.026 0.000 0.290 73 T C 0.993 175.801 174.700 0.181 0.000 1.099 73 T CA -0.477 61.720 62.100 0.161 0.000 1.011 73 T CB 1.593 70.540 68.868 0.131 0.000 1.291 73 T HN 0.251 nan 8.240 nan 0.000 0.523 74 E N 0.505 120.774 120.200 0.114 0.000 2.077 74 E HA -0.053 4.312 4.350 0.026 0.000 0.193 74 E C 1.507 178.164 176.600 0.094 0.000 0.989 74 E CA 1.562 58.017 56.400 0.092 0.000 0.800 74 E CB -0.055 29.680 29.700 0.057 0.000 0.746 74 E HN 0.523 nan 8.360 nan 0.000 0.452 75 K N 0.309 120.761 120.400 0.088 0.000 2.367 75 K HA 0.116 4.451 4.320 0.026 0.000 0.195 75 K C -0.334 176.301 176.600 0.058 0.000 1.060 75 K CA 0.036 56.360 56.287 0.062 0.000 1.022 75 K CB 0.216 32.739 32.500 0.038 0.000 0.894 75 K HN 0.098 nan 8.250 nan 0.000 0.540 76 D N 3.322 123.772 120.400 0.085 0.000 2.363 76 D HA 0.019 4.674 4.640 0.026 0.000 0.263 76 D C -0.052 176.238 176.300 -0.018 0.000 1.258 76 D CA 0.534 54.535 54.000 0.001 0.000 0.907 76 D CB 0.495 41.328 40.800 0.055 0.000 1.107 76 D HN 0.080 nan 8.370 nan 0.000 0.495 77 E N 1.724 121.850 120.200 -0.124 0.000 2.331 77 E HA 0.281 4.646 4.350 0.026 0.000 0.272 77 E C -0.620 175.829 176.600 -0.252 0.000 1.036 77 E CA -0.286 56.088 56.400 -0.043 0.000 0.864 77 E CB 0.901 30.589 29.700 -0.021 0.000 1.035 77 E HN 0.351 nan 8.360 nan 0.000 0.408 78 Y N 0.107 120.554 120.300 0.245 0.000 2.512 78 Y HA 0.637 5.202 4.550 0.024 0.000 0.348 78 Y C -0.054 175.945 175.900 0.164 0.000 0.990 78 Y CA -0.743 57.465 58.100 0.180 0.000 1.033 78 Y CB 2.295 40.845 38.460 0.151 0.000 1.259 78 Y HN 0.604 nan 8.280 nan 0.000 0.461 79 A N 0.754 123.708 122.820 0.222 0.000 2.609 79 A HA 0.698 5.034 4.320 0.026 0.000 0.291 79 A C -1.782 175.842 177.584 0.067 0.000 1.096 79 A CA -0.746 51.374 52.037 0.139 0.000 0.684 79 A CB 1.142 20.192 19.000 0.083 0.000 1.282 79 A HN 0.832 nan 8.150 nan 0.000 0.412 80 c N 0.581 119.208 118.600 0.044 0.000 2.411 80 c HA 0.861 5.447 4.570 0.026 0.000 0.330 80 c C 0.075 174.149 174.090 -0.025 0.000 1.224 80 c CA -0.434 55.889 56.329 -0.010 0.000 1.770 80 c CB 0.587 43.094 42.510 -0.004 0.000 2.297 80 c HN 0.885 nan 8.230 nan 0.000 0.507 81 R N 4.267 124.727 120.500 -0.066 0.000 2.480 81 R HA 0.764 5.120 4.340 0.026 0.000 0.306 81 R C -1.903 174.327 176.300 -0.117 0.000 0.958 81 R CA -0.345 55.713 56.100 -0.070 0.000 0.861 81 R CB 1.489 31.755 30.300 -0.057 0.000 1.171 81 R HN 0.640 nan 8.270 nan 0.000 0.445 82 V N 4.188 124.039 119.914 -0.105 0.000 2.588 82 V HA 0.436 4.572 4.120 0.026 0.000 0.304 82 V C -0.732 175.301 176.094 -0.102 0.000 1.042 82 V CA -0.943 61.273 62.300 -0.141 0.000 0.877 82 V CB 1.854 33.590 31.823 -0.145 0.000 0.996 82 V HN 0.741 nan 8.190 nan 0.000 0.425 83 N N 2.185 120.820 118.700 -0.109 0.000 2.240 83 N HA 0.576 5.332 4.740 0.026 0.000 0.302 83 N C -1.388 174.107 175.510 -0.025 0.000 1.106 83 N CA -0.459 52.555 53.050 -0.060 0.000 0.778 83 N CB 1.938 40.387 38.487 -0.063 0.000 1.431 83 N HN 0.907 nan 8.380 nan 0.000 0.479 84 H N 1.580 120.581 119.070 -0.116 0.000 3.068 84 H HA 0.153 4.717 4.556 0.013 0.000 0.342 84 H C 0.066 175.363 175.328 -0.052 0.000 1.284 84 H CA -0.462 55.520 56.048 -0.110 0.000 1.181 84 H CB 1.552 31.231 29.762 -0.138 0.000 1.898 84 H HN 0.279 nan 8.280 nan 0.000 0.540 85 V N 3.072 122.721 119.914 -0.442 0.000 2.370 85 V HA -0.274 3.861 4.120 0.026 0.000 0.252 85 V C 2.246 178.332 176.094 -0.015 0.000 1.068 85 V CA 3.355 65.525 62.300 -0.217 0.000 1.061 85 V CB -0.673 30.997 31.823 -0.255 0.000 0.656 85 V HN 0.927 nan 8.190 nan 0.000 0.455 86 T N -1.887 112.778 114.554 0.185 0.000 3.007 86 T HA 0.028 4.394 4.350 0.026 0.000 0.270 86 T C 0.573 175.342 174.700 0.116 0.000 1.107 86 T CA 0.595 62.816 62.100 0.202 0.000 1.118 86 T CB -0.491 68.550 68.868 0.287 0.000 0.889 86 T HN 0.399 nan 8.240 nan 0.000 0.506 87 L N 2.263 123.544 121.223 0.098 0.000 2.296 87 L HA 0.429 4.785 4.340 0.026 0.000 0.286 87 L C 1.577 178.461 176.870 0.023 0.000 1.023 87 L CA -0.633 54.237 54.840 0.050 0.000 0.812 87 L CB 1.799 43.882 42.059 0.039 0.000 1.223 87 L HN 0.115 nan 8.230 nan 0.000 0.421 88 S N 1.379 117.088 115.700 0.016 0.000 2.406 88 S HA -0.002 4.484 4.470 0.026 0.000 0.228 88 S C 0.626 175.225 174.600 -0.001 0.000 1.020 88 S CA 0.426 58.630 58.200 0.006 0.000 0.965 88 S CB -0.012 63.192 63.200 0.007 0.000 0.798 88 S HN 0.710 nan 8.310 nan 0.000 0.488 89 Q N 1.013 120.812 119.800 -0.001 0.000 2.413 89 Q HA 0.503 4.858 4.340 0.026 0.000 0.276 89 Q C -3.043 172.950 176.000 -0.011 0.000 1.099 89 Q CA -2.801 52.998 55.803 -0.007 0.000 0.814 89 Q CB 1.791 30.526 28.738 -0.005 0.000 1.379 89 Q HN 0.098 nan 8.270 nan 0.000 0.436 90 P HA -0.059 nan 4.420 nan 0.000 0.264 90 P C -1.019 176.268 177.300 -0.021 0.000 1.183 90 P CA 0.190 63.273 63.100 -0.028 0.000 0.763 90 P CB 0.426 32.105 31.700 -0.034 0.000 0.807 91 K N 3.909 124.294 120.400 -0.026 0.000 2.213 91 K HA 0.439 4.775 4.320 0.026 0.000 0.270 91 K C -0.841 175.748 176.600 -0.017 0.000 1.002 91 K CA -0.267 56.011 56.287 -0.016 0.000 0.868 91 K CB 0.070 32.562 32.500 -0.013 0.000 1.093 91 K HN 0.310 nan 8.250 nan 0.000 0.454 92 I N 4.408 124.975 120.570 -0.005 0.000 2.359 92 I HA 0.350 4.536 4.170 0.026 0.000 0.294 92 I C -0.826 175.303 176.117 0.021 0.000 0.987 92 I CA -1.121 60.181 61.300 0.004 0.000 1.225 92 I CB 1.832 39.834 38.000 0.005 0.000 1.366 92 I HN 0.228 nan 8.210 nan 0.000 0.466 93 V N 6.075 126.010 119.914 0.036 0.000 2.525 93 V HA 0.312 4.448 4.120 0.026 0.000 0.299 93 V C -0.182 175.967 176.094 0.092 0.000 1.034 93 V CA -1.025 61.312 62.300 0.061 0.000 0.863 93 V CB 1.598 33.463 31.823 0.069 0.000 0.999 93 V HN 0.630 nan 8.190 nan 0.000 0.423 94 K N 2.943 123.400 120.400 0.095 0.000 2.237 94 K HA 0.228 4.563 4.320 0.026 0.000 0.270 94 K C -0.502 176.220 176.600 0.204 0.000 1.015 94 K CA -0.362 56.004 56.287 0.133 0.000 0.949 94 K CB 1.093 33.644 32.500 0.085 0.000 0.976 94 K HN 0.673 nan 8.250 nan 0.000 0.472 95 W N 3.632 124.986 121.300 0.090 0.000 2.253 95 W HA 0.058 4.732 4.660 0.023 0.000 0.322 95 W C -0.546 176.045 176.519 0.121 0.000 1.342 95 W CA 0.115 57.524 57.345 0.106 0.000 1.218 95 W CB 0.477 29.999 29.460 0.104 0.000 1.205 95 W HN 0.438 nan 8.180 nan 0.000 0.551 96 D N 5.633 125.647 120.400 -0.644 0.000 2.575 96 D HA 0.150 4.806 4.640 0.026 0.000 0.250 96 D C 1.201 177.035 176.300 -0.775 0.000 1.279 96 D CA -0.581 53.046 54.000 -0.622 0.000 0.925 96 D CB 1.229 41.896 40.800 -0.223 0.000 1.261 96 D HN 0.659 nan 8.370 nan 0.000 0.567 97 R N 2.134 122.053 120.500 -0.968 0.000 2.249 97 R HA -0.068 4.287 4.340 0.026 0.000 0.230 97 R C -0.113 176.127 176.300 -0.100 0.000 1.121 97 R CA 0.904 56.717 56.100 -0.479 0.000 0.997 97 R CB 0.027 30.128 30.300 -0.331 0.000 0.867 97 R HN 0.213 nan 8.270 nan 0.000 0.465 98 D N 0.044 120.367 120.400 -0.128 0.000 2.328 98 D HA 0.162 4.818 4.640 0.026 0.000 0.221 98 D C 0.555 176.849 176.300 -0.010 0.000 1.072 98 D CA 0.477 54.453 54.000 -0.041 0.000 0.850 98 D CB 0.354 41.125 40.800 -0.049 0.000 0.922 98 D HN 0.240 nan 8.370 nan 0.000 0.516 99 M N 0.000 119.601 119.600 0.002 0.000 2.572 99 M HA 0.000 4.496 4.480 0.026 0.000 0.227 99 M CA 0.000 55.328 55.300 0.047 0.000 0.988 99 M CB 0.000 32.623 32.600 0.038 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411