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 1lfm_1_B DATA FIRST_RESID 1 DATA SEQUENCE GDVAKGKKTF VQKCAQCHTV ENGGKHKVGP NLWGLFGRKT GQAEGYSYTD DATA SEQUENCE ANKSKGIVWN NDTLMEYLEN PKKYIPGTKM IFAGIKKKGE RQDLVAYLKS DATA SEQUENCE ATS 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.917 174.900 0.029 0.000 0.946 1 G CA 0.000 45.118 45.100 0.029 0.000 0.502 2 D N 0.522 120.941 120.400 0.032 0.000 2.365 2 D HA 0.268 4.906 4.640 -0.003 0.000 0.237 2 D C 1.734 178.064 176.300 0.049 0.000 1.190 2 D CA -0.274 53.745 54.000 0.031 0.000 0.867 2 D CB 1.674 42.487 40.800 0.023 0.000 1.050 2 D HN 0.022 nan 8.370 nan 0.000 0.491 3 V N 4.622 124.572 119.914 0.059 0.000 2.287 3 V HA -0.301 3.818 4.120 -0.003 0.000 0.248 3 V C 2.521 178.677 176.094 0.103 0.000 1.053 3 V CA 2.305 64.672 62.300 0.111 0.000 1.027 3 V CB -0.666 31.214 31.823 0.095 0.000 0.646 3 V HN 0.707 nan 8.190 nan 0.000 0.447 4 A N -0.410 122.439 122.820 0.049 0.000 1.908 4 A HA -0.258 4.060 4.320 -0.003 0.000 0.218 4 A C 2.290 179.855 177.584 -0.031 0.000 1.181 4 A CA 2.101 54.142 52.037 0.006 0.000 0.627 4 A CB -0.456 18.548 19.000 0.007 0.000 0.818 4 A HN 0.571 nan 8.150 nan 0.000 0.445 5 K N -0.850 119.546 120.400 -0.008 0.000 2.097 5 K HA -0.071 4.247 4.320 -0.003 0.000 0.205 5 K C 2.110 178.694 176.600 -0.027 0.000 1.050 5 K CA 0.984 57.263 56.287 -0.014 0.000 0.938 5 K CB -0.418 32.085 32.500 0.005 0.000 0.718 5 K HN 0.470 nan 8.250 nan 0.000 0.442 6 G N 1.952 110.752 108.800 0.001 0.000 2.422 6 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.218 6 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.218 6 G C 1.405 176.196 174.900 -0.182 0.000 1.146 6 G CA 0.791 45.906 45.100 0.026 0.000 0.769 6 G HN 0.249 nan 8.290 nan 0.000 0.547 7 K N 0.621 120.729 120.400 -0.486 0.000 2.057 7 K HA -0.113 4.205 4.320 -0.003 0.000 0.207 7 K C 2.387 178.756 176.600 -0.385 0.000 1.049 7 K CA 1.612 57.292 56.287 -1.011 0.000 0.931 7 K CB -0.237 31.823 32.500 -0.734 0.000 0.714 7 K HN 0.286 nan 8.250 nan 0.000 0.440 8 K N -0.093 120.192 120.400 -0.191 0.000 2.057 8 K HA -0.113 4.205 4.320 -0.003 0.000 0.207 8 K C 1.896 178.463 176.600 -0.055 0.000 1.049 8 K CA 1.963 58.196 56.287 -0.091 0.000 0.931 8 K CB -0.095 32.372 32.500 -0.055 0.000 0.714 8 K HN 0.162 nan 8.250 nan 0.000 0.440 9 T N 0.717 115.248 114.554 -0.038 0.000 2.720 9 T HA -0.171 4.177 4.350 -0.003 0.000 0.268 9 T C 1.378 176.073 174.700 -0.007 0.000 1.037 9 T CA 1.495 63.593 62.100 -0.003 0.000 1.144 9 T CB -0.354 68.531 68.868 0.029 0.000 0.864 9 T HN 0.286 nan 8.240 nan 0.000 0.444 10 F N 1.607 121.483 119.950 -0.123 0.000 2.102 10 F HA -0.117 4.408 4.527 -0.004 0.000 0.298 10 F C 2.258 178.018 175.800 -0.067 0.000 1.105 10 F CA 0.903 58.855 58.000 -0.080 0.000 1.239 10 F CB -0.459 38.513 39.000 -0.048 0.000 0.991 10 F HN -0.104 nan 8.300 nan 0.000 0.474 11 V N 0.458 120.398 119.914 0.043 0.000 2.407 11 V HA -0.323 3.796 4.120 -0.003 0.000 0.248 11 V C 2.362 178.398 176.094 -0.097 0.000 1.055 11 V CA 2.315 64.611 62.300 -0.007 0.000 1.049 11 V CB -0.778 31.064 31.823 0.031 0.000 0.662 11 V HN 0.496 nan 8.190 nan 0.000 0.455 12 Q N -0.272 119.478 119.800 -0.082 0.000 2.137 12 Q HA -0.133 4.206 4.340 -0.003 0.000 0.198 12 Q C 1.968 177.917 176.000 -0.085 0.000 0.960 12 Q CA 1.294 57.058 55.803 -0.065 0.000 0.847 12 Q CB 0.160 28.880 28.738 -0.030 0.000 0.915 12 Q HN 0.581 nan 8.270 nan 0.000 0.448 13 K N -1.736 118.581 120.400 -0.138 0.000 2.380 13 K HA 0.165 4.484 4.320 -0.003 0.000 0.198 13 K C 1.288 177.668 176.600 -0.366 0.000 1.070 13 K CA 0.150 56.357 56.287 -0.133 0.000 1.040 13 K CB 0.991 33.484 32.500 -0.012 0.000 0.903 13 K HN 0.210 nan 8.250 nan 0.000 0.549 14 C N -0.649 118.323 119.300 -0.546 0.000 3.095 14 C HA 0.303 4.761 4.460 -0.003 0.000 0.472 14 C C 2.451 177.052 174.990 -0.648 0.000 1.348 14 C CA -0.160 58.431 59.018 -0.712 0.000 2.206 14 C CB 0.154 27.235 27.740 -1.100 0.000 3.088 14 C HN 0.408 nan 8.230 nan 0.000 0.599 15 A N 2.258 124.653 122.820 -0.708 0.000 2.076 15 A HA -0.218 4.100 4.320 -0.003 0.000 0.220 15 A C 2.308 179.822 177.584 -0.118 0.000 1.160 15 A CA 1.931 53.787 52.037 -0.302 0.000 0.653 15 A CB -0.533 18.405 19.000 -0.102 0.000 0.801 15 A HN 0.800 nan 8.150 nan 0.000 0.455 16 Q N -0.965 118.751 119.800 -0.141 0.000 2.224 16 Q HA -0.139 4.200 4.340 -0.003 0.000 0.203 16 Q C 1.615 177.562 176.000 -0.089 0.000 0.970 16 Q CA 1.929 57.683 55.803 -0.082 0.000 0.865 16 Q CB -0.692 28.004 28.738 -0.070 0.000 0.922 16 Q HN 0.601 nan 8.270 nan 0.000 0.445 17 C N 0.162 119.373 119.300 -0.148 0.000 3.228 17 C HA 0.393 4.851 4.460 -0.003 0.000 0.290 17 C C 0.345 175.113 174.990 -0.370 0.000 1.301 17 C CA -0.473 58.396 59.018 -0.249 0.000 1.703 17 C CB -0.414 27.121 27.740 -0.341 0.000 2.141 17 C HN 0.437 nan 8.230 nan 0.000 0.656 18 H N 0.148 119.203 119.070 -0.024 0.000 2.961 18 H HA 0.416 4.970 4.556 -0.003 0.000 0.371 18 H C -0.531 174.934 175.328 0.227 0.000 1.190 18 H CA 0.175 56.278 56.048 0.093 0.000 1.138 18 H CB 2.010 31.861 29.762 0.149 0.000 1.816 18 H HN 0.197 nan 8.280 nan 0.000 0.551 19 T N -1.491 113.290 114.554 0.378 0.000 2.918 19 T HA 0.427 4.775 4.350 -0.003 0.000 0.286 19 T C 1.060 175.924 174.700 0.273 0.000 1.026 19 T CA -0.558 61.728 62.100 0.310 0.000 1.031 19 T CB 1.514 70.484 68.868 0.170 0.000 1.046 19 T HN 0.368 nan 8.240 nan 0.000 0.479 20 V N -1.643 118.357 119.914 0.144 0.000 3.570 20 V HA 0.275 4.394 4.120 -0.003 0.000 0.257 20 V C 0.824 177.000 176.094 0.136 0.000 1.272 20 V CA 0.072 62.388 62.300 0.028 0.000 1.079 20 V CB -0.972 30.678 31.823 -0.288 0.000 0.829 20 V HN 1.031 nan 8.190 nan 0.000 0.454 21 E N 2.003 122.255 120.200 0.087 0.000 2.404 21 E HA 0.022 4.371 4.350 -0.003 0.000 0.261 21 E C -0.010 176.531 176.600 -0.098 0.000 1.074 21 E CA -0.466 55.950 56.400 0.026 0.000 0.917 21 E CB 0.198 29.875 29.700 -0.038 0.000 0.965 21 E HN 0.333 nan 8.360 nan 0.000 0.433 22 N N 1.334 119.698 118.700 -0.560 0.000 2.434 22 N HA 0.056 4.795 4.740 -0.003 0.000 0.268 22 N C 0.625 175.800 175.510 -0.559 0.000 1.256 22 N CA 1.349 53.678 53.050 -1.202 0.000 0.914 22 N CB 0.406 37.720 38.487 -1.955 0.000 1.088 22 N HN 0.838 nan 8.380 nan 0.000 0.478 23 G N 1.809 110.387 108.800 -0.370 0.000 2.176 23 G HA2 -0.188 3.770 3.960 -0.003 0.000 0.253 23 G HA3 -0.188 3.770 3.960 -0.003 0.000 0.253 23 G C 0.526 175.342 174.900 -0.140 0.000 0.979 23 G CA 0.103 45.075 45.100 -0.212 0.000 0.641 23 G HN 0.906 nan 8.290 nan 0.000 0.530 24 G N 0.256 108.992 108.800 -0.106 0.000 2.544 24 G HA2 0.512 4.471 3.960 -0.003 0.000 0.242 24 G HA3 0.512 4.471 3.960 -0.003 0.000 0.242 24 G C 0.469 175.321 174.900 -0.079 0.000 1.247 24 G CA 0.372 45.442 45.100 -0.051 0.000 0.840 24 G HN 1.003 nan 8.290 nan 0.000 0.578 25 K N 0.364 120.733 120.400 -0.052 0.000 2.126 25 K HA 0.260 4.579 4.320 -0.003 0.000 0.257 25 K C -0.570 176.019 176.600 -0.019 0.000 1.007 25 K CA -0.763 55.474 56.287 -0.084 0.000 0.928 25 K CB 0.718 33.208 32.500 -0.017 0.000 1.013 25 K HN 0.465 nan 8.250 nan 0.000 0.473 26 H N 1.320 120.445 119.070 0.092 0.000 2.629 26 H HA 0.236 4.791 4.556 -0.002 0.000 0.357 26 H C -0.154 175.228 175.328 0.090 0.000 1.121 26 H CA -0.149 55.971 56.048 0.119 0.000 1.406 26 H CB 1.266 31.163 29.762 0.226 0.000 1.456 26 H HN 0.586 nan 8.280 nan 0.000 0.579 27 K N 0.797 121.316 120.400 0.198 0.000 2.221 27 K HA 0.237 4.555 4.320 -0.003 0.000 0.294 27 K C 1.575 178.227 176.600 0.087 0.000 0.960 27 K CA -0.667 55.678 56.287 0.097 0.000 1.024 27 K CB 0.235 32.755 32.500 0.034 0.000 3.406 27 K HN 0.072 nan 8.250 nan 0.000 1.152 28 V N 1.264 121.179 119.914 0.002 0.000 2.392 28 V HA -0.124 3.995 4.120 -0.003 0.000 0.249 28 V C 1.109 177.219 176.094 0.026 0.000 1.059 28 V CA 1.986 64.289 62.300 0.005 0.000 1.051 28 V CB -0.463 31.331 31.823 -0.048 0.000 0.658 28 V HN 0.694 nan 8.190 nan 0.000 0.455 29 G N -0.501 108.171 108.800 -0.214 0.000 2.644 29 G HA2 0.587 4.545 3.960 -0.003 0.000 0.307 29 G HA3 0.587 4.545 3.960 -0.003 0.000 0.307 29 G C -2.954 171.642 174.900 -0.507 0.000 1.250 29 G CA -1.382 43.445 45.100 -0.455 0.000 0.996 29 G HN 0.121 nan 8.290 nan 0.000 0.489 30 P HA 0.030 nan 4.420 nan 0.000 0.271 30 P C -0.255 177.165 177.300 0.199 0.000 1.218 30 P CA -0.452 62.333 63.100 -0.525 0.000 0.780 30 P CB 0.988 32.181 31.700 -0.845 0.000 0.901 31 N N 2.629 121.599 118.700 0.449 0.000 2.454 31 N HA -0.013 4.726 4.740 -0.003 0.000 0.254 31 N C 0.436 176.097 175.510 0.253 0.000 1.228 31 N CA 0.039 53.265 53.050 0.294 0.000 0.900 31 N CB 0.361 38.937 38.487 0.148 0.000 1.089 31 N HN 0.367 nan 8.380 nan 0.000 0.449 32 L N 2.135 123.477 121.223 0.198 0.000 2.667 32 L HA 0.209 4.547 4.340 -0.003 0.000 0.232 32 L C 0.876 177.822 176.870 0.128 0.000 1.138 32 L CA -0.625 54.280 54.840 0.108 0.000 0.921 32 L CB -0.085 41.964 42.059 -0.018 0.000 1.180 32 L HN 0.535 nan 8.230 nan 0.000 0.487 33 W N 2.055 123.366 121.300 0.019 0.000 2.295 33 W HA 0.122 4.782 4.660 0.001 0.000 0.335 33 W C 0.950 177.496 176.519 0.045 0.000 1.351 33 W CA 1.494 58.844 57.345 0.008 0.000 1.273 33 W CB 0.645 30.104 29.460 -0.001 0.000 1.214 33 W HN 0.348 nan 8.180 nan 0.000 0.563 34 G N 4.116 112.487 108.800 -0.716 0.000 2.141 34 G HA2 -0.377 3.582 3.960 -0.003 0.000 0.242 34 G HA3 -0.377 3.582 3.960 -0.003 0.000 0.242 34 G C 0.455 175.281 174.900 -0.123 0.000 0.982 34 G CA 0.217 45.062 45.100 -0.426 0.000 0.662 34 G HN 0.632 nan 8.290 nan 0.000 0.527 35 L N -0.016 121.167 121.223 -0.067 0.000 1.990 35 L HA 0.290 4.629 4.340 -0.003 0.000 0.213 35 L C 1.613 178.518 176.870 0.058 0.000 1.072 35 L CA 1.627 56.469 54.840 0.003 0.000 0.755 35 L CB -0.445 41.553 42.059 -0.101 0.000 0.889 35 L HN 0.290 nan 8.230 nan 0.000 0.432 36 F N -0.121 119.768 119.950 -0.100 0.000 2.529 36 F HA 0.361 4.886 4.527 -0.003 0.000 0.365 36 F C 1.642 177.428 175.800 -0.023 0.000 1.102 36 F CA 0.642 58.620 58.000 -0.038 0.000 1.271 36 F CB 0.403 39.347 39.000 -0.094 0.000 1.120 36 F HN 0.264 nan 8.300 nan 0.000 0.579 37 G N 2.151 111.043 108.800 0.153 0.000 2.179 37 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.260 37 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.260 37 G C 0.204 175.128 174.900 0.040 0.000 0.977 37 G CA 0.027 45.176 45.100 0.081 0.000 0.641 37 G HN 0.680 nan 8.290 nan 0.000 0.533 38 R N 0.586 121.119 120.500 0.055 0.000 2.604 38 R HA 0.602 4.941 4.340 -0.003 0.000 0.287 38 R C 0.496 176.779 176.300 -0.030 0.000 0.970 38 R CA -0.830 55.287 56.100 0.028 0.000 0.946 38 R CB 0.727 31.066 30.300 0.065 0.000 1.127 38 R HN 0.182 nan 8.270 nan 0.000 0.473 39 K N 0.845 121.188 120.400 -0.095 0.000 2.230 39 K HA 0.049 4.367 4.320 -0.003 0.000 0.253 39 K C -0.003 176.430 176.600 -0.279 0.000 1.008 39 K CA 0.149 56.302 56.287 -0.223 0.000 0.910 39 K CB 0.514 32.907 32.500 -0.179 0.000 0.994 39 K HN 0.707 nan 8.250 nan 0.000 0.495 40 T N -1.695 112.557 114.554 -0.503 0.000 2.932 40 T HA 0.208 4.557 4.350 -0.003 0.000 0.312 40 T C 0.991 175.497 174.700 -0.323 0.000 1.071 40 T CA -0.012 61.825 62.100 -0.437 0.000 1.128 40 T CB 0.651 69.168 68.868 -0.585 0.000 0.984 40 T HN 0.826 nan 8.240 nan 0.000 0.549 41 G N 2.063 110.599 108.800 -0.439 0.000 2.246 41 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.273 41 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.273 41 G C 0.465 174.930 174.900 -0.726 0.000 1.055 41 G CA 0.289 44.678 45.100 -1.186 0.000 0.851 41 G HN 0.761 nan 8.290 nan 0.000 0.500 42 Q N -1.172 118.486 119.800 -0.236 0.000 2.217 42 Q HA 0.433 4.771 4.340 -0.003 0.000 0.217 42 Q C 1.304 177.435 176.000 0.219 0.000 0.844 42 Q CA 0.556 56.375 55.803 0.026 0.000 0.957 42 Q CB 1.062 29.810 28.738 0.016 0.000 1.127 42 Q HN 1.000 nan 8.270 nan 0.000 0.503 43 A N 2.038 125.100 122.820 0.403 0.000 2.491 43 A HA 0.041 4.359 4.320 -0.003 0.000 0.261 43 A C 0.493 178.320 177.584 0.407 0.000 1.101 43 A CA 0.002 52.285 52.037 0.410 0.000 0.772 43 A CB 0.150 19.412 19.000 0.436 0.000 1.043 43 A HN 0.034 nan 8.150 nan 0.000 0.501 44 E N 1.898 122.293 120.200 0.324 0.000 2.384 44 E HA 0.280 4.629 4.350 -0.003 0.000 0.266 44 E C 1.263 178.080 176.600 0.361 0.000 1.012 44 E CA 1.385 57.952 56.400 0.279 0.000 0.901 44 E CB 0.560 30.380 29.700 0.201 0.000 0.967 44 E HN 1.473 nan 8.360 nan 0.000 0.435 45 G N 3.720 112.677 108.800 0.261 0.000 2.176 45 G HA2 -0.330 3.629 3.960 -0.003 0.000 0.253 45 G HA3 -0.330 3.629 3.960 -0.003 0.000 0.253 45 G C -0.203 174.765 174.900 0.113 0.000 0.979 45 G CA 0.554 45.801 45.100 0.245 0.000 0.641 45 G HN 0.575 nan 8.290 nan 0.000 0.530 46 Y N 1.856 122.037 120.300 -0.197 0.000 2.360 46 Y HA 0.627 5.175 4.550 -0.003 0.000 0.337 46 Y C 0.198 175.913 175.900 -0.310 0.000 1.039 46 Y CA -0.521 57.251 58.100 -0.547 0.000 1.109 46 Y CB 1.859 39.694 38.460 -1.042 0.000 1.201 46 Y HN 0.074 nan 8.280 nan 0.000 0.458 47 S N 6.274 121.393 115.700 -0.967 0.000 2.409 47 S HA 0.278 4.746 4.470 -0.003 0.000 0.308 47 S C -1.106 173.212 174.600 -0.469 0.000 1.080 47 S CA -0.386 57.511 58.200 -0.504 0.000 1.081 47 S CB -0.600 62.373 63.200 -0.378 0.000 1.009 47 S HN 0.525 nan 8.310 nan 0.000 0.502 48 Y N 1.816 122.124 120.300 0.014 0.000 2.300 48 Y HA 0.285 4.833 4.550 -0.003 0.000 0.328 48 Y C 1.756 177.706 175.900 0.084 0.000 1.270 48 Y CA -0.661 57.550 58.100 0.186 0.000 1.352 48 Y CB 0.439 39.025 38.460 0.210 0.000 1.286 48 Y HN 0.506 nan 8.280 nan 0.000 0.536 49 T N -2.168 112.567 114.554 0.301 0.000 2.856 49 T HA 0.010 4.359 4.350 -0.003 0.000 0.306 49 T C 0.611 175.396 174.700 0.143 0.000 1.062 49 T CA -0.635 61.568 62.100 0.171 0.000 1.083 49 T CB 0.641 69.600 68.868 0.152 0.000 0.984 49 T HN 0.555 nan 8.240 nan 0.000 0.542 50 D N 1.247 121.696 120.400 0.082 0.000 2.149 50 D HA -0.075 4.563 4.640 -0.003 0.000 0.198 50 D C 2.325 178.641 176.300 0.027 0.000 0.990 50 D CA 1.637 55.663 54.000 0.045 0.000 0.839 50 D CB -0.757 40.058 40.800 0.025 0.000 0.948 50 D HN 0.762 nan 8.370 nan 0.000 0.460 51 A N 0.719 123.565 122.820 0.042 0.000 1.883 51 A HA -0.246 4.072 4.320 -0.003 0.000 0.217 51 A C 2.034 179.623 177.584 0.008 0.000 1.186 51 A CA 1.866 53.916 52.037 0.023 0.000 0.624 51 A CB -0.973 18.057 19.000 0.050 0.000 0.822 51 A HN 0.317 nan 8.150 nan 0.000 0.444 52 N N -1.041 117.699 118.700 0.067 0.000 2.244 52 N HA -0.118 4.621 4.740 -0.003 0.000 0.183 52 N C 1.726 177.161 175.510 -0.125 0.000 1.016 52 N CA 1.082 54.155 53.050 0.038 0.000 0.866 52 N CB -0.089 38.536 38.487 0.230 0.000 0.980 52 N HN 0.483 nan 8.380 nan 0.000 0.430 53 K N -0.456 119.881 120.400 -0.105 0.000 2.167 53 K HA 0.090 4.408 4.320 -0.003 0.000 0.203 53 K C 1.615 178.127 176.600 -0.146 0.000 1.052 53 K CA 0.771 56.957 56.287 -0.168 0.000 0.956 53 K CB 0.226 32.677 32.500 -0.082 0.000 0.735 53 K HN 0.045 nan 8.250 nan 0.000 0.451 54 S N 0.968 116.602 115.700 -0.109 0.000 2.496 54 S HA -0.035 4.433 4.470 -0.003 0.000 0.224 54 S C 1.524 176.031 174.600 -0.155 0.000 0.996 54 S CA 0.586 58.718 58.200 -0.112 0.000 0.927 54 S CB 0.097 63.252 63.200 -0.076 0.000 0.774 54 S HN 0.154 nan 8.310 nan 0.000 0.524 55 K N 1.991 122.272 120.400 -0.197 0.000 2.059 55 K HA -0.129 4.189 4.320 -0.003 0.000 0.212 55 K C 1.427 177.856 176.600 -0.284 0.000 1.050 55 K CA 1.859 57.982 56.287 -0.273 0.000 0.927 55 K CB -0.900 31.380 32.500 -0.367 0.000 0.714 55 K HN 0.373 nan 8.250 nan 0.000 0.447 56 G N -0.624 108.000 108.800 -0.292 0.000 2.179 56 G HA2 -0.282 3.677 3.960 -0.003 0.000 0.260 56 G HA3 -0.282 3.677 3.960 -0.003 0.000 0.260 56 G C 0.255 174.991 174.900 -0.274 0.000 0.977 56 G CA 0.482 45.432 45.100 -0.251 0.000 0.641 56 G HN 0.554 nan 8.290 nan 0.000 0.533 57 I N -1.401 118.945 120.570 -0.374 0.000 2.934 57 I HA 0.781 4.949 4.170 -0.003 0.000 0.315 57 I C 0.570 176.430 176.117 -0.428 0.000 0.997 57 I CA -1.602 59.491 61.300 -0.344 0.000 1.184 57 I CB 1.154 38.960 38.000 -0.324 0.000 1.400 57 I HN -0.038 nan 8.210 nan 0.000 0.549 58 V N 2.609 122.347 119.914 -0.294 0.000 2.407 58 V HA 0.214 4.333 4.120 -0.003 0.000 0.278 58 V C -0.595 175.385 176.094 -0.191 0.000 1.037 58 V CA -0.362 61.796 62.300 -0.237 0.000 0.900 58 V CB 0.576 32.337 31.823 -0.103 0.000 0.983 58 V HN 0.690 nan 8.190 nan 0.000 0.459 59 W N 4.683 125.891 121.300 -0.154 0.000 2.253 59 W HA 0.376 5.034 4.660 -0.002 0.000 0.322 59 W C 0.548 176.877 176.519 -0.317 0.000 1.342 59 W CA 0.197 57.386 57.345 -0.261 0.000 1.218 59 W CB 0.448 29.698 29.460 -0.350 0.000 1.205 59 W HN 0.651 nan 8.180 nan 0.000 0.551 60 N N 0.699 119.385 118.700 -0.025 0.000 3.308 60 N HA 0.080 4.818 4.740 -0.003 0.000 0.276 60 N C 0.402 175.894 175.510 -0.031 0.000 1.533 60 N CA -0.968 52.049 53.050 -0.054 0.000 0.878 60 N CB 0.542 39.087 38.487 0.096 0.000 1.566 60 N HN 0.215 nan 8.380 nan 0.000 0.546 61 N N 0.760 119.562 118.700 0.169 0.000 2.037 61 N HA -0.208 4.531 4.740 -0.003 0.000 0.196 61 N C 0.807 176.362 175.510 0.077 0.000 1.034 61 N CA 1.742 54.889 53.050 0.163 0.000 0.861 61 N CB -0.265 38.322 38.487 0.167 0.000 1.039 61 N HN 0.549 nan 8.380 nan 0.000 0.427 62 D N -1.222 119.218 120.400 0.068 0.000 2.097 62 D HA -0.074 4.564 4.640 -0.003 0.000 0.197 62 D C 1.802 178.125 176.300 0.037 0.000 0.984 62 D CA 1.856 55.885 54.000 0.048 0.000 0.826 62 D CB -0.175 40.653 40.800 0.046 0.000 0.973 62 D HN 0.424 nan 8.370 nan 0.000 0.460 63 T N -1.522 113.075 114.554 0.071 0.000 2.904 63 T HA -0.053 4.296 4.350 -0.003 0.000 0.267 63 T C 2.199 176.987 174.700 0.146 0.000 1.059 63 T CA 0.547 62.708 62.100 0.101 0.000 1.137 63 T CB -0.499 68.478 68.868 0.182 0.000 0.879 63 T HN 0.136 nan 8.240 nan 0.000 0.467 64 L N -0.297 120.994 121.223 0.114 0.000 2.109 64 L HA 0.043 4.382 4.340 -0.003 0.000 0.207 64 L C 3.005 179.874 176.870 -0.001 0.000 1.086 64 L CA 0.840 55.666 54.840 -0.023 0.000 0.760 64 L CB -0.534 41.389 42.059 -0.227 0.000 0.910 64 L HN 0.186 nan 8.230 nan 0.000 0.437 65 M N -0.496 119.104 119.600 -0.000 0.000 2.117 65 M HA -0.246 4.232 4.480 -0.003 0.000 0.262 65 M C 2.201 178.481 176.300 -0.033 0.000 1.065 65 M CA 1.714 57.013 55.300 -0.002 0.000 1.114 65 M CB -0.876 31.732 32.600 0.014 0.000 1.361 65 M HN 0.316 nan 8.290 nan 0.000 0.408 66 E N -0.687 119.463 120.200 -0.084 0.000 2.046 66 E HA -0.227 4.121 4.350 -0.003 0.000 0.190 66 E C 2.103 178.585 176.600 -0.197 0.000 0.982 66 E CA 1.005 57.313 56.400 -0.153 0.000 0.800 66 E CB -0.292 29.266 29.700 -0.236 0.000 0.756 66 E HN 0.499 nan 8.360 nan 0.000 0.449 67 Y N 1.156 121.177 120.300 -0.466 0.000 2.097 67 Y HA -0.226 4.322 4.550 -0.003 0.000 0.282 67 Y C 1.953 177.826 175.900 -0.045 0.000 1.152 67 Y CA 1.727 59.666 58.100 -0.269 0.000 1.136 67 Y CB -0.096 38.340 38.460 -0.039 0.000 0.975 67 Y HN 0.039 nan 8.280 nan 0.000 0.498 68 L N 0.500 121.640 121.223 -0.138 0.000 2.362 68 L HA -0.161 4.178 4.340 -0.003 0.000 0.219 68 L C 2.408 179.229 176.870 -0.082 0.000 1.134 68 L CA 1.326 56.057 54.840 -0.181 0.000 0.807 68 L CB -0.485 41.538 42.059 -0.061 0.000 0.927 68 L HN 0.404 nan 8.230 nan 0.000 0.447 69 E N 0.429 120.590 120.200 -0.065 0.000 2.152 69 E HA -0.160 4.189 4.350 -0.003 0.000 0.192 69 E C 0.432 177.001 176.600 -0.052 0.000 0.983 69 E CA 0.571 56.948 56.400 -0.039 0.000 0.818 69 E CB 0.427 30.112 29.700 -0.024 0.000 0.758 69 E HN 0.251 nan 8.360 nan 0.000 0.467 70 N N -0.857 117.808 118.700 -0.058 0.000 2.969 70 N HA 0.111 4.849 4.740 -0.003 0.000 0.230 70 N C -2.577 172.929 175.510 -0.007 0.000 1.397 70 N CA -1.125 51.904 53.050 -0.034 0.000 0.762 70 N CB 1.289 39.782 38.487 0.009 0.000 1.495 70 N HN -0.190 nan 8.380 nan 0.000 0.583 71 P HA -0.189 nan 4.420 nan 0.000 0.214 71 P C 1.206 178.630 177.300 0.207 0.000 1.163 71 P CA 1.927 64.953 63.100 -0.123 0.000 0.889 71 P CB 0.295 31.874 31.700 -0.202 0.000 0.790 72 K N 0.259 120.742 120.400 0.139 0.000 2.211 72 K HA -0.148 4.171 4.320 -0.003 0.000 0.203 72 K C 2.113 178.807 176.600 0.157 0.000 1.050 72 K CA 1.399 57.778 56.287 0.154 0.000 0.945 72 K CB -0.496 32.062 32.500 0.096 0.000 0.732 72 K HN 0.010 nan 8.250 nan 0.000 0.451 73 K N 0.040 120.532 120.400 0.154 0.000 2.097 73 K HA -0.192 4.127 4.320 -0.003 0.000 0.205 73 K C 1.955 178.694 176.600 0.232 0.000 1.050 73 K CA 1.123 57.502 56.287 0.153 0.000 0.938 73 K CB -0.207 32.370 32.500 0.129 0.000 0.718 73 K HN 0.230 nan 8.250 nan 0.000 0.442 74 Y N 0.601 120.999 120.300 0.164 0.000 2.286 74 Y HA 0.127 4.675 4.550 -0.003 0.000 0.293 74 Y C 0.441 176.449 175.900 0.180 0.000 1.124 74 Y CA 0.870 59.092 58.100 0.203 0.000 1.178 74 Y CB 0.543 39.220 38.460 0.362 0.000 1.010 74 Y HN -0.073 nan 8.280 nan 0.000 0.536 75 I N 3.402 124.150 120.570 0.296 0.000 2.750 75 I HA 0.239 4.407 4.170 -0.003 0.000 0.279 75 I C -2.562 173.641 176.117 0.143 0.000 1.206 75 I CA -2.025 59.369 61.300 0.155 0.000 1.101 75 I CB 1.019 39.175 38.000 0.261 0.000 1.431 75 I HN -0.109 nan 8.210 nan 0.000 0.551 76 P HA 0.068 nan 4.420 nan 0.000 0.264 76 P C 0.946 178.288 177.300 0.069 0.000 1.193 76 P CA 0.941 64.085 63.100 0.073 0.000 0.763 76 P CB 1.038 32.764 31.700 0.043 0.000 0.810 77 G N 1.310 110.157 108.800 0.078 0.000 2.194 77 G HA2 -0.222 3.737 3.960 -0.003 0.000 0.236 77 G HA3 -0.222 3.737 3.960 -0.003 0.000 0.236 77 G C 0.443 175.406 174.900 0.104 0.000 0.987 77 G CA 0.193 45.338 45.100 0.075 0.000 0.635 77 G HN 0.804 nan 8.290 nan 0.000 0.520 78 T N 0.753 115.392 114.554 0.141 0.000 2.932 78 T HA 0.412 4.761 4.350 -0.003 0.000 0.312 78 T C 1.660 176.459 174.700 0.164 0.000 1.071 78 T CA 1.074 63.285 62.100 0.186 0.000 1.128 78 T CB 0.488 69.515 68.868 0.265 0.000 0.984 78 T HN 0.615 nan 8.240 nan 0.000 0.549 79 K N 3.922 124.428 120.400 0.175 0.000 2.387 79 K HA 0.209 4.527 4.320 -0.003 0.000 0.198 79 K C 0.777 177.468 176.600 0.152 0.000 1.022 79 K CA -0.204 56.168 56.287 0.142 0.000 1.128 79 K CB 0.029 32.602 32.500 0.122 0.000 0.853 79 K HN 0.558 nan 8.250 nan 0.000 0.523 80 M N 2.717 122.435 119.600 0.196 0.000 2.193 80 M HA 0.177 4.655 4.480 -0.003 0.000 0.342 80 M C -1.093 175.315 176.300 0.179 0.000 1.413 80 M CA -0.462 54.954 55.300 0.194 0.000 1.191 80 M CB 0.436 33.198 32.600 0.270 0.000 1.633 80 M HN 0.003 nan 8.290 nan 0.000 0.458 81 I N 7.420 128.081 120.570 0.152 0.000 2.310 81 I HA 0.335 4.504 4.170 -0.003 0.000 0.287 81 I C -1.099 175.140 176.117 0.204 0.000 1.073 81 I CA -0.115 61.266 61.300 0.135 0.000 1.216 81 I CB -0.603 37.450 38.000 0.089 0.000 1.415 81 I HN 0.703 nan 8.210 nan 0.000 0.480 82 F N 4.157 124.105 119.950 -0.003 0.000 2.639 82 F HA 0.537 5.063 4.527 -0.002 0.000 0.326 82 F C 0.696 176.469 175.800 -0.045 0.000 1.150 82 F CA -0.618 57.365 58.000 -0.028 0.000 1.057 82 F CB 1.730 40.708 39.000 -0.036 0.000 1.300 82 F HN 0.388 nan 8.300 nan 0.000 0.486 83 A N 3.813 126.228 122.820 -0.676 0.000 1.933 83 A HA 0.455 4.774 4.320 -0.003 0.000 0.218 83 A C 1.216 178.534 177.584 -0.443 0.000 1.175 83 A CA 1.431 53.188 52.037 -0.468 0.000 0.628 83 A CB -1.123 17.630 19.000 -0.413 0.000 0.814 83 A HN 2.079 nan 8.150 nan 0.000 0.444 84 G N -2.140 106.188 108.800 -0.786 0.000 2.406 84 G HA2 0.188 4.146 3.960 -0.003 0.000 0.680 84 G HA3 0.188 4.146 3.960 -0.003 0.000 0.680 84 G C -0.751 174.074 174.900 -0.125 0.000 1.338 84 G CA -0.467 44.500 45.100 -0.222 0.000 0.941 84 G HN 0.376 nan 8.290 nan 0.000 0.633 85 I N 1.981 122.605 120.570 0.090 0.000 2.291 85 I HA 0.214 4.382 4.170 -0.003 0.000 0.292 85 I C 1.307 177.428 176.117 0.007 0.000 1.064 85 I CA -0.483 60.861 61.300 0.072 0.000 1.269 85 I CB 1.115 39.181 38.000 0.109 0.000 1.418 85 I HN 0.500 nan 8.210 nan 0.000 0.485 86 K N 4.746 125.134 120.400 -0.021 0.000 2.167 86 K HA 0.005 4.324 4.320 -0.003 0.000 0.203 86 K C 0.492 177.088 176.600 -0.007 0.000 1.052 86 K CA 0.658 56.931 56.287 -0.023 0.000 0.956 86 K CB 0.068 32.545 32.500 -0.039 0.000 0.735 86 K HN 0.452 nan 8.250 nan 0.000 0.451 87 K N 2.037 122.437 120.400 0.001 0.000 2.339 87 K HA 0.088 4.406 4.320 -0.003 0.000 0.286 87 K C 0.859 177.467 176.600 0.012 0.000 1.050 87 K CA -0.076 56.214 56.287 0.006 0.000 0.956 87 K CB 1.481 33.986 32.500 0.008 0.000 0.990 87 K HN -0.065 nan 8.250 nan 0.000 0.475 88 K N 2.680 123.086 120.400 0.011 0.000 2.063 88 K HA -0.167 4.152 4.320 -0.003 0.000 0.208 88 K C 1.879 178.491 176.600 0.020 0.000 1.048 88 K CA 1.848 58.144 56.287 0.015 0.000 0.928 88 K CB -0.369 32.139 32.500 0.013 0.000 0.713 88 K HN 0.811 nan 8.250 nan 0.000 0.442 89 G N 0.974 109.786 108.800 0.019 0.000 2.446 89 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.217 89 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.217 89 G C 1.353 176.269 174.900 0.027 0.000 1.168 89 G CA 1.064 46.176 45.100 0.021 0.000 0.771 89 G HN 0.556 nan 8.290 nan 0.000 0.551 90 E N 0.076 120.292 120.200 0.027 0.000 2.110 90 E HA -0.110 4.239 4.350 -0.003 0.000 0.193 90 E C 2.609 179.237 176.600 0.046 0.000 0.988 90 E CA 0.489 56.909 56.400 0.034 0.000 0.804 90 E CB -0.116 29.603 29.700 0.031 0.000 0.745 90 E HN 0.329 nan 8.360 nan 0.000 0.458 91 R N 0.083 120.608 120.500 0.042 0.000 2.081 91 R HA -0.142 4.196 4.340 -0.003 0.000 0.235 91 R C 2.542 178.874 176.300 0.054 0.000 1.131 91 R CA 1.732 57.860 56.100 0.047 0.000 0.960 91 R CB -0.203 30.117 30.300 0.032 0.000 0.856 91 R HN 0.356 nan 8.270 nan 0.000 0.436 92 Q N 0.229 120.058 119.800 0.047 0.000 2.061 92 Q HA -0.180 4.158 4.340 -0.003 0.000 0.204 92 Q C 1.623 177.661 176.000 0.064 0.000 0.984 92 Q CA 1.615 57.449 55.803 0.052 0.000 0.846 92 Q CB -0.057 28.705 28.738 0.040 0.000 0.902 92 Q HN 0.302 nan 8.270 nan 0.000 0.421 93 D N 0.533 120.969 120.400 0.060 0.000 2.117 93 D HA -0.146 4.493 4.640 -0.003 0.000 0.197 93 D C 1.827 178.191 176.300 0.106 0.000 0.987 93 D CA 0.695 54.736 54.000 0.069 0.000 0.829 93 D CB -0.231 40.599 40.800 0.050 0.000 0.961 93 D HN 0.099 nan 8.370 nan 0.000 0.460 94 L N 0.617 121.906 121.223 0.110 0.000 2.046 94 L HA -0.128 4.211 4.340 -0.003 0.000 0.208 94 L C 2.147 179.125 176.870 0.180 0.000 1.077 94 L CA 1.343 56.280 54.840 0.162 0.000 0.747 94 L CB -0.464 41.675 42.059 0.132 0.000 0.896 94 L HN -0.122 nan 8.230 nan 0.000 0.432 95 V N 0.115 120.111 119.914 0.135 0.000 2.407 95 V HA -0.259 3.859 4.120 -0.003 0.000 0.248 95 V C 2.808 178.998 176.094 0.161 0.000 1.055 95 V CA 1.499 63.897 62.300 0.164 0.000 1.049 95 V CB -1.252 30.654 31.823 0.139 0.000 0.662 95 V HN 0.623 nan 8.190 nan 0.000 0.455 96 A N -0.807 122.075 122.820 0.104 0.000 1.933 96 A HA -0.274 4.045 4.320 -0.003 0.000 0.218 96 A C 2.158 179.750 177.584 0.014 0.000 1.175 96 A CA 2.100 54.159 52.037 0.037 0.000 0.628 96 A CB -0.726 18.300 19.000 0.042 0.000 0.814 96 A HN 0.656 nan 8.150 nan 0.000 0.444 97 Y N 0.546 120.831 120.300 -0.026 0.000 2.200 97 Y HA -0.112 4.436 4.550 -0.004 0.000 0.290 97 Y C 1.893 177.731 175.900 -0.104 0.000 1.137 97 Y CA 1.651 59.715 58.100 -0.060 0.000 1.163 97 Y CB -0.375 38.065 38.460 -0.033 0.000 0.988 97 Y HN 0.204 nan 8.280 nan 0.000 0.518 98 L N 0.365 121.494 121.223 -0.156 0.000 2.079 98 L HA -0.250 4.088 4.340 -0.003 0.000 0.210 98 L C 2.604 179.309 176.870 -0.275 0.000 1.081 98 L CA 1.944 56.660 54.840 -0.207 0.000 0.752 98 L CB -0.591 41.533 42.059 0.110 0.000 0.896 98 L HN 0.166 nan 8.230 nan 0.000 0.433 99 K N -0.416 119.738 120.400 -0.410 0.000 2.057 99 K HA -0.201 4.118 4.320 -0.003 0.000 0.207 99 K C 2.424 178.645 176.600 -0.631 0.000 1.049 99 K CA 1.634 57.320 56.287 -1.002 0.000 0.931 99 K CB -0.054 31.933 32.500 -0.855 0.000 0.714 99 K HN 0.089 nan 8.250 nan 0.000 0.440 100 S N -0.526 114.908 115.700 -0.443 0.000 2.371 100 S HA -0.033 4.435 4.470 -0.003 0.000 0.224 100 S C 1.734 176.125 174.600 -0.348 0.000 1.029 100 S CA 1.100 59.098 58.200 -0.336 0.000 0.978 100 S CB -0.135 62.926 63.200 -0.232 0.000 0.833 100 S HN 0.454 nan 8.310 nan 0.000 0.466 101 A N 0.252 122.757 122.820 -0.526 0.000 2.218 101 A HA 0.168 4.486 4.320 -0.003 0.000 0.209 101 A C 1.822 179.291 177.584 -0.193 0.000 1.168 101 A CA 1.163 52.948 52.037 -0.421 0.000 0.804 101 A CB -0.460 18.038 19.000 -0.836 0.000 0.834 101 A HN 0.647 nan 8.150 nan 0.000 0.482 102 T N -2.430 111.915 114.554 -0.348 0.000 3.134 102 T HA 0.410 4.758 4.350 -0.003 0.000 0.260 102 T C 0.395 174.362 174.700 -1.222 0.000 1.027 102 T CA 0.543 62.362 62.100 -0.468 0.000 0.913 102 T CB -0.527 68.178 68.868 -0.273 0.000 1.046 102 T HN 0.725 nan 8.240 nan 0.000 0.553 103 S N 0.000 115.128 115.700 -0.954 0.000 2.498 103 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 103 S CA 0.000 57.654 58.200 -0.910 0.000 1.107 103 S CB 0.000 62.866 63.200 -0.556 0.000 0.593 103 S HN 0.000 nan 8.310 nan 0.000 0.517