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 1qle_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIELTQTPVS LSASVGETVT ITcRASENIY SYLAWYQQKQ GKSPQFLVYN DATA SEQUENCE AKTLGEGVPS RFSGSGSGTQ FSLKINSLLP EDFGSYYcQH HYGTPPLTFG DATA SEQUENCE GGTKLEIK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.313 176.300 0.022 0.000 2.045 1 D CA 0.000 54.009 54.000 0.016 0.000 0.868 1 D CB 0.000 40.807 40.800 0.011 0.000 0.688 2 I N -1.642 118.944 120.570 0.026 0.000 2.894 2 I HA 0.499 4.669 4.170 -0.000 0.000 0.302 2 I C -0.998 175.122 176.117 0.004 0.000 1.188 2 I CA -0.913 60.393 61.300 0.011 0.000 1.014 2 I CB 2.279 40.275 38.000 -0.008 0.000 1.242 2 I HN 0.039 nan 8.210 nan 0.000 0.430 3 E N 4.296 124.497 120.200 0.001 0.000 2.003 3 E HA 0.389 4.739 4.350 -0.000 0.000 0.279 3 E C -0.980 175.618 176.600 -0.005 0.000 1.132 3 E CA 0.035 56.439 56.400 0.007 0.000 0.888 3 E CB 0.707 30.416 29.700 0.014 0.000 1.056 3 E HN 0.389 nan 8.360 nan 0.000 0.399 4 L N 3.822 125.041 121.223 -0.008 0.000 2.272 4 L HA 0.286 4.626 4.340 -0.000 0.000 0.284 4 L C -0.128 176.749 176.870 0.011 0.000 1.045 4 L CA -0.361 54.461 54.840 -0.030 0.000 0.842 4 L CB 0.858 42.878 42.059 -0.065 0.000 1.224 4 L HN 0.430 nan 8.230 nan 0.000 0.430 5 T N 2.666 117.235 114.554 0.025 0.000 2.882 5 T HA 0.362 4.712 4.350 -0.000 0.000 0.287 5 T C -0.125 174.619 174.700 0.074 0.000 0.992 5 T CA -0.440 61.693 62.100 0.055 0.000 1.076 5 T CB 1.669 70.571 68.868 0.057 0.000 0.961 5 T HN 0.464 nan 8.240 nan 0.000 0.490 6 Q N 1.046 120.906 119.800 0.100 0.000 2.345 6 Q HA 0.658 4.997 4.340 -0.000 0.000 0.268 6 Q C -0.966 175.111 176.000 0.128 0.000 1.054 6 Q CA -0.822 55.064 55.803 0.138 0.000 0.835 6 Q CB 2.363 31.199 28.738 0.163 0.000 1.339 6 Q HN 0.582 nan 8.270 nan 0.000 0.447 7 T N 2.365 117.005 114.554 0.143 0.000 3.041 7 T HA 0.406 4.755 4.350 -0.000 0.000 0.321 7 T C -2.633 172.127 174.700 0.099 0.000 1.184 7 T CA -0.884 61.280 62.100 0.107 0.000 1.050 7 T CB 1.907 70.828 68.868 0.089 0.000 1.159 7 T HN 0.414 nan 8.240 nan 0.000 0.469 8 P HA 0.354 nan 4.420 nan 0.000 0.279 8 P C 0.782 178.127 177.300 0.075 0.000 1.282 8 P CA -0.505 62.635 63.100 0.067 0.000 0.788 8 P CB 0.835 32.565 31.700 0.051 0.000 1.139 9 V N -0.622 119.332 119.914 0.066 0.000 2.229 9 V HA -0.091 4.029 4.120 -0.000 0.000 0.243 9 V C 1.383 177.512 176.094 0.059 0.000 1.042 9 V CA 1.789 64.129 62.300 0.066 0.000 1.000 9 V CB -1.102 30.756 31.823 0.060 0.000 0.637 9 V HN 0.554 nan 8.190 nan 0.000 0.446 10 S N -0.333 115.400 115.700 0.055 0.000 2.704 10 S HA 0.836 5.306 4.470 -0.000 0.000 0.305 10 S C -0.951 173.685 174.600 0.059 0.000 1.107 10 S CA -0.348 57.886 58.200 0.056 0.000 0.993 10 S CB 2.225 65.457 63.200 0.053 0.000 1.110 10 S HN 0.305 nan 8.310 nan 0.000 0.534 11 L N 1.215 122.478 121.223 0.067 0.000 2.710 11 L HA 0.482 4.822 4.340 -0.000 0.000 0.262 11 L C -1.383 175.539 176.870 0.088 0.000 0.940 11 L CA 0.078 54.955 54.840 0.061 0.000 0.944 11 L CB 1.637 43.720 42.059 0.041 0.000 1.348 11 L HN 0.547 nan 8.230 nan 0.000 0.425 12 S N 3.531 119.289 115.700 0.096 0.000 2.448 12 S HA 0.958 5.428 4.470 -0.000 0.000 0.320 12 S C -0.141 174.540 174.600 0.135 0.000 1.071 12 S CA 0.165 58.454 58.200 0.148 0.000 1.113 12 S CB 1.085 64.354 63.200 0.115 0.000 0.972 12 S HN 0.942 nan 8.310 nan 0.000 0.465 13 A N 3.115 126.057 122.820 0.203 0.000 2.524 13 A HA 0.933 5.253 4.320 -0.000 0.000 0.286 13 A C -0.406 177.386 177.584 0.347 0.000 1.203 13 A CA -0.688 51.448 52.037 0.165 0.000 0.736 13 A CB 1.280 20.307 19.000 0.045 0.000 1.322 13 A HN 0.607 nan 8.150 nan 0.000 0.424 14 S N -1.207 114.646 115.700 0.254 0.000 2.726 14 S HA 0.631 5.101 4.470 -0.000 0.000 0.308 14 S C -0.149 174.630 174.600 0.298 0.000 1.115 14 S CA -0.565 57.803 58.200 0.280 0.000 0.965 14 S CB 1.442 64.713 63.200 0.118 0.000 1.145 14 S HN 0.830 nan 8.310 nan 0.000 0.532 15 V N 1.485 121.530 119.914 0.218 0.000 2.872 15 V HA 0.387 4.507 4.120 -0.000 0.000 0.307 15 V C 1.724 177.877 176.094 0.098 0.000 1.072 15 V CA 0.888 63.298 62.300 0.183 0.000 1.148 15 V CB -0.396 31.477 31.823 0.083 0.000 0.954 15 V HN 1.300 nan 8.190 nan 0.000 0.490 16 G N 1.944 110.785 108.800 0.067 0.000 2.480 16 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.246 16 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.246 16 G C 0.422 175.323 174.900 0.001 0.000 1.073 16 G CA 0.670 45.782 45.100 0.019 0.000 0.643 16 G HN 0.954 nan 8.290 nan 0.000 0.525 17 E N 1.412 121.623 120.200 0.019 0.000 2.398 17 E HA 0.429 4.779 4.350 -0.000 0.000 0.263 17 E C 0.100 176.673 176.600 -0.046 0.000 1.046 17 E CA 0.297 56.694 56.400 -0.004 0.000 0.908 17 E CB 0.323 30.037 29.700 0.023 0.000 0.963 17 E HN 0.224 nan 8.360 nan 0.000 0.431 18 T N 2.401 116.917 114.554 -0.065 0.000 2.922 18 T HA 0.457 4.807 4.350 -0.000 0.000 0.285 18 T C -0.812 173.822 174.700 -0.110 0.000 1.005 18 T CA -0.599 61.440 62.100 -0.102 0.000 1.061 18 T CB 1.490 70.300 68.868 -0.096 0.000 1.007 18 T HN 0.291 nan 8.240 nan 0.000 0.502 19 V N 1.184 121.009 119.914 -0.149 0.000 3.087 19 V HA 0.692 4.812 4.120 -0.000 0.000 0.306 19 V C -1.145 174.840 176.094 -0.181 0.000 1.187 19 V CA -0.478 61.733 62.300 -0.150 0.000 0.999 19 V CB 2.946 34.668 31.823 -0.168 0.000 1.049 19 V HN 0.988 nan 8.190 nan 0.000 0.431 20 T N 5.532 119.991 114.554 -0.158 0.000 3.109 20 T HA 0.591 4.941 4.350 -0.000 0.000 0.311 20 T C -0.842 173.768 174.700 -0.150 0.000 1.011 20 T CA -0.202 61.791 62.100 -0.179 0.000 1.026 20 T CB 0.920 69.710 68.868 -0.131 0.000 1.047 20 T HN 0.681 nan 8.240 nan 0.000 0.448 21 I N 0.818 121.256 120.570 -0.221 0.000 2.648 21 I HA 0.848 5.018 4.170 -0.000 0.000 0.304 21 I C 0.392 176.499 176.117 -0.017 0.000 1.009 21 I CA -0.939 60.291 61.300 -0.116 0.000 1.114 21 I CB 2.102 40.020 38.000 -0.136 0.000 1.293 21 I HN 0.602 nan 8.210 nan 0.000 0.449 22 T N 1.456 116.115 114.554 0.175 0.000 2.948 22 T HA 0.612 4.961 4.350 -0.000 0.000 0.285 22 T C -0.745 174.241 174.700 0.477 0.000 1.019 22 T CA -0.677 61.609 62.100 0.311 0.000 1.013 22 T CB 1.723 70.711 68.868 0.199 0.000 1.117 22 T HN 0.898 nan 8.240 nan 0.000 0.533 23 c N 2.377 121.228 118.600 0.418 0.000 2.727 23 c HA 0.681 5.251 4.570 -0.000 0.000 0.369 23 c C -0.590 173.596 174.090 0.160 0.000 1.067 23 c CA -0.663 55.776 56.329 0.184 0.000 1.273 23 c CB 0.147 42.600 42.510 -0.095 0.000 1.778 23 c HN 1.135 nan 8.230 nan 0.000 0.467 24 R N 4.367 124.932 120.500 0.109 0.000 2.387 24 R HA 0.760 5.100 4.340 -0.000 0.000 0.314 24 R C -0.187 176.143 176.300 0.050 0.000 0.958 24 R CA -0.070 56.114 56.100 0.140 0.000 0.846 24 R CB 1.649 32.027 30.300 0.131 0.000 1.147 24 R HN 0.882 nan 8.270 nan 0.000 0.447 25 A N 1.943 124.806 122.820 0.072 0.000 2.279 25 A HA 0.277 4.597 4.320 -0.000 0.000 0.303 25 A C 0.861 178.464 177.584 0.031 0.000 1.108 25 A CA -0.329 51.711 52.037 0.006 0.000 0.830 25 A CB 1.099 20.089 19.000 -0.016 0.000 1.106 25 A HN 0.919 nan 8.150 nan 0.000 0.493 26 S N -0.301 115.402 115.700 0.005 0.000 2.501 26 S HA 0.131 4.600 4.470 -0.000 0.000 0.220 26 S C 0.351 174.957 174.600 0.010 0.000 0.997 26 S CA 0.599 58.806 58.200 0.012 0.000 0.919 26 S CB -0.402 62.803 63.200 0.008 0.000 0.778 26 S HN 0.888 nan 8.310 nan 0.000 0.523 27 E N 0.556 120.758 120.200 0.003 0.000 2.383 27 E HA 0.380 4.730 4.350 -0.000 0.000 0.275 27 E C -1.220 175.384 176.600 0.007 0.000 0.918 27 E CA -1.125 55.278 56.400 0.006 0.000 0.764 27 E CB 0.448 30.154 29.700 0.010 0.000 1.252 27 E HN -0.061 nan 8.360 nan 0.000 0.449 28 N N 2.643 121.339 118.700 -0.006 0.000 2.417 28 N HA -0.024 4.716 4.740 -0.000 0.000 0.272 28 N C 0.471 176.022 175.510 0.067 0.000 1.304 28 N CA 0.264 53.279 53.050 -0.058 0.000 0.906 28 N CB 0.287 38.629 38.487 -0.240 0.000 1.135 28 N HN 0.678 nan 8.380 nan 0.000 0.483 29 I N 1.419 122.076 120.570 0.144 0.000 3.941 29 I HA 0.142 4.312 4.170 -0.000 0.000 0.335 29 I C 0.026 176.490 176.117 0.579 0.000 1.402 29 I CA -0.573 60.870 61.300 0.239 0.000 1.112 29 I CB -0.309 37.570 38.000 -0.202 0.000 1.043 29 I HN 0.292 nan 8.210 nan 0.000 0.395 30 Y N 2.072 122.522 120.300 0.249 0.000 2.836 30 Y HA -0.464 4.086 4.550 -0.000 0.000 0.470 30 Y C 2.208 178.234 175.900 0.209 0.000 1.158 30 Y CA 2.240 60.460 58.100 0.200 0.000 2.671 30 Y CB -1.769 36.827 38.460 0.226 0.000 1.183 30 Y HN 0.442 nan 8.280 nan 0.000 0.621 31 S N -2.352 113.542 115.700 0.323 0.000 2.559 31 S HA 0.250 4.720 4.470 -0.000 0.000 0.226 31 S C -0.049 174.653 174.600 0.171 0.000 1.030 31 S CA -0.017 58.276 58.200 0.156 0.000 0.956 31 S CB -0.109 63.022 63.200 -0.115 0.000 0.900 31 S HN 0.361 nan 8.310 nan 0.000 0.510 32 Y N 2.610 123.020 120.300 0.184 0.000 2.529 32 Y HA 0.581 5.130 4.550 -0.000 0.000 0.342 32 Y C -0.124 175.839 175.900 0.105 0.000 1.249 32 Y CA -0.544 57.523 58.100 -0.055 0.000 1.810 32 Y CB -0.341 38.047 38.460 -0.120 0.000 1.653 32 Y HN 0.253 nan 8.280 nan 0.000 0.451 33 L N 1.987 123.504 121.223 0.490 0.000 2.513 33 L HA 0.881 5.221 4.340 -0.000 0.000 0.261 33 L C -1.273 175.836 176.870 0.400 0.000 0.945 33 L CA -0.821 54.239 54.840 0.366 0.000 0.848 33 L CB 1.833 43.849 42.059 -0.071 0.000 1.334 33 L HN 0.292 nan 8.230 nan 0.000 0.407 34 A N 2.912 125.849 122.820 0.195 0.000 2.374 34 A HA 0.826 5.146 4.320 -0.000 0.000 0.317 34 A C -1.950 175.571 177.584 -0.105 0.000 1.094 34 A CA -0.420 51.660 52.037 0.072 0.000 0.765 34 A CB 0.807 19.820 19.000 0.023 0.000 1.268 34 A HN 0.677 nan 8.150 nan 0.000 0.438 35 W N 0.043 121.303 121.300 -0.066 0.000 2.570 35 W HA 0.667 5.327 4.660 -0.000 0.000 0.337 35 W C -1.081 175.261 176.519 -0.295 0.000 1.067 35 W CA 0.251 57.577 57.345 -0.031 0.000 1.229 35 W CB 1.439 30.882 29.460 -0.028 0.000 1.355 35 W HN 0.587 nan 8.180 nan 0.000 0.555 36 Y N 1.212 121.829 120.300 0.527 0.000 2.406 36 Y HA 0.272 4.822 4.550 -0.000 0.000 0.340 36 Y C -0.170 175.962 175.900 0.387 0.000 0.975 36 Y CA -1.289 57.062 58.100 0.419 0.000 1.056 36 Y CB 2.106 40.813 38.460 0.411 0.000 1.210 36 Y HN 0.312 nan 8.280 nan 0.000 0.448 37 Q N 3.618 123.615 119.800 0.328 0.000 2.325 37 Q HA 0.376 4.716 4.340 -0.000 0.000 0.262 37 Q C -1.345 174.678 176.000 0.037 0.000 0.968 37 Q CA -0.741 55.098 55.803 0.060 0.000 0.877 37 Q CB 1.479 30.220 28.738 0.005 0.000 1.253 37 Q HN 0.758 nan 8.270 nan 0.000 0.448 38 Q N 3.395 123.159 119.800 -0.060 0.000 2.316 38 Q HA 0.346 4.685 4.340 -0.000 0.000 0.264 38 Q C -1.464 174.512 176.000 -0.041 0.000 0.987 38 Q CA -0.760 55.055 55.803 0.020 0.000 0.852 38 Q CB 1.535 30.353 28.738 0.133 0.000 1.287 38 Q HN 0.457 nan 8.270 nan 0.000 0.448 39 K N 2.174 122.576 120.400 0.002 0.000 2.183 39 K HA 0.125 4.444 4.320 -0.000 0.000 0.274 39 K C -0.835 175.775 176.600 0.017 0.000 1.009 39 K CA -0.457 55.834 56.287 0.007 0.000 0.888 39 K CB 1.170 33.685 32.500 0.024 0.000 1.078 39 K HN 0.459 nan 8.250 nan 0.000 0.459 40 Q N 2.384 122.195 119.800 0.017 0.000 2.320 40 Q HA 0.056 4.395 4.340 -0.000 0.000 0.311 40 Q C 0.920 176.931 176.000 0.018 0.000 1.083 40 Q CA 2.146 57.961 55.803 0.020 0.000 1.001 40 Q CB -0.126 28.625 28.738 0.022 0.000 1.074 40 Q HN 0.813 nan 8.270 nan 0.000 0.379 41 G N 2.892 111.701 108.800 0.016 0.000 2.347 41 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.247 41 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.247 41 G C 0.087 174.994 174.900 0.012 0.000 1.037 41 G CA 0.613 45.720 45.100 0.012 0.000 0.622 41 G HN 0.579 nan 8.290 nan 0.000 0.521 42 K N 1.074 121.484 120.400 0.017 0.000 2.209 42 K HA 0.731 5.050 4.320 -0.000 0.000 0.238 42 K C 0.998 177.610 176.600 0.019 0.000 1.028 42 K CA 0.181 56.480 56.287 0.019 0.000 0.935 42 K CB 0.938 33.454 32.500 0.027 0.000 1.162 42 K HN 0.503 nan 8.250 nan 0.000 0.485 43 S N -0.425 115.289 115.700 0.023 0.000 2.738 43 S HA 0.606 5.076 4.470 -0.000 0.000 0.284 43 S C -2.541 172.090 174.600 0.051 0.000 1.146 43 S CA -1.465 56.747 58.200 0.020 0.000 0.997 43 S CB 1.088 64.293 63.200 0.008 0.000 1.081 43 S HN 0.197 nan 8.310 nan 0.000 0.553 44 P HA 0.267 nan 4.420 nan 0.000 0.275 44 P C -1.066 176.354 177.300 0.200 0.000 1.228 44 P CA -0.364 62.824 63.100 0.146 0.000 0.786 44 P CB 0.371 32.141 31.700 0.116 0.000 0.927 45 Q N 1.864 121.811 119.800 0.245 0.000 2.342 45 Q HA 0.515 4.855 4.340 -0.000 0.000 0.267 45 Q C -1.181 175.013 176.000 0.323 0.000 1.038 45 Q CA -0.833 55.111 55.803 0.236 0.000 0.832 45 Q CB 1.192 30.001 28.738 0.120 0.000 1.323 45 Q HN 0.218 nan 8.270 nan 0.000 0.448 46 F N 4.331 124.357 119.950 0.127 0.000 2.444 46 F HA 0.246 4.773 4.527 -0.000 0.000 0.360 46 F C -0.368 175.379 175.800 -0.088 0.000 1.106 46 F CA -0.907 57.086 58.000 -0.011 0.000 1.170 46 F CB 0.357 39.398 39.000 0.068 0.000 1.113 46 F HN 0.729 nan 8.300 nan 0.000 0.521 47 L N 4.571 125.464 121.223 -0.550 0.000 2.519 47 L HA 0.462 4.802 4.340 -0.000 0.000 0.194 47 L C -0.393 176.079 176.870 -0.664 0.000 1.072 47 L CA -0.160 54.309 54.840 -0.618 0.000 0.845 47 L CB -0.568 41.185 42.059 -0.510 0.000 1.138 47 L HN 0.170 nan 8.230 nan 0.000 0.487 48 V N 0.644 120.336 119.914 -0.370 0.000 2.604 48 V HA 0.503 4.623 4.120 -0.000 0.000 0.305 48 V C -1.202 175.016 176.094 0.207 0.000 1.043 48 V CA -0.629 61.614 62.300 -0.095 0.000 0.888 48 V CB 1.285 33.160 31.823 0.087 0.000 0.995 48 V HN 0.329 nan 8.190 nan 0.000 0.429 49 Y N 1.706 122.079 120.300 0.122 0.000 2.492 49 Y HA 0.709 5.259 4.550 -0.000 0.000 0.346 49 Y C -0.086 175.926 175.900 0.186 0.000 0.997 49 Y CA -1.409 56.784 58.100 0.155 0.000 1.025 49 Y CB 1.554 40.174 38.460 0.265 0.000 1.263 49 Y HN 0.651 nan 8.280 nan 0.000 0.454 50 N N 2.516 121.472 118.700 0.426 0.000 2.862 50 N HA -0.151 4.589 4.740 -0.000 0.000 0.248 50 N C 0.641 176.248 175.510 0.162 0.000 1.116 50 N CA 1.250 54.450 53.050 0.250 0.000 0.727 50 N CB -1.131 37.353 38.487 -0.005 0.000 1.083 50 N HN 1.742 nan 8.380 nan 0.000 0.555 51 A N -1.082 121.918 122.820 0.299 0.000 3.790 51 A HA -0.387 3.933 4.320 -0.000 0.000 0.269 51 A C 1.546 179.273 177.584 0.239 0.000 1.009 51 A CA 2.847 55.094 52.037 0.350 0.000 1.029 51 A CB -1.634 17.643 19.000 0.461 0.000 1.060 51 A HN 0.911 nan 8.150 nan 0.000 0.818 52 K N -2.340 118.111 120.400 0.085 0.000 2.620 52 K HA 0.176 4.496 4.320 -0.000 0.000 0.208 52 K C 0.521 177.074 176.600 -0.079 0.000 1.582 52 K CA 0.880 57.174 56.287 0.011 0.000 1.083 52 K CB -0.058 32.437 32.500 -0.009 0.000 1.420 52 K HN 0.872 nan 8.250 nan 0.000 0.582 53 T N 1.555 115.988 114.554 -0.202 0.000 2.806 53 T HA 0.486 4.836 4.350 -0.000 0.000 0.290 53 T C 0.107 174.631 174.700 -0.295 0.000 0.966 53 T CA -0.875 61.040 62.100 -0.308 0.000 1.060 53 T CB 0.536 69.125 68.868 -0.465 0.000 0.927 53 T HN 0.205 nan 8.240 nan 0.000 0.485 54 L N 3.511 124.628 121.223 -0.176 0.000 2.399 54 L HA 0.624 4.964 4.340 -0.000 0.000 0.266 54 L C 1.395 178.180 176.870 -0.141 0.000 1.114 54 L CA -1.184 53.555 54.840 -0.169 0.000 0.804 54 L CB 0.306 42.302 42.059 -0.104 0.000 1.146 54 L HN 0.867 nan 8.230 nan 0.000 0.451 55 G N 0.575 109.170 108.800 -0.341 0.000 2.569 55 G HA2 0.201 4.161 3.960 -0.000 0.000 0.249 55 G HA3 0.201 4.161 3.960 -0.000 0.000 0.249 55 G C -0.344 174.496 174.900 -0.100 0.000 1.216 55 G CA -0.548 44.384 45.100 -0.280 0.000 0.845 55 G HN 0.720 nan 8.290 nan 0.000 0.568 56 E N -0.264 119.943 120.200 0.013 0.000 2.608 56 E HA 0.283 4.633 4.350 -0.000 0.000 0.259 56 E C 1.252 177.857 176.600 0.008 0.000 0.951 56 E CA 1.280 57.697 56.400 0.029 0.000 0.945 56 E CB 0.319 30.055 29.700 0.060 0.000 0.916 56 E HN 0.991 nan 8.360 nan 0.000 0.477 57 G N 1.886 110.694 108.800 0.013 0.000 2.143 57 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.248 57 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.248 57 G C 0.145 175.055 174.900 0.016 0.000 0.991 57 G CA 0.096 45.208 45.100 0.019 0.000 0.689 57 G HN 0.390 nan 8.290 nan 0.000 0.522 58 V N 0.812 120.724 119.914 -0.003 0.000 2.567 58 V HA 0.489 4.608 4.120 -0.000 0.000 0.289 58 V C -1.285 174.873 176.094 0.107 0.000 1.049 58 V CA -1.565 60.747 62.300 0.020 0.000 0.969 58 V CB 1.514 33.288 31.823 -0.081 0.000 0.995 58 V HN 0.135 nan 8.190 nan 0.000 0.471 59 P HA 0.158 nan 4.420 nan 0.000 0.268 59 P C 0.409 177.790 177.300 0.135 0.000 1.204 59 P CA 0.141 63.355 63.100 0.191 0.000 0.768 59 P CB 0.574 32.413 31.700 0.231 0.000 0.842 60 S N 2.030 117.733 115.700 0.004 0.000 2.660 60 S HA -0.012 4.458 4.470 -0.000 0.000 0.223 60 S C 1.324 175.849 174.600 -0.125 0.000 0.963 60 S CA 0.363 58.541 58.200 -0.036 0.000 0.932 60 S CB -0.390 62.789 63.200 -0.036 0.000 0.775 60 S HN 0.425 nan 8.310 nan 0.000 0.531 61 R N 0.087 120.427 120.500 -0.267 0.000 2.200 61 R HA 0.134 4.474 4.340 -0.000 0.000 0.208 61 R C -0.203 175.803 176.300 -0.489 0.000 1.033 61 R CA 0.458 56.312 56.100 -0.409 0.000 1.000 61 R CB -0.063 29.896 30.300 -0.568 0.000 0.906 61 R HN 0.333 nan 8.270 nan 0.000 0.462 62 F N 1.068 120.945 119.950 -0.123 0.000 2.375 62 F HA 0.227 4.753 4.527 -0.000 0.000 0.333 62 F C 0.568 176.270 175.800 -0.164 0.000 1.104 62 F CA -0.384 57.513 58.000 -0.171 0.000 1.149 62 F CB 1.481 40.387 39.000 -0.158 0.000 1.190 62 F HN -0.119 nan 8.300 nan 0.000 0.533 63 S N 0.530 116.223 115.700 -0.012 0.000 2.570 63 S HA 0.623 5.092 4.470 -0.000 0.000 0.286 63 S C -0.837 173.701 174.600 -0.103 0.000 1.143 63 S CA -1.040 57.125 58.200 -0.057 0.000 0.921 63 S CB 0.845 64.003 63.200 -0.071 0.000 1.108 63 S HN 0.993 nan 8.310 nan 0.000 0.456 64 G N 1.160 109.931 108.800 -0.049 0.000 2.389 64 G HA2 0.747 4.707 3.960 -0.000 0.000 0.317 64 G HA3 0.747 4.707 3.960 -0.000 0.000 0.317 64 G C -0.322 174.606 174.900 0.047 0.000 1.137 64 G CA -0.344 44.765 45.100 0.016 0.000 0.870 64 G HN 1.666 nan 8.290 nan 0.000 0.496 65 S N -0.635 115.123 115.700 0.098 0.000 2.625 65 S HA 0.922 5.392 4.470 -0.000 0.000 0.271 65 S C -0.063 174.574 174.600 0.062 0.000 1.161 65 S CA -0.008 58.222 58.200 0.050 0.000 0.820 65 S CB 1.545 64.743 63.200 -0.004 0.000 1.137 65 S HN 2.602 nan 8.310 nan 0.000 0.470 66 G N -0.005 108.751 108.800 -0.074 0.000 2.663 66 G HA2 0.370 4.330 3.960 -0.000 0.000 0.686 66 G HA3 0.370 4.330 3.960 -0.000 0.000 0.686 66 G C -0.583 173.974 174.900 -0.572 0.000 1.288 66 G CA -0.294 44.641 45.100 -0.276 0.000 0.836 66 G HN 1.580 nan 8.290 nan 0.000 0.584 67 S N -1.168 114.015 115.700 -0.861 0.000 2.567 67 S HA 0.840 5.310 4.470 -0.000 0.000 0.270 67 S C 1.044 175.221 174.600 -0.705 0.000 1.152 67 S CA 1.270 58.974 58.200 -0.827 0.000 0.835 67 S CB 1.152 64.153 63.200 -0.331 0.000 1.115 67 S HN 2.889 nan 8.310 nan 0.000 0.459 68 G N 1.727 110.307 108.800 -0.366 0.000 5.306 68 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.318 68 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.318 68 G C 1.009 175.982 174.900 0.122 0.000 1.413 68 G CA 2.022 47.023 45.100 -0.164 0.000 0.981 68 G HN 1.532 nan 8.290 nan 0.000 0.788 69 T N -2.620 111.987 114.554 0.088 0.000 3.221 69 T HA 0.423 4.773 4.350 -0.000 0.000 0.250 69 T C 1.000 175.980 174.700 0.467 0.000 0.988 69 T CA 0.946 63.223 62.100 0.296 0.000 1.163 69 T CB 0.268 69.200 68.868 0.106 0.000 1.098 69 T HN 0.545 nan 8.240 nan 0.000 0.422 70 Q N 1.246 121.147 119.800 0.168 0.000 2.279 70 Q HA 0.552 4.891 4.340 -0.000 0.000 0.256 70 Q C -1.575 174.515 176.000 0.151 0.000 0.937 70 Q CA -0.180 55.758 55.803 0.224 0.000 0.933 70 Q CB 0.686 29.472 28.738 0.080 0.000 1.189 70 Q HN 0.375 nan 8.270 nan 0.000 0.417 71 F N -0.428 119.590 119.950 0.113 0.000 2.629 71 F HA 0.554 5.081 4.527 -0.000 0.000 0.316 71 F C 0.014 175.955 175.800 0.234 0.000 1.081 71 F CA -1.027 57.078 58.000 0.175 0.000 0.954 71 F CB 2.045 41.187 39.000 0.237 0.000 1.337 71 F HN 0.221 nan 8.300 nan 0.000 0.474 72 S N 1.065 117.010 115.700 0.409 0.000 2.533 72 S HA 0.642 5.111 4.470 -0.000 0.000 0.271 72 S C -2.043 172.501 174.600 -0.094 0.000 1.143 72 S CA -0.484 57.824 58.200 0.181 0.000 0.891 72 S CB 2.307 65.541 63.200 0.057 0.000 1.105 72 S HN 0.541 nan 8.310 nan 0.000 0.468 73 L N 3.024 123.935 121.223 -0.521 0.000 2.296 73 L HA 0.700 5.040 4.340 -0.000 0.000 0.286 73 L C -0.604 175.965 176.870 -0.501 0.000 1.023 73 L CA -0.092 54.236 54.840 -0.853 0.000 0.812 73 L CB 1.067 42.063 42.059 -1.772 0.000 1.223 73 L HN 0.657 nan 8.230 nan 0.000 0.421 74 K N 5.739 125.929 120.400 -0.349 0.000 2.413 74 K HA 0.609 4.928 4.320 -0.000 0.000 0.257 74 K C -1.555 174.898 176.600 -0.244 0.000 0.946 74 K CA -0.440 55.694 56.287 -0.255 0.000 0.823 74 K CB 1.056 33.449 32.500 -0.179 0.000 1.109 74 K HN 0.680 nan 8.250 nan 0.000 0.427 75 I N 4.234 124.637 120.570 -0.279 0.000 2.354 75 I HA 0.222 4.391 4.170 -0.000 0.000 0.286 75 I C -0.361 175.577 176.117 -0.299 0.000 1.007 75 I CA -0.844 60.233 61.300 -0.371 0.000 1.167 75 I CB 1.433 39.203 38.000 -0.384 0.000 1.320 75 I HN 0.507 nan 8.210 nan 0.000 0.458 76 N N 4.988 123.514 118.700 -0.290 0.000 2.408 76 N HA 0.076 4.816 4.740 -0.000 0.000 0.257 76 N C -0.106 175.288 175.510 -0.194 0.000 1.064 76 N CA 0.079 53.007 53.050 -0.202 0.000 0.952 76 N CB 1.505 39.894 38.487 -0.165 0.000 1.093 76 N HN 0.668 nan 8.380 nan 0.000 0.490 77 S N 2.272 117.886 115.700 -0.142 0.000 3.551 77 S HA -0.169 4.300 4.470 -0.000 0.000 0.547 77 S C 0.036 174.566 174.600 -0.116 0.000 0.699 77 S CA -0.422 57.716 58.200 -0.103 0.000 1.399 77 S CB -1.178 61.971 63.200 -0.085 0.000 0.922 77 S HN 0.460 nan 8.310 nan 0.000 0.818 78 L N 4.723 125.891 121.223 -0.093 0.000 2.559 78 L HA 0.181 4.521 4.340 -0.000 0.000 0.274 78 L C 1.097 177.994 176.870 0.045 0.000 1.205 78 L CA 0.264 55.059 54.840 -0.075 0.000 0.907 78 L CB 0.175 42.179 42.059 -0.091 0.000 1.153 78 L HN 0.553 nan 8.230 nan 0.000 0.490 79 L N 5.340 126.590 121.223 0.045 0.000 2.365 79 L HA 0.315 4.655 4.340 -0.000 0.000 0.267 79 L C -1.392 175.604 176.870 0.211 0.000 1.033 79 L CA -1.724 53.173 54.840 0.095 0.000 0.802 79 L CB 1.728 43.811 42.059 0.040 0.000 1.267 79 L HN 0.340 nan 8.230 nan 0.000 0.457 80 P HA -0.144 nan 4.420 nan 0.000 0.215 80 P C 0.740 178.165 177.300 0.209 0.000 1.153 80 P CA 1.107 64.311 63.100 0.173 0.000 0.853 80 P CB 0.286 32.031 31.700 0.075 0.000 0.788 81 E N -0.075 120.220 120.200 0.158 0.000 2.267 81 E HA -0.201 4.149 4.350 -0.000 0.000 0.197 81 E C 1.269 177.994 176.600 0.208 0.000 0.998 81 E CA 1.599 58.093 56.400 0.156 0.000 0.830 81 E CB -1.119 28.659 29.700 0.131 0.000 0.751 81 E HN 0.573 nan 8.360 nan 0.000 0.491 82 D N -0.977 119.572 120.400 0.248 0.000 2.354 82 D HA -0.063 4.577 4.640 -0.000 0.000 0.209 82 D C -0.097 176.340 176.300 0.229 0.000 1.015 82 D CA -0.268 53.912 54.000 0.300 0.000 0.867 82 D CB -0.240 40.791 40.800 0.386 0.000 0.933 82 D HN 0.004 nan 8.370 nan 0.000 0.520 83 F N 0.810 120.833 119.950 0.121 0.000 2.572 83 F HA 0.439 4.966 4.527 -0.000 0.000 0.370 83 F C 1.629 177.433 175.800 0.007 0.000 1.103 83 F CA 1.616 59.666 58.000 0.082 0.000 1.286 83 F CB 1.082 40.112 39.000 0.051 0.000 1.105 83 F HN 0.205 nan 8.300 nan 0.000 0.583 84 G N 1.087 109.923 108.800 0.060 0.000 2.564 84 G HA2 0.380 4.340 3.960 -0.000 0.000 0.139 84 G HA3 0.380 4.340 3.960 -0.000 0.000 0.139 84 G C -1.541 173.223 174.900 -0.226 0.000 1.147 84 G CA -0.278 44.770 45.100 -0.087 0.000 1.031 84 G HN 0.901 nan 8.290 nan 0.000 0.482 85 S N -0.635 114.825 115.700 -0.401 0.000 2.571 85 S HA 0.790 5.260 4.470 -0.000 0.000 0.284 85 S C -1.523 172.710 174.600 -0.612 0.000 1.128 85 S CA -0.686 57.274 58.200 -0.401 0.000 0.970 85 S CB 1.755 64.821 63.200 -0.224 0.000 1.039 85 S HN 0.727 nan 8.310 nan 0.000 0.485 86 Y N 0.644 120.837 120.300 -0.178 0.000 2.487 86 Y HA 0.646 5.195 4.550 -0.000 0.000 0.337 86 Y C -0.712 175.056 175.900 -0.220 0.000 1.076 86 Y CA -1.057 57.022 58.100 -0.036 0.000 1.115 86 Y CB 1.390 39.954 38.460 0.173 0.000 1.235 86 Y HN 0.739 nan 8.280 nan 0.000 0.468 87 Y N 0.985 121.593 120.300 0.513 0.000 2.354 87 Y HA 0.425 4.975 4.550 -0.000 0.000 0.330 87 Y C -0.543 175.556 175.900 0.333 0.000 1.011 87 Y CA -1.322 57.002 58.100 0.374 0.000 1.099 87 Y CB 1.522 40.152 38.460 0.284 0.000 1.179 87 Y HN 0.789 nan 8.280 nan 0.000 0.442 88 c N 2.844 121.480 118.600 0.059 0.000 2.307 88 c HA 0.619 5.189 4.570 -0.000 0.000 0.340 88 c C -0.332 173.686 174.090 -0.121 0.000 1.275 88 c CA -0.541 55.480 56.329 -0.513 0.000 1.811 88 c CB 0.557 42.240 42.510 -1.378 0.000 2.372 88 c HN 0.867 nan 8.230 nan 0.000 0.531 89 Q N 3.364 123.134 119.800 -0.050 0.000 2.333 89 Q HA 0.287 4.627 4.340 -0.000 0.000 0.267 89 Q C -0.824 175.113 176.000 -0.106 0.000 1.012 89 Q CA -0.238 55.435 55.803 -0.215 0.000 0.824 89 Q CB 1.157 29.611 28.738 -0.473 0.000 1.290 89 Q HN 1.036 nan 8.270 nan 0.000 0.449 90 H N 4.527 123.454 119.070 -0.239 0.000 2.803 90 H HA 0.022 4.578 4.556 -0.000 0.000 0.330 90 H C -0.058 175.255 175.328 -0.025 0.000 1.057 90 H CA 0.307 56.286 56.048 -0.114 0.000 1.458 90 H CB 0.580 30.265 29.762 -0.127 0.000 1.470 90 H HN 0.806 nan 8.280 nan 0.000 0.560 91 H N 4.347 123.385 119.070 -0.053 0.000 2.767 91 H HA 0.040 4.596 4.556 -0.000 0.000 0.260 91 H C -1.291 173.982 175.328 -0.092 0.000 1.172 91 H CA -0.527 55.445 56.048 -0.127 0.000 1.048 91 H CB -0.249 29.539 29.762 0.043 0.000 1.697 91 H HN 0.472 nan 8.280 nan 0.000 0.606 92 Y N 0.985 120.943 120.300 -0.570 0.000 2.524 92 Y HA 0.541 5.091 4.550 -0.000 0.000 0.344 92 Y C 0.481 176.081 175.900 -0.500 0.000 1.012 92 Y CA 1.021 58.831 58.100 -0.484 0.000 1.068 92 Y CB 1.851 39.854 38.460 -0.762 0.000 1.249 92 Y HN 0.523 nan 8.280 nan 0.000 0.468 93 G N 1.597 109.744 108.800 -1.089 0.000 2.295 93 G HA2 0.165 4.124 3.960 -0.000 0.000 0.195 93 G HA3 0.165 4.124 3.960 -0.000 0.000 0.195 93 G C -1.190 173.419 174.900 -0.485 0.000 1.269 93 G CA -0.405 44.289 45.100 -0.677 0.000 1.170 93 G HN 1.141 nan 8.290 nan 0.000 0.511 94 T N 0.418 114.790 114.554 -0.303 0.000 2.809 94 T HA 0.685 5.035 4.350 -0.000 0.000 0.284 94 T C -2.731 171.865 174.700 -0.173 0.000 0.992 94 T CA -1.185 60.783 62.100 -0.220 0.000 0.957 94 T CB 1.802 70.572 68.868 -0.164 0.000 0.942 94 T HN 0.517 nan 8.240 nan 0.000 0.439 95 P HA 0.158 nan 4.420 nan 0.000 0.263 95 P C -1.963 175.281 177.300 -0.093 0.000 1.175 95 P CA -0.685 62.340 63.100 -0.125 0.000 0.761 95 P CB -0.242 31.394 31.700 -0.106 0.000 0.794 96 P HA 0.249 nan 4.420 nan 0.000 0.280 96 P C -0.998 176.242 177.300 -0.101 0.000 1.244 96 P CA -0.087 62.968 63.100 -0.075 0.000 0.784 96 P CB 0.926 32.601 31.700 -0.042 0.000 0.913 97 L N 1.843 122.978 121.223 -0.146 0.000 2.334 97 L HA 0.381 4.721 4.340 -0.000 0.000 0.275 97 L C 0.928 177.680 176.870 -0.198 0.000 1.036 97 L CA -0.599 54.116 54.840 -0.209 0.000 0.807 97 L CB 1.507 43.361 42.059 -0.342 0.000 1.231 97 L HN 0.370 nan 8.230 nan 0.000 0.438 98 T N 0.709 115.184 114.554 -0.133 0.000 2.899 98 T HA 0.419 4.768 4.350 -0.000 0.000 0.295 98 T C -0.594 173.946 174.700 -0.266 0.000 1.033 98 T CA -0.036 62.005 62.100 -0.099 0.000 1.084 98 T CB 0.587 69.452 68.868 -0.004 0.000 0.979 98 T HN 0.076 nan 8.240 nan 0.000 0.532 99 F N 0.328 120.255 119.950 -0.038 0.000 2.522 99 F HA 0.588 5.115 4.527 -0.000 0.000 0.324 99 F C 0.968 176.762 175.800 -0.010 0.000 1.077 99 F CA -0.764 57.205 58.000 -0.052 0.000 0.944 99 F CB 1.527 40.443 39.000 -0.139 0.000 1.175 99 F HN 0.724 nan 8.300 nan 0.000 0.468 100 G N 0.512 109.456 108.800 0.240 0.000 2.572 100 G HA2 0.378 4.338 3.960 -0.000 0.000 0.261 100 G HA3 0.378 4.338 3.960 -0.000 0.000 0.261 100 G C 1.000 176.077 174.900 0.294 0.000 1.197 100 G CA -0.205 45.006 45.100 0.184 0.000 0.870 100 G HN 0.942 nan 8.290 nan 0.000 0.548 101 G N -0.688 108.244 108.800 0.220 0.000 2.479 101 G HA2 0.389 4.349 3.960 -0.000 0.000 0.220 101 G HA3 0.389 4.349 3.960 -0.000 0.000 0.220 101 G C 1.115 176.241 174.900 0.375 0.000 1.115 101 G CA 1.052 46.297 45.100 0.241 0.000 0.757 101 G HN 2.068 nan 8.290 nan 0.000 0.560 102 G N -2.160 106.835 108.800 0.324 0.000 2.722 102 G HA2 0.125 4.085 3.960 -0.000 0.000 0.686 102 G HA3 0.125 4.085 3.960 -0.000 0.000 0.686 102 G C -0.498 174.371 174.900 -0.052 0.000 1.282 102 G CA -0.274 44.785 45.100 -0.069 0.000 0.817 102 G HN 0.698 nan 8.290 nan 0.000 0.605 103 T N 2.335 116.842 114.554 -0.078 0.000 2.840 103 T HA 0.511 4.861 4.350 -0.000 0.000 0.287 103 T C 0.151 174.857 174.700 0.010 0.000 0.991 103 T CA -0.618 61.507 62.100 0.040 0.000 0.964 103 T CB 1.595 70.551 68.868 0.148 0.000 0.954 103 T HN 0.674 nan 8.240 nan 0.000 0.438 104 K N 3.616 124.016 120.400 0.001 0.000 2.253 104 K HA 0.363 4.683 4.320 -0.000 0.000 0.277 104 K C -0.695 175.938 176.600 0.054 0.000 1.053 104 K CA -0.794 55.489 56.287 -0.007 0.000 0.892 104 K CB 0.552 33.052 32.500 -0.000 0.000 1.102 104 K HN 0.360 nan 8.250 nan 0.000 0.469 105 L N 4.833 126.095 121.223 0.065 0.000 2.334 105 L HA 0.203 4.543 4.340 -0.000 0.000 0.286 105 L C -0.364 176.620 176.870 0.190 0.000 1.108 105 L CA 0.015 54.906 54.840 0.086 0.000 0.875 105 L CB 0.370 42.475 42.059 0.078 0.000 1.246 105 L HN 0.569 nan 8.230 nan 0.000 0.439 106 E N 3.266 123.601 120.200 0.225 0.000 2.319 106 E HA 0.404 4.754 4.350 -0.000 0.000 0.268 106 E C -0.629 176.259 176.600 0.480 0.000 1.050 106 E CA -0.399 56.173 56.400 0.286 0.000 0.878 106 E CB 0.809 30.599 29.700 0.150 0.000 1.066 106 E HN 0.462 nan 8.360 nan 0.000 0.406 107 I N 2.948 123.647 120.570 0.214 0.000 2.519 107 I HA 0.267 4.437 4.170 -0.000 0.000 0.287 107 I C 0.681 176.787 176.117 -0.019 0.000 1.047 107 I CA 0.216 61.411 61.300 -0.174 0.000 1.381 107 I CB 0.688 38.376 38.000 -0.521 0.000 1.417 107 I HN 0.380 nan 8.210 nan 0.000 0.540 108 K N 0.000 120.395 120.400 -0.008 0.000 2.780 108 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 108 K CA 0.000 56.298 56.287 0.018 0.000 0.838 108 K CB 0.000 32.544 32.500 0.074 0.000 1.064 108 K HN 0.000 nan 8.250 nan 0.000 0.543