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 2qux_1_Q DATA FIRST_RESID 1 DATA SEQUENCE SKTIVLSVGE ATRTLTEIQS TXDRQIFEEK VGPLVGRLRL TASLRQNGAK DATA SEQUENCE TAYRVNLKLD QADVXXXGXX XXXXLPKVRY TQVWSHDVTI VANSTEASRK DATA SEQUENCE SLYDLTKSLV ATSQVEDLVV NLVPLGR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.612 174.600 0.019 0.000 1.055 1 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 2 K N 2.799 123.213 120.400 0.023 0.000 2.382 2 K HA 0.410 4.730 4.320 0.000 0.000 0.275 2 K C -0.055 176.654 176.600 0.183 0.000 1.009 2 K CA 0.535 56.872 56.287 0.084 0.000 0.970 2 K CB 0.794 33.350 32.500 0.092 0.000 0.934 2 K HN 0.488 nan 8.250 nan 0.000 0.479 3 T N -0.713 113.965 114.554 0.206 0.000 2.865 3 T HA 0.601 4.951 4.350 0.000 0.000 0.294 3 T C -0.680 174.081 174.700 0.102 0.000 1.119 3 T CA -0.936 61.303 62.100 0.230 0.000 1.007 3 T CB 1.166 70.103 68.868 0.115 0.000 1.225 3 T HN 0.540 nan 8.240 nan 0.000 0.515 4 I N 1.516 122.073 120.570 -0.022 0.000 2.478 4 I HA 0.672 4.842 4.170 0.000 0.000 0.287 4 I C -1.235 174.831 176.117 -0.086 0.000 1.042 4 I CA -1.184 60.020 61.300 -0.159 0.000 1.067 4 I CB 1.481 39.225 38.000 -0.426 0.000 1.233 4 I HN 0.665 nan 8.210 nan 0.000 0.431 5 V N 8.452 128.328 119.914 -0.062 0.000 2.398 5 V HA 0.552 4.672 4.120 0.000 0.000 0.286 5 V C -0.826 175.237 176.094 -0.051 0.000 1.026 5 V CA -0.419 61.857 62.300 -0.039 0.000 0.868 5 V CB 1.624 33.435 31.823 -0.021 0.000 0.982 5 V HN 0.622 nan 8.190 nan 0.000 0.443 6 L N 6.120 127.315 121.223 -0.046 0.000 2.305 6 L HA 0.535 4.875 4.340 0.000 0.000 0.284 6 L C 0.217 177.066 176.870 -0.034 0.000 1.013 6 L CA -0.313 54.497 54.840 -0.050 0.000 0.819 6 L CB 1.821 43.846 42.059 -0.057 0.000 1.227 6 L HN 0.531 nan 8.230 nan 0.000 0.417 7 S N 2.477 118.157 115.700 -0.033 0.000 2.399 7 S HA 0.239 4.709 4.470 0.000 0.000 0.301 7 S C 0.249 174.834 174.600 -0.025 0.000 1.093 7 S CA -0.491 57.694 58.200 -0.024 0.000 1.077 7 S CB 0.962 64.149 63.200 -0.021 0.000 0.980 7 S HN 0.330 nan 8.310 nan 0.000 0.494 8 V N 4.931 124.834 119.914 -0.019 0.000 2.223 8 V HA 0.396 4.516 4.120 0.000 0.000 0.249 8 V C 1.376 177.464 176.094 -0.010 0.000 1.233 8 V CA 0.544 62.835 62.300 -0.015 0.000 1.131 8 V CB -1.021 30.797 31.823 -0.009 0.000 1.298 8 V HN 1.169 nan 8.190 nan 0.000 0.498 9 G N 4.269 113.062 108.800 -0.011 0.000 2.602 9 G HA2 -0.415 3.545 3.960 0.000 0.000 0.310 9 G HA3 -0.415 3.545 3.960 0.000 0.000 0.310 9 G C 0.938 175.834 174.900 -0.007 0.000 1.183 9 G CA 0.864 45.959 45.100 -0.008 0.000 0.979 9 G HN 0.627 nan 8.290 nan 0.000 0.545 10 E N 1.345 121.543 120.200 -0.005 0.000 2.076 10 E HA 0.451 4.801 4.350 0.000 0.000 0.190 10 E C 1.890 178.488 176.600 -0.004 0.000 0.979 10 E CA 1.445 57.842 56.400 -0.004 0.000 0.807 10 E CB -0.574 29.125 29.700 -0.002 0.000 0.761 10 E HN 1.198 nan 8.360 nan 0.000 0.454 11 A N 0.510 123.329 122.820 -0.003 0.000 2.425 11 A HA 0.422 4.742 4.320 0.000 0.000 0.249 11 A C 0.348 177.929 177.584 -0.006 0.000 1.084 11 A CA 0.293 52.328 52.037 -0.003 0.000 0.781 11 A CB 0.026 19.025 19.000 -0.001 0.000 1.019 11 A HN 0.318 nan 8.150 nan 0.000 0.490 12 T N 0.119 114.670 114.554 -0.005 0.000 2.932 12 T HA 0.778 5.128 4.350 0.000 0.000 0.289 12 T C -0.421 174.276 174.700 -0.005 0.000 1.039 12 T CA -0.892 61.203 62.100 -0.008 0.000 1.024 12 T CB 1.299 70.162 68.868 -0.008 0.000 1.090 12 T HN 0.650 nan 8.240 nan 0.000 0.496 13 R N 1.051 121.546 120.500 -0.008 0.000 2.518 13 R HA 0.424 4.764 4.340 0.000 0.000 0.296 13 R C -1.111 175.187 176.300 -0.002 0.000 1.080 13 R CA -0.621 55.477 56.100 -0.002 0.000 0.922 13 R CB 2.113 32.411 30.300 -0.003 0.000 1.184 13 R HN 0.732 nan 8.270 nan 0.000 0.445 14 T N 4.791 119.350 114.554 0.008 0.000 2.738 14 T HA 0.341 4.691 4.350 0.000 0.000 0.298 14 T C 0.279 175.003 174.700 0.040 0.000 0.962 14 T CA -0.427 61.684 62.100 0.018 0.000 0.972 14 T CB 0.457 69.337 68.868 0.021 0.000 0.928 14 T HN 0.217 nan 8.240 nan 0.000 0.474 15 L N 3.458 124.713 121.223 0.053 0.000 2.292 15 L HA 0.446 4.786 4.340 0.000 0.000 0.284 15 L C 0.610 177.618 176.870 0.229 0.000 1.065 15 L CA -0.599 54.312 54.840 0.119 0.000 0.806 15 L CB 0.963 43.085 42.059 0.105 0.000 1.175 15 L HN 0.519 nan 8.230 nan 0.000 0.431 16 T N 2.033 116.708 114.554 0.202 0.000 2.797 16 T HA 0.169 4.519 4.350 0.000 0.000 0.279 16 T C -0.219 174.504 174.700 0.039 0.000 0.991 16 T CA -0.522 61.669 62.100 0.151 0.000 0.979 16 T CB 1.590 70.493 68.868 0.059 0.000 0.943 16 T HN 0.514 nan 8.240 nan 0.000 0.444 17 E N 2.445 122.542 120.200 -0.170 0.000 2.376 17 E HA 0.127 4.477 4.350 0.000 0.000 0.266 17 E C 0.851 177.247 176.600 -0.340 0.000 1.009 17 E CA -0.062 55.921 56.400 -0.695 0.000 0.902 17 E CB 0.383 29.600 29.700 -0.805 0.000 0.972 17 E HN 0.708 nan 8.360 nan 0.000 0.439 18 I N 0.809 121.192 120.570 -0.312 0.000 4.032 18 I HA 0.243 4.413 4.170 0.000 0.000 0.313 18 I C 0.363 176.394 176.117 -0.143 0.000 1.272 18 I CA -0.271 60.932 61.300 -0.162 0.000 1.307 18 I CB 0.636 38.580 38.000 -0.092 0.000 1.155 18 I HN 0.350 nan 8.210 nan 0.000 0.431 19 Q N 1.374 121.066 119.800 -0.179 0.000 2.472 19 Q HA 0.358 4.698 4.340 0.000 0.000 0.281 19 Q C -1.598 174.320 176.000 -0.137 0.000 0.997 19 Q CA -0.388 55.342 55.803 -0.122 0.000 0.828 19 Q CB 2.538 31.234 28.738 -0.071 0.000 1.443 19 Q HN 0.122 nan 8.270 nan 0.000 0.390 20 S N 2.084 117.730 115.700 -0.089 0.000 2.564 20 S HA 0.256 4.726 4.470 0.000 0.000 0.141 20 S C -0.403 174.180 174.600 -0.028 0.000 1.474 20 S CA 0.182 58.344 58.200 -0.062 0.000 1.236 20 S CB -0.130 63.024 63.200 -0.076 0.000 1.481 20 S HN 0.717 nan 8.310 nan 0.000 0.397 24 R N 0.048 120.569 120.500 0.035 0.000 2.875 24 R HA 0.796 5.136 4.340 0.000 0.000 0.251 24 R C -0.547 175.776 176.300 0.038 0.000 1.123 24 R CA -0.580 55.545 56.100 0.042 0.000 1.064 24 R CB 1.614 31.935 30.300 0.035 0.000 1.205 24 R HN 0.020 nan 8.270 nan 0.000 0.503 25 Q N 0.920 120.754 119.800 0.057 0.000 2.378 25 Q HA 0.408 4.748 4.340 0.000 0.000 0.262 25 Q C -1.604 174.448 176.000 0.087 0.000 0.978 25 Q CA -0.333 55.504 55.803 0.056 0.000 0.918 25 Q CB 2.484 31.332 28.738 0.184 0.000 1.415 25 Q HN 0.475 nan 8.270 nan 0.000 0.409 26 I N 2.267 122.810 120.570 -0.045 0.000 2.582 26 I HA 0.558 4.728 4.170 0.000 0.000 0.292 26 I C -1.114 174.913 176.117 -0.150 0.000 1.066 26 I CA -0.731 60.583 61.300 0.022 0.000 1.053 26 I CB 1.395 39.396 38.000 0.001 0.000 1.241 26 I HN 0.425 nan 8.210 nan 0.000 0.421 27 F N 2.988 122.943 119.950 0.009 0.000 2.563 27 F HA 0.596 5.123 4.527 0.000 0.000 0.316 27 F C 0.018 175.822 175.800 0.007 0.000 1.076 27 F CA -0.621 57.382 58.000 0.005 0.000 0.921 27 F CB 2.056 41.057 39.000 0.002 0.000 1.209 27 F HN 0.352 nan 8.300 nan 0.000 0.462 28 E N 0.446 120.750 120.200 0.174 0.000 2.356 28 E HA 0.160 4.510 4.350 0.000 0.000 0.275 28 E C -1.501 175.150 176.600 0.085 0.000 0.904 28 E CA -0.873 55.588 56.400 0.100 0.000 0.757 28 E CB 2.448 32.179 29.700 0.052 0.000 1.232 28 E HN 0.568 nan 8.360 nan 0.000 0.442 29 E N 2.724 122.961 120.200 0.061 0.000 2.070 29 E HA 0.067 4.417 4.350 0.000 0.000 0.282 29 E C -0.734 175.885 176.600 0.031 0.000 1.104 29 E CA -0.015 56.412 56.400 0.045 0.000 0.876 29 E CB 0.456 30.175 29.700 0.032 0.000 1.055 29 E HN 0.187 nan 8.360 nan 0.000 0.401 30 K N 3.545 123.962 120.400 0.029 0.000 2.333 30 K HA 0.228 4.548 4.320 0.000 0.000 0.241 30 K C -0.978 175.630 176.600 0.013 0.000 1.193 30 K CA -0.159 56.139 56.287 0.018 0.000 1.142 30 K CB 0.507 33.016 32.500 0.015 0.000 1.731 30 K HN 0.183 nan 8.250 nan 0.000 0.344 31 V N 0.366 120.287 119.914 0.011 0.000 2.777 31 V HA 0.474 4.594 4.120 0.000 0.000 0.306 31 V C 0.512 176.610 176.094 0.005 0.000 1.112 31 V CA -0.454 61.851 62.300 0.008 0.000 0.917 31 V CB 1.643 33.472 31.823 0.010 0.000 1.018 31 V HN 0.906 nan 8.190 nan 0.000 0.426 32 G N 6.228 115.029 108.800 0.003 0.000 2.552 32 G HA2 -0.126 3.834 3.960 0.000 0.000 0.265 32 G HA3 -0.126 3.834 3.960 0.000 0.000 0.265 32 G C -2.211 172.689 174.900 -0.000 0.000 1.234 32 G CA 0.018 45.119 45.100 0.000 0.000 0.944 32 G HN 0.805 nan 8.290 nan 0.000 0.568 33 P HA 0.493 nan 4.420 nan 0.000 0.278 33 P C 0.835 178.134 177.300 -0.002 0.000 1.266 33 P CA -0.265 62.834 63.100 -0.003 0.000 0.807 33 P CB 0.507 32.203 31.700 -0.006 0.000 1.094 34 L N -1.137 120.085 121.223 -0.002 0.000 2.783 34 L HA 0.224 4.564 4.340 0.000 0.000 0.236 34 L C 1.007 177.875 176.870 -0.002 0.000 1.225 34 L CA -0.303 54.536 54.840 -0.000 0.000 1.026 34 L CB -0.365 41.694 42.059 0.000 0.000 1.314 34 L HN -0.096 nan 8.230 nan 0.000 0.489 35 V N 0.900 120.811 119.914 -0.006 0.000 2.273 35 V HA 0.077 4.197 4.120 0.000 0.000 0.242 35 V C 1.692 177.780 176.094 -0.011 0.000 1.035 35 V CA 1.718 64.013 62.300 -0.009 0.000 1.013 35 V CB -0.333 31.481 31.823 -0.014 0.000 0.652 35 V HN 0.657 nan 8.190 nan 0.000 0.452 36 G N 0.334 109.125 108.800 -0.015 0.000 4.951 36 G HA2 0.346 4.306 3.960 0.000 0.000 0.282 36 G HA3 0.346 4.306 3.960 0.000 0.000 0.282 36 G C -0.047 174.848 174.900 -0.008 0.000 1.301 36 G CA -0.552 44.537 45.100 -0.018 0.000 0.975 36 G HN 0.201 nan 8.290 nan 0.000 0.589 37 R N 0.073 120.574 120.500 0.003 0.000 2.594 37 R HA 0.252 4.592 4.340 0.000 0.000 0.272 37 R C -0.042 176.272 176.300 0.023 0.000 1.074 37 R CA -0.663 55.444 56.100 0.012 0.000 1.105 37 R CB 1.299 31.610 30.300 0.017 0.000 1.008 37 R HN 0.282 nan 8.270 nan 0.000 0.472 38 L N 3.202 124.441 121.223 0.027 0.000 2.477 38 L HA 0.079 4.419 4.340 0.000 0.000 0.272 38 L C -0.058 176.844 176.870 0.053 0.000 1.157 38 L CA 0.872 55.734 54.840 0.037 0.000 0.889 38 L CB 0.145 42.223 42.059 0.032 0.000 1.158 38 L HN 0.493 nan 8.230 nan 0.000 0.473 39 R N 5.212 125.749 120.500 0.062 0.000 2.439 39 R HA 0.528 4.868 4.340 0.000 0.000 0.310 39 R C -1.685 174.671 176.300 0.094 0.000 0.955 39 R CA -0.886 55.263 56.100 0.082 0.000 0.853 39 R CB 1.183 31.525 30.300 0.069 0.000 1.171 39 R HN 0.668 nan 8.270 nan 0.000 0.449 40 L N 3.580 124.876 121.223 0.122 0.000 2.289 40 L HA 0.480 4.820 4.340 0.000 0.000 0.285 40 L C -1.084 175.894 176.870 0.181 0.000 1.049 40 L CA 0.372 55.283 54.840 0.119 0.000 0.804 40 L CB 2.008 44.093 42.059 0.044 0.000 1.195 40 L HN 0.656 nan 8.230 nan 0.000 0.428 41 T N 4.867 119.507 114.554 0.143 0.000 2.812 41 T HA 0.812 5.163 4.350 0.000 0.000 0.282 41 T C -0.616 174.162 174.700 0.130 0.000 0.990 41 T CA -0.404 61.783 62.100 0.145 0.000 0.960 41 T CB 1.445 70.376 68.868 0.106 0.000 0.948 41 T HN 0.787 nan 8.240 nan 0.000 0.438 42 A N 2.750 125.657 122.820 0.144 0.000 2.350 42 A HA 0.923 5.243 4.320 0.000 0.000 0.324 42 A C -0.016 177.626 177.584 0.096 0.000 1.118 42 A CA -0.753 51.352 52.037 0.113 0.000 0.783 42 A CB 1.089 20.160 19.000 0.118 0.000 1.236 42 A HN 0.957 nan 8.150 nan 0.000 0.457 43 S N 0.794 116.543 115.700 0.081 0.000 2.579 43 S HA 0.792 5.262 4.470 0.000 0.000 0.272 43 S C -1.444 173.198 174.600 0.070 0.000 1.141 43 S CA -0.653 57.589 58.200 0.071 0.000 0.843 43 S CB 1.483 64.722 63.200 0.066 0.000 1.122 43 S HN 1.659 nan 8.310 nan 0.000 0.468 44 L N 1.682 122.947 121.223 0.070 0.000 2.470 44 L HA 0.808 5.148 4.340 0.000 0.000 0.268 44 L C -0.579 176.353 176.870 0.104 0.000 0.964 44 L CA -0.285 54.607 54.840 0.086 0.000 0.839 44 L CB 1.815 43.912 42.059 0.064 0.000 1.276 44 L HN 1.117 nan 8.230 nan 0.000 0.403 45 R N 2.770 123.346 120.500 0.127 0.000 2.885 45 R HA 0.766 5.106 4.340 0.000 0.000 0.260 45 R C -1.299 175.074 176.300 0.122 0.000 1.107 45 R CA -1.049 55.115 56.100 0.107 0.000 0.978 45 R CB 1.517 31.857 30.300 0.066 0.000 1.227 45 R HN 0.585 nan 8.270 nan 0.000 0.473 46 Q N 0.534 120.355 119.800 0.035 0.000 2.351 46 Q HA 0.296 4.636 4.340 0.000 0.000 0.273 46 Q C -0.798 175.169 176.000 -0.055 0.000 1.077 46 Q CA -1.292 54.466 55.803 -0.075 0.000 0.843 46 Q CB 2.027 30.675 28.738 -0.149 0.000 1.367 46 Q HN 0.684 nan 8.270 nan 0.000 0.449 47 N N -0.359 118.291 118.700 -0.084 0.000 2.379 47 N HA 0.085 4.825 4.740 0.000 0.000 0.260 47 N C 0.923 176.402 175.510 -0.052 0.000 1.254 47 N CA 0.306 53.326 53.050 -0.051 0.000 0.958 47 N CB 0.017 38.477 38.487 -0.045 0.000 1.208 47 N HN 0.670 nan 8.380 nan 0.000 0.532 48 G N -0.144 108.636 108.800 -0.033 0.000 2.672 48 G HA2 -0.179 3.781 3.960 0.000 0.000 0.218 48 G HA3 -0.179 3.781 3.960 0.000 0.000 0.218 48 G C 0.475 175.354 174.900 -0.035 0.000 1.238 48 G CA 1.783 46.866 45.100 -0.027 0.000 0.791 48 G HN 0.982 nan 8.290 nan 0.000 0.606 49 A N -0.275 122.522 122.820 -0.038 0.000 2.425 49 A HA 0.514 4.834 4.320 0.000 0.000 0.249 49 A C 0.546 178.089 177.584 -0.070 0.000 1.084 49 A CA -0.348 51.664 52.037 -0.043 0.000 0.781 49 A CB 0.424 19.403 19.000 -0.035 0.000 1.019 49 A HN 0.207 nan 8.150 nan 0.000 0.490 50 K N 2.638 122.992 120.400 -0.076 0.000 2.737 50 K HA 0.085 4.405 4.320 0.000 0.000 0.251 50 K C 0.863 177.375 176.600 -0.147 0.000 1.280 50 K CA 0.736 56.949 56.287 -0.123 0.000 1.219 50 K CB -0.743 31.700 32.500 -0.095 0.000 1.587 50 K HN 0.853 nan 8.250 nan 0.000 0.279 51 T N -3.395 111.070 114.554 -0.148 0.000 2.975 51 T HA 0.410 4.760 4.350 0.000 0.000 0.261 51 T C 0.527 175.149 174.700 -0.131 0.000 0.984 51 T CA -0.248 61.784 62.100 -0.113 0.000 0.911 51 T CB 0.559 69.391 68.868 -0.059 0.000 1.127 51 T HN 0.170 nan 8.240 nan 0.000 0.514 52 A N 0.389 123.088 122.820 -0.202 0.000 2.547 52 A HA 0.701 5.021 4.320 0.000 0.000 0.297 52 A C -1.820 175.626 177.584 -0.230 0.000 1.056 52 A CA -0.997 50.956 52.037 -0.139 0.000 0.688 52 A CB 1.033 20.013 19.000 -0.033 0.000 1.282 52 A HN 0.302 nan 8.150 nan 0.000 0.400 53 Y N 1.190 121.500 120.300 0.017 0.000 2.352 53 Y HA 0.629 5.179 4.550 0.000 0.000 0.326 53 Y C 0.829 176.744 175.900 0.024 0.000 1.166 53 Y CA -0.432 57.679 58.100 0.019 0.000 1.182 53 Y CB 1.250 39.721 38.460 0.017 0.000 1.216 53 Y HN 0.495 nan 8.280 nan 0.000 0.474 54 R N 2.140 122.751 120.500 0.185 0.000 2.320 54 R HA 0.395 4.735 4.340 0.000 0.000 0.319 54 R C -1.466 174.906 176.300 0.121 0.000 0.969 54 R CA -0.746 55.429 56.100 0.126 0.000 0.857 54 R CB 1.193 31.544 30.300 0.085 0.000 1.160 54 R HN 0.434 nan 8.270 nan 0.000 0.491 55 V N 4.205 124.183 119.914 0.106 0.000 2.461 55 V HA 0.199 4.320 4.120 0.000 0.000 0.275 55 V C 0.111 176.260 176.094 0.092 0.000 1.047 55 V CA -0.516 61.834 62.300 0.083 0.000 0.955 55 V CB 1.027 32.886 31.823 0.060 0.000 0.988 55 V HN 0.532 nan 8.190 nan 0.000 0.471 56 N N 4.176 122.931 118.700 0.091 0.000 2.342 56 N HA 0.727 5.467 4.740 0.000 0.000 0.293 56 N C -1.147 174.430 175.510 0.110 0.000 1.026 56 N CA -0.456 52.659 53.050 0.107 0.000 0.857 56 N CB 2.176 40.720 38.487 0.094 0.000 1.256 56 N HN 0.552 nan 8.380 nan 0.000 0.484 57 L N 1.117 122.431 121.223 0.152 0.000 2.431 57 L HA 0.611 4.951 4.340 0.000 0.000 0.266 57 L C -1.099 175.912 176.870 0.235 0.000 0.978 57 L CA -0.469 54.460 54.840 0.149 0.000 0.822 57 L CB 1.601 43.704 42.059 0.073 0.000 1.310 57 L HN 0.534 nan 8.230 nan 0.000 0.409 58 K N 4.282 124.791 120.400 0.182 0.000 2.553 58 K HA 0.596 4.916 4.320 0.000 0.000 0.250 58 K C -2.232 174.454 176.600 0.143 0.000 0.953 58 K CA -0.630 55.761 56.287 0.173 0.000 0.800 58 K CB 1.686 34.263 32.500 0.129 0.000 1.243 58 K HN 0.559 nan 8.250 nan 0.000 0.435 59 L N 4.161 125.476 121.223 0.153 0.000 2.298 59 L HA 0.432 4.773 4.340 0.000 0.000 0.284 59 L C -1.281 175.664 176.870 0.124 0.000 1.013 59 L CA -0.076 54.834 54.840 0.117 0.000 0.824 59 L CB 1.414 43.531 42.059 0.096 0.000 1.221 59 L HN 0.635 nan 8.230 nan 0.000 0.418 60 D N 4.771 125.231 120.400 0.099 0.000 2.274 60 D HA 0.190 4.830 4.640 0.000 0.000 0.239 60 D C -0.679 175.667 176.300 0.077 0.000 1.104 60 D CA -0.025 54.028 54.000 0.089 0.000 0.840 60 D CB 1.785 42.628 40.800 0.072 0.000 1.100 60 D HN 0.484 nan 8.370 nan 0.000 0.477 61 Q N 1.775 121.625 119.800 0.084 0.000 2.413 61 Q HA 0.483 4.823 4.340 0.000 0.000 0.258 61 Q C -1.118 174.910 176.000 0.045 0.000 1.037 61 Q CA -0.727 55.115 55.803 0.065 0.000 0.764 61 Q CB 1.305 30.093 28.738 0.084 0.000 1.217 61 Q HN 0.542 nan 8.270 nan 0.000 0.490 62 A N 3.443 126.266 122.820 0.004 0.000 2.371 62 A HA 0.239 4.559 4.320 0.000 0.000 0.257 62 A C -0.553 176.951 177.584 -0.133 0.000 1.089 62 A CA -0.224 51.778 52.037 -0.059 0.000 0.794 62 A CB 0.569 19.539 19.000 -0.049 0.000 1.029 62 A HN 0.766 nan 8.150 nan 0.000 0.488 63 D N 0.241 120.448 120.400 -0.321 0.000 2.329 63 D HA 0.475 5.115 4.640 0.000 0.000 0.232 63 D C -0.045 176.092 176.300 -0.271 0.000 1.088 63 D CA 0.222 53.997 54.000 -0.374 0.000 0.835 63 D CB 1.261 41.575 40.800 -0.811 0.000 1.078 63 D HN 0.518 nan 8.370 nan 0.000 0.495 76 P HA 0.342 nan 4.420 nan 0.000 0.281 76 P C -1.555 175.734 177.300 -0.020 0.000 1.252 76 P CA -0.328 62.760 63.100 -0.020 0.000 0.778 76 P CB 1.703 33.392 31.700 -0.019 0.000 0.895 77 K N 2.001 122.385 120.400 -0.027 0.000 2.523 77 K HA 0.306 4.626 4.320 0.000 0.000 0.257 77 K C -1.194 175.378 176.600 -0.047 0.000 0.932 77 K CA -0.882 55.389 56.287 -0.027 0.000 0.812 77 K CB 2.723 35.213 32.500 -0.017 0.000 1.326 77 K HN 0.150 nan 8.250 nan 0.000 0.433 78 V N 5.632 125.517 119.914 -0.047 0.000 2.415 78 V HA 0.106 4.226 4.120 0.000 0.000 0.267 78 V C 1.409 177.455 176.094 -0.080 0.000 1.042 78 V CA 0.151 62.405 62.300 -0.078 0.000 1.000 78 V CB 0.710 32.502 31.823 -0.052 0.000 1.015 78 V HN 0.796 nan 8.190 nan 0.000 0.478 79 R N 3.777 124.180 120.500 -0.161 0.000 2.061 79 R HA 0.038 4.378 4.340 0.000 0.000 0.230 79 R C -0.076 176.236 176.300 0.021 0.000 1.140 79 R CA 1.531 57.571 56.100 -0.101 0.000 0.940 79 R CB 0.054 30.229 30.300 -0.208 0.000 0.839 79 R HN 0.834 nan 8.270 nan 0.000 0.429 80 Y N -2.962 117.345 120.300 0.011 0.000 2.624 80 Y HA 0.415 4.965 4.550 0.000 0.000 0.334 80 Y C -1.020 174.889 175.900 0.016 0.000 1.155 80 Y CA -1.711 56.396 58.100 0.012 0.000 1.046 80 Y CB 1.015 39.481 38.460 0.009 0.000 1.316 80 Y HN -0.101 nan 8.280 nan 0.000 0.457 81 T N -0.047 114.632 114.554 0.207 0.000 2.792 81 T HA 0.608 4.958 4.350 0.000 0.000 0.280 81 T C -1.019 173.800 174.700 0.200 0.000 0.990 81 T CA -0.715 61.475 62.100 0.150 0.000 0.960 81 T CB 1.457 70.373 68.868 0.079 0.000 0.939 81 T HN 0.750 nan 8.240 nan 0.000 0.439 82 Q N 2.018 121.939 119.800 0.203 0.000 2.274 82 Q HA 0.719 5.059 4.340 0.000 0.000 0.260 82 Q C -0.969 175.107 176.000 0.127 0.000 0.974 82 Q CA -1.135 54.758 55.803 0.151 0.000 0.876 82 Q CB 2.518 31.357 28.738 0.169 0.000 1.297 82 Q HN 0.641 nan 8.270 nan 0.000 0.446 83 V N 1.268 121.244 119.914 0.104 0.000 2.876 83 V HA 0.473 4.594 4.120 0.000 0.000 0.312 83 V C -1.388 174.799 176.094 0.154 0.000 1.085 83 V CA -0.953 61.421 62.300 0.123 0.000 0.945 83 V CB 2.489 34.364 31.823 0.086 0.000 1.017 83 V HN 0.759 nan 8.190 nan 0.000 0.428 84 W N 4.414 125.703 121.300 -0.018 0.000 2.631 84 W HA 0.674 5.334 4.660 0.000 0.000 0.321 84 W C -0.152 176.288 176.519 -0.132 0.000 1.004 84 W CA -0.750 56.544 57.345 -0.085 0.000 1.291 84 W CB 1.766 31.188 29.460 -0.063 0.000 1.300 84 W HN 0.737 nan 8.180 nan 0.000 0.422 85 S N 4.303 120.113 115.700 0.184 0.000 2.638 85 S HA 0.684 5.155 4.470 0.000 0.000 0.298 85 S C -0.890 173.669 174.600 -0.069 0.000 1.111 85 S CA -0.423 57.835 58.200 0.097 0.000 1.027 85 S CB 2.381 65.636 63.200 0.091 0.000 1.064 85 S HN 0.465 nan 8.310 nan 0.000 0.525 86 H N 0.707 119.887 119.070 0.183 0.000 2.637 86 H HA 0.543 5.099 4.556 0.000 0.000 0.363 86 H C -1.489 173.900 175.328 0.102 0.000 1.131 86 H CA -0.487 55.651 56.048 0.150 0.000 1.183 86 H CB 2.018 31.844 29.762 0.106 0.000 1.637 86 H HN 0.738 nan 8.280 nan 0.000 0.531 87 D N 2.785 123.301 120.400 0.192 0.000 2.476 87 D HA 0.232 4.872 4.640 0.000 0.000 0.251 87 D C -1.164 175.208 176.300 0.121 0.000 1.291 87 D CA -0.462 53.616 54.000 0.132 0.000 0.939 87 D CB 1.178 42.032 40.800 0.091 0.000 1.221 87 D HN 0.155 nan 8.370 nan 0.000 0.567 88 V N 3.195 123.178 119.914 0.115 0.000 2.370 88 V HA 0.472 4.592 4.120 0.000 0.000 0.283 88 V C 0.549 176.699 176.094 0.093 0.000 1.023 88 V CA -0.602 61.759 62.300 0.102 0.000 0.857 88 V CB 1.619 33.500 31.823 0.096 0.000 0.985 88 V HN 0.529 nan 8.190 nan 0.000 0.443 89 T N 6.728 121.333 114.554 0.085 0.000 2.753 89 T HA 0.618 4.968 4.350 0.000 0.000 0.297 89 T C -0.239 174.514 174.700 0.089 0.000 0.981 89 T CA 0.084 62.234 62.100 0.083 0.000 0.956 89 T CB 0.239 69.145 68.868 0.063 0.000 0.936 89 T HN 0.409 nan 8.240 nan 0.000 0.463 90 I N 3.824 124.467 120.570 0.121 0.000 2.382 90 I HA 0.307 4.477 4.170 0.000 0.000 0.286 90 I C -0.026 176.191 176.117 0.166 0.000 1.002 90 I CA -0.847 60.532 61.300 0.132 0.000 1.135 90 I CB 1.679 39.757 38.000 0.130 0.000 1.288 90 I HN 0.285 nan 8.210 nan 0.000 0.448 91 V N 6.220 126.201 119.914 0.112 0.000 2.614 91 V HA 0.145 4.265 4.120 0.000 0.000 0.291 91 V C 1.291 177.462 176.094 0.128 0.000 1.049 91 V CA 0.233 62.586 62.300 0.089 0.000 1.038 91 V CB 1.231 33.085 31.823 0.053 0.000 0.980 91 V HN 0.972 nan 8.190 nan 0.000 0.481 92 A N 4.708 127.601 122.820 0.122 0.000 1.877 92 A HA -0.146 4.174 4.320 0.000 0.000 0.216 92 A C 1.775 179.426 177.584 0.113 0.000 1.186 92 A CA 1.835 53.980 52.037 0.180 0.000 0.620 92 A CB -0.545 18.511 19.000 0.094 0.000 0.822 92 A HN 0.962 nan 8.150 nan 0.000 0.443 93 N N 0.720 119.459 118.700 0.065 0.000 2.461 93 N HA -0.014 4.726 4.740 0.000 0.000 0.188 93 N C 0.534 176.069 175.510 0.041 0.000 1.134 93 N CA 0.762 53.839 53.050 0.046 0.000 0.878 93 N CB -0.824 37.681 38.487 0.029 0.000 0.972 93 N HN 0.426 nan 8.380 nan 0.000 0.456 94 S N 0.047 115.776 115.700 0.049 0.000 2.584 94 S HA 0.208 4.679 4.470 0.000 0.000 0.270 94 S C 0.554 175.173 174.600 0.032 0.000 1.346 94 S CA -0.457 57.767 58.200 0.040 0.000 1.018 94 S CB 0.349 63.576 63.200 0.046 0.000 0.899 94 S HN 0.422 nan 8.310 nan 0.000 0.542 95 T N -0.469 114.099 114.554 0.025 0.000 2.813 95 T HA 0.235 4.585 4.350 0.000 0.000 0.297 95 T C 0.971 175.679 174.700 0.014 0.000 1.036 95 T CA -0.211 61.900 62.100 0.018 0.000 1.044 95 T CB 0.511 69.388 68.868 0.015 0.000 0.993 95 T HN 0.840 nan 8.240 nan 0.000 0.535 96 E N 0.746 120.949 120.200 0.006 0.000 2.085 96 E HA -0.166 4.184 4.350 0.000 0.000 0.194 96 E C 2.364 178.967 176.600 0.004 0.000 0.994 96 E CA 1.158 57.557 56.400 -0.002 0.000 0.801 96 E CB -0.564 29.130 29.700 -0.010 0.000 0.743 96 E HN 0.815 nan 8.360 nan 0.000 0.453 97 A N 0.810 123.635 122.820 0.009 0.000 1.940 97 A HA -0.232 4.088 4.320 0.000 0.000 0.219 97 A C 2.327 179.925 177.584 0.024 0.000 1.176 97 A CA 2.178 54.224 52.037 0.015 0.000 0.631 97 A CB -0.857 18.151 19.000 0.014 0.000 0.814 97 A HN 0.464 nan 8.150 nan 0.000 0.446 98 S N -0.171 115.544 115.700 0.025 0.000 2.399 98 S HA -0.188 4.282 4.470 0.000 0.000 0.231 98 S C 1.986 176.611 174.600 0.042 0.000 1.022 98 S CA 1.332 59.551 58.200 0.032 0.000 0.983 98 S CB -0.361 62.857 63.200 0.030 0.000 0.803 98 S HN 0.629 nan 8.310 nan 0.000 0.480 99 R N 1.150 121.673 120.500 0.039 0.000 2.062 99 R HA 0.177 4.517 4.340 0.000 0.000 0.226 99 R C 2.450 178.794 176.300 0.075 0.000 1.125 99 R CA 1.219 57.348 56.100 0.048 0.000 0.966 99 R CB -0.349 29.965 30.300 0.023 0.000 0.861 99 R HN 0.355 nan 8.270 nan 0.000 0.433 100 K N 1.017 121.450 120.400 0.054 0.000 2.044 100 K HA -0.165 4.155 4.320 0.000 0.000 0.210 100 K C 2.122 178.800 176.600 0.131 0.000 1.049 100 K CA 2.110 58.448 56.287 0.085 0.000 0.927 100 K CB -0.618 31.904 32.500 0.037 0.000 0.713 100 K HN 0.055 nan 8.250 nan 0.000 0.443 101 S N -0.285 115.463 115.700 0.080 0.000 2.351 101 S HA -0.157 4.313 4.470 0.000 0.000 0.220 101 S C 1.890 176.528 174.600 0.064 0.000 1.035 101 S CA 1.435 59.672 58.200 0.063 0.000 1.031 101 S CB -0.606 62.619 63.200 0.042 0.000 0.928 101 S HN 0.383 nan 8.310 nan 0.000 0.433 102 L N 0.612 121.877 121.223 0.071 0.000 2.043 102 L HA -0.080 4.260 4.340 0.000 0.000 0.212 102 L C 2.144 179.058 176.870 0.074 0.000 1.075 102 L CA 2.316 57.196 54.840 0.066 0.000 0.752 102 L CB -1.068 41.035 42.059 0.073 0.000 0.891 102 L HN 0.608 nan 8.230 nan 0.000 0.432 103 Y N 0.274 120.573 120.300 -0.001 0.000 2.114 103 Y HA -0.262 4.288 4.550 0.000 0.000 0.284 103 Y C 2.244 178.136 175.900 -0.013 0.000 1.143 103 Y CA 2.084 60.175 58.100 -0.014 0.000 1.135 103 Y CB -0.429 38.015 38.460 -0.027 0.000 0.980 103 Y HN 0.295 nan 8.280 nan 0.000 0.499 104 D N 0.397 120.775 120.400 -0.037 0.000 2.123 104 D HA -0.199 4.441 4.640 0.000 0.000 0.196 104 D C 2.238 178.456 176.300 -0.136 0.000 0.992 104 D CA 1.810 55.746 54.000 -0.106 0.000 0.833 104 D CB -0.420 40.398 40.800 0.029 0.000 0.954 104 D HN 0.435 nan 8.370 nan 0.000 0.455 105 L N 0.269 121.446 121.223 -0.077 0.000 2.109 105 L HA -0.092 4.248 4.340 0.000 0.000 0.207 105 L C 2.464 179.292 176.870 -0.070 0.000 1.086 105 L CA 1.029 55.838 54.840 -0.053 0.000 0.760 105 L CB -0.525 41.526 42.059 -0.014 0.000 0.910 105 L HN -0.023 nan 8.230 nan 0.000 0.437 106 T N -0.570 113.927 114.554 -0.096 0.000 2.821 106 T HA -0.212 4.139 4.350 0.000 0.000 0.267 106 T C 1.911 176.523 174.700 -0.147 0.000 1.046 106 T CA 1.267 63.318 62.100 -0.081 0.000 1.139 106 T CB -0.057 68.781 68.868 -0.050 0.000 0.871 106 T HN 0.232 nan 8.240 nan 0.000 0.454 107 K N 0.803 121.021 120.400 -0.304 0.000 2.026 107 K HA -0.088 4.232 4.320 0.000 0.000 0.208 107 K C 2.696 179.200 176.600 -0.160 0.000 1.048 107 K CA 1.427 57.526 56.287 -0.312 0.000 0.929 107 K CB -0.323 31.868 32.500 -0.515 0.000 0.713 107 K HN 0.174 nan 8.250 nan 0.000 0.439 108 S N 0.736 116.361 115.700 -0.125 0.000 2.359 108 S HA -0.166 4.304 4.470 0.000 0.000 0.224 108 S C 1.904 176.485 174.600 -0.032 0.000 1.035 108 S CA 1.363 59.525 58.200 -0.063 0.000 1.018 108 S CB -0.358 62.814 63.200 -0.046 0.000 0.876 108 S HN 0.370 nan 8.310 nan 0.000 0.448 109 L N 1.652 122.861 121.223 -0.022 0.000 2.017 109 L HA -0.017 4.323 4.340 0.000 0.000 0.208 109 L C 2.296 179.196 176.870 0.050 0.000 1.073 109 L CA 1.773 56.624 54.840 0.018 0.000 0.745 109 L CB -0.908 41.170 42.059 0.032 0.000 0.894 109 L HN 0.229 nan 8.230 nan 0.000 0.432 110 V N 0.112 120.051 119.914 0.043 0.000 2.343 110 V HA -0.254 3.866 4.120 0.000 0.000 0.247 110 V C 2.725 178.840 176.094 0.035 0.000 1.051 110 V CA 1.584 63.926 62.300 0.071 0.000 1.036 110 V CB -1.369 30.438 31.823 -0.026 0.000 0.654 110 V HN 0.603 nan 8.190 nan 0.000 0.451 111 A N 0.225 123.039 122.820 -0.010 0.000 2.172 111 A HA -0.060 4.260 4.320 0.000 0.000 0.216 111 A C 1.528 179.117 177.584 0.010 0.000 1.154 111 A CA 1.188 53.219 52.037 -0.011 0.000 0.701 111 A CB -0.885 18.095 19.000 -0.033 0.000 0.789 111 A HN 0.644 nan 8.150 nan 0.000 0.465 112 T N -1.585 112.982 114.554 0.022 0.000 2.930 112 T HA 0.281 4.631 4.350 0.000 0.000 0.306 112 T C 1.110 175.831 174.700 0.035 0.000 1.045 112 T CA 0.168 62.282 62.100 0.024 0.000 1.134 112 T CB 1.130 70.012 68.868 0.024 0.000 0.961 112 T HN 0.362 nan 8.240 nan 0.000 0.545 113 S N 2.234 117.949 115.700 0.025 0.000 2.423 113 S HA -0.170 4.300 4.470 0.000 0.000 0.231 113 S C 1.940 176.557 174.600 0.027 0.000 1.014 113 S CA 0.628 58.844 58.200 0.026 0.000 0.965 113 S CB -0.529 62.681 63.200 0.017 0.000 0.785 113 S HN 0.818 nan 8.310 nan 0.000 0.495 114 Q N 0.831 120.646 119.800 0.024 0.000 2.061 114 Q HA -0.075 4.265 4.340 0.000 0.000 0.204 114 Q C 2.354 178.371 176.000 0.028 0.000 0.984 114 Q CA 1.677 57.493 55.803 0.020 0.000 0.846 114 Q CB -0.577 28.170 28.738 0.015 0.000 0.902 114 Q HN 0.473 nan 8.270 nan 0.000 0.421 115 V N 1.149 121.092 119.914 0.049 0.000 2.407 115 V HA -0.264 3.856 4.120 0.000 0.000 0.248 115 V C 2.180 178.327 176.094 0.088 0.000 1.055 115 V CA 1.999 64.343 62.300 0.074 0.000 1.049 115 V CB -0.588 31.316 31.823 0.136 0.000 0.662 115 V HN 0.411 nan 8.190 nan 0.000 0.455 116 E N -0.020 120.236 120.200 0.093 0.000 2.058 116 E HA -0.314 4.036 4.350 0.000 0.000 0.194 116 E C 2.010 178.641 176.600 0.051 0.000 0.997 116 E CA 1.699 58.152 56.400 0.089 0.000 0.801 116 E CB -0.159 29.582 29.700 0.068 0.000 0.746 116 E HN 0.540 nan 8.360 nan 0.000 0.450 117 D N -0.030 120.388 120.400 0.031 0.000 2.178 117 D HA -0.143 4.497 4.640 0.000 0.000 0.201 117 D C 1.966 178.264 176.300 -0.003 0.000 0.980 117 D CA 0.448 54.455 54.000 0.012 0.000 0.842 117 D CB -0.017 40.788 40.800 0.008 0.000 0.948 117 D HN 0.185 nan 8.370 nan 0.000 0.472 118 L N 0.030 121.247 121.223 -0.010 0.000 2.044 118 L HA -0.094 4.246 4.340 0.000 0.000 0.205 118 L C 2.277 179.108 176.870 -0.065 0.000 1.075 118 L CA 1.305 56.121 54.840 -0.040 0.000 0.747 118 L CB -0.503 41.526 42.059 -0.051 0.000 0.903 118 L HN -0.123 nan 8.230 nan 0.000 0.435 119 V N -1.525 118.353 119.914 -0.060 0.000 2.407 119 V HA -0.165 3.955 4.120 0.000 0.000 0.245 119 V C 2.359 178.435 176.094 -0.029 0.000 1.041 119 V CA 1.429 63.678 62.300 -0.086 0.000 1.040 119 V CB -0.193 31.590 31.823 -0.066 0.000 0.671 119 V HN 0.293 nan 8.190 nan 0.000 0.455 120 V N 0.777 120.696 119.914 0.008 0.000 2.346 120 V HA -0.102 4.018 4.120 0.000 0.000 0.244 120 V C 1.604 177.694 176.094 -0.006 0.000 1.037 120 V CA 2.196 64.504 62.300 0.014 0.000 1.029 120 V CB -0.718 31.124 31.823 0.031 0.000 0.663 120 V HN 0.614 nan 8.190 nan 0.000 0.454 121 N N -0.504 118.190 118.700 -0.010 0.000 2.205 121 N HA 0.266 5.006 4.740 0.000 0.000 0.201 121 N C -0.072 175.422 175.510 -0.026 0.000 1.128 121 N CA -0.181 52.859 53.050 -0.015 0.000 0.867 121 N CB 0.869 39.351 38.487 -0.008 0.000 0.996 121 N HN 0.104 nan 8.380 nan 0.000 0.503 122 L N 0.075 121.276 121.223 -0.037 0.000 4.001 122 L HA -0.167 4.173 4.340 0.000 0.000 0.413 122 L C -0.735 176.114 176.870 -0.035 0.000 1.185 122 L CA 0.432 55.245 54.840 -0.044 0.000 0.963 122 L CB -2.233 39.798 42.059 -0.047 0.000 1.976 122 L HN 0.004 nan 8.230 nan 0.000 0.939 123 V N 1.148 121.045 119.914 -0.027 0.000 2.432 123 V HA 0.327 4.447 4.120 0.000 0.000 0.271 123 V C -1.377 174.703 176.094 -0.023 0.000 1.046 123 V CA -1.244 61.044 62.300 -0.021 0.000 0.945 123 V CB 1.234 33.050 31.823 -0.013 0.000 0.992 123 V HN 0.070 nan 8.190 nan 0.000 0.471 124 P HA 0.131 nan 4.420 nan 0.000 0.269 124 P C -0.071 177.219 177.300 -0.016 0.000 1.217 124 P CA -0.161 62.925 63.100 -0.023 0.000 0.783 124 P CB 0.502 32.190 31.700 -0.020 0.000 0.898 125 L N 0.894 122.108 121.223 -0.016 0.000 2.476 125 L HA 0.463 4.803 4.340 0.000 0.000 0.264 125 L C 1.017 177.883 176.870 -0.006 0.000 1.224 125 L CA 0.365 55.200 54.840 -0.009 0.000 0.821 125 L CB -0.579 41.475 42.059 -0.008 0.000 1.101 125 L HN 0.698 nan 8.230 nan 0.000 0.488 126 G N 1.135 109.934 108.800 -0.002 0.000 3.445 126 G HA2 -0.080 3.880 3.960 0.000 0.000 0.686 126 G HA3 -0.080 3.880 3.960 0.000 0.000 0.686 126 G C -0.882 174.017 174.900 -0.001 0.000 1.113 126 G CA -0.916 44.183 45.100 -0.002 0.000 0.974 126 G HN 0.394 nan 8.290 nan 0.000 0.492 127 R N 0.000 120.500 120.500 0.000 0.000 2.786 127 R HA 0.000 4.340 4.340 0.000 0.000 0.208 127 R CA 0.000 56.100 56.100 0.000 0.000 0.921 127 R CB 0.000 30.301 30.300 0.002 0.000 0.687 127 R HN 0.000 nan 8.270 nan 0.000 0.535