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 2z4k_1_J DATA FIRST_RESID 5 DATA SEQUENCE RIRIRLKAFD HRLIDQATAE IVETAKRTGA QVRGPIPLPT RKERFTVLIS DATA SEQUENCE PHVNKDARDQ YEIRTHLRLV DIVEPTEKTV DALMRLDLAA GVDVQISL 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.302 176.300 0.004 0.000 0.893 5 R CA 0.000 56.102 56.100 0.004 0.000 0.921 5 R CB 0.000 30.302 30.300 0.003 0.000 0.687 6 I N 2.353 122.925 120.570 0.004 0.000 2.439 6 I HA 0.456 4.626 4.170 0.000 0.000 0.285 6 I C -0.182 175.939 176.117 0.006 0.000 1.021 6 I CA -1.068 60.234 61.300 0.004 0.000 1.091 6 I CB 1.882 39.885 38.000 0.004 0.000 1.242 6 I HN 0.043 nan 8.210 nan 0.000 0.439 7 R N 5.409 125.913 120.500 0.006 0.000 2.539 7 R HA 0.512 4.852 4.340 0.000 0.000 0.275 7 R C -0.898 175.407 176.300 0.008 0.000 1.077 7 R CA -0.504 55.601 56.100 0.008 0.000 1.097 7 R CB 1.015 31.320 30.300 0.009 0.000 1.018 7 R HN 0.424 nan 8.270 nan 0.000 0.483 8 I N 3.176 123.752 120.570 0.010 0.000 2.555 8 I HA 0.180 4.350 4.170 0.000 0.000 0.275 8 I C -0.094 176.031 176.117 0.014 0.000 1.082 8 I CA -0.269 61.037 61.300 0.010 0.000 1.167 8 I CB 0.862 38.867 38.000 0.009 0.000 1.312 8 I HN 0.202 nan 8.210 nan 0.000 0.493 9 R N 5.801 126.309 120.500 0.014 0.000 2.402 9 R HA 0.319 4.659 4.340 0.000 0.000 0.331 9 R C -0.614 175.698 176.300 0.020 0.000 1.040 9 R CA -0.047 56.064 56.100 0.018 0.000 0.980 9 R CB 0.202 30.512 30.300 0.017 0.000 0.967 9 R HN 0.508 nan 8.270 nan 0.000 0.440 10 L N 4.093 125.332 121.223 0.027 0.000 2.295 10 L HA 0.411 4.751 4.340 0.000 0.000 0.285 10 L C 0.321 177.219 176.870 0.046 0.000 1.035 10 L CA -0.352 54.506 54.840 0.030 0.000 0.806 10 L CB 1.241 43.319 42.059 0.032 0.000 1.214 10 L HN 0.285 nan 8.230 nan 0.000 0.426 11 K N 3.454 123.879 120.400 0.040 0.000 2.541 11 K HA 0.791 5.111 4.320 0.000 0.000 0.250 11 K C -1.146 175.482 176.600 0.048 0.000 0.950 11 K CA -0.494 55.831 56.287 0.062 0.000 0.805 11 K CB 2.689 35.220 32.500 0.052 0.000 1.166 11 K HN 0.656 nan 8.250 nan 0.000 0.430 12 A N 2.322 125.216 122.820 0.123 0.000 2.552 12 A HA 0.705 5.025 4.320 0.000 0.000 0.288 12 A C -0.484 177.326 177.584 0.377 0.000 1.193 12 A CA -0.703 51.408 52.037 0.122 0.000 0.713 12 A CB 0.662 19.733 19.000 0.118 0.000 1.305 12 A HN 0.717 nan 8.150 nan 0.000 0.424 13 F N -0.214 119.813 119.950 0.128 0.000 2.559 13 F HA 0.109 4.636 4.527 0.000 0.000 0.286 13 F C 0.122 176.107 175.800 0.308 0.000 1.108 13 F CA -0.071 58.012 58.000 0.137 0.000 1.436 13 F CB 0.588 39.631 39.000 0.073 0.000 1.130 13 F HN 0.607 nan 8.300 nan 0.000 0.584 14 D N -0.125 120.552 120.400 0.462 0.000 2.408 14 D HA 0.049 4.689 4.640 0.000 0.000 0.243 14 D C 0.813 177.138 176.300 0.041 0.000 1.075 14 D CA -0.302 53.883 54.000 0.309 0.000 0.832 14 D CB 0.705 41.596 40.800 0.152 0.000 1.162 14 D HN 0.307 nan 8.370 nan 0.000 0.515 15 H N 2.695 121.466 119.070 -0.498 0.000 2.431 15 H HA -0.201 4.355 4.556 0.000 0.000 0.297 15 H C 1.392 176.599 175.328 -0.201 0.000 1.115 15 H CA 1.123 56.820 56.048 -0.585 0.000 1.277 15 H CB 0.023 29.339 29.762 -0.743 0.000 1.372 15 H HN 0.417 nan 8.280 nan 0.000 0.516 16 R N 0.543 120.485 120.500 -0.929 0.000 2.083 16 R HA -0.087 4.253 4.340 0.000 0.000 0.237 16 R C 2.850 178.994 176.300 -0.261 0.000 1.137 16 R CA 1.517 57.242 56.100 -0.626 0.000 0.951 16 R CB -0.218 29.817 30.300 -0.441 0.000 0.851 16 R HN 0.398 nan 8.270 nan 0.000 0.434 17 L N 0.335 121.461 121.223 -0.162 0.000 1.988 17 L HA -0.196 4.144 4.340 0.000 0.000 0.207 17 L C 2.474 179.314 176.870 -0.050 0.000 1.071 17 L CA 1.132 55.927 54.840 -0.074 0.000 0.744 17 L CB -0.344 41.698 42.059 -0.029 0.000 0.893 17 L HN 0.232 nan 8.230 nan 0.000 0.433 18 I N 0.550 121.106 120.570 -0.023 0.000 2.236 18 I HA -0.392 3.778 4.170 0.000 0.000 0.249 18 I C 1.870 177.984 176.117 -0.005 0.000 1.102 18 I CA 1.822 63.129 61.300 0.012 0.000 1.365 18 I CB -0.336 37.706 38.000 0.070 0.000 1.051 18 I HN 0.356 nan 8.210 nan 0.000 0.420 19 D N -0.277 120.103 120.400 -0.034 0.000 2.123 19 D HA -0.171 4.469 4.640 0.000 0.000 0.200 19 D C 2.199 178.485 176.300 -0.023 0.000 0.976 19 D CA 1.099 55.086 54.000 -0.022 0.000 0.831 19 D CB -0.307 40.474 40.800 -0.032 0.000 0.974 19 D HN 0.525 nan 8.370 nan 0.000 0.469 20 Q N 0.385 120.162 119.800 -0.038 0.000 2.084 20 Q HA -0.065 4.275 4.340 0.000 0.000 0.202 20 Q C 2.211 178.200 176.000 -0.018 0.000 0.978 20 Q CA 1.420 57.205 55.803 -0.030 0.000 0.844 20 Q CB -0.102 28.613 28.738 -0.038 0.000 0.898 20 Q HN 0.215 nan 8.270 nan 0.000 0.426 21 A N 0.444 123.255 122.820 -0.016 0.000 1.898 21 A HA -0.166 4.154 4.320 0.000 0.000 0.216 21 A C 2.243 179.825 177.584 -0.003 0.000 1.181 21 A CA 1.823 53.854 52.037 -0.010 0.000 0.620 21 A CB -0.849 18.147 19.000 -0.008 0.000 0.819 21 A HN 0.311 nan 8.150 nan 0.000 0.442 22 T N 0.458 115.012 114.554 0.001 0.000 2.643 22 T HA -0.047 4.303 4.350 0.000 0.000 0.264 22 T C 2.289 176.991 174.700 0.003 0.000 1.045 22 T CA 1.827 63.931 62.100 0.006 0.000 1.155 22 T CB -0.625 68.251 68.868 0.013 0.000 0.863 22 T HN 0.604 nan 8.240 nan 0.000 0.420 23 A N 1.349 124.169 122.820 0.000 0.000 1.917 23 A HA -0.225 4.095 4.320 0.000 0.000 0.219 23 A C 2.225 179.808 177.584 -0.002 0.000 1.182 23 A CA 2.242 54.279 52.037 -0.001 0.000 0.633 23 A CB -0.757 18.241 19.000 -0.004 0.000 0.819 23 A HN 0.672 nan 8.150 nan 0.000 0.448 24 E N -0.294 119.904 120.200 -0.004 0.000 2.051 24 E HA -0.176 4.174 4.350 0.000 0.000 0.192 24 E C 1.902 178.501 176.600 -0.003 0.000 0.991 24 E CA 1.270 57.667 56.400 -0.005 0.000 0.799 24 E CB -0.251 29.444 29.700 -0.007 0.000 0.748 24 E HN 0.662 nan 8.360 nan 0.000 0.449 25 I N 0.608 121.177 120.570 -0.002 0.000 2.099 25 I HA -0.309 3.861 4.170 0.000 0.000 0.239 25 I C 2.438 178.556 176.117 0.001 0.000 1.066 25 I CA 1.145 62.445 61.300 -0.000 0.000 1.324 25 I CB -0.277 37.724 38.000 0.002 0.000 1.037 25 I HN 0.079 nan 8.210 nan 0.000 0.401 26 V N 0.396 120.311 119.914 0.002 0.000 2.343 26 V HA -0.294 3.826 4.120 0.000 0.000 0.247 26 V C 2.434 178.529 176.094 0.002 0.000 1.051 26 V CA 2.020 64.322 62.300 0.003 0.000 1.036 26 V CB -0.818 31.007 31.823 0.004 0.000 0.654 26 V HN 0.490 nan 8.190 nan 0.000 0.451 27 E N 0.842 121.043 120.200 0.000 0.000 2.086 27 E HA -0.311 4.039 4.350 0.000 0.000 0.200 27 E C 2.325 178.925 176.600 -0.000 0.000 1.012 27 E CA 2.430 58.830 56.400 -0.000 0.000 0.812 27 E CB -0.151 29.548 29.700 -0.002 0.000 0.743 27 E HN 0.804 nan 8.360 nan 0.000 0.453 28 T N -1.836 112.717 114.554 -0.001 0.000 2.896 28 T HA 0.111 4.461 4.350 0.000 0.000 0.263 28 T C 2.023 176.723 174.700 -0.000 0.000 1.050 28 T CA 0.987 63.087 62.100 -0.001 0.000 1.140 28 T CB -0.254 68.613 68.868 -0.002 0.000 0.877 28 T HN 0.226 nan 8.240 nan 0.000 0.457 29 A N 2.439 125.259 122.820 0.000 0.000 1.948 29 A HA -0.126 4.194 4.320 0.000 0.000 0.220 29 A C 2.410 179.995 177.584 0.001 0.000 1.177 29 A CA 1.797 53.834 52.037 0.001 0.000 0.636 29 A CB -0.647 18.354 19.000 0.002 0.000 0.815 29 A HN 0.647 nan 8.150 nan 0.000 0.449 30 K N -0.463 119.937 120.400 0.001 0.000 2.057 30 K HA -0.113 4.207 4.320 0.000 0.000 0.206 30 K C 1.255 177.856 176.600 0.001 0.000 1.050 30 K CA 1.384 57.672 56.287 0.001 0.000 0.935 30 K CB -0.146 32.355 32.500 0.001 0.000 0.715 30 K HN 0.502 nan 8.250 nan 0.000 0.439 31 R N 0.661 121.162 120.500 0.000 0.000 2.788 31 R HA 0.050 4.390 4.340 0.000 0.000 0.264 31 R C 0.775 177.075 176.300 -0.000 0.000 1.267 31 R CA 0.395 56.495 56.100 0.000 0.000 1.213 31 R CB 0.165 30.465 30.300 -0.000 0.000 1.256 31 R HN -0.068 nan 8.270 nan 0.000 0.556 32 T N -1.219 113.335 114.554 0.000 0.000 3.475 32 T HA 0.327 4.677 4.350 0.000 0.000 0.310 32 T C 0.747 175.447 174.700 0.000 0.000 0.963 32 T CA 0.457 62.557 62.100 0.000 0.000 0.985 32 T CB 0.383 69.251 68.868 -0.000 0.000 1.198 32 T HN 0.518 nan 8.240 nan 0.000 0.508 33 G N 1.985 110.785 108.800 0.001 0.000 3.700 33 G HA2 0.038 3.998 3.960 0.000 0.000 0.211 33 G HA3 0.038 3.998 3.960 0.000 0.000 0.211 33 G C 0.647 175.547 174.900 0.001 0.000 1.777 33 G CA -0.085 45.015 45.100 0.001 0.000 1.460 33 G HN 1.249 nan 8.290 nan 0.000 0.615 34 A N 0.987 123.808 122.820 0.002 0.000 2.639 34 A HA 0.393 4.713 4.320 0.000 0.000 0.229 34 A C 1.449 179.034 177.584 0.002 0.000 1.062 34 A CA 2.151 54.189 52.037 0.002 0.000 0.761 34 A CB 0.006 19.007 19.000 0.002 0.000 0.988 34 A HN 1.720 nan 8.150 nan 0.000 0.510 35 Q N 0.553 120.354 119.800 0.003 0.000 2.378 35 Q HA 0.421 4.761 4.340 0.000 0.000 0.216 35 Q C -0.021 175.981 176.000 0.004 0.000 0.892 35 Q CA 0.368 56.173 55.803 0.003 0.000 0.931 35 Q CB -0.145 28.595 28.738 0.003 0.000 1.086 35 Q HN 1.088 nan 8.270 nan 0.000 0.528 36 V N 0.941 120.857 119.914 0.004 0.000 3.670 36 V HA -0.269 3.851 4.120 0.000 0.000 0.524 36 V C 0.711 176.808 176.094 0.005 0.000 0.682 36 V CA 0.823 63.126 62.300 0.005 0.000 2.081 36 V CB -0.611 31.215 31.823 0.005 0.000 2.492 36 V HN 0.535 nan 8.190 nan 0.000 0.515 37 R N 1.618 122.122 120.500 0.006 0.000 2.080 37 R HA 0.443 4.783 4.340 0.000 0.000 0.222 37 R C 0.723 177.027 176.300 0.008 0.000 1.107 37 R CA 2.136 58.241 56.100 0.007 0.000 0.980 37 R CB 0.070 30.375 30.300 0.008 0.000 0.879 37 R HN 2.514 nan 8.270 nan 0.000 0.439 38 G N -0.692 108.113 108.800 0.009 0.000 2.307 38 G HA2 0.016 3.976 3.960 0.000 0.000 0.348 38 G HA3 0.016 3.976 3.960 0.000 0.000 0.348 38 G C -2.874 172.033 174.900 0.012 0.000 1.603 38 G CA -0.641 44.465 45.100 0.010 0.000 0.961 38 G HN 0.011 nan 8.290 nan 0.000 0.686 39 P HA 0.250 nan 4.420 nan 0.000 0.249 39 P C 0.491 177.804 177.300 0.021 0.000 1.737 39 P CA -0.008 63.102 63.100 0.017 0.000 1.128 39 P CB -0.367 31.342 31.700 0.016 0.000 1.942 40 I N 4.903 125.486 120.570 0.021 0.000 2.588 40 I HA 0.053 4.223 4.170 0.000 0.000 0.283 40 I C -0.538 175.597 176.117 0.031 0.000 1.119 40 I CA -1.895 59.419 61.300 0.023 0.000 1.419 40 I CB 0.645 38.658 38.000 0.021 0.000 1.394 40 I HN 0.103 nan 8.210 nan 0.000 0.562 41 P HA -0.001 nan 4.420 nan 0.000 0.215 41 P C 0.032 177.363 177.300 0.051 0.000 1.160 41 P CA 0.479 63.606 63.100 0.046 0.000 0.869 41 P CB 0.542 32.267 31.700 0.042 0.000 0.782 42 L N -1.279 119.968 121.223 0.039 0.000 0.588 42 L HA -0.092 4.248 4.340 0.000 0.000 0.356 42 L C -2.274 174.619 176.870 0.039 0.000 1.005 42 L CA -0.017 54.844 54.840 0.035 0.000 1.223 42 L CB -2.183 39.898 42.059 0.037 0.000 0.021 42 L HN 0.190 nan 8.230 nan 0.000 0.093 43 P HA 0.064 nan 4.420 nan 0.000 0.263 43 P C -0.528 176.786 177.300 0.024 0.000 1.195 43 P CA 0.047 63.161 63.100 0.023 0.000 0.762 43 P CB 0.365 32.073 31.700 0.013 0.000 0.799 44 T N 5.382 119.951 114.554 0.024 0.000 2.723 44 T HA 0.171 4.521 4.350 0.000 0.000 0.297 44 T C 0.692 175.374 174.700 -0.029 0.000 0.925 44 T CA -0.423 61.678 62.100 0.002 0.000 1.030 44 T CB 0.055 68.922 68.868 -0.000 0.000 0.905 44 T HN 0.197 nan 8.240 nan 0.000 0.502 45 R N 3.662 124.145 120.500 -0.027 0.000 2.442 45 R HA 0.172 4.512 4.340 0.000 0.000 0.291 45 R C 0.414 176.677 176.300 -0.063 0.000 1.069 45 R CA -0.066 56.014 56.100 -0.033 0.000 1.022 45 R CB 0.545 30.837 30.300 -0.012 0.000 0.976 45 R HN 0.663 nan 8.270 nan 0.000 0.443 46 K N 1.372 121.734 120.400 -0.063 0.000 2.575 46 K HA 0.318 4.638 4.320 0.000 0.000 0.236 46 K C -0.909 175.647 176.600 -0.073 0.000 0.976 46 K CA -0.757 55.485 56.287 -0.075 0.000 0.985 46 K CB 1.425 33.884 32.500 -0.069 0.000 1.198 46 K HN 0.195 nan 8.250 nan 0.000 0.464 47 E N 2.777 122.938 120.200 -0.065 0.000 2.257 47 E HA 0.133 4.483 4.350 0.000 0.000 0.278 47 E C -0.510 175.994 176.600 -0.160 0.000 1.049 47 E CA -0.016 56.301 56.400 -0.138 0.000 0.876 47 E CB 0.728 30.381 29.700 -0.078 0.000 1.035 47 E HN 0.351 nan 8.360 nan 0.000 0.419 48 R N 2.280 122.596 120.500 -0.308 0.000 2.596 48 R HA 0.556 4.896 4.340 0.000 0.000 0.267 48 R C -0.635 175.355 176.300 -0.515 0.000 1.026 48 R CA -0.673 55.309 56.100 -0.197 0.000 1.087 48 R CB 0.959 31.184 30.300 -0.123 0.000 1.132 48 R HN 0.392 nan 8.270 nan 0.000 0.531 49 F N -0.391 119.559 119.950 0.001 0.000 2.671 49 F HA 0.235 4.762 4.527 0.000 0.000 0.332 49 F C -0.280 175.470 175.800 -0.083 0.000 1.189 49 F CA -0.567 57.435 58.000 0.003 0.000 0.988 49 F CB 2.282 41.339 39.000 0.095 0.000 1.258 49 F HN 0.243 nan 8.300 nan 0.000 0.471 50 T N 3.476 118.047 114.554 0.027 0.000 2.771 50 T HA 0.681 5.031 4.350 0.000 0.000 0.281 50 T C -1.116 173.567 174.700 -0.029 0.000 0.982 50 T CA -0.589 61.476 62.100 -0.058 0.000 0.978 50 T CB 1.570 70.401 68.868 -0.063 0.000 0.930 50 T HN 0.446 nan 8.240 nan 0.000 0.447 51 V N 5.067 124.933 119.914 -0.080 0.000 2.969 51 V HA 0.463 4.583 4.120 0.000 0.000 0.304 51 V C -0.943 175.126 176.094 -0.042 0.000 1.192 51 V CA -1.073 61.212 62.300 -0.025 0.000 0.962 51 V CB 1.861 33.710 31.823 0.043 0.000 1.045 51 V HN 0.844 nan 8.190 nan 0.000 0.428 52 L N 5.543 126.757 121.223 -0.014 0.000 2.593 52 L HA 0.079 4.419 4.340 0.000 0.000 0.287 52 L C 1.257 178.129 176.870 0.004 0.000 1.243 52 L CA 1.129 55.963 54.840 -0.010 0.000 0.890 52 L CB 0.516 42.574 42.059 -0.001 0.000 1.134 52 L HN 0.783 nan 8.230 nan 0.000 0.502 53 I N 0.994 121.566 120.570 0.002 0.000 2.512 53 I HA -0.012 4.158 4.170 0.000 0.000 0.247 53 I C 1.393 177.530 176.117 0.033 0.000 1.094 53 I CA 0.350 61.664 61.300 0.024 0.000 1.427 53 I CB 0.533 38.543 38.000 0.016 0.000 1.149 53 I HN 0.623 nan 8.210 nan 0.000 0.438 54 S N 2.628 118.344 115.700 0.027 0.000 2.565 54 S HA 0.304 4.774 4.470 0.000 0.000 0.276 54 S C -2.223 172.404 174.600 0.045 0.000 1.326 54 S CA -1.336 56.885 58.200 0.035 0.000 1.045 54 S CB 0.450 63.669 63.200 0.033 0.000 0.918 54 S HN 0.209 nan 8.310 nan 0.000 0.505 55 P HA 0.258 nan 4.420 nan 0.000 0.285 55 P C -0.783 176.605 177.300 0.146 0.000 1.259 55 P CA 0.141 63.288 63.100 0.078 0.000 0.794 55 P CB 0.106 31.850 31.700 0.073 0.000 0.940 56 H N -0.212 118.862 119.070 0.007 0.000 4.036 56 H HA -0.171 4.385 4.556 0.000 0.000 0.272 56 H C 0.549 175.879 175.328 0.004 0.000 0.657 56 H CA 0.919 56.971 56.048 0.006 0.000 0.775 56 H CB -0.491 29.275 29.762 0.005 0.000 1.255 56 H HN 0.429 nan 8.280 nan 0.000 0.307 57 V N 3.760 123.699 119.914 0.042 0.000 2.083 57 V HA -0.453 3.667 4.120 0.000 0.000 0.189 57 V C 0.438 176.558 176.094 0.042 0.000 2.191 57 V CA 1.615 63.950 62.300 0.059 0.000 2.383 57 V CB -0.245 31.655 31.823 0.129 0.000 1.198 57 V HN 1.497 nan 8.190 nan 0.000 0.366 58 N N -0.713 118.008 118.700 0.035 0.000 2.663 58 N HA -0.197 4.543 4.740 0.000 0.000 0.263 58 N C 0.518 176.033 175.510 0.009 0.000 1.109 58 N CA 1.319 54.382 53.050 0.022 0.000 0.701 58 N CB -0.856 37.648 38.487 0.028 0.000 0.879 58 N HN 0.970 nan 8.380 nan 0.000 0.550 59 K N -1.322 119.080 120.400 0.002 0.000 2.296 59 K HA 0.036 4.356 4.320 0.000 0.000 0.200 59 K C 0.724 177.319 176.600 -0.009 0.000 1.048 59 K CA 0.910 57.193 56.287 -0.006 0.000 0.966 59 K CB 0.297 32.792 32.500 -0.009 0.000 0.754 59 K HN -0.022 nan 8.250 nan 0.000 0.466 60 D N 0.475 120.872 120.400 -0.005 0.000 2.324 60 D HA 0.172 4.812 4.640 0.000 0.000 0.235 60 D C 0.905 177.200 176.300 -0.010 0.000 1.095 60 D CA 0.347 54.342 54.000 -0.008 0.000 0.871 60 D CB 0.574 41.371 40.800 -0.005 0.000 0.906 60 D HN 0.432 nan 8.370 nan 0.000 0.522 61 A N 0.192 123.007 122.820 -0.009 0.000 2.070 61 A HA 0.234 4.554 4.320 0.000 0.000 0.221 61 A C 0.794 178.364 177.584 -0.024 0.000 1.603 61 A CA 0.310 52.341 52.037 -0.010 0.000 0.639 61 A CB 0.284 19.284 19.000 -0.001 0.000 1.235 61 A HN 0.110 nan 8.150 nan 0.000 0.518 62 R N -1.069 119.415 120.500 -0.027 0.000 3.672 62 R HA -0.155 4.185 4.340 0.000 0.000 0.560 62 R C -1.412 174.837 176.300 -0.084 0.000 0.241 62 R CA 1.231 57.300 56.100 -0.051 0.000 1.736 62 R CB -1.403 28.865 30.300 -0.054 0.000 0.986 62 R HN 0.683 nan 8.270 nan 0.000 0.574 63 D N 0.046 120.350 120.400 -0.160 0.000 2.769 63 D HA 0.233 4.873 4.640 0.000 0.000 0.219 63 D C -1.463 174.549 176.300 -0.481 0.000 1.245 63 D CA -0.378 53.455 54.000 -0.279 0.000 0.801 63 D CB 1.185 41.819 40.800 -0.275 0.000 1.598 63 D HN 0.327 nan 8.370 nan 0.000 0.485 64 Q N 2.035 121.571 119.800 -0.441 0.000 2.331 64 Q HA 0.579 4.919 4.340 0.000 0.000 0.267 64 Q C -0.866 174.939 176.000 -0.324 0.000 1.006 64 Q CA -0.763 54.824 55.803 -0.361 0.000 0.818 64 Q CB 2.311 30.965 28.738 -0.140 0.000 1.276 64 Q HN 0.441 nan 8.270 nan 0.000 0.450 65 Y N 0.145 120.506 120.300 0.102 0.000 2.659 65 Y HA 0.558 5.108 4.550 0.000 0.000 0.333 65 Y C 0.048 176.051 175.900 0.171 0.000 1.064 65 Y CA -1.176 56.983 58.100 0.097 0.000 1.141 65 Y CB 2.172 40.663 38.460 0.052 0.000 1.316 65 Y HN 0.631 nan 8.280 nan 0.000 0.509 66 E N 0.147 120.534 120.200 0.313 0.000 2.375 66 E HA 0.510 4.860 4.350 0.000 0.000 0.280 66 E C -2.168 174.500 176.600 0.113 0.000 0.972 66 E CA -0.763 55.779 56.400 0.236 0.000 0.782 66 E CB 1.977 31.738 29.700 0.103 0.000 1.229 66 E HN 0.596 nan 8.360 nan 0.000 0.439 67 I N 2.370 122.993 120.570 0.087 0.000 2.382 67 I HA 0.355 4.525 4.170 0.000 0.000 0.285 67 I C -0.267 175.728 176.117 -0.203 0.000 1.007 67 I CA -0.747 60.471 61.300 -0.137 0.000 1.142 67 I CB 1.270 39.182 38.000 -0.146 0.000 1.289 67 I HN 0.346 nan 8.210 nan 0.000 0.453 68 R N 4.549 124.894 120.500 -0.259 0.000 2.204 68 R HA 0.346 4.686 4.340 0.000 0.000 0.341 68 R C -0.662 175.389 176.300 -0.415 0.000 1.035 68 R CA -0.357 55.564 56.100 -0.298 0.000 0.887 68 R CB 0.832 30.988 30.300 -0.241 0.000 1.114 68 R HN 0.443 nan 8.270 nan 0.000 0.473 69 T N 3.991 118.371 114.554 -0.290 0.000 2.781 69 T HA 0.204 4.554 4.350 0.000 0.000 0.305 69 T C -0.078 174.548 174.700 -0.123 0.000 1.001 69 T CA -0.682 61.376 62.100 -0.070 0.000 0.950 69 T CB 0.266 69.196 68.868 0.103 0.000 0.955 69 T HN 0.367 nan 8.240 nan 0.000 0.471 70 H N 3.342 122.504 119.070 0.154 0.000 2.562 70 H HA 0.591 5.147 4.556 0.000 0.000 0.352 70 H C 0.308 175.697 175.328 0.101 0.000 1.125 70 H CA -0.542 55.576 56.048 0.115 0.000 1.379 70 H CB 1.420 31.261 29.762 0.132 0.000 1.464 70 H HN 0.566 nan 8.280 nan 0.000 0.563 71 L N -0.123 121.213 121.223 0.188 0.000 2.341 71 L HA 0.788 5.128 4.340 0.000 0.000 0.254 71 L C -1.009 175.919 176.870 0.096 0.000 1.040 71 L CA -1.225 53.687 54.840 0.120 0.000 0.837 71 L CB 2.577 44.686 42.059 0.083 0.000 1.425 71 L HN 0.326 nan 8.230 nan 0.000 0.414 72 R N 1.238 121.779 120.500 0.068 0.000 2.740 72 R HA 0.451 4.791 4.340 0.000 0.000 0.273 72 R C -0.158 176.165 176.300 0.038 0.000 0.998 72 R CA -0.747 55.384 56.100 0.051 0.000 0.900 72 R CB 2.113 32.440 30.300 0.045 0.000 1.223 72 R HN 0.765 nan 8.270 nan 0.000 0.466 73 L N 1.192 122.433 121.223 0.030 0.000 2.265 73 L HA 0.062 4.402 4.340 0.000 0.000 0.195 73 L C 1.023 177.904 176.870 0.019 0.000 1.083 73 L CA 1.512 56.366 54.840 0.024 0.000 0.798 73 L CB -0.306 41.766 42.059 0.021 0.000 0.989 73 L HN 0.550 nan 8.230 nan 0.000 0.472 74 V N -0.457 119.467 119.914 0.017 0.000 0.677 74 V HA -0.370 3.750 4.120 0.000 0.000 0.092 74 V C 0.383 176.484 176.094 0.011 0.000 0.999 74 V CA 1.577 63.885 62.300 0.013 0.000 3.144 74 V CB -1.500 30.330 31.823 0.012 0.000 0.313 74 V HN 0.768 nan 8.190 nan 0.000 0.280 75 D N 0.778 121.184 120.400 0.010 0.000 4.733 75 D HA -0.146 4.494 4.640 0.000 0.000 0.239 75 D C -0.651 175.653 176.300 0.007 0.000 1.075 75 D CA 1.106 55.111 54.000 0.008 0.000 1.258 75 D CB -0.499 40.306 40.800 0.009 0.000 0.761 75 D HN 1.433 nan 8.370 nan 0.000 0.378 76 I N 0.583 121.157 120.570 0.006 0.000 2.371 76 I HA 0.498 4.668 4.170 0.000 0.000 0.290 76 I C 0.478 176.597 176.117 0.004 0.000 1.028 76 I CA -0.789 60.514 61.300 0.005 0.000 1.345 76 I CB 1.278 39.280 38.000 0.004 0.000 1.407 76 I HN 0.067 nan 8.210 nan 0.000 0.501 77 V N 4.409 124.325 119.914 0.004 0.000 2.904 77 V HA 0.272 4.392 4.120 0.000 0.000 0.305 77 V C 0.261 176.357 176.094 0.003 0.000 1.067 77 V CA -0.754 61.548 62.300 0.004 0.000 1.044 77 V CB 0.412 32.237 31.823 0.004 0.000 1.050 77 V HN 0.957 nan 8.190 nan 0.000 0.475 78 E N 1.065 121.266 120.200 0.003 0.000 2.513 78 E HA -0.150 4.200 4.350 0.000 0.000 0.156 78 E C -2.343 174.259 176.600 0.002 0.000 1.740 78 E CA 0.127 56.529 56.400 0.002 0.000 0.646 78 E CB -1.343 28.359 29.700 0.002 0.000 1.080 78 E HN 0.655 nan 8.360 nan 0.000 0.345 79 P HA 0.024 nan 4.420 nan 0.000 0.270 79 P C -0.307 176.993 177.300 0.001 0.000 1.223 79 P CA -0.008 63.093 63.100 0.002 0.000 0.785 79 P CB 1.044 32.745 31.700 0.002 0.000 0.923 80 T N 0.709 115.263 114.554 0.001 0.000 2.909 80 T HA 0.094 4.444 4.350 0.000 0.000 0.299 80 T C 1.029 175.729 174.700 0.001 0.000 1.073 80 T CA -0.458 61.642 62.100 0.001 0.000 0.999 80 T CB 1.906 70.774 68.868 0.001 0.000 1.098 80 T HN 0.488 nan 8.240 nan 0.000 0.477 81 E N 2.622 122.822 120.200 0.000 0.000 2.086 81 E HA -0.263 4.087 4.350 0.000 0.000 0.200 81 E C 1.599 178.199 176.600 -0.000 0.000 1.012 81 E CA 1.937 58.337 56.400 0.000 0.000 0.812 81 E CB 0.018 29.718 29.700 0.000 0.000 0.743 81 E HN 0.772 nan 8.360 nan 0.000 0.453 82 K N -0.499 119.901 120.400 -0.000 0.000 2.116 82 K HA 0.026 4.346 4.320 0.000 0.000 0.203 82 K C 2.284 178.884 176.600 -0.000 0.000 1.052 82 K CA 1.464 57.751 56.287 -0.000 0.000 0.952 82 K CB -0.545 31.954 32.500 -0.000 0.000 0.729 82 K HN -0.091 nan 8.250 nan 0.000 0.446 83 T N 1.833 116.387 114.554 -0.000 0.000 2.685 83 T HA -0.155 4.195 4.350 0.000 0.000 0.268 83 T C 2.059 176.758 174.700 -0.000 0.000 1.034 83 T CA 1.836 63.936 62.100 0.000 0.000 1.149 83 T CB -0.465 68.403 68.868 0.001 0.000 0.860 83 T HN 0.084 nan 8.240 nan 0.000 0.449 84 V N 3.248 123.161 119.914 -0.000 0.000 2.220 84 V HA -0.205 3.915 4.120 0.000 0.000 0.246 84 V C 2.304 178.398 176.094 -0.001 0.000 1.049 84 V CA 2.101 64.401 62.300 -0.000 0.000 1.003 84 V CB -0.821 31.002 31.823 -0.000 0.000 0.634 84 V HN 0.653 nan 8.190 nan 0.000 0.444 85 D N 1.074 121.474 120.400 -0.001 0.000 2.378 85 D HA -0.008 4.632 4.640 0.000 0.000 0.227 85 D C 1.701 178.000 176.300 -0.002 0.000 1.012 85 D CA 1.067 55.066 54.000 -0.002 0.000 0.905 85 D CB 0.005 40.804 40.800 -0.002 0.000 0.895 85 D HN 0.507 nan 8.370 nan 0.000 0.532 86 A N 0.352 123.171 122.820 -0.002 0.000 2.208 86 A HA 0.062 4.382 4.320 0.000 0.000 0.209 86 A C 1.765 179.348 177.584 -0.002 0.000 1.161 86 A CA 0.247 52.282 52.037 -0.002 0.000 0.782 86 A CB -0.073 18.926 19.000 -0.001 0.000 0.816 86 A HN 0.126 nan 8.150 nan 0.000 0.477 87 L N -2.314 118.908 121.223 -0.002 0.000 2.575 87 L HA 0.257 4.597 4.340 0.000 0.000 0.228 87 L C 1.870 178.737 176.870 -0.004 0.000 1.075 87 L CA 0.778 55.616 54.840 -0.003 0.000 0.867 87 L CB -1.361 40.697 42.059 -0.002 0.000 1.097 87 L HN 0.246 nan 8.230 nan 0.000 0.485 88 M N -0.420 119.178 119.600 -0.004 0.000 2.374 88 M HA -0.081 4.399 4.480 0.000 0.000 0.264 88 M C 1.996 178.293 176.300 -0.005 0.000 1.067 88 M CA 1.315 56.612 55.300 -0.004 0.000 1.103 88 M CB -0.400 32.198 32.600 -0.004 0.000 1.402 88 M HN -0.032 nan 8.290 nan 0.000 0.444 89 R N -0.529 119.969 120.500 -0.004 0.000 2.297 89 R HA 0.293 4.633 4.340 0.000 0.000 0.197 89 R C -0.442 175.855 176.300 -0.005 0.000 0.943 89 R CA 0.374 56.471 56.100 -0.005 0.000 1.038 89 R CB 0.242 30.540 30.300 -0.004 0.000 0.957 89 R HN 0.230 nan 8.270 nan 0.000 0.484 90 L N 1.369 122.588 121.223 -0.006 0.000 2.529 90 L HA 0.352 4.692 4.340 0.000 0.000 0.258 90 L C -2.129 174.737 176.870 -0.007 0.000 1.032 90 L CA -0.449 54.388 54.840 -0.006 0.000 0.899 90 L CB 1.281 43.336 42.059 -0.006 0.000 1.174 90 L HN 0.058 nan 8.230 nan 0.000 0.458 91 D N 5.415 125.810 120.400 -0.009 0.000 2.312 91 D HA 0.396 5.036 4.640 0.000 0.000 0.229 91 D C -0.792 175.500 176.300 -0.013 0.000 1.337 91 D CA -0.522 53.472 54.000 -0.010 0.000 0.964 91 D CB 0.691 41.486 40.800 -0.010 0.000 1.456 91 D HN 0.241 nan 8.370 nan 0.000 0.547 92 L N -1.627 119.587 121.223 -0.015 0.000 2.833 92 L HA 1.010 5.350 4.340 0.000 0.000 0.241 92 L C -0.082 176.775 176.870 -0.022 0.000 1.584 92 L CA -1.094 53.735 54.840 -0.017 0.000 1.637 92 L CB -0.590 41.459 42.059 -0.016 0.000 1.875 92 L HN 0.871 nan 8.230 nan 0.000 0.540 93 A N -0.269 122.537 122.820 -0.023 0.000 1.677 93 A HA 0.130 4.450 4.320 0.000 0.000 0.219 93 A C 1.006 178.568 177.584 -0.037 0.000 1.295 93 A CA 0.608 52.628 52.037 -0.028 0.000 0.647 93 A CB -1.716 17.269 19.000 -0.026 0.000 1.201 93 A HN 1.766 nan 8.150 nan 0.000 0.214 94 A N 2.010 124.807 122.820 -0.039 0.000 2.168 94 A HA 0.340 4.660 4.320 0.000 0.000 0.215 94 A C 2.248 179.787 177.584 -0.076 0.000 1.152 94 A CA 2.108 54.114 52.037 -0.051 0.000 0.716 94 A CB -0.458 18.516 19.000 -0.044 0.000 0.794 94 A HN 2.298 nan 8.150 nan 0.000 0.465 95 G N -0.442 108.317 108.800 -0.069 0.000 2.551 95 G HA2 0.266 4.226 3.960 0.000 0.000 0.216 95 G HA3 0.266 4.226 3.960 0.000 0.000 0.216 95 G C 0.818 175.649 174.900 -0.115 0.000 1.137 95 G CA 0.959 46.004 45.100 -0.092 0.000 0.798 95 G HN 0.744 nan 8.290 nan 0.000 0.536 96 V N -2.761 117.107 119.914 -0.077 0.000 3.302 96 V HA 0.700 4.820 4.120 0.000 0.000 0.316 96 V C -0.816 175.235 176.094 -0.072 0.000 1.111 96 V CA -1.200 61.063 62.300 -0.061 0.000 1.029 96 V CB 2.022 33.829 31.823 -0.026 0.000 1.170 96 V HN 0.060 nan 8.190 nan 0.000 0.452 97 D N -0.514 119.858 120.400 -0.046 0.000 2.837 97 D HA 0.528 5.168 4.640 0.000 0.000 0.220 97 D C -1.528 174.763 176.300 -0.015 0.000 1.236 97 D CA -0.171 53.805 54.000 -0.040 0.000 0.838 97 D CB 2.648 43.417 40.800 -0.052 0.000 1.647 97 D HN 0.945 nan 8.370 nan 0.000 0.486 98 V N 0.577 120.483 119.914 -0.013 0.000 2.823 98 V HA 0.668 4.788 4.120 0.000 0.000 0.312 98 V C -0.660 175.433 176.094 -0.002 0.000 1.072 98 V CA -0.629 61.669 62.300 -0.004 0.000 0.937 98 V CB 1.777 33.597 31.823 -0.005 0.000 1.013 98 V HN 0.653 nan 8.190 nan 0.000 0.430 99 Q N 3.932 123.734 119.800 0.004 0.000 3.316 99 Q HA 0.396 4.736 4.340 0.000 0.000 0.295 99 Q C -0.471 175.532 176.000 0.006 0.000 0.805 99 Q CA -0.505 55.301 55.803 0.005 0.000 0.914 99 Q CB 0.911 29.654 28.738 0.008 0.000 1.514 99 Q HN 0.992 nan 8.270 nan 0.000 0.387 100 I N -0.435 120.138 120.570 0.004 0.000 2.664 100 I HA 0.195 4.365 4.170 0.000 0.000 0.284 100 I C -0.153 175.967 176.117 0.004 0.000 1.154 100 I CA 0.249 61.552 61.300 0.004 0.000 1.402 100 I CB 0.430 38.432 38.000 0.003 0.000 1.395 100 I HN 0.117 nan 8.210 nan 0.000 0.545 101 S N 5.996 121.699 115.700 0.006 0.000 2.795 101 S HA 0.712 5.182 4.470 0.000 0.000 0.308 101 S C 0.041 174.644 174.600 0.005 0.000 1.098 101 S CA -0.950 57.253 58.200 0.005 0.000 0.934 101 S CB 1.435 64.638 63.200 0.006 0.000 1.300 101 S HN 0.539 nan 8.310 nan 0.000 0.566 102 L N 0.000 121.226 121.223 0.005 0.000 2.949 102 L HA 0.000 4.340 4.340 0.000 0.000 0.249 102 L CA 0.000 54.843 54.840 0.004 0.000 0.813 102 L CB 0.000 42.061 42.059 0.004 0.000 0.961 102 L HN 0.000 nan 8.230 nan 0.000 0.502