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 1r23_1_A DATA FIRST_RESID 18 DATA SEQUENCE HAAIASELQA IAPEVAQSLA EFFAVLADPN RLRLLSLLAR SELCVGDLAQ DATA SEQUENCE AIGVSESAVS HQLRSLRNLR LVSYRKQGRH VYYQLQDHHI VALYQNALDH DATA SEQUENCE LQEC 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 18 H HA 0.000 nan 4.556 nan 0.000 0.296 18 H C 0.000 175.328 175.328 0.000 0.000 0.993 18 H CA 0.000 56.048 56.048 0.000 0.000 1.023 18 H CB 0.000 29.762 29.762 0.000 0.000 1.292 19 A N 2.976 125.639 122.820 -0.262 0.000 2.555 19 A HA 0.473 4.793 4.320 0.000 0.000 0.233 19 A C 1.749 179.137 177.584 -0.327 0.000 1.060 19 A CA 0.415 52.318 52.037 -0.222 0.000 0.759 19 A CB -0.198 18.707 19.000 -0.158 0.000 0.995 19 A HN 1.152 nan 8.150 nan 0.000 0.506 20 A N 1.917 124.640 122.820 -0.162 0.000 1.903 20 A HA -0.187 4.133 4.320 0.000 0.000 0.219 20 A C 1.643 179.151 177.584 -0.127 0.000 1.191 20 A CA 2.106 54.075 52.037 -0.113 0.000 0.638 20 A CB -0.721 18.247 19.000 -0.054 0.000 0.823 20 A HN 1.524 nan 8.150 nan 0.000 0.451 21 I N -4.409 116.088 120.570 -0.122 0.000 3.914 21 I HA 0.559 4.730 4.170 0.000 0.000 0.333 21 I C 1.600 177.657 176.117 -0.100 0.000 1.449 21 I CA 0.493 61.742 61.300 -0.085 0.000 1.135 21 I CB -0.057 37.914 38.000 -0.048 0.000 1.073 21 I HN 0.142 nan 8.210 nan 0.000 0.401 22 A N 2.234 124.936 122.820 -0.197 0.000 1.948 22 A HA -0.243 4.077 4.320 0.000 0.000 0.220 22 A C 2.541 180.108 177.584 -0.029 0.000 1.177 22 A CA 2.490 54.439 52.037 -0.148 0.000 0.636 22 A CB -0.872 17.959 19.000 -0.280 0.000 0.815 22 A HN 0.721 nan 8.150 nan 0.000 0.449 23 S N -0.603 115.107 115.700 0.017 0.000 2.481 23 S HA -0.064 4.406 4.470 0.000 0.000 0.231 23 S C 1.182 175.801 174.600 0.032 0.000 0.996 23 S CA 1.126 59.369 58.200 0.072 0.000 0.942 23 S CB -0.148 63.123 63.200 0.118 0.000 0.768 23 S HN 0.579 nan 8.310 nan 0.000 0.520 24 E N 0.869 121.075 120.200 0.009 0.000 2.474 24 E HA 0.319 4.670 4.350 0.000 0.000 0.194 24 E C 0.370 176.970 176.600 0.000 0.000 1.041 24 E CA 0.027 56.430 56.400 0.004 0.000 0.874 24 E CB 0.058 29.757 29.700 -0.002 0.000 0.914 24 E HN 0.589 nan 8.360 nan 0.000 0.498 25 L N 1.407 122.628 121.223 -0.003 0.000 2.375 25 L HA 0.373 4.713 4.340 0.000 0.000 0.268 25 L C 0.308 177.179 176.870 0.002 0.000 1.058 25 L CA -0.703 54.135 54.840 -0.004 0.000 0.803 25 L CB 0.983 43.036 42.059 -0.011 0.000 1.212 25 L HN -0.105 nan 8.230 nan 0.000 0.451 26 Q N 0.899 120.700 119.800 0.001 0.000 2.353 26 Q HA 0.708 5.048 4.340 0.000 0.000 0.275 26 Q C -1.478 174.523 176.000 0.002 0.000 1.029 26 Q CA -0.946 54.859 55.803 0.004 0.000 0.848 26 Q CB 1.998 30.739 28.738 0.004 0.000 1.390 26 Q HN 0.640 nan 8.270 nan 0.000 0.401 27 A N 2.685 125.507 122.820 0.004 0.000 2.386 27 A HA 0.509 4.830 4.320 0.000 0.000 0.246 27 A C 0.567 178.153 177.584 0.004 0.000 1.089 27 A CA -0.698 51.342 52.037 0.005 0.000 0.790 27 A CB -0.068 18.936 19.000 0.007 0.000 1.042 27 A HN 0.763 nan 8.150 nan 0.000 0.497 28 I N -0.875 119.698 120.570 0.006 0.000 2.836 28 I HA 0.446 4.617 4.170 0.000 0.000 0.285 28 I C 0.748 176.868 176.117 0.005 0.000 1.174 28 I CA -0.418 60.884 61.300 0.004 0.000 1.405 28 I CB 0.198 38.202 38.000 0.006 0.000 1.385 28 I HN 0.692 nan 8.210 nan 0.000 0.594 29 A N 6.367 129.187 122.820 0.002 0.000 2.466 29 A HA 0.263 4.583 4.320 0.000 0.000 0.238 29 A C -0.996 176.592 177.584 0.006 0.000 1.074 29 A CA -0.946 51.093 52.037 0.003 0.000 0.774 29 A CB -0.525 18.474 19.000 -0.001 0.000 1.015 29 A HN 0.815 nan 8.150 nan 0.000 0.498 30 P HA -0.229 nan 4.420 nan 0.000 0.216 30 P C 1.034 178.341 177.300 0.012 0.000 1.150 30 P CA 1.695 64.802 63.100 0.012 0.000 0.837 30 P CB 0.028 31.734 31.700 0.010 0.000 0.786 31 E N 0.339 120.543 120.200 0.007 0.000 2.106 31 E HA -0.086 4.264 4.350 0.000 0.000 0.192 31 E C 2.043 178.644 176.600 0.002 0.000 0.984 31 E CA 1.087 57.490 56.400 0.005 0.000 0.806 31 E CB -1.472 28.228 29.700 0.001 0.000 0.750 31 E HN 0.110 nan 8.360 nan 0.000 0.458 32 V N 2.082 121.995 119.914 -0.001 0.000 2.379 32 V HA -0.164 3.957 4.120 0.000 0.000 0.245 32 V C 2.721 178.817 176.094 0.004 0.000 1.044 32 V CA 1.784 64.079 62.300 -0.009 0.000 1.036 32 V CB -0.793 31.021 31.823 -0.015 0.000 0.664 32 V HN 0.429 nan 8.190 nan 0.000 0.453 33 A N -0.420 122.411 122.820 0.018 0.000 1.972 33 A HA -0.276 4.044 4.320 0.000 0.000 0.219 33 A C 2.160 179.774 177.584 0.051 0.000 1.169 33 A CA 2.072 54.133 52.037 0.041 0.000 0.635 33 A CB -0.482 18.542 19.000 0.039 0.000 0.810 33 A HN 0.530 nan 8.150 nan 0.000 0.446 34 Q N 0.378 120.199 119.800 0.035 0.000 2.079 34 Q HA -0.081 4.259 4.340 0.000 0.000 0.200 34 Q C 2.152 178.176 176.000 0.040 0.000 0.974 34 Q CA 2.333 58.159 55.803 0.038 0.000 0.840 34 Q CB -0.609 28.145 28.738 0.026 0.000 0.898 34 Q HN 0.513 nan 8.270 nan 0.000 0.430 35 S N 0.094 115.808 115.700 0.022 0.000 2.402 35 S HA -0.084 4.387 4.470 0.000 0.000 0.229 35 S C 1.593 176.203 174.600 0.017 0.000 1.021 35 S CA 0.976 59.183 58.200 0.013 0.000 0.974 35 S CB -0.319 62.872 63.200 -0.016 0.000 0.800 35 S HN 0.398 nan 8.310 nan 0.000 0.484 36 L N 1.842 123.073 121.223 0.014 0.000 2.109 36 L HA 0.147 4.488 4.340 0.000 0.000 0.207 36 L C 2.308 179.244 176.870 0.110 0.000 1.086 36 L CA 1.578 56.418 54.840 0.000 0.000 0.760 36 L CB -1.048 41.033 42.059 0.036 0.000 0.910 36 L HN 0.226 nan 8.230 nan 0.000 0.437 37 A N -0.665 122.256 122.820 0.169 0.000 1.902 37 A HA -0.221 4.100 4.320 0.000 0.000 0.217 37 A C 2.145 179.828 177.584 0.164 0.000 1.181 37 A CA 1.797 53.967 52.037 0.222 0.000 0.623 37 A CB -0.606 18.477 19.000 0.140 0.000 0.818 37 A HN 0.593 nan 8.150 nan 0.000 0.443 38 E N -1.423 118.839 120.200 0.104 0.000 2.110 38 E HA -0.180 4.170 4.350 0.000 0.000 0.193 38 E C 1.736 178.378 176.600 0.070 0.000 0.988 38 E CA 1.228 57.673 56.400 0.076 0.000 0.804 38 E CB -0.280 29.456 29.700 0.059 0.000 0.745 38 E HN 0.703 nan 8.360 nan 0.000 0.458 39 F N 0.791 120.679 119.950 -0.103 0.000 2.102 39 F HA -0.202 4.325 4.527 0.000 0.000 0.298 39 F C 1.756 177.461 175.800 -0.159 0.000 1.105 39 F CA 1.328 59.212 58.000 -0.194 0.000 1.239 39 F CB -0.246 38.529 39.000 -0.376 0.000 0.991 39 F HN -0.101 nan 8.300 nan 0.000 0.474 40 F N 0.594 120.510 119.950 -0.057 0.000 2.234 40 F HA -0.026 4.502 4.527 0.000 0.000 0.299 40 F C 2.570 178.283 175.800 -0.145 0.000 1.087 40 F CA 0.945 58.853 58.000 -0.154 0.000 1.340 40 F CB -1.539 37.459 39.000 -0.005 0.000 1.031 40 F HN 0.084 nan 8.300 nan 0.000 0.500 41 A N -0.310 122.556 122.820 0.078 0.000 1.933 41 A HA -0.106 4.215 4.320 0.000 0.000 0.218 41 A C 2.398 179.964 177.584 -0.030 0.000 1.175 41 A CA 1.619 53.675 52.037 0.032 0.000 0.628 41 A CB -1.160 17.863 19.000 0.038 0.000 0.814 41 A HN 0.174 nan 8.150 nan 0.000 0.444 42 V N -0.139 119.717 119.914 -0.096 0.000 2.490 42 V HA -0.210 3.910 4.120 0.000 0.000 0.250 42 V C 2.343 178.352 176.094 -0.141 0.000 1.061 42 V CA 1.847 64.072 62.300 -0.124 0.000 1.064 42 V CB -0.530 31.190 31.823 -0.172 0.000 0.670 42 V HN 0.581 nan 8.190 nan 0.000 0.461 43 L N -0.079 121.030 121.223 -0.190 0.000 2.492 43 L HA 0.197 4.537 4.340 0.000 0.000 0.223 43 L C 1.733 178.587 176.870 -0.028 0.000 1.132 43 L CA 0.494 55.261 54.840 -0.122 0.000 0.850 43 L CB -0.335 41.634 42.059 -0.150 0.000 0.966 43 L HN 0.262 nan 8.230 nan 0.000 0.454 44 A N 0.120 122.931 122.820 -0.015 0.000 3.051 44 A HA 0.076 4.396 4.320 0.000 0.000 0.257 44 A C -0.285 177.299 177.584 -0.000 0.000 1.785 44 A CA 0.185 52.224 52.037 0.004 0.000 1.420 44 A CB -0.677 18.330 19.000 0.011 0.000 1.063 44 A HN 0.191 nan 8.150 nan 0.000 0.630 45 D N 0.883 121.283 120.400 0.000 0.000 2.602 45 D HA 0.292 4.932 4.640 0.000 0.000 0.245 45 D C -2.468 173.838 176.300 0.009 0.000 1.325 45 D CA -1.409 52.591 54.000 -0.000 0.000 0.952 45 D CB 2.120 42.913 40.800 -0.012 0.000 1.317 45 D HN 0.000 nan 8.370 nan 0.000 0.577 46 P HA -0.105 nan 4.420 nan 0.000 0.216 46 P C 1.108 178.418 177.300 0.017 0.000 1.150 46 P CA 0.920 64.032 63.100 0.020 0.000 0.843 46 P CB 0.451 32.160 31.700 0.015 0.000 0.787 47 N N -0.638 118.066 118.700 0.007 0.000 2.142 47 N HA -0.096 4.644 4.740 0.000 0.000 0.186 47 N C 1.791 177.295 175.510 -0.009 0.000 1.023 47 N CA 1.111 54.161 53.050 -0.001 0.000 0.852 47 N CB -0.533 37.951 38.487 -0.004 0.000 0.998 47 N HN 0.191 nan 8.380 nan 0.000 0.424 48 R N 0.765 121.258 120.500 -0.012 0.000 2.081 48 R HA 0.037 4.378 4.340 0.000 0.000 0.235 48 R C 2.362 178.655 176.300 -0.011 0.000 1.131 48 R CA 0.770 56.857 56.100 -0.023 0.000 0.960 48 R CB -0.390 29.894 30.300 -0.028 0.000 0.856 48 R HN 0.195 nan 8.270 nan 0.000 0.436 49 L N 0.228 121.463 121.223 0.021 0.000 2.131 49 L HA -0.168 4.173 4.340 0.000 0.000 0.210 49 L C 2.535 179.432 176.870 0.045 0.000 1.092 49 L CA 1.309 56.189 54.840 0.067 0.000 0.759 49 L CB -0.357 41.775 42.059 0.122 0.000 0.903 49 L HN 0.177 nan 8.230 nan 0.000 0.435 50 R N -0.040 120.476 120.500 0.027 0.000 2.075 50 R HA -0.116 4.224 4.340 0.000 0.000 0.232 50 R C 2.293 178.580 176.300 -0.022 0.000 1.126 50 R CA 1.116 57.225 56.100 0.016 0.000 0.963 50 R CB -0.393 29.914 30.300 0.012 0.000 0.858 50 R HN 0.333 nan 8.270 nan 0.000 0.435 51 L N 0.692 121.892 121.223 -0.037 0.000 2.056 51 L HA -0.163 4.177 4.340 0.000 0.000 0.207 51 L C 2.345 179.164 176.870 -0.085 0.000 1.078 51 L CA 1.143 55.949 54.840 -0.057 0.000 0.749 51 L CB -0.348 41.672 42.059 -0.065 0.000 0.901 51 L HN 0.190 nan 8.230 nan 0.000 0.433 52 L N -0.633 120.519 121.223 -0.118 0.000 2.201 52 L HA -0.148 4.192 4.340 0.000 0.000 0.212 52 L C 2.816 179.444 176.870 -0.404 0.000 1.105 52 L CA 1.262 55.970 54.840 -0.221 0.000 0.775 52 L CB -0.671 41.252 42.059 -0.226 0.000 0.913 52 L HN 0.390 nan 8.230 nan 0.000 0.440 53 S N 0.056 115.557 115.700 -0.333 0.000 2.423 53 S HA -0.107 4.364 4.470 0.000 0.000 0.231 53 S C 1.888 176.409 174.600 -0.131 0.000 1.014 53 S CA 0.743 58.772 58.200 -0.284 0.000 0.965 53 S CB -0.436 62.781 63.200 0.027 0.000 0.785 53 S HN 0.383 nan 8.310 nan 0.000 0.495 54 L N 0.443 121.614 121.223 -0.087 0.000 2.095 54 L HA 0.167 4.507 4.340 0.000 0.000 0.204 54 L C 2.473 179.324 176.870 -0.031 0.000 1.080 54 L CA 0.828 55.647 54.840 -0.034 0.000 0.759 54 L CB -0.468 41.582 42.059 -0.016 0.000 0.914 54 L HN 0.285 nan 8.230 nan 0.000 0.439 55 L N -0.312 120.880 121.223 -0.051 0.000 2.376 55 L HA -0.090 4.250 4.340 0.000 0.000 0.219 55 L C 2.700 179.548 176.870 -0.036 0.000 1.133 55 L CA 0.585 55.415 54.840 -0.015 0.000 0.816 55 L CB -0.633 41.429 42.059 0.005 0.000 0.933 55 L HN 0.222 nan 8.230 nan 0.000 0.449 56 A N 0.201 122.958 122.820 -0.105 0.000 2.015 56 A HA -0.122 4.198 4.320 0.000 0.000 0.219 56 A C 2.356 179.940 177.584 0.000 0.000 1.163 56 A CA 1.144 53.134 52.037 -0.078 0.000 0.646 56 A CB -0.234 18.659 19.000 -0.180 0.000 0.806 56 A HN 0.360 nan 8.150 nan 0.000 0.448 57 R N -1.675 118.827 120.500 0.003 0.000 2.254 57 R HA 0.240 4.581 4.340 0.000 0.000 0.193 57 R C 0.016 176.330 176.300 0.023 0.000 0.929 57 R CA 0.775 56.890 56.100 0.024 0.000 1.038 57 R CB 0.345 30.663 30.300 0.030 0.000 1.009 57 R HN 0.363 nan 8.270 nan 0.000 0.512 58 S N 0.603 116.318 115.700 0.024 0.000 2.580 58 S HA 0.039 4.509 4.470 0.000 0.000 0.281 58 S C -1.750 172.884 174.600 0.056 0.000 1.129 58 S CA -0.988 57.231 58.200 0.033 0.000 0.862 58 S CB 1.281 64.502 63.200 0.036 0.000 1.090 58 S HN 0.277 nan 8.310 nan 0.000 0.451 59 E N 3.937 124.173 120.200 0.061 0.000 2.373 59 E HA 0.585 4.935 4.350 0.000 0.000 0.267 59 E C -0.815 175.899 176.600 0.191 0.000 1.032 59 E CA -0.403 56.068 56.400 0.117 0.000 0.889 59 E CB 0.605 30.348 29.700 0.072 0.000 0.984 59 E HN 0.519 nan 8.360 nan 0.000 0.425 60 L N 1.826 123.201 121.223 0.254 0.000 2.465 60 L HA 0.407 4.748 4.340 0.000 0.000 0.257 60 L C -0.698 176.329 176.870 0.260 0.000 0.988 60 L CA -1.221 53.768 54.840 0.249 0.000 0.827 60 L CB 2.187 44.329 42.059 0.140 0.000 1.397 60 L HN 0.739 nan 8.230 nan 0.000 0.410 61 C N 0.257 119.658 119.300 0.169 0.000 2.422 61 C HA 0.216 4.676 4.460 0.000 0.000 0.364 61 C C 2.068 177.096 174.990 0.065 0.000 1.251 61 C CA -0.618 58.453 59.018 0.087 0.000 2.441 61 C CB 1.457 29.186 27.740 -0.019 0.000 2.393 61 C HN 0.647 nan 8.230 nan 0.000 0.606 62 V N 2.298 122.230 119.914 0.031 0.000 2.469 62 V HA -0.135 3.985 4.120 0.000 0.000 0.251 62 V C 2.360 178.436 176.094 -0.031 0.000 1.064 62 V CA 2.597 64.867 62.300 -0.050 0.000 1.066 62 V CB -1.322 30.457 31.823 -0.073 0.000 0.667 62 V HN 1.178 nan 8.190 nan 0.000 0.461 63 G N -0.241 108.551 108.800 -0.012 0.000 2.421 63 G HA2 -0.238 3.723 3.960 0.000 0.000 0.216 63 G HA3 -0.238 3.723 3.960 0.000 0.000 0.216 63 G C 1.252 176.157 174.900 0.009 0.000 1.171 63 G CA 1.007 46.104 45.100 -0.005 0.000 0.775 63 G HN 0.529 nan 8.290 nan 0.000 0.543 64 D N 0.573 120.989 120.400 0.027 0.000 2.117 64 D HA -0.053 4.587 4.640 0.000 0.000 0.198 64 D C 2.682 178.994 176.300 0.019 0.000 0.982 64 D CA 0.494 54.515 54.000 0.035 0.000 0.828 64 D CB -0.167 40.672 40.800 0.064 0.000 0.967 64 D HN 0.301 nan 8.370 nan 0.000 0.464 65 L N 1.052 122.279 121.223 0.007 0.000 2.017 65 L HA -0.143 4.197 4.340 0.000 0.000 0.208 65 L C 2.710 179.568 176.870 -0.019 0.000 1.073 65 L CA 1.172 56.004 54.840 -0.013 0.000 0.745 65 L CB -0.517 41.515 42.059 -0.046 0.000 0.894 65 L HN -0.037 nan 8.230 nan 0.000 0.432 66 A N -0.453 122.353 122.820 -0.025 0.000 1.908 66 A HA -0.276 4.044 4.320 0.000 0.000 0.218 66 A C 2.239 179.817 177.584 -0.010 0.000 1.181 66 A CA 1.799 53.822 52.037 -0.022 0.000 0.627 66 A CB -0.538 18.448 19.000 -0.024 0.000 0.818 66 A HN 0.508 nan 8.150 nan 0.000 0.445 67 Q N -0.903 118.895 119.800 -0.003 0.000 2.119 67 Q HA -0.078 4.262 4.340 0.000 0.000 0.201 67 Q C 2.459 178.461 176.000 0.004 0.000 0.972 67 Q CA 1.253 57.057 55.803 0.002 0.000 0.847 67 Q CB -0.351 28.392 28.738 0.009 0.000 0.903 67 Q HN 0.702 nan 8.270 nan 0.000 0.433 68 A N 0.927 123.750 122.820 0.005 0.000 1.873 68 A HA -0.133 4.187 4.320 0.000 0.000 0.215 68 A C 1.945 179.531 177.584 0.003 0.000 1.186 68 A CA 1.068 53.109 52.037 0.007 0.000 0.616 68 A CB -0.459 18.546 19.000 0.009 0.000 0.823 68 A HN 0.291 nan 8.150 nan 0.000 0.442 69 I N -1.003 119.565 120.570 -0.003 0.000 3.059 69 I HA 0.054 4.225 4.170 0.000 0.000 0.270 69 I C 1.562 177.677 176.117 -0.003 0.000 1.238 69 I CA 0.777 62.075 61.300 -0.004 0.000 1.478 69 I CB -0.288 37.705 38.000 -0.011 0.000 1.097 69 I HN 0.510 nan 8.210 nan 0.000 0.455 70 G N 2.248 111.046 108.800 -0.003 0.000 2.212 70 G HA2 -0.186 3.774 3.960 0.000 0.000 0.255 70 G HA3 -0.186 3.774 3.960 0.000 0.000 0.255 70 G C 0.075 174.971 174.900 -0.005 0.000 1.062 70 G CA 0.287 45.385 45.100 -0.003 0.000 0.815 70 G HN 0.354 nan 8.290 nan 0.000 0.497 71 V N -2.919 116.989 119.914 -0.009 0.000 3.141 71 V HA 0.967 5.087 4.120 0.000 0.000 0.312 71 V C 0.736 176.821 176.094 -0.014 0.000 1.157 71 V CA -0.188 62.106 62.300 -0.010 0.000 1.041 71 V CB 1.506 33.322 31.823 -0.011 0.000 1.071 71 V HN 1.544 nan 8.190 nan 0.000 0.441 72 S N -0.228 115.463 115.700 -0.014 0.000 2.584 72 S HA 0.247 4.717 4.470 0.000 0.000 0.270 72 S C 0.702 175.288 174.600 -0.023 0.000 1.346 72 S CA 0.472 58.661 58.200 -0.017 0.000 1.018 72 S CB 0.678 63.868 63.200 -0.018 0.000 0.899 72 S HN 0.860 nan 8.310 nan 0.000 0.542 73 E N 0.816 121.000 120.200 -0.026 0.000 2.153 73 E HA -0.117 4.233 4.350 0.000 0.000 0.194 73 E C 2.103 178.683 176.600 -0.034 0.000 0.988 73 E CA 1.115 57.494 56.400 -0.034 0.000 0.811 73 E CB -0.177 29.503 29.700 -0.034 0.000 0.746 73 E HN 0.726 nan 8.360 nan 0.000 0.466 74 S N 0.261 115.946 115.700 -0.025 0.000 2.368 74 S HA -0.145 4.325 4.470 0.000 0.000 0.224 74 S C 2.066 176.667 174.600 0.002 0.000 1.029 74 S CA 1.115 59.304 58.200 -0.017 0.000 0.988 74 S CB -0.094 63.092 63.200 -0.025 0.000 0.838 74 S HN 0.325 nan 8.310 nan 0.000 0.462 75 A N 0.836 123.655 122.820 -0.002 0.000 1.877 75 A HA 0.021 4.341 4.320 0.000 0.000 0.216 75 A C 2.360 179.955 177.584 0.019 0.000 1.186 75 A CA 1.769 53.818 52.037 0.021 0.000 0.620 75 A CB -1.072 17.931 19.000 0.004 0.000 0.822 75 A HN 0.456 nan 8.150 nan 0.000 0.443 76 V N -0.520 119.378 119.914 -0.028 0.000 2.295 76 V HA -0.208 3.912 4.120 0.000 0.000 0.246 76 V C 2.795 178.819 176.094 -0.115 0.000 1.049 76 V CA 2.273 64.527 62.300 -0.077 0.000 1.024 76 V CB -0.783 30.982 31.823 -0.097 0.000 0.648 76 V HN 0.647 nan 8.190 nan 0.000 0.447 77 S N -0.873 114.772 115.700 -0.091 0.000 2.370 77 S HA -0.315 4.155 4.470 0.000 0.000 0.226 77 S C 2.082 176.655 174.600 -0.046 0.000 1.033 77 S CA 2.272 60.413 58.200 -0.099 0.000 1.011 77 S CB -0.398 62.774 63.200 -0.047 0.000 0.852 77 S HN 0.836 nan 8.310 nan 0.000 0.457 78 H N 0.898 119.921 119.070 -0.079 0.000 2.357 78 H HA 0.074 4.630 4.556 0.000 0.000 0.301 78 H C 2.241 177.535 175.328 -0.057 0.000 1.082 78 H CA 2.179 58.193 56.048 -0.056 0.000 1.342 78 H CB -0.370 29.366 29.762 -0.042 0.000 1.389 78 H HN 0.493 nan 8.280 nan 0.000 0.511 79 Q N -0.134 119.571 119.800 -0.157 0.000 2.124 79 Q HA -0.103 4.238 4.340 0.000 0.000 0.202 79 Q C 2.433 178.317 176.000 -0.193 0.000 0.977 79 Q CA 1.365 57.050 55.803 -0.197 0.000 0.850 79 Q CB 0.007 28.686 28.738 -0.098 0.000 0.901 79 Q HN 0.481 nan 8.270 nan 0.000 0.429 80 L N 0.273 121.377 121.223 -0.199 0.000 2.275 80 L HA -0.144 4.196 4.340 0.000 0.000 0.215 80 L C 2.604 179.416 176.870 -0.097 0.000 1.119 80 L CA 0.733 55.448 54.840 -0.209 0.000 0.790 80 L CB -0.292 41.476 42.059 -0.485 0.000 0.919 80 L HN 0.188 nan 8.230 nan 0.000 0.443 81 R N 0.211 120.639 120.500 -0.119 0.000 2.073 81 R HA -0.176 4.164 4.340 0.000 0.000 0.234 81 R C 2.615 178.881 176.300 -0.057 0.000 1.134 81 R CA 1.920 57.982 56.100 -0.062 0.000 0.952 81 R CB -0.126 30.125 30.300 -0.082 0.000 0.850 81 R HN 0.434 nan 8.270 nan 0.000 0.433 82 S N 0.336 115.960 115.700 -0.127 0.000 2.383 82 S HA -0.110 4.360 4.470 0.000 0.000 0.227 82 S C 1.952 176.533 174.600 -0.032 0.000 1.026 82 S CA 0.688 58.839 58.200 -0.082 0.000 0.981 82 S CB -0.317 62.811 63.200 -0.121 0.000 0.818 82 S HN 0.171 nan 8.310 nan 0.000 0.472 83 L N 1.933 123.136 121.223 -0.034 0.000 2.083 83 L HA 0.090 4.430 4.340 0.000 0.000 0.209 83 L C 2.804 179.712 176.870 0.063 0.000 1.083 83 L CA 1.462 56.307 54.840 0.007 0.000 0.752 83 L CB -1.003 41.053 42.059 -0.005 0.000 0.899 83 L HN 0.322 nan 8.230 nan 0.000 0.433 84 R N -0.842 119.712 120.500 0.090 0.000 2.066 84 R HA -0.102 4.238 4.340 0.000 0.000 0.232 84 R C 1.976 178.334 176.300 0.097 0.000 1.131 84 R CA 1.234 57.419 56.100 0.142 0.000 0.955 84 R CB -0.324 30.094 30.300 0.196 0.000 0.851 84 R HN 0.432 nan 8.270 nan 0.000 0.432 85 N N 0.995 119.733 118.700 0.064 0.000 2.166 85 N HA -0.139 4.601 4.740 0.000 0.000 0.186 85 N C 1.678 177.217 175.510 0.049 0.000 1.019 85 N CA 1.121 54.201 53.050 0.049 0.000 0.856 85 N CB -0.127 38.377 38.487 0.028 0.000 0.993 85 N HN 0.222 nan 8.380 nan 0.000 0.426 86 L N 0.632 121.885 121.223 0.049 0.000 2.610 86 L HA 0.145 4.485 4.340 0.000 0.000 0.232 86 L C 0.097 177.024 176.870 0.095 0.000 1.149 86 L CA 0.045 54.923 54.840 0.063 0.000 0.872 86 L CB -0.033 42.052 42.059 0.043 0.000 0.992 86 L HN 0.021 nan 8.230 nan 0.000 0.447 87 R N -0.425 120.127 120.500 0.087 0.000 3.531 87 R HA -0.180 4.160 4.340 0.000 0.000 0.280 87 R C 0.614 176.985 176.300 0.119 0.000 1.130 87 R CA 0.518 56.672 56.100 0.091 0.000 0.757 87 R CB -2.406 27.934 30.300 0.067 0.000 1.218 87 R HN 0.407 nan 8.270 nan 0.000 0.454 88 L N -0.793 120.501 121.223 0.119 0.000 2.470 88 L HA 0.158 4.499 4.340 0.000 0.000 0.219 88 L C 1.125 178.059 176.870 0.106 0.000 1.071 88 L CA 0.649 55.562 54.840 0.122 0.000 0.850 88 L CB 0.520 42.629 42.059 0.083 0.000 1.040 88 L HN 0.131 nan 8.230 nan 0.000 0.475 89 V N -3.682 116.304 119.914 0.121 0.000 3.078 89 V HA 0.853 4.974 4.120 0.000 0.000 0.311 89 V C -0.456 175.745 176.094 0.177 0.000 1.138 89 V CA -0.481 61.914 62.300 0.159 0.000 1.007 89 V CB 1.867 33.821 31.823 0.218 0.000 1.045 89 V HN 0.119 nan 8.190 nan 0.000 0.432 90 S N 1.463 117.261 115.700 0.162 0.000 2.806 90 S HA 0.964 5.434 4.470 0.000 0.000 0.306 90 S C -1.023 173.599 174.600 0.037 0.000 1.167 90 S CA -0.333 57.918 58.200 0.085 0.000 0.847 90 S CB 1.921 65.107 63.200 -0.023 0.000 1.216 90 S HN 2.253 nan 8.310 nan 0.000 0.532 91 Y N -1.366 118.804 120.300 -0.217 0.000 2.655 91 Y HA 0.854 5.404 4.550 0.000 0.000 0.336 91 Y C -0.955 174.840 175.900 -0.175 0.000 1.154 91 Y CA -1.278 56.600 58.100 -0.371 0.000 1.055 91 Y CB 1.019 38.961 38.460 -0.863 0.000 1.295 91 Y HN 1.108 nan 8.280 nan 0.000 0.465 92 R N 1.049 121.537 120.500 -0.020 0.000 2.698 92 R HA 0.696 5.036 4.340 0.000 0.000 0.275 92 R C -1.976 174.433 176.300 0.181 0.000 1.001 92 R CA -1.197 54.895 56.100 -0.013 0.000 0.896 92 R CB 2.537 32.840 30.300 0.005 0.000 1.218 92 R HN 0.748 nan 8.270 nan 0.000 0.462 93 K N 1.699 122.186 120.400 0.146 0.000 2.206 93 K HA 0.224 4.544 4.320 0.000 0.000 0.264 93 K C -1.001 175.694 176.600 0.159 0.000 0.967 93 K CA -0.809 55.576 56.287 0.164 0.000 0.844 93 K CB 1.877 34.458 32.500 0.135 0.000 1.099 93 K HN 0.496 nan 8.250 nan 0.000 0.441 94 Q N 1.832 121.759 119.800 0.212 0.000 2.337 94 Q HA 0.363 4.703 4.340 0.000 0.000 0.260 94 Q C 0.159 176.273 176.000 0.191 0.000 0.982 94 Q CA 0.411 56.336 55.803 0.203 0.000 0.734 94 Q CB 1.440 30.350 28.738 0.287 0.000 1.272 94 Q HN 0.781 nan 8.270 nan 0.000 0.461 95 G N 3.715 112.590 108.800 0.127 0.000 2.602 95 G HA2 -0.386 3.574 3.960 0.000 0.000 0.310 95 G HA3 -0.386 3.574 3.960 0.000 0.000 0.310 95 G C 0.419 175.382 174.900 0.105 0.000 1.183 95 G CA 0.448 45.617 45.100 0.115 0.000 0.979 95 G HN 0.637 nan 8.290 nan 0.000 0.545 96 R N 0.728 121.308 120.500 0.134 0.000 2.393 96 R HA 0.275 4.615 4.340 0.000 0.000 0.244 96 R C 0.019 176.255 176.300 -0.107 0.000 0.920 96 R CA 0.068 56.179 56.100 0.020 0.000 1.076 96 R CB 0.325 30.615 30.300 -0.017 0.000 1.119 96 R HN 0.599 nan 8.270 nan 0.000 0.524 97 H N -0.618 118.419 119.070 -0.056 0.000 2.499 97 H HA 0.336 4.892 4.556 0.000 0.000 0.340 97 H C -0.772 174.412 175.328 -0.240 0.000 1.148 97 H CA -0.529 55.392 56.048 -0.213 0.000 1.215 97 H CB 2.036 31.566 29.762 -0.386 0.000 1.529 97 H HN -0.239 nan 8.280 nan 0.000 0.510 98 V N 4.203 123.989 119.914 -0.213 0.000 2.378 98 V HA 0.202 4.323 4.120 0.000 0.000 0.288 98 V C -0.991 174.999 176.094 -0.174 0.000 1.016 98 V CA -0.729 61.504 62.300 -0.111 0.000 0.840 98 V CB 0.112 31.890 31.823 -0.077 0.000 0.994 98 V HN 0.661 nan 8.190 nan 0.000 0.431 99 Y N 4.066 124.426 120.300 0.100 0.000 2.330 99 Y HA 0.580 5.130 4.550 0.000 0.000 0.336 99 Y C -0.129 175.806 175.900 0.057 0.000 1.036 99 Y CA -0.560 57.610 58.100 0.117 0.000 1.125 99 Y CB 1.106 39.614 38.460 0.080 0.000 1.194 99 Y HN 0.512 nan 8.280 nan 0.000 0.469 100 Y N 2.686 123.119 120.300 0.223 0.000 2.376 100 Y HA 0.422 4.972 4.550 0.000 0.000 0.325 100 Y C 0.196 176.180 175.900 0.139 0.000 1.199 100 Y CA -0.566 57.639 58.100 0.176 0.000 1.206 100 Y CB 1.424 39.948 38.460 0.106 0.000 1.229 100 Y HN 0.539 nan 8.280 nan 0.000 0.480 101 Q N 1.257 121.199 119.800 0.238 0.000 2.590 101 Q HA 0.501 4.841 4.340 0.000 0.000 0.295 101 Q C -1.909 174.164 176.000 0.121 0.000 0.973 101 Q CA -1.035 54.853 55.803 0.141 0.000 0.768 101 Q CB 1.685 30.472 28.738 0.082 0.000 1.479 101 Q HN 0.635 nan 8.270 nan 0.000 0.419 102 L N 1.920 123.189 121.223 0.076 0.000 2.439 102 L HA 0.006 4.347 4.340 0.000 0.000 0.269 102 L C 1.578 178.489 176.870 0.068 0.000 1.179 102 L CA -0.033 54.846 54.840 0.065 0.000 0.828 102 L CB 0.551 42.634 42.059 0.040 0.000 1.106 102 L HN 0.889 nan 8.230 nan 0.000 0.467 103 Q N 2.310 122.155 119.800 0.076 0.000 2.062 103 Q HA -0.194 4.146 4.340 0.000 0.000 0.209 103 Q C -0.274 175.754 176.000 0.048 0.000 0.996 103 Q CA 2.407 58.249 55.803 0.065 0.000 0.859 103 Q CB 0.145 28.930 28.738 0.079 0.000 0.920 103 Q HN 0.864 nan 8.270 nan 0.000 0.415 104 D N -3.853 116.577 120.400 0.049 0.000 2.768 104 D HA 0.039 4.679 4.640 0.000 0.000 0.327 104 D C 0.523 176.838 176.300 0.024 0.000 1.302 104 D CA -0.044 53.979 54.000 0.038 0.000 0.897 104 D CB -0.502 40.305 40.800 0.012 0.000 1.420 104 D HN 0.183 nan 8.370 nan 0.000 0.494 105 H N -0.777 118.228 119.070 -0.109 0.000 2.491 105 H HA -0.032 4.525 4.556 0.000 0.000 0.290 105 H C 0.831 176.143 175.328 -0.027 0.000 1.050 105 H CA 1.709 57.706 56.048 -0.085 0.000 1.309 105 H CB -0.709 28.973 29.762 -0.132 0.000 1.392 105 H HN 0.595 nan 8.280 nan 0.000 0.554 106 H N 0.435 119.169 119.070 -0.561 0.000 2.353 106 H HA -0.063 4.493 4.556 0.000 0.000 0.300 106 H C 2.154 177.441 175.328 -0.068 0.000 1.090 106 H CA 1.049 56.883 56.048 -0.356 0.000 1.327 106 H CB 0.368 29.928 29.762 -0.336 0.000 1.383 106 H HN 0.209 nan 8.280 nan 0.000 0.508 107 I N 0.064 120.703 120.570 0.115 0.000 2.226 107 I HA -0.215 3.955 4.170 0.000 0.000 0.245 107 I C 2.513 178.741 176.117 0.185 0.000 1.100 107 I CA 0.948 62.351 61.300 0.171 0.000 1.374 107 I CB -1.024 37.060 38.000 0.139 0.000 1.057 107 I HN 0.210 nan 8.210 nan 0.000 0.413 108 V N 1.036 121.036 119.914 0.144 0.000 2.453 108 V HA -0.167 3.953 4.120 0.000 0.000 0.247 108 V C 2.680 178.912 176.094 0.229 0.000 1.048 108 V CA 1.716 64.127 62.300 0.184 0.000 1.049 108 V CB -0.369 31.533 31.823 0.132 0.000 0.672 108 V HN 0.411 nan 8.190 nan 0.000 0.457 109 A N 0.717 123.639 122.820 0.170 0.000 1.877 109 A HA -0.156 4.164 4.320 0.000 0.000 0.216 109 A C 2.070 179.750 177.584 0.160 0.000 1.186 109 A CA 2.152 54.282 52.037 0.155 0.000 0.620 109 A CB -0.702 18.381 19.000 0.137 0.000 0.822 109 A HN 0.739 nan 8.150 nan 0.000 0.443 110 L N -2.644 118.692 121.223 0.188 0.000 2.141 110 L HA -0.045 4.295 4.340 0.000 0.000 0.209 110 L C 2.334 179.321 176.870 0.196 0.000 1.094 110 L CA 2.220 57.182 54.840 0.203 0.000 0.763 110 L CB -1.411 40.812 42.059 0.274 0.000 0.908 110 L HN 0.389 nan 8.230 nan 0.000 0.437 111 Y N 0.707 121.079 120.300 0.121 0.000 2.133 111 Y HA -0.210 4.341 4.550 0.000 0.000 0.287 111 Y C 2.827 178.776 175.900 0.081 0.000 1.134 111 Y CA 2.013 60.170 58.100 0.095 0.000 1.133 111 Y CB -0.411 38.097 38.460 0.081 0.000 0.987 111 Y HN 0.317 nan 8.280 nan 0.000 0.502 112 Q N 0.866 120.676 119.800 0.017 0.000 2.084 112 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 112 Q C 1.921 177.874 176.000 -0.078 0.000 0.978 112 Q CA 2.126 57.889 55.803 -0.067 0.000 0.844 112 Q CB -0.519 28.287 28.738 0.115 0.000 0.898 112 Q HN 0.531 nan 8.270 nan 0.000 0.426 113 N N -0.530 118.168 118.700 -0.004 0.000 2.188 113 N HA -0.122 4.618 4.740 0.000 0.000 0.184 113 N C 1.491 177.004 175.510 0.004 0.000 1.018 113 N CA 1.266 54.325 53.050 0.015 0.000 0.858 113 N CB -0.174 38.339 38.487 0.044 0.000 0.989 113 N HN 0.370 nan 8.380 nan 0.000 0.426 114 A N 1.748 124.551 122.820 -0.029 0.000 1.902 114 A HA -0.085 4.235 4.320 0.000 0.000 0.217 114 A C 2.338 179.895 177.584 -0.044 0.000 1.181 114 A CA 0.827 52.854 52.037 -0.017 0.000 0.623 114 A CB -0.768 18.212 19.000 -0.034 0.000 0.818 114 A HN 0.243 nan 8.150 nan 0.000 0.443 115 L N -0.559 120.549 121.223 -0.192 0.000 2.017 115 L HA -0.196 4.144 4.340 0.000 0.000 0.208 115 L C 1.990 178.801 176.870 -0.098 0.000 1.073 115 L CA 1.982 56.704 54.840 -0.197 0.000 0.745 115 L CB -0.501 41.347 42.059 -0.352 0.000 0.894 115 L HN 0.347 nan 8.230 nan 0.000 0.432 116 D N -1.344 119.017 120.400 -0.065 0.000 2.149 116 D HA -0.258 4.382 4.640 0.000 0.000 0.198 116 D C 1.874 178.173 176.300 -0.003 0.000 0.990 116 D CA 1.440 55.426 54.000 -0.024 0.000 0.839 116 D CB -0.258 40.543 40.800 0.001 0.000 0.948 116 D HN 0.484 nan 8.370 nan 0.000 0.460 117 H N 1.107 120.144 119.070 -0.055 0.000 2.290 117 H HA -0.125 4.432 4.556 0.000 0.000 0.298 117 H C 1.942 177.242 175.328 -0.046 0.000 1.087 117 H CA 1.857 57.877 56.048 -0.046 0.000 1.291 117 H CB -0.447 29.285 29.762 -0.050 0.000 1.369 117 H HN 0.129 nan 8.280 nan 0.000 0.492 118 L N -0.361 120.672 121.223 -0.317 0.000 2.275 118 L HA -0.002 4.338 4.340 0.000 0.000 0.215 118 L C 2.124 178.868 176.870 -0.211 0.000 1.119 118 L CA 1.413 56.052 54.840 -0.336 0.000 0.790 118 L CB -0.959 41.003 42.059 -0.162 0.000 0.919 118 L HN 0.273 nan 8.230 nan 0.000 0.443 119 Q N 0.623 120.337 119.800 -0.143 0.000 2.230 119 Q HA -0.038 4.302 4.340 0.000 0.000 0.202 119 Q C 0.627 176.570 176.000 -0.095 0.000 0.963 119 Q CA 0.995 56.742 55.803 -0.093 0.000 0.866 119 Q CB 0.013 28.714 28.738 -0.060 0.000 0.931 119 Q HN 0.656 nan 8.270 nan 0.000 0.452 120 E N 0.025 120.154 120.200 -0.119 0.000 2.341 120 E HA 0.184 4.534 4.350 0.000 0.000 0.279 120 E C -1.049 175.473 176.600 -0.130 0.000 1.395 120 E CA -0.439 55.907 56.400 -0.091 0.000 1.648 120 E CB 0.282 29.957 29.700 -0.042 0.000 1.524 120 E HN 0.150 nan 8.360 nan 0.000 0.462 121 C N 0.000 119.220 119.300 -0.134 0.000 2.653 121 C HA 0.000 4.460 4.460 0.000 0.000 0.325 121 C CA 0.000 58.942 59.018 -0.126 0.000 1.963 121 C CB 0.000 27.615 27.740 -0.208 0.000 2.134 121 C HN 0.000 nan 8.230 nan 0.000 0.568