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 2yxh_1_B DATA FIRST_RESID 2 DATA SEQUENCE VERLLEIIER SLRKCPWLEK QSIETLLEAL ASEIEEVAEA VKKNDLANLE DATA SEQUENCE EEIGDXIYDA LLVAAVAQRD YGIDLESAIQ KVVEKISHRK PWLFWEEKIS DATA SEQUENCE LEEAEKIWKE RKKK 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.108 176.094 0.023 0.000 1.182 2 V CA 0.000 62.311 62.300 0.019 0.000 1.235 2 V CB 0.000 31.834 31.823 0.018 0.000 1.184 3 E N 0.037 120.247 120.200 0.018 0.000 2.206 3 E HA 0.042 4.392 4.350 0.000 0.000 0.195 3 E C 2.077 178.688 176.600 0.019 0.000 0.935 3 E CA 0.459 56.871 56.400 0.019 0.000 0.875 3 E CB 0.590 30.299 29.700 0.015 0.000 0.841 3 E HN 0.580 nan 8.360 nan 0.000 0.477 4 R N 0.570 121.077 120.500 0.012 0.000 2.193 4 R HA -0.114 4.226 4.340 0.000 0.000 0.229 4 R C 2.279 178.586 176.300 0.012 0.000 1.110 4 R CA 0.588 56.693 56.100 0.008 0.000 0.988 4 R CB 0.004 30.303 30.300 -0.002 0.000 0.871 4 R HN 0.191 nan 8.270 nan 0.000 0.458 5 L N 0.557 121.792 121.223 0.020 0.000 2.095 5 L HA -0.035 4.305 4.340 0.000 0.000 0.204 5 L C 1.796 178.706 176.870 0.067 0.000 1.080 5 L CA 1.503 56.365 54.840 0.037 0.000 0.759 5 L CB -0.295 41.793 42.059 0.048 0.000 0.914 5 L HN 0.119 nan 8.230 nan 0.000 0.439 6 L N -0.681 120.576 121.223 0.057 0.000 2.191 6 L HA -0.157 4.183 4.340 0.000 0.000 0.212 6 L C 2.367 179.268 176.870 0.052 0.000 1.103 6 L CA 1.085 55.960 54.840 0.059 0.000 0.769 6 L CB -0.648 41.438 42.059 0.044 0.000 0.908 6 L HN 0.337 nan 8.230 nan 0.000 0.438 7 E N 0.171 120.395 120.200 0.040 0.000 2.046 7 E HA -0.151 4.199 4.350 0.000 0.000 0.190 7 E C 2.350 178.975 176.600 0.042 0.000 0.982 7 E CA 0.760 57.181 56.400 0.034 0.000 0.800 7 E CB 0.057 29.771 29.700 0.023 0.000 0.756 7 E HN 0.331 nan 8.360 nan 0.000 0.449 8 I N 1.444 122.039 120.570 0.042 0.000 2.087 8 I HA -0.336 3.834 4.170 0.000 0.000 0.240 8 I C 2.497 178.671 176.117 0.096 0.000 1.054 8 I CA 1.640 62.971 61.300 0.052 0.000 1.311 8 I CB -0.876 37.139 38.000 0.026 0.000 1.024 8 I HN 0.188 nan 8.210 nan 0.000 0.402 9 I N 0.499 121.144 120.570 0.123 0.000 2.264 9 I HA -0.294 3.876 4.170 0.000 0.000 0.248 9 I C 2.574 178.746 176.117 0.093 0.000 1.111 9 I CA 1.458 62.842 61.300 0.139 0.000 1.382 9 I CB -0.364 37.712 38.000 0.127 0.000 1.060 9 I HN 0.256 nan 8.210 nan 0.000 0.418 10 E N 1.471 121.713 120.200 0.069 0.000 2.106 10 E HA -0.194 4.156 4.350 0.000 0.000 0.192 10 E C 2.230 178.862 176.600 0.052 0.000 0.984 10 E CA 1.347 57.779 56.400 0.052 0.000 0.806 10 E CB -0.069 29.655 29.700 0.040 0.000 0.750 10 E HN 0.269 nan 8.360 nan 0.000 0.458 11 R N -0.134 120.399 120.500 0.055 0.000 2.096 11 R HA -0.035 4.305 4.340 0.000 0.000 0.235 11 R C 2.487 178.825 176.300 0.064 0.000 1.127 11 R CA 1.409 57.539 56.100 0.050 0.000 0.968 11 R CB -0.195 30.131 30.300 0.044 0.000 0.861 11 R HN 0.128 nan 8.270 nan 0.000 0.440 12 S N 1.146 116.899 115.700 0.088 0.000 2.368 12 S HA -0.068 4.402 4.470 0.000 0.000 0.224 12 S C 1.962 176.616 174.600 0.089 0.000 1.029 12 S CA 0.921 59.188 58.200 0.112 0.000 0.988 12 S CB -0.162 63.134 63.200 0.160 0.000 0.838 12 S HN 0.195 nan 8.310 nan 0.000 0.462 13 L N 1.011 122.277 121.223 0.071 0.000 2.043 13 L HA -0.159 4.181 4.340 0.000 0.000 0.212 13 L C 2.786 179.678 176.870 0.038 0.000 1.075 13 L CA 1.111 55.979 54.840 0.047 0.000 0.752 13 L CB -0.445 41.636 42.059 0.036 0.000 0.891 13 L HN 0.157 nan 8.230 nan 0.000 0.432 14 R N 0.327 120.851 120.500 0.039 0.000 2.075 14 R HA -0.065 4.275 4.340 0.000 0.000 0.232 14 R C 1.998 178.318 176.300 0.034 0.000 1.126 14 R CA 1.349 57.467 56.100 0.031 0.000 0.963 14 R CB -0.235 30.082 30.300 0.028 0.000 0.858 14 R HN 0.453 nan 8.270 nan 0.000 0.435 15 K N -1.598 118.829 120.400 0.045 0.000 2.462 15 K HA 0.144 4.464 4.320 0.000 0.000 0.201 15 K C 0.440 177.077 176.600 0.061 0.000 1.268 15 K CA -0.062 56.252 56.287 0.046 0.000 0.933 15 K CB 0.504 33.030 32.500 0.043 0.000 1.162 15 K HN -0.035 nan 8.250 nan 0.000 0.527 16 C N 5.573 124.923 119.300 0.084 0.000 2.540 16 C HA 0.207 4.667 4.460 0.000 0.000 0.377 16 C C -1.089 173.979 174.990 0.129 0.000 1.274 16 C CA -1.917 57.175 59.018 0.123 0.000 1.718 16 C CB 0.189 28.033 27.740 0.174 0.000 2.391 16 C HN 0.314 nan 8.230 nan 0.000 0.565 17 P HA -0.083 nan 4.420 nan 0.000 0.223 17 P C 1.365 178.753 177.300 0.147 0.000 1.151 17 P CA 1.225 64.388 63.100 0.105 0.000 0.787 17 P CB -0.012 31.739 31.700 0.086 0.000 0.788 18 W N 1.248 122.557 121.300 0.015 0.000 2.407 18 W HA -0.062 4.598 4.660 0.000 0.000 0.305 18 W C 2.065 178.591 176.519 0.013 0.000 1.196 18 W CA 0.610 57.964 57.345 0.015 0.000 1.311 18 W CB -0.952 28.521 29.460 0.021 0.000 1.135 18 W HN -0.201 nan 8.180 nan 0.000 0.514 19 L N 1.523 122.886 121.223 0.234 0.000 2.083 19 L HA -0.139 4.201 4.340 0.000 0.000 0.209 19 L C 2.271 179.065 176.870 -0.126 0.000 1.083 19 L CA 2.509 57.357 54.840 0.013 0.000 0.752 19 L CB -1.255 40.926 42.059 0.205 0.000 0.899 19 L HN 0.206 nan 8.230 nan 0.000 0.433 20 E N -0.372 119.798 120.200 -0.051 0.000 2.114 20 E HA -0.291 4.059 4.350 0.000 0.000 0.199 20 E C 1.883 178.407 176.600 -0.127 0.000 1.008 20 E CA 1.644 58.004 56.400 -0.066 0.000 0.810 20 E CB -0.015 29.670 29.700 -0.024 0.000 0.739 20 E HN 0.513 nan 8.360 nan 0.000 0.456 21 K N -0.059 120.227 120.400 -0.189 0.000 2.459 21 K HA 0.001 4.321 4.320 0.000 0.000 0.193 21 K C 0.108 176.533 176.600 -0.291 0.000 1.030 21 K CA 0.123 56.282 56.287 -0.213 0.000 1.026 21 K CB 0.341 32.726 32.500 -0.193 0.000 0.809 21 K HN 0.100 nan 8.250 nan 0.000 0.504 22 Q N 1.062 120.623 119.800 -0.398 0.000 2.261 22 Q HA 0.106 4.447 4.340 0.000 0.000 0.252 22 Q C 0.126 175.998 176.000 -0.212 0.000 0.915 22 Q CA -0.122 55.441 55.803 -0.400 0.000 0.915 22 Q CB 1.642 30.018 28.738 -0.602 0.000 1.204 22 Q HN 0.087 nan 8.270 nan 0.000 0.421 23 S N 0.801 116.411 115.700 -0.149 0.000 2.722 23 S HA 0.418 4.888 4.470 0.000 0.000 0.292 23 S C 0.952 175.526 174.600 -0.043 0.000 1.135 23 S CA -0.862 57.297 58.200 -0.068 0.000 1.003 23 S CB 0.899 64.075 63.200 -0.042 0.000 1.067 23 S HN 0.732 nan 8.310 nan 0.000 0.546 24 I N 0.532 121.115 120.570 0.021 0.000 2.439 24 I HA -0.106 4.064 4.170 0.000 0.000 0.251 24 I C 2.025 178.139 176.117 -0.006 0.000 1.139 24 I CA 1.428 62.741 61.300 0.022 0.000 1.438 24 I CB -0.224 37.825 38.000 0.081 0.000 1.085 24 I HN 0.795 nan 8.210 nan 0.000 0.427 25 E N 0.324 120.523 120.200 -0.002 0.000 2.058 25 E HA -0.211 4.139 4.350 0.000 0.000 0.194 25 E C 2.051 178.639 176.600 -0.019 0.000 0.997 25 E CA 2.132 58.525 56.400 -0.013 0.000 0.801 25 E CB -0.444 29.252 29.700 -0.007 0.000 0.746 25 E HN 0.387 nan 8.360 nan 0.000 0.450 26 T N 0.733 115.266 114.554 -0.034 0.000 2.720 26 T HA -0.112 4.238 4.350 0.000 0.000 0.268 26 T C 1.773 176.459 174.700 -0.023 0.000 1.037 26 T CA 0.931 63.008 62.100 -0.038 0.000 1.144 26 T CB -0.196 68.621 68.868 -0.086 0.000 0.864 26 T HN 0.064 nan 8.240 nan 0.000 0.444 27 L N 0.080 121.281 121.223 -0.036 0.000 2.156 27 L HA 0.065 4.405 4.340 0.000 0.000 0.208 27 L C 2.398 179.262 176.870 -0.010 0.000 1.095 27 L CA 0.672 55.499 54.840 -0.021 0.000 0.770 27 L CB -0.452 41.582 42.059 -0.041 0.000 0.914 27 L HN 0.244 nan 8.230 nan 0.000 0.439 28 L N -0.312 120.903 121.223 -0.014 0.000 2.012 28 L HA -0.241 4.099 4.340 0.000 0.000 0.210 28 L C 2.696 179.565 176.870 -0.001 0.000 1.073 28 L CA 1.116 55.949 54.840 -0.012 0.000 0.748 28 L CB -0.354 41.695 42.059 -0.018 0.000 0.891 28 L HN 0.239 nan 8.230 nan 0.000 0.431 29 E N 0.318 120.520 120.200 0.003 0.000 2.077 29 E HA -0.211 4.139 4.350 0.000 0.000 0.193 29 E C 2.130 178.746 176.600 0.026 0.000 0.989 29 E CA 1.532 57.940 56.400 0.013 0.000 0.800 29 E CB -0.241 29.467 29.700 0.013 0.000 0.746 29 E HN 0.390 nan 8.360 nan 0.000 0.452 30 A N 0.382 123.224 122.820 0.037 0.000 1.978 30 A HA -0.179 4.141 4.320 0.000 0.000 0.220 30 A C 2.164 179.769 177.584 0.035 0.000 1.170 30 A CA 1.643 53.713 52.037 0.055 0.000 0.636 30 A CB -0.637 18.418 19.000 0.093 0.000 0.810 30 A HN 0.362 nan 8.150 nan 0.000 0.448 31 L N -0.519 120.714 121.223 0.017 0.000 2.068 31 L HA 0.117 4.457 4.340 0.000 0.000 0.204 31 L C 2.669 179.549 176.870 0.016 0.000 1.076 31 L CA 2.049 56.895 54.840 0.011 0.000 0.753 31 L CB -1.218 40.841 42.059 -0.000 0.000 0.910 31 L HN 0.325 nan 8.230 nan 0.000 0.439 32 A N -0.847 121.981 122.820 0.013 0.000 1.903 32 A HA -0.341 3.979 4.320 0.000 0.000 0.219 32 A C 2.581 180.175 177.584 0.017 0.000 1.191 32 A CA 2.667 54.712 52.037 0.013 0.000 0.638 32 A CB -1.428 17.578 19.000 0.010 0.000 0.823 32 A HN 0.635 nan 8.150 nan 0.000 0.451 33 S N -0.643 115.071 115.700 0.023 0.000 2.368 33 S HA -0.183 4.287 4.470 0.000 0.000 0.225 33 S C 1.834 176.450 174.600 0.027 0.000 1.030 33 S CA 1.576 59.791 58.200 0.026 0.000 0.999 33 S CB -0.429 62.791 63.200 0.033 0.000 0.844 33 S HN 0.584 nan 8.310 nan 0.000 0.459 34 E N 1.098 121.316 120.200 0.031 0.000 2.106 34 E HA -0.026 4.324 4.350 0.000 0.000 0.192 34 E C 2.135 178.751 176.600 0.025 0.000 0.984 34 E CA 0.961 57.381 56.400 0.033 0.000 0.806 34 E CB -0.495 29.230 29.700 0.042 0.000 0.750 34 E HN 0.615 nan 8.360 nan 0.000 0.458 35 I N 1.564 122.146 120.570 0.021 0.000 2.315 35 I HA -0.257 3.913 4.170 0.000 0.000 0.251 35 I C 2.229 178.355 176.117 0.014 0.000 1.125 35 I CA 1.092 62.402 61.300 0.017 0.000 1.392 35 I CB -0.139 37.869 38.000 0.013 0.000 1.065 35 I HN 0.009 nan 8.210 nan 0.000 0.424 36 E N 0.596 120.805 120.200 0.015 0.000 2.152 36 E HA -0.175 4.175 4.350 0.000 0.000 0.192 36 E C 1.974 178.582 176.600 0.013 0.000 0.983 36 E CA 0.968 57.376 56.400 0.013 0.000 0.818 36 E CB -0.106 29.602 29.700 0.013 0.000 0.758 36 E HN 0.579 nan 8.360 nan 0.000 0.467 37 E N 0.263 120.472 120.200 0.015 0.000 2.152 37 E HA -0.074 4.276 4.350 0.000 0.000 0.192 37 E C 2.156 178.763 176.600 0.013 0.000 0.983 37 E CA 0.548 56.957 56.400 0.014 0.000 0.818 37 E CB 0.207 29.918 29.700 0.018 0.000 0.758 37 E HN 0.007 nan 8.360 nan 0.000 0.467 38 V N 1.467 121.390 119.914 0.014 0.000 2.307 38 V HA -0.259 3.861 4.120 0.000 0.000 0.245 38 V C 2.373 178.472 176.094 0.008 0.000 1.045 38 V CA 1.884 64.191 62.300 0.012 0.000 1.024 38 V CB -0.702 31.128 31.823 0.013 0.000 0.651 38 V HN 0.304 nan 8.190 nan 0.000 0.449 39 A N 0.057 122.881 122.820 0.008 0.000 1.908 39 A HA -0.292 4.028 4.320 0.000 0.000 0.218 39 A C 2.190 179.777 177.584 0.004 0.000 1.181 39 A CA 2.246 54.286 52.037 0.005 0.000 0.627 39 A CB -0.534 18.469 19.000 0.005 0.000 0.818 39 A HN 0.613 nan 8.150 nan 0.000 0.445 40 E N 0.256 120.460 120.200 0.006 0.000 2.051 40 E HA -0.073 4.277 4.350 0.000 0.000 0.192 40 E C 1.968 178.570 176.600 0.004 0.000 0.991 40 E CA 1.701 58.104 56.400 0.005 0.000 0.799 40 E CB -0.476 29.227 29.700 0.006 0.000 0.748 40 E HN 0.463 nan 8.360 nan 0.000 0.449 41 A N 0.067 122.890 122.820 0.004 0.000 2.019 41 A HA -0.092 4.228 4.320 0.000 0.000 0.219 41 A C 2.420 180.005 177.584 0.002 0.000 1.164 41 A CA 1.394 53.433 52.037 0.003 0.000 0.644 41 A CB -0.559 18.443 19.000 0.004 0.000 0.805 41 A HN 0.215 nan 8.150 nan 0.000 0.449 42 V N -0.034 119.882 119.914 0.002 0.000 2.261 42 V HA -0.284 3.836 4.120 0.000 0.000 0.246 42 V C 2.389 178.483 176.094 0.000 0.000 1.047 42 V CA 2.312 64.612 62.300 0.001 0.000 1.015 42 V CB -0.710 31.113 31.823 0.001 0.000 0.642 42 V HN 0.559 nan 8.190 nan 0.000 0.446 43 K N -0.075 120.325 120.400 0.000 0.000 2.127 43 K HA -0.263 4.058 4.320 0.000 0.000 0.212 43 K C 1.699 178.299 176.600 -0.000 0.000 1.050 43 K CA 1.947 58.234 56.287 -0.000 0.000 0.929 43 K CB -0.157 32.344 32.500 0.001 0.000 0.715 43 K HN 0.374 nan 8.250 nan 0.000 0.457 44 K N 0.043 120.443 120.400 0.000 0.000 2.440 44 K HA 0.115 4.435 4.320 0.000 0.000 0.206 44 K C -0.604 175.996 176.600 -0.001 0.000 1.025 44 K CA -0.077 56.210 56.287 -0.000 0.000 1.135 44 K CB 0.341 32.842 32.500 0.000 0.000 0.856 44 K HN 0.222 nan 8.250 nan 0.000 0.502 45 N N 2.433 121.132 118.700 -0.001 0.000 2.701 45 N HA -0.224 4.516 4.740 0.000 0.000 0.257 45 N C -0.838 174.672 175.510 -0.001 0.000 0.969 45 N CA 0.619 53.668 53.050 -0.001 0.000 0.786 45 N CB -0.540 37.946 38.487 -0.002 0.000 0.917 45 N HN 0.243 nan 8.380 nan 0.000 0.541 46 D N 0.711 121.111 120.400 -0.001 0.000 2.456 46 D HA 0.176 4.817 4.640 0.000 0.000 0.219 46 D C 1.023 177.322 176.300 -0.001 0.000 1.126 46 D CA -0.286 53.714 54.000 -0.001 0.000 0.890 46 D CB 0.448 41.248 40.800 -0.000 0.000 1.025 46 D HN 0.244 nan 8.370 nan 0.000 0.511 47 L N 2.796 124.018 121.223 -0.001 0.000 2.005 47 L HA -0.120 4.220 4.340 0.000 0.000 0.207 47 L C 2.504 179.373 176.870 -0.002 0.000 1.072 47 L CA 1.163 56.002 54.840 -0.001 0.000 0.744 47 L CB -0.506 41.551 42.059 -0.002 0.000 0.895 47 L HN 0.393 nan 8.230 nan 0.000 0.433 48 A N 0.569 123.388 122.820 -0.003 0.000 1.917 48 A HA -0.303 4.017 4.320 0.000 0.000 0.219 48 A C 2.055 179.637 177.584 -0.003 0.000 1.182 48 A CA 2.528 54.563 52.037 -0.004 0.000 0.633 48 A CB -0.849 18.148 19.000 -0.004 0.000 0.819 48 A HN 0.507 nan 8.150 nan 0.000 0.448 49 N N -0.740 117.959 118.700 -0.002 0.000 2.216 49 N HA -0.093 4.647 4.740 0.000 0.000 0.183 49 N C 1.514 177.026 175.510 0.002 0.000 1.017 49 N CA 1.232 54.282 53.050 -0.000 0.000 0.861 49 N CB -0.296 38.192 38.487 0.001 0.000 0.986 49 N HN 0.311 nan 8.380 nan 0.000 0.428 50 L N 1.365 122.589 121.223 0.002 0.000 2.046 50 L HA -0.049 4.291 4.340 0.000 0.000 0.208 50 L C 2.067 178.940 176.870 0.005 0.000 1.077 50 L CA 1.794 56.637 54.840 0.004 0.000 0.747 50 L CB -0.937 41.124 42.059 0.003 0.000 0.896 50 L HN 0.295 nan 8.230 nan 0.000 0.432 51 E N -0.746 119.455 120.200 0.002 0.000 2.110 51 E HA -0.293 4.057 4.350 0.000 0.000 0.193 51 E C 2.040 178.642 176.600 0.002 0.000 0.988 51 E CA 1.328 57.729 56.400 0.002 0.000 0.804 51 E CB -0.064 29.635 29.700 -0.002 0.000 0.745 51 E HN 0.707 nan 8.360 nan 0.000 0.458 52 E N 0.191 120.391 120.200 0.001 0.000 2.007 52 E HA -0.225 4.125 4.350 0.000 0.000 0.194 52 E C 1.940 178.547 176.600 0.011 0.000 0.999 52 E CA 1.346 57.747 56.400 0.001 0.000 0.811 52 E CB 0.047 29.746 29.700 -0.001 0.000 0.762 52 E HN 0.185 nan 8.360 nan 0.000 0.450 53 E N 0.741 120.950 120.200 0.015 0.000 2.118 53 E HA -0.196 4.154 4.350 0.000 0.000 0.195 53 E C 2.252 178.870 176.600 0.029 0.000 0.992 53 E CA 0.641 57.055 56.400 0.023 0.000 0.804 53 E CB -0.271 29.440 29.700 0.019 0.000 0.741 53 E HN 0.421 nan 8.360 nan 0.000 0.458 54 I N 1.042 121.625 120.570 0.022 0.000 2.118 54 I HA -0.214 3.956 4.170 0.000 0.000 0.241 54 I C 2.485 178.624 176.117 0.036 0.000 1.070 54 I CA 1.693 63.008 61.300 0.025 0.000 1.327 54 I CB -1.699 36.311 38.000 0.017 0.000 1.034 54 I HN 0.124 nan 8.210 nan 0.000 0.405 55 G N 0.521 109.340 108.800 0.031 0.000 2.491 55 G HA2 -0.214 3.746 3.960 0.000 0.000 0.218 55 G HA3 -0.214 3.746 3.960 0.000 0.000 0.218 55 G C 0.733 175.680 174.900 0.079 0.000 1.180 55 G CA 0.588 45.710 45.100 0.038 0.000 0.774 55 G HN 0.331 nan 8.290 nan 0.000 0.562 59 Y N 3.295 123.608 120.300 0.021 0.000 2.097 59 Y HA -0.215 4.335 4.550 0.000 0.000 0.282 59 Y C 2.146 178.071 175.900 0.041 0.000 1.152 59 Y CA 2.640 60.757 58.100 0.028 0.000 1.136 59 Y CB -0.299 38.174 38.460 0.023 0.000 0.975 59 Y HN 0.185 nan 8.280 nan 0.000 0.498 60 D N 0.261 120.590 120.400 -0.119 0.000 2.097 60 D HA -0.177 4.463 4.640 0.000 0.000 0.195 60 D C 2.392 178.624 176.300 -0.114 0.000 0.989 60 D CA 1.725 55.589 54.000 -0.227 0.000 0.827 60 D CB -0.846 39.909 40.800 -0.075 0.000 0.966 60 D HN 0.474 nan 8.370 nan 0.000 0.456 61 A N 0.620 123.420 122.820 -0.034 0.000 1.915 61 A HA -0.224 4.096 4.320 0.000 0.000 0.220 61 A C 2.351 179.922 177.584 -0.021 0.000 1.198 61 A CA 1.436 53.464 52.037 -0.016 0.000 0.647 61 A CB -0.970 18.035 19.000 0.009 0.000 0.825 61 A HN 0.288 nan 8.150 nan 0.000 0.456 62 L N -1.061 120.154 121.223 -0.014 0.000 2.217 62 L HA -0.060 4.280 4.340 0.000 0.000 0.211 62 L C 2.394 179.249 176.870 -0.025 0.000 1.107 62 L CA 0.501 55.343 54.840 0.004 0.000 0.783 62 L CB -0.297 41.792 42.059 0.050 0.000 0.919 62 L HN 0.379 nan 8.230 nan 0.000 0.442 63 L N -1.255 119.906 121.223 -0.104 0.000 2.201 63 L HA -0.159 4.181 4.340 0.000 0.000 0.212 63 L C 2.425 179.265 176.870 -0.051 0.000 1.105 63 L CA 0.524 55.302 54.840 -0.102 0.000 0.775 63 L CB -0.374 41.563 42.059 -0.203 0.000 0.913 63 L HN 0.060 nan 8.230 nan 0.000 0.440 64 V N 0.051 119.937 119.914 -0.047 0.000 2.343 64 V HA -0.285 3.835 4.120 0.000 0.000 0.247 64 V C 2.752 178.843 176.094 -0.005 0.000 1.051 64 V CA 1.784 64.070 62.300 -0.023 0.000 1.036 64 V CB -0.818 30.991 31.823 -0.023 0.000 0.654 64 V HN 0.481 nan 8.190 nan 0.000 0.451 65 A N 0.155 122.973 122.820 -0.003 0.000 1.877 65 A HA -0.151 4.169 4.320 0.000 0.000 0.216 65 A C 2.470 180.067 177.584 0.021 0.000 1.186 65 A CA 2.211 54.254 52.037 0.010 0.000 0.620 65 A CB -0.945 18.062 19.000 0.013 0.000 0.822 65 A HN 0.573 nan 8.150 nan 0.000 0.443 66 A N -0.661 122.169 122.820 0.017 0.000 1.892 66 A HA -0.088 4.232 4.320 0.000 0.000 0.218 66 A C 2.204 179.804 177.584 0.026 0.000 1.188 66 A CA 2.094 54.145 52.037 0.023 0.000 0.631 66 A CB -0.982 18.032 19.000 0.025 0.000 0.822 66 A HN 0.489 nan 8.150 nan 0.000 0.447 67 V N -0.417 119.511 119.914 0.023 0.000 2.719 67 V HA -0.124 3.997 4.120 0.000 0.000 0.252 67 V C 2.946 179.101 176.094 0.101 0.000 1.065 67 V CA 1.384 63.706 62.300 0.037 0.000 1.086 67 V CB -1.057 30.776 31.823 0.017 0.000 0.700 67 V HN 0.627 nan 8.190 nan 0.000 0.467 68 A N -0.372 122.512 122.820 0.106 0.000 1.917 68 A HA -0.337 3.983 4.320 0.000 0.000 0.219 68 A C 2.262 179.936 177.584 0.150 0.000 1.182 68 A CA 2.328 54.460 52.037 0.159 0.000 0.633 68 A CB -0.486 18.550 19.000 0.061 0.000 0.819 68 A HN 0.594 nan 8.150 nan 0.000 0.448 69 Q N -0.730 119.118 119.800 0.080 0.000 2.049 69 Q HA -0.180 4.160 4.340 0.000 0.000 0.198 69 Q C 2.410 178.431 176.000 0.034 0.000 0.971 69 Q CA 1.453 57.289 55.803 0.054 0.000 0.833 69 Q CB -0.191 28.568 28.738 0.035 0.000 0.896 69 Q HN 0.690 nan 8.270 nan 0.000 0.434 70 R N -0.190 120.324 120.500 0.022 0.000 2.073 70 R HA -0.150 4.190 4.340 0.000 0.000 0.234 70 R C 1.085 177.348 176.300 -0.062 0.000 1.134 70 R CA 2.008 58.100 56.100 -0.014 0.000 0.952 70 R CB 0.080 30.372 30.300 -0.015 0.000 0.850 70 R HN 0.304 nan 8.270 nan 0.000 0.433 71 D N -1.436 118.915 120.400 -0.082 0.000 2.262 71 D HA -0.028 4.612 4.640 0.000 0.000 0.212 71 D C 0.683 176.660 176.300 -0.538 0.000 0.964 71 D CA 1.016 54.823 54.000 -0.322 0.000 0.875 71 D CB 0.206 40.777 40.800 -0.382 0.000 0.996 71 D HN 0.307 nan 8.370 nan 0.000 0.497 72 Y N -0.673 119.616 120.300 -0.017 0.000 2.557 72 Y HA 0.362 4.912 4.550 0.000 0.000 0.247 72 Y C 1.607 177.500 175.900 -0.012 0.000 1.164 72 Y CA 0.002 58.094 58.100 -0.015 0.000 1.218 72 Y CB 1.095 39.546 38.460 -0.015 0.000 1.210 72 Y HN -0.005 nan 8.280 nan 0.000 0.529 73 G N 0.646 109.489 108.800 0.073 0.000 2.162 73 G HA2 -0.272 3.688 3.960 0.000 0.000 0.260 73 G HA3 -0.272 3.688 3.960 0.000 0.000 0.260 73 G C 0.032 174.965 174.900 0.055 0.000 0.976 73 G CA -0.008 45.120 45.100 0.047 0.000 0.655 73 G HN 0.157 nan 8.290 nan 0.000 0.533 74 I N 1.426 122.041 120.570 0.076 0.000 2.471 74 I HA 0.233 4.403 4.170 0.000 0.000 0.286 74 I C 0.426 176.564 176.117 0.035 0.000 1.079 74 I CA -0.758 60.574 61.300 0.052 0.000 1.398 74 I CB 0.887 38.918 38.000 0.052 0.000 1.403 74 I HN 0.206 nan 8.210 nan 0.000 0.530 75 D N 4.943 125.357 120.400 0.025 0.000 2.316 75 D HA 0.124 4.764 4.640 0.000 0.000 0.245 75 D C 0.983 177.293 176.300 0.017 0.000 1.171 75 D CA -0.423 53.588 54.000 0.019 0.000 0.856 75 D CB 1.011 41.819 40.800 0.014 0.000 1.090 75 D HN 0.386 nan 8.370 nan 0.000 0.476 76 L N 4.308 125.542 121.223 0.018 0.000 2.046 76 L HA -0.126 4.214 4.340 0.000 0.000 0.208 76 L C 1.762 178.640 176.870 0.014 0.000 1.077 76 L CA 1.748 56.598 54.840 0.017 0.000 0.747 76 L CB -0.410 41.661 42.059 0.020 0.000 0.896 76 L HN 0.506 nan 8.230 nan 0.000 0.432 77 E N -0.383 119.825 120.200 0.013 0.000 2.085 77 E HA -0.169 4.181 4.350 0.000 0.000 0.194 77 E C 2.196 178.800 176.600 0.007 0.000 0.994 77 E CA 1.564 57.970 56.400 0.011 0.000 0.801 77 E CB -0.588 29.118 29.700 0.010 0.000 0.743 77 E HN 0.548 nan 8.360 nan 0.000 0.453 78 S N 1.249 116.953 115.700 0.006 0.000 2.399 78 S HA -0.076 4.394 4.470 0.000 0.000 0.231 78 S C 2.098 176.700 174.600 0.002 0.000 1.022 78 S CA 0.957 59.158 58.200 0.003 0.000 0.983 78 S CB -0.154 63.047 63.200 0.002 0.000 0.803 78 S HN 0.403 nan 8.310 nan 0.000 0.480 79 A N 1.885 124.708 122.820 0.005 0.000 1.898 79 A HA 0.001 4.322 4.320 0.000 0.000 0.216 79 A C 1.976 179.563 177.584 0.005 0.000 1.181 79 A CA 0.995 53.035 52.037 0.004 0.000 0.620 79 A CB -0.493 18.511 19.000 0.006 0.000 0.819 79 A HN 0.389 nan 8.150 nan 0.000 0.442 80 I N 0.143 120.718 120.570 0.008 0.000 2.315 80 I HA -0.219 3.951 4.170 0.000 0.000 0.248 80 I C 2.567 178.690 176.117 0.009 0.000 1.117 80 I CA 1.678 62.984 61.300 0.011 0.000 1.404 80 I CB -1.421 36.588 38.000 0.014 0.000 1.071 80 I HN 0.577 nan 8.210 nan 0.000 0.419 81 Q N 0.940 120.743 119.800 0.005 0.000 2.119 81 Q HA -0.243 4.097 4.340 0.000 0.000 0.201 81 Q C 2.082 178.080 176.000 -0.004 0.000 0.972 81 Q CA 1.484 57.287 55.803 0.000 0.000 0.847 81 Q CB 0.136 28.872 28.738 -0.004 0.000 0.903 81 Q HN 0.130 nan 8.270 nan 0.000 0.433 82 K N -0.053 120.344 120.400 -0.005 0.000 2.074 82 K HA -0.129 4.191 4.320 0.000 0.000 0.209 82 K C 1.796 178.394 176.600 -0.002 0.000 1.048 82 K CA 1.213 57.495 56.287 -0.009 0.000 0.926 82 K CB -0.644 31.851 32.500 -0.009 0.000 0.713 82 K HN 0.157 nan 8.250 nan 0.000 0.444 83 V N -0.533 119.384 119.914 0.006 0.000 2.446 83 V HA -0.109 4.011 4.120 0.000 0.000 0.244 83 V C 1.855 177.961 176.094 0.020 0.000 1.039 83 V CA 0.959 63.268 62.300 0.014 0.000 1.045 83 V CB 0.080 31.913 31.823 0.017 0.000 0.681 83 V HN 0.063 nan 8.190 nan 0.000 0.459 84 V N 0.557 120.482 119.914 0.019 0.000 2.282 84 V HA -0.330 3.790 4.120 0.000 0.000 0.249 84 V C 2.422 178.528 176.094 0.020 0.000 1.057 84 V CA 2.715 65.032 62.300 0.029 0.000 1.032 84 V CB -0.757 31.083 31.823 0.028 0.000 0.645 84 V HN 0.665 nan 8.190 nan 0.000 0.447 85 E N -0.334 119.866 120.200 0.000 0.000 2.106 85 E HA -0.236 4.114 4.350 0.000 0.000 0.192 85 E C 2.306 178.914 176.600 0.014 0.000 0.984 85 E CA 1.187 57.580 56.400 -0.012 0.000 0.806 85 E CB -0.184 29.497 29.700 -0.032 0.000 0.750 85 E HN 0.525 nan 8.360 nan 0.000 0.458 86 K N 0.832 121.242 120.400 0.016 0.000 2.002 86 K HA -0.167 4.154 4.320 0.000 0.000 0.209 86 K C 2.038 178.670 176.600 0.054 0.000 1.048 86 K CA 1.092 57.401 56.287 0.037 0.000 0.930 86 K CB 0.031 32.546 32.500 0.025 0.000 0.714 86 K HN 0.023 nan 8.250 nan 0.000 0.438 87 I N 1.645 122.238 120.570 0.038 0.000 2.226 87 I HA -0.205 3.965 4.170 0.000 0.000 0.245 87 I C 2.295 178.402 176.117 -0.018 0.000 1.100 87 I CA 1.236 62.545 61.300 0.014 0.000 1.374 87 I CB -1.308 36.699 38.000 0.012 0.000 1.057 87 I HN 0.130 nan 8.210 nan 0.000 0.413 88 S N -0.374 115.350 115.700 0.041 0.000 2.368 88 S HA -0.248 4.222 4.470 0.000 0.000 0.225 88 S C 2.025 176.614 174.600 -0.017 0.000 1.030 88 S CA 1.529 59.766 58.200 0.062 0.000 0.999 88 S CB -0.551 62.627 63.200 -0.037 0.000 0.844 88 S HN 0.568 nan 8.310 nan 0.000 0.459 89 H N 1.663 120.680 119.070 -0.089 0.000 2.357 89 H HA 0.104 4.660 4.556 0.000 0.000 0.301 89 H C 2.170 177.424 175.328 -0.123 0.000 1.082 89 H CA 1.581 57.572 56.048 -0.095 0.000 1.342 89 H CB -0.002 29.710 29.762 -0.083 0.000 1.389 89 H HN 0.201 nan 8.280 nan 0.000 0.511 90 R N -0.114 120.257 120.500 -0.215 0.000 2.153 90 R HA 0.062 4.402 4.340 0.000 0.000 0.218 90 R C 0.374 176.494 176.300 -0.299 0.000 1.072 90 R CA 0.969 56.905 56.100 -0.274 0.000 0.990 90 R CB 0.261 30.489 30.300 -0.119 0.000 0.889 90 R HN 0.206 nan 8.270 nan 0.000 0.452 91 K N 0.519 120.567 120.400 -0.587 0.000 3.022 91 K HA 0.193 4.513 4.320 0.000 0.000 0.178 91 K C -2.165 173.697 176.600 -1.229 0.000 1.089 91 K CA -1.277 54.098 56.287 -1.520 0.000 0.916 91 K CB 1.677 33.439 32.500 -1.230 0.000 1.159 91 K HN -0.068 nan 8.250 nan 0.000 0.592 92 P HA -0.173 nan 4.420 nan 0.000 0.222 92 P C 0.873 177.487 177.300 -1.143 0.000 1.147 92 P CA 0.845 63.556 63.100 -0.649 0.000 0.790 92 P CB -0.142 31.302 31.700 -0.426 0.000 0.780 93 W N 0.296 120.909 121.300 -1.144 0.000 2.480 93 W HA -0.041 4.619 4.660 0.000 0.000 0.257 93 W C 1.496 177.728 176.519 -0.477 0.000 1.235 93 W CA 0.213 56.950 57.345 -1.014 0.000 1.218 93 W CB -2.009 27.162 29.460 -0.482 0.000 1.131 93 W HN -0.188 nan 8.180 nan 0.000 0.606 94 L N -0.402 120.415 121.223 -0.677 0.000 2.376 94 L HA -0.029 4.311 4.340 0.000 0.000 0.219 94 L C 1.071 177.485 176.870 -0.759 0.000 1.133 94 L CA 0.845 55.299 54.840 -0.645 0.000 0.816 94 L CB -0.597 40.932 42.059 -0.883 0.000 0.933 94 L HN -0.023 nan 8.230 nan 0.000 0.449 95 F N -2.126 117.721 119.950 -0.171 0.000 2.668 95 F HA 0.203 4.730 4.527 0.000 0.000 0.301 95 F C 0.199 176.152 175.800 0.255 0.000 1.106 95 F CA -0.768 57.241 58.000 0.016 0.000 1.289 95 F CB 0.228 39.230 39.000 0.003 0.000 1.006 95 F HN -0.037 nan 8.300 nan 0.000 0.535 96 W N 1.124 122.521 121.300 0.160 0.000 2.551 96 W HA 0.359 5.019 4.660 0.000 0.000 0.330 96 W C 1.435 178.013 176.519 0.098 0.000 1.063 96 W CA -1.746 55.685 57.345 0.142 0.000 1.222 96 W CB 0.671 30.230 29.460 0.163 0.000 1.349 96 W HN 0.050 nan 8.180 nan 0.000 0.536 97 E N 0.874 121.251 120.200 0.296 0.000 2.038 97 E HA -0.177 4.173 4.350 0.000 0.000 0.195 97 E C 0.176 176.872 176.600 0.160 0.000 1.000 97 E CA 1.356 57.861 56.400 0.175 0.000 0.803 97 E CB 0.301 30.067 29.700 0.111 0.000 0.750 97 E HN 0.237 nan 8.360 nan 0.000 0.448 98 E N 1.203 121.502 120.200 0.165 0.000 2.313 98 E HA 0.154 4.504 4.350 0.000 0.000 0.272 98 E C -0.476 176.224 176.600 0.167 0.000 1.038 98 E CA -0.106 56.370 56.400 0.125 0.000 0.863 98 E CB 1.349 31.099 29.700 0.083 0.000 1.060 98 E HN 0.132 nan 8.360 nan 0.000 0.402 99 K N 1.350 121.816 120.400 0.110 0.000 2.138 99 K HA 0.488 4.808 4.320 0.000 0.000 0.251 99 K C 0.542 177.189 176.600 0.078 0.000 1.015 99 K CA -0.303 56.041 56.287 0.094 0.000 0.917 99 K CB 0.538 33.063 32.500 0.043 0.000 1.021 99 K HN 0.499 nan 8.250 nan 0.000 0.485 100 I N -3.099 117.480 120.570 0.015 0.000 2.969 100 I HA 0.409 4.579 4.170 0.000 0.000 0.307 100 I C -0.311 175.722 176.117 -0.139 0.000 1.149 100 I CA -0.987 60.291 61.300 -0.035 0.000 1.008 100 I CB 2.300 40.297 38.000 -0.004 0.000 1.232 100 I HN 0.668 nan 8.210 nan 0.000 0.435 101 S N 3.477 119.101 115.700 -0.127 0.000 2.614 101 S HA 0.222 4.692 4.470 0.000 0.000 0.265 101 S C 0.894 175.359 174.600 -0.225 0.000 1.303 101 S CA -0.614 57.500 58.200 -0.143 0.000 1.000 101 S CB 1.495 64.640 63.200 -0.092 0.000 0.935 101 S HN 0.827 nan 8.310 nan 0.000 0.551 102 L N 0.948 122.058 121.223 -0.188 0.000 2.043 102 L HA -0.111 4.229 4.340 0.000 0.000 0.212 102 L C 2.550 179.298 176.870 -0.204 0.000 1.075 102 L CA 2.262 56.974 54.840 -0.212 0.000 0.752 102 L CB -1.154 40.819 42.059 -0.143 0.000 0.891 102 L HN 1.017 nan 8.230 nan 0.000 0.432 103 E N -0.743 119.374 120.200 -0.139 0.000 2.106 103 E HA -0.225 4.125 4.350 0.000 0.000 0.192 103 E C 1.938 178.478 176.600 -0.100 0.000 0.984 103 E CA 1.258 57.601 56.400 -0.095 0.000 0.806 103 E CB -0.005 29.659 29.700 -0.061 0.000 0.750 103 E HN 0.676 nan 8.360 nan 0.000 0.458 104 E N 0.325 120.449 120.200 -0.126 0.000 2.031 104 E HA -0.181 4.169 4.350 0.000 0.000 0.193 104 E C 2.089 178.568 176.600 -0.201 0.000 0.994 104 E CA 1.014 57.349 56.400 -0.107 0.000 0.800 104 E CB -0.168 29.485 29.700 -0.079 0.000 0.752 104 E HN 0.303 nan 8.360 nan 0.000 0.447 105 A N 1.707 124.238 122.820 -0.482 0.000 1.908 105 A HA -0.263 4.057 4.320 0.000 0.000 0.218 105 A C 1.932 179.249 177.584 -0.445 0.000 1.181 105 A CA 1.744 53.143 52.037 -1.064 0.000 0.627 105 A CB -0.512 17.548 19.000 -1.566 0.000 0.818 105 A HN 0.250 nan 8.150 nan 0.000 0.445 106 E N 0.012 120.087 120.200 -0.209 0.000 2.107 106 E HA -0.140 4.210 4.350 0.000 0.000 0.191 106 E C 1.897 178.584 176.600 0.144 0.000 0.982 106 E CA 1.019 57.436 56.400 0.027 0.000 0.809 106 E CB -0.225 29.466 29.700 -0.015 0.000 0.756 106 E HN 0.594 nan 8.360 nan 0.000 0.459 107 K N 0.904 121.345 120.400 0.067 0.000 2.057 107 K HA -0.091 4.229 4.320 0.000 0.000 0.207 107 K C 2.227 178.919 176.600 0.154 0.000 1.049 107 K CA 1.035 57.380 56.287 0.097 0.000 0.931 107 K CB -0.114 32.422 32.500 0.060 0.000 0.714 107 K HN 0.147 nan 8.250 nan 0.000 0.440 108 I N -0.560 120.126 120.570 0.193 0.000 2.202 108 I HA -0.256 3.914 4.170 0.000 0.000 0.242 108 I C 2.323 178.625 176.117 0.308 0.000 1.091 108 I CA 1.133 62.594 61.300 0.268 0.000 1.368 108 I CB -0.322 37.923 38.000 0.409 0.000 1.058 108 I HN 0.313 nan 8.210 nan 0.000 0.410 109 W N 2.387 123.830 121.300 0.238 0.000 2.338 109 W HA -0.259 4.401 4.660 0.000 0.000 0.304 109 W C 2.646 179.223 176.519 0.095 0.000 1.212 109 W CA 1.899 59.366 57.345 0.204 0.000 1.264 109 W CB -0.120 29.503 29.460 0.273 0.000 1.142 109 W HN -0.055 nan 8.180 nan 0.000 0.512 110 K N 0.059 120.653 120.400 0.322 0.000 2.032 110 K HA -0.241 4.079 4.320 0.000 0.000 0.209 110 K C 1.917 178.498 176.600 -0.031 0.000 1.048 110 K CA 1.970 58.338 56.287 0.135 0.000 0.927 110 K CB -0.242 32.366 32.500 0.180 0.000 0.712 110 K HN 0.029 nan 8.250 nan 0.000 0.441 111 E N 0.270 120.477 120.200 0.011 0.000 2.152 111 E HA -0.124 4.226 4.350 0.000 0.000 0.192 111 E C 2.059 178.612 176.600 -0.080 0.000 0.983 111 E CA 0.753 57.143 56.400 -0.016 0.000 0.818 111 E CB -0.033 29.684 29.700 0.027 0.000 0.758 111 E HN 0.283 nan 8.360 nan 0.000 0.467 112 R N 0.967 121.371 120.500 -0.160 0.000 2.148 112 R HA 0.016 4.357 4.340 0.000 0.000 0.223 112 R C 2.133 178.306 176.300 -0.213 0.000 1.088 112 R CA 0.476 56.421 56.100 -0.258 0.000 0.985 112 R CB -0.244 29.756 30.300 -0.500 0.000 0.880 112 R HN 0.155 nan 8.270 nan 0.000 0.451 113 K N 1.132 121.287 120.400 -0.410 0.000 2.152 113 K HA -0.129 4.191 4.320 0.000 0.000 0.206 113 K C 1.841 178.322 176.600 -0.199 0.000 1.048 113 K CA 1.257 57.285 56.287 -0.433 0.000 0.933 113 K CB 0.043 32.146 32.500 -0.662 0.000 0.721 113 K HN 0.123 nan 8.250 nan 0.000 0.447 114 K N 0.612 120.937 120.400 -0.125 0.000 2.209 114 K HA -0.122 4.198 4.320 0.000 0.000 0.204 114 K C 1.363 177.945 176.600 -0.030 0.000 1.048 114 K CA 1.136 57.387 56.287 -0.060 0.000 0.940 114 K CB -0.180 32.300 32.500 -0.034 0.000 0.729 114 K HN 0.095 nan 8.250 nan 0.000 0.451 115 K N 0.000 120.406 120.400 0.010 0.000 2.780 115 K HA 0.000 4.320 4.320 0.000 0.000 0.191 115 K CA 0.000 56.289 56.287 0.003 0.000 0.838 115 K CB 0.000 32.542 32.500 0.070 0.000 1.064 115 K HN 0.000 nan 8.250 nan 0.000 0.543