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 3b6f_1_B DATA FIRST_RESID 24 DATA SEQUENCE DNIQGITKPA IRRLARRGGV KRISGLIYEE TRGVLKVFLE NVIRDAVTYT DATA SEQUENCE EHAKRKTVTA MDVVYALKRQ GRTLYGFGG 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 24 D HA 0.000 nan 4.640 nan 0.000 0.175 24 D C 0.000 176.304 176.300 0.007 0.000 2.045 24 D CA 0.000 54.002 54.000 0.004 0.000 0.868 24 D CB 0.000 40.801 40.800 0.002 0.000 0.688 25 N N 0.404 119.109 118.700 0.007 0.000 2.741 25 N HA -0.312 4.428 4.740 -0.000 0.000 0.171 25 N C 1.267 176.785 175.510 0.013 0.000 0.354 25 N CA 2.185 55.241 53.050 0.010 0.000 1.736 25 N CB -1.385 37.109 38.487 0.011 0.000 1.330 25 N HN 0.289 nan 8.380 nan 0.000 0.399 26 I N 2.596 123.175 120.570 0.015 0.000 2.353 26 I HA -0.117 4.053 4.170 -0.000 0.000 0.248 26 I C 2.240 178.368 176.117 0.018 0.000 1.119 26 I CA 1.725 63.036 61.300 0.019 0.000 1.417 26 I CB -0.280 37.732 38.000 0.021 0.000 1.078 26 I HN 0.237 nan 8.210 nan 0.000 0.421 27 Q N 0.363 120.172 119.800 0.015 0.000 2.378 27 Q HA 0.100 4.440 4.340 -0.000 0.000 0.205 27 Q C 2.047 178.051 176.000 0.006 0.000 0.954 27 Q CA 1.070 56.880 55.803 0.012 0.000 0.901 27 Q CB -0.708 28.035 28.738 0.008 0.000 0.981 27 Q HN 0.611 nan 8.270 nan 0.000 0.483 28 G N 0.145 108.949 108.800 0.007 0.000 2.776 28 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.209 28 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.209 28 G C 0.474 175.378 174.900 0.006 0.000 1.145 28 G CA -0.110 44.992 45.100 0.004 0.000 0.791 28 G HN 0.107 nan 8.290 nan 0.000 0.530 29 I N 2.697 123.274 120.570 0.011 0.000 2.304 29 I HA 0.165 4.335 4.170 -0.000 0.000 0.291 29 I C 0.606 176.733 176.117 0.017 0.000 1.018 29 I CA -0.811 60.498 61.300 0.015 0.000 1.260 29 I CB 0.254 38.266 38.000 0.021 0.000 1.390 29 I HN -0.057 nan 8.210 nan 0.000 0.475 30 T N 2.954 117.514 114.554 0.010 0.000 2.870 30 T HA 0.116 4.466 4.350 -0.000 0.000 0.300 30 T C 1.215 175.920 174.700 0.008 0.000 0.989 30 T CA -0.676 61.422 62.100 -0.004 0.000 1.139 30 T CB 1.301 70.164 68.868 -0.009 0.000 0.920 30 T HN 0.690 nan 8.240 nan 0.000 0.537 31 K N 3.653 124.021 120.400 -0.053 0.000 2.089 31 K HA -0.132 4.188 4.320 -0.000 0.000 0.210 31 K C -0.671 175.922 176.600 -0.012 0.000 1.048 31 K CA 1.518 57.724 56.287 -0.135 0.000 0.926 31 K CB -1.033 31.138 32.500 -0.549 0.000 0.714 31 K HN 0.481 nan 8.250 nan 0.000 0.448 32 P HA -0.111 nan 4.420 nan 0.000 0.217 32 P C 1.042 178.368 177.300 0.044 0.000 1.151 32 P CA 1.857 64.967 63.100 0.017 0.000 0.828 32 P CB -0.040 31.653 31.700 -0.011 0.000 0.788 33 A N 0.064 122.905 122.820 0.034 0.000 1.933 33 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 33 A C 2.342 179.955 177.584 0.049 0.000 1.175 33 A CA 1.254 53.310 52.037 0.032 0.000 0.628 33 A CB -1.586 17.426 19.000 0.020 0.000 0.814 33 A HN 0.104 nan 8.150 nan 0.000 0.444 34 I N -0.618 120.006 120.570 0.091 0.000 2.127 34 I HA -0.317 3.852 4.170 -0.000 0.000 0.241 34 I C 2.699 178.874 176.117 0.097 0.000 1.075 34 I CA 1.989 63.357 61.300 0.114 0.000 1.334 34 I CB -0.330 37.822 38.000 0.252 0.000 1.040 34 I HN 0.430 nan 8.210 nan 0.000 0.405 35 R N 1.192 121.789 120.500 0.161 0.000 2.091 35 R HA -0.184 4.156 4.340 -0.000 0.000 0.238 35 R C 2.478 178.808 176.300 0.050 0.000 1.136 35 R CA 1.513 57.681 56.100 0.114 0.000 0.959 35 R CB -0.212 30.176 30.300 0.147 0.000 0.856 35 R HN 0.261 nan 8.270 nan 0.000 0.437 36 R N 0.311 120.836 120.500 0.042 0.000 2.083 36 R HA -0.133 4.207 4.340 -0.000 0.000 0.237 36 R C 2.468 178.773 176.300 0.008 0.000 1.137 36 R CA 1.851 57.964 56.100 0.021 0.000 0.951 36 R CB -0.493 29.817 30.300 0.017 0.000 0.851 36 R HN 0.308 nan 8.270 nan 0.000 0.434 37 L N 0.013 121.238 121.223 0.004 0.000 2.093 37 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 37 L C 2.664 179.522 176.870 -0.019 0.000 1.085 37 L CA 1.009 55.841 54.840 -0.013 0.000 0.755 37 L CB -0.476 41.569 42.059 -0.024 0.000 0.904 37 L HN 0.251 nan 8.230 nan 0.000 0.435 38 A N -0.256 122.555 122.820 -0.016 0.000 1.902 38 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 38 A C 2.321 179.894 177.584 -0.018 0.000 1.181 38 A CA 1.159 53.180 52.037 -0.026 0.000 0.623 38 A CB -0.367 18.612 19.000 -0.035 0.000 0.818 38 A HN 0.231 nan 8.150 nan 0.000 0.443 39 R N -0.479 120.017 120.500 -0.007 0.000 2.105 39 R HA -0.117 4.223 4.340 -0.000 0.000 0.239 39 R C 2.207 178.502 176.300 -0.008 0.000 1.135 39 R CA 1.515 57.612 56.100 -0.004 0.000 0.967 39 R CB -0.678 29.624 30.300 0.003 0.000 0.861 39 R HN 0.653 nan 8.270 nan 0.000 0.442 40 R N 0.092 120.586 120.500 -0.010 0.000 2.148 40 R HA -0.074 4.266 4.340 -0.000 0.000 0.227 40 R C 1.900 178.190 176.300 -0.016 0.000 1.103 40 R CA 1.395 57.488 56.100 -0.012 0.000 0.983 40 R CB -0.288 30.004 30.300 -0.014 0.000 0.874 40 R HN 0.281 nan 8.270 nan 0.000 0.451 41 G N -1.171 107.617 108.800 -0.020 0.000 2.813 41 G HA2 0.088 4.048 3.960 -0.000 0.000 0.209 41 G HA3 0.088 4.048 3.960 -0.000 0.000 0.209 41 G C 0.717 175.606 174.900 -0.019 0.000 1.150 41 G CA 0.392 45.478 45.100 -0.023 0.000 0.785 41 G HN 0.510 nan 8.290 nan 0.000 0.535 42 G N -0.907 107.883 108.800 -0.016 0.000 2.165 42 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.226 42 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.226 42 G C 0.079 174.970 174.900 -0.014 0.000 1.035 42 G CA -0.068 45.024 45.100 -0.013 0.000 0.744 42 G HN 0.659 nan 8.290 nan 0.000 0.501 43 V N 1.051 120.955 119.914 -0.017 0.000 2.439 43 V HA 0.252 4.372 4.120 -0.000 0.000 0.271 43 V C 1.691 177.777 176.094 -0.013 0.000 1.040 43 V CA 0.950 63.238 62.300 -0.020 0.000 1.002 43 V CB 1.417 33.221 31.823 -0.031 0.000 1.000 43 V HN 0.517 nan 8.190 nan 0.000 0.477 44 K N 4.880 125.273 120.400 -0.011 0.000 2.005 44 K HA 0.080 4.400 4.320 -0.000 0.000 0.206 44 K C 1.025 177.623 176.600 -0.003 0.000 1.044 44 K CA 0.659 56.943 56.287 -0.005 0.000 0.942 44 K CB 0.255 32.752 32.500 -0.005 0.000 0.727 44 K HN 0.525 nan 8.250 nan 0.000 0.439 45 R N 0.811 121.305 120.500 -0.009 0.000 2.437 45 R HA 0.400 4.740 4.340 -0.000 0.000 0.310 45 R C -1.328 174.958 176.300 -0.024 0.000 0.955 45 R CA -0.373 55.723 56.100 -0.007 0.000 0.851 45 R CB 1.219 31.516 30.300 -0.005 0.000 1.161 45 R HN 0.131 nan 8.270 nan 0.000 0.446 46 I N 2.633 123.190 120.570 -0.022 0.000 2.355 46 I HA 0.193 4.363 4.170 -0.000 0.000 0.288 46 I C 0.284 176.358 176.117 -0.071 0.000 0.999 46 I CA -0.451 60.800 61.300 -0.082 0.000 1.163 46 I CB 1.900 39.829 38.000 -0.118 0.000 1.316 46 I HN 0.539 nan 8.210 nan 0.000 0.454 47 S N 3.949 119.591 115.700 -0.097 0.000 2.579 47 S HA 0.163 4.633 4.470 -0.000 0.000 0.275 47 S C 1.526 176.090 174.600 -0.060 0.000 1.345 47 S CA 0.258 58.426 58.200 -0.054 0.000 1.031 47 S CB 1.209 64.378 63.200 -0.052 0.000 0.892 47 S HN 0.831 nan 8.310 nan 0.000 0.529 48 G N 2.953 111.791 108.800 0.063 0.000 2.442 48 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.219 48 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.219 48 G C 1.275 176.276 174.900 0.169 0.000 1.141 48 G CA 0.888 46.108 45.100 0.201 0.000 0.763 48 G HN 0.689 nan 8.290 nan 0.000 0.554 49 L N 0.588 121.834 121.223 0.040 0.000 2.083 49 L HA -0.065 4.275 4.340 -0.000 0.000 0.209 49 L C 2.753 179.601 176.870 -0.036 0.000 1.083 49 L CA 0.313 55.166 54.840 0.021 0.000 0.752 49 L CB -0.344 41.714 42.059 -0.002 0.000 0.899 49 L HN 0.097 nan 8.230 nan 0.000 0.433 50 I N -0.475 119.990 120.570 -0.176 0.000 2.182 50 I HA -0.385 3.785 4.170 -0.000 0.000 0.248 50 I C 2.580 178.556 176.117 -0.235 0.000 1.073 50 I CA 2.066 63.205 61.300 -0.269 0.000 1.335 50 I CB -1.409 36.332 38.000 -0.432 0.000 1.031 50 I HN 0.252 nan 8.210 nan 0.000 0.420 51 Y N 1.120 121.416 120.300 -0.007 0.000 2.151 51 Y HA -0.216 4.334 4.550 -0.000 0.000 0.284 51 Y C 2.720 178.617 175.900 -0.006 0.000 1.166 51 Y CA 1.364 59.459 58.100 -0.007 0.000 1.163 51 Y CB -0.688 37.768 38.460 -0.006 0.000 0.974 51 Y HN 0.210 nan 8.280 nan 0.000 0.511 52 E N 0.185 120.464 120.200 0.133 0.000 2.047 52 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 52 E C 2.130 178.751 176.600 0.035 0.000 0.987 52 E CA 1.122 57.566 56.400 0.073 0.000 0.799 52 E CB -0.200 29.535 29.700 0.059 0.000 0.752 52 E HN 0.455 nan 8.360 nan 0.000 0.449 53 E N 0.067 120.273 120.200 0.010 0.000 2.085 53 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 53 E C 2.027 178.621 176.600 -0.010 0.000 0.994 53 E CA 1.818 58.214 56.400 -0.006 0.000 0.801 53 E CB -0.213 29.471 29.700 -0.028 0.000 0.743 53 E HN 0.177 nan 8.360 nan 0.000 0.453 54 T N 0.258 114.799 114.554 -0.021 0.000 2.652 54 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 54 T C 1.810 176.508 174.700 -0.003 0.000 1.039 54 T CA 1.636 63.721 62.100 -0.024 0.000 1.153 54 T CB -0.268 68.583 68.868 -0.029 0.000 0.863 54 T HN 0.170 nan 8.240 nan 0.000 0.428 55 R N 0.806 121.317 120.500 0.019 0.000 2.083 55 R HA -0.016 4.324 4.340 -0.000 0.000 0.237 55 R C 2.787 179.102 176.300 0.025 0.000 1.137 55 R CA 1.354 57.469 56.100 0.025 0.000 0.951 55 R CB -0.706 29.616 30.300 0.036 0.000 0.851 55 R HN 0.439 nan 8.270 nan 0.000 0.434 56 G N -0.257 108.557 108.800 0.023 0.000 2.956 56 G HA2 0.023 3.983 3.960 -0.000 0.000 0.207 56 G HA3 0.023 3.983 3.960 -0.000 0.000 0.207 56 G C 0.987 175.902 174.900 0.026 0.000 1.162 56 G CA 0.113 45.228 45.100 0.024 0.000 0.796 56 G HN 0.137 nan 8.290 nan 0.000 0.527 57 V N -0.430 119.497 119.914 0.023 0.000 3.572 57 V HA 0.138 4.258 4.120 -0.000 0.000 0.260 57 V C 2.090 178.215 176.094 0.053 0.000 1.324 57 V CA 0.200 62.519 62.300 0.032 0.000 1.068 57 V CB 0.631 32.460 31.823 0.010 0.000 0.837 57 V HN 0.323 nan 8.190 nan 0.000 0.450 58 L N 0.871 122.112 121.223 0.030 0.000 2.156 58 L HA 0.007 4.347 4.340 -0.000 0.000 0.208 58 L C 2.221 179.158 176.870 0.113 0.000 1.095 58 L CA 2.120 56.981 54.840 0.035 0.000 0.770 58 L CB -0.597 41.457 42.059 -0.008 0.000 0.914 58 L HN 0.239 nan 8.230 nan 0.000 0.439 59 K N -0.788 119.661 120.400 0.082 0.000 1.978 59 K HA -0.158 4.162 4.320 -0.000 0.000 0.214 59 K C 1.908 178.565 176.600 0.095 0.000 1.049 59 K CA 2.258 58.592 56.287 0.078 0.000 0.939 59 K CB -0.317 32.213 32.500 0.049 0.000 0.721 59 K HN 0.225 nan 8.250 nan 0.000 0.441 60 V N 1.371 121.338 119.914 0.088 0.000 2.233 60 V HA -0.311 3.809 4.120 -0.000 0.000 0.252 60 V C 2.118 178.267 176.094 0.092 0.000 1.063 60 V CA 2.335 64.680 62.300 0.074 0.000 1.032 60 V CB -0.758 31.107 31.823 0.069 0.000 0.645 60 V HN 0.384 nan 8.190 nan 0.000 0.446 61 F N 0.177 120.127 119.950 -0.000 0.000 2.045 61 F HA -0.315 4.212 4.527 0.000 0.000 0.297 61 F C 2.096 177.895 175.800 -0.001 0.000 1.114 61 F CA 2.309 60.308 58.000 -0.001 0.000 1.207 61 F CB -0.414 38.584 39.000 -0.003 0.000 0.964 61 F HN 0.022 nan 8.300 nan 0.000 0.486 62 L N 0.037 121.393 121.223 0.222 0.000 1.961 62 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 62 L C 2.405 179.275 176.870 0.000 0.000 1.072 62 L CA 1.988 56.894 54.840 0.110 0.000 0.749 62 L CB -1.034 41.107 42.059 0.137 0.000 0.889 62 L HN 0.162 nan 8.230 nan 0.000 0.432 63 E N 0.195 120.403 120.200 0.014 0.000 2.095 63 E HA -0.320 4.030 4.350 -0.000 0.000 0.212 63 E C 1.923 178.498 176.600 -0.042 0.000 1.044 63 E CA 2.202 58.597 56.400 -0.008 0.000 0.857 63 E CB -0.407 29.293 29.700 0.001 0.000 0.764 63 E HN 0.480 nan 8.360 nan 0.000 0.462 64 N N 0.051 118.710 118.700 -0.069 0.000 2.104 64 N HA -0.145 4.595 4.740 -0.000 0.000 0.190 64 N C 1.833 177.260 175.510 -0.138 0.000 1.024 64 N CA 1.224 54.213 53.050 -0.102 0.000 0.853 64 N CB -0.352 38.060 38.487 -0.125 0.000 1.008 64 N HN -0.023 nan 8.380 nan 0.000 0.424 65 V N 1.240 121.027 119.914 -0.212 0.000 2.223 65 V HA -0.200 3.920 4.120 -0.000 0.000 0.244 65 V C 2.064 178.105 176.094 -0.088 0.000 1.045 65 V CA 1.560 63.734 62.300 -0.209 0.000 1.000 65 V CB -0.624 31.021 31.823 -0.297 0.000 0.635 65 V HN 0.255 nan 8.190 nan 0.000 0.445 66 I N -0.303 120.232 120.570 -0.059 0.000 2.226 66 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 66 I C 2.696 178.801 176.117 -0.020 0.000 1.100 66 I CA 1.870 63.155 61.300 -0.024 0.000 1.374 66 I CB -0.626 37.368 38.000 -0.011 0.000 1.057 66 I HN 0.221 nan 8.210 nan 0.000 0.413 67 R N 1.283 121.764 120.500 -0.032 0.000 2.136 67 R HA -0.283 4.057 4.340 -0.000 0.000 0.242 67 R C 1.930 178.200 176.300 -0.050 0.000 1.131 67 R CA 2.638 58.715 56.100 -0.038 0.000 0.937 67 R CB -0.377 29.897 30.300 -0.043 0.000 0.863 67 R HN 0.277 nan 8.270 nan 0.000 0.435 68 D N -0.418 119.954 120.400 -0.047 0.000 2.178 68 D HA -0.093 4.547 4.640 -0.000 0.000 0.201 68 D C 1.629 177.943 176.300 0.022 0.000 0.980 68 D CA 1.413 55.384 54.000 -0.048 0.000 0.842 68 D CB -0.179 40.628 40.800 0.012 0.000 0.948 68 D HN 0.457 nan 8.370 nan 0.000 0.472 69 A N 0.165 123.036 122.820 0.085 0.000 1.825 69 A HA -0.123 4.197 4.320 -0.000 0.000 0.214 69 A C 2.471 180.147 177.584 0.155 0.000 1.206 69 A CA 1.325 53.465 52.037 0.172 0.000 0.609 69 A CB -0.973 18.059 19.000 0.052 0.000 0.851 69 A HN 0.107 nan 8.150 nan 0.000 0.445 70 V N 0.659 120.607 119.914 0.056 0.000 2.439 70 V HA -0.277 3.843 4.120 -0.000 0.000 0.253 70 V C 2.659 178.770 176.094 0.028 0.000 1.074 70 V CA 2.467 64.791 62.300 0.040 0.000 1.076 70 V CB -1.424 30.406 31.823 0.012 0.000 0.664 70 V HN 0.672 nan 8.190 nan 0.000 0.461 71 T N -1.108 113.419 114.554 -0.045 0.000 2.881 71 T HA -0.199 4.151 4.350 -0.000 0.000 0.270 71 T C 1.608 176.241 174.700 -0.111 0.000 1.068 71 T CA 1.716 63.742 62.100 -0.124 0.000 1.131 71 T CB -0.337 68.384 68.868 -0.244 0.000 0.871 71 T HN 0.585 nan 8.240 nan 0.000 0.479 72 Y N 1.622 121.967 120.300 0.074 0.000 2.243 72 Y HA -0.078 4.472 4.550 -0.000 0.000 0.293 72 Y C 3.016 178.981 175.900 0.108 0.000 1.124 72 Y CA 0.886 59.048 58.100 0.102 0.000 1.159 72 Y CB -0.984 37.550 38.460 0.124 0.000 1.008 72 Y HN 0.132 nan 8.280 nan 0.000 0.527 73 T N 0.242 114.929 114.554 0.221 0.000 2.570 73 T HA -0.282 4.068 4.350 -0.000 0.000 0.266 73 T C 1.442 176.216 174.700 0.123 0.000 1.071 73 T CA 1.951 64.132 62.100 0.136 0.000 1.172 73 T CB -0.566 68.351 68.868 0.081 0.000 0.864 73 T HN 0.392 nan 8.240 nan 0.000 0.421 74 E N -0.358 119.898 120.200 0.093 0.000 2.455 74 E HA -0.164 4.186 4.350 -0.000 0.000 0.202 74 E C 1.821 178.467 176.600 0.076 0.000 1.045 74 E CA 0.710 57.146 56.400 0.060 0.000 0.872 74 E CB -0.122 29.593 29.700 0.025 0.000 0.792 74 E HN 0.671 nan 8.360 nan 0.000 0.542 75 H N -0.709 118.389 119.070 0.047 0.000 2.406 75 H HA 0.225 4.781 4.556 -0.000 0.000 0.304 75 H C 1.906 177.269 175.328 0.058 0.000 1.042 75 H CA 0.856 56.934 56.048 0.051 0.000 1.360 75 H CB 0.262 30.068 29.762 0.073 0.000 1.448 75 H HN 0.120 nan 8.280 nan 0.000 0.553 76 A N 0.554 123.540 122.820 0.277 0.000 2.209 76 A HA 0.053 4.373 4.320 -0.000 0.000 0.212 76 A C 0.175 177.822 177.584 0.105 0.000 1.158 76 A CA 0.579 52.729 52.037 0.189 0.000 0.742 76 A CB -0.363 18.731 19.000 0.158 0.000 0.790 76 A HN 0.560 nan 8.150 nan 0.000 0.472 77 K N -0.730 119.717 120.400 0.079 0.000 4.278 77 K HA -0.127 4.193 4.320 -0.000 0.000 0.306 77 K C -0.716 175.910 176.600 0.043 0.000 1.041 77 K CA 0.777 57.089 56.287 0.042 0.000 0.957 77 K CB -1.283 31.232 32.500 0.026 0.000 1.522 77 K HN 0.677 nan 8.250 nan 0.000 0.437 78 R N 0.854 121.381 120.500 0.046 0.000 2.725 78 R HA 0.328 4.668 4.340 -0.000 0.000 0.277 78 R C 0.149 176.467 176.300 0.031 0.000 0.987 78 R CA -1.102 55.022 56.100 0.040 0.000 0.901 78 R CB 1.424 31.754 30.300 0.049 0.000 1.207 78 R HN 0.118 nan 8.270 nan 0.000 0.463 79 K N 0.617 121.031 120.400 0.024 0.000 2.373 79 K HA 0.176 4.496 4.320 -0.000 0.000 0.202 79 K C -0.417 176.193 176.600 0.017 0.000 1.025 79 K CA 0.282 56.580 56.287 0.018 0.000 1.115 79 K CB 1.301 33.809 32.500 0.014 0.000 0.858 79 K HN 0.424 nan 8.250 nan 0.000 0.525 80 T N 1.246 115.811 114.554 0.019 0.000 2.841 80 T HA 0.186 4.536 4.350 -0.000 0.000 0.285 80 T C -0.202 174.506 174.700 0.014 0.000 0.991 80 T CA -0.575 61.534 62.100 0.015 0.000 0.966 80 T CB 2.389 71.265 68.868 0.013 0.000 0.962 80 T HN -0.225 nan 8.240 nan 0.000 0.438 81 V N 5.020 124.939 119.914 0.008 0.000 2.400 81 V HA 0.129 4.249 4.120 -0.000 0.000 0.263 81 V C 1.530 177.614 176.094 -0.016 0.000 1.026 81 V CA -0.399 61.901 62.300 0.000 0.000 1.077 81 V CB -1.192 30.628 31.823 -0.005 0.000 1.054 81 V HN 1.095 nan 8.190 nan 0.000 0.477 82 T N 2.761 117.302 114.554 -0.023 0.000 2.667 82 T HA 0.379 4.729 4.350 -0.000 0.000 0.305 82 T C 1.445 176.096 174.700 -0.082 0.000 1.022 82 T CA 0.064 62.140 62.100 -0.040 0.000 0.995 82 T CB 1.055 69.900 68.868 -0.038 0.000 1.026 82 T HN 0.622 nan 8.240 nan 0.000 0.527 83 A N 0.321 123.094 122.820 -0.078 0.000 1.898 83 A HA 0.059 4.379 4.320 -0.000 0.000 0.214 83 A C 2.443 179.884 177.584 -0.237 0.000 1.183 83 A CA 0.964 52.938 52.037 -0.106 0.000 0.622 83 A CB -0.772 18.234 19.000 0.009 0.000 0.824 83 A HN 0.731 nan 8.150 nan 0.000 0.444 84 M N 0.363 119.794 119.600 -0.282 0.000 2.108 84 M HA -0.148 4.332 4.480 -0.000 0.000 0.261 84 M C 1.389 176.992 176.300 -1.163 0.000 1.066 84 M CA 1.225 56.138 55.300 -0.646 0.000 1.107 84 M CB -1.697 30.717 32.600 -0.309 0.000 1.356 84 M HN 0.327 nan 8.290 nan 0.000 0.406 85 D N 0.293 120.358 120.400 -0.558 0.000 2.220 85 D HA -0.138 4.502 4.640 -0.000 0.000 0.198 85 D C 2.058 178.162 176.300 -0.326 0.000 1.001 85 D CA 1.353 55.154 54.000 -0.332 0.000 0.875 85 D CB 0.112 40.861 40.800 -0.085 0.000 0.921 85 D HN 0.279 nan 8.370 nan 0.000 0.454 86 V N -0.406 119.292 119.914 -0.360 0.000 2.403 86 V HA -0.104 4.016 4.120 -0.000 0.000 0.239 86 V C 2.661 178.606 176.094 -0.249 0.000 1.041 86 V CA 0.454 62.615 62.300 -0.232 0.000 1.051 86 V CB -0.774 30.923 31.823 -0.209 0.000 0.704 86 V HN -0.045 nan 8.190 nan 0.000 0.472 87 V N 0.511 120.237 119.914 -0.313 0.000 2.242 87 V HA -0.422 3.698 4.120 -0.000 0.000 0.257 87 V C 2.342 178.413 176.094 -0.038 0.000 1.073 87 V CA 2.992 65.197 62.300 -0.159 0.000 1.058 87 V CB -1.227 30.523 31.823 -0.120 0.000 0.664 87 V HN 0.620 nan 8.190 nan 0.000 0.451 88 Y N 0.272 120.454 120.300 -0.196 0.000 2.181 88 Y HA -0.110 4.440 4.550 0.000 0.000 0.288 88 Y C 2.609 178.475 175.900 -0.057 0.000 1.146 88 Y CA 0.552 58.499 58.100 -0.255 0.000 1.164 88 Y CB -0.712 37.301 38.460 -0.746 0.000 0.982 88 Y HN 0.264 nan 8.280 nan 0.000 0.515 89 A N 1.252 124.158 122.820 0.142 0.000 1.859 89 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 89 A C 2.217 179.843 177.584 0.071 0.000 1.198 89 A CA 1.870 54.023 52.037 0.194 0.000 0.629 89 A CB -1.187 17.881 19.000 0.114 0.000 0.830 89 A HN 0.485 nan 8.150 nan 0.000 0.446 90 L N -0.702 120.530 121.223 0.015 0.000 2.131 90 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 90 L C 2.638 179.535 176.870 0.044 0.000 1.092 90 L CA 1.799 56.641 54.840 0.004 0.000 0.759 90 L CB -0.452 41.610 42.059 0.005 0.000 0.903 90 L HN 0.540 nan 8.230 nan 0.000 0.435 91 K N 1.351 121.795 120.400 0.074 0.000 1.973 91 K HA -0.234 4.086 4.320 -0.000 0.000 0.212 91 K C 2.347 178.991 176.600 0.073 0.000 1.047 91 K CA 1.920 58.258 56.287 0.086 0.000 0.937 91 K CB -0.081 32.479 32.500 0.100 0.000 0.721 91 K HN 0.271 nan 8.250 nan 0.000 0.440 92 R N 0.326 120.881 120.500 0.091 0.000 2.120 92 R HA -0.082 4.258 4.340 -0.000 0.000 0.234 92 R C 2.148 178.478 176.300 0.049 0.000 1.123 92 R CA 1.238 57.388 56.100 0.082 0.000 0.975 92 R CB -0.355 30.024 30.300 0.131 0.000 0.866 92 R HN 0.231 nan 8.270 nan 0.000 0.446 93 Q N 0.234 120.054 119.800 0.034 0.000 2.181 93 Q HA -0.088 4.252 4.340 -0.000 0.000 0.205 93 Q C 1.339 177.342 176.000 0.004 0.000 0.980 93 Q CA 2.003 57.801 55.803 -0.009 0.000 0.862 93 Q CB 0.052 28.752 28.738 -0.063 0.000 0.905 93 Q HN 0.808 nan 8.270 nan 0.000 0.429 94 G N 0.111 108.927 108.800 0.025 0.000 2.218 94 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.216 94 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.216 94 G C 0.553 175.479 174.900 0.043 0.000 0.994 94 G CA 0.063 45.183 45.100 0.034 0.000 0.637 94 G HN 0.287 nan 8.290 nan 0.000 0.505 95 R N 2.014 122.540 120.500 0.043 0.000 3.782 95 R HA 0.297 4.637 4.340 -0.000 0.000 0.291 95 R C 0.343 176.688 176.300 0.075 0.000 1.539 95 R CA 0.323 56.463 56.100 0.066 0.000 1.345 95 R CB -0.175 30.184 30.300 0.100 0.000 1.408 95 R HN 0.378 nan 8.270 nan 0.000 0.654 96 T N 1.258 115.862 114.554 0.083 0.000 2.897 96 T HA -0.088 4.262 4.350 -0.000 0.000 0.304 96 T C 0.062 174.857 174.700 0.159 0.000 1.051 96 T CA 0.366 62.543 62.100 0.129 0.000 1.132 96 T CB 0.546 69.514 68.868 0.167 0.000 1.066 96 T HN 0.099 nan 8.240 nan 0.000 0.518 97 L N 2.194 123.548 121.223 0.220 0.000 2.323 97 L HA 0.661 5.001 4.340 -0.000 0.000 0.265 97 L C -1.632 175.550 176.870 0.519 0.000 1.012 97 L CA -0.967 54.039 54.840 0.276 0.000 0.820 97 L CB 1.674 43.823 42.059 0.150 0.000 1.334 97 L HN 0.558 nan 8.230 nan 0.000 0.427 98 Y N 1.812 122.210 120.300 0.163 0.000 2.364 98 Y HA 0.612 5.162 4.550 0.000 0.000 0.340 98 Y C 0.758 176.765 175.900 0.179 0.000 0.975 98 Y CA -1.068 57.117 58.100 0.142 0.000 1.089 98 Y CB 1.973 40.482 38.460 0.082 0.000 1.192 98 Y HN 0.706 nan 8.280 nan 0.000 0.454 99 G N 2.387 111.294 108.800 0.179 0.000 2.467 99 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.242 99 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.242 99 G C -0.458 174.251 174.900 -0.319 0.000 1.127 99 G CA 0.060 45.127 45.100 -0.056 0.000 0.924 99 G HN 0.585 nan 8.290 nan 0.000 0.499 100 F N -1.432 118.520 119.950 0.003 0.000 2.897 100 F HA 0.262 4.789 4.527 -0.000 0.000 0.377 100 F C 2.291 178.076 175.800 -0.025 0.000 0.917 100 F CA 0.467 58.462 58.000 -0.010 0.000 1.079 100 F CB -0.105 38.888 39.000 -0.012 0.000 1.068 100 F HN 0.306 nan 8.300 nan 0.000 0.581 101 G N 0.986 109.869 108.800 0.139 0.000 2.615 101 G HA2 0.168 4.127 3.960 -0.000 0.000 0.213 101 G HA3 0.168 4.127 3.960 -0.000 0.000 0.213 101 G C 0.973 175.900 174.900 0.044 0.000 1.135 101 G CA 0.691 45.837 45.100 0.077 0.000 0.772 101 G HN 0.387 nan 8.290 nan 0.000 0.542 102 G N 0.000 108.818 108.800 0.029 0.000 5.446 102 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 102 G CA 0.000 45.106 45.100 0.010 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925