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 3d0w_1_C DATA FIRST_RESID 21 DATA SEQUENCE IKEDILKDFE EFKGYLKKQV NRGKKLGLDD GKLVKSAAIL GDYLAKHEEP DATA SEQUENCE QNGEEXLLQE LWSVADEDEK EHLAQLLVKL VDKQ 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 21 I HA 0.000 nan 4.170 nan 0.000 0.288 21 I C 0.000 176.117 176.117 0.000 0.000 1.063 21 I CA 0.000 61.295 61.300 -0.009 0.000 1.566 21 I CB 0.000 37.989 38.000 -0.018 0.000 1.214 22 K N 3.766 124.167 120.400 0.001 0.000 2.600 22 K HA -0.109 4.211 4.320 0.001 0.000 0.280 22 K C 0.679 177.288 176.600 0.015 0.000 0.971 22 K CA 0.387 56.678 56.287 0.007 0.000 1.053 22 K CB 0.731 33.235 32.500 0.006 0.000 0.856 22 K HN 0.459 nan 8.250 nan 0.000 0.495 23 E N 1.695 121.905 120.200 0.017 0.000 2.110 23 E HA -0.220 4.130 4.350 0.001 0.000 0.193 23 E C 1.406 178.025 176.600 0.032 0.000 0.988 23 E CA 1.790 58.204 56.400 0.024 0.000 0.804 23 E CB -0.087 29.625 29.700 0.020 0.000 0.745 23 E HN 0.690 nan 8.360 nan 0.000 0.458 24 D N 0.713 121.129 120.400 0.026 0.000 2.144 24 D HA -0.170 4.471 4.640 0.001 0.000 0.199 24 D C 1.754 178.079 176.300 0.041 0.000 0.984 24 D CA 0.827 54.844 54.000 0.029 0.000 0.834 24 D CB -0.180 40.632 40.800 0.020 0.000 0.955 24 D HN 0.129 nan 8.370 nan 0.000 0.465 25 I N 1.156 121.748 120.570 0.037 0.000 2.142 25 I HA -0.199 3.971 4.170 0.001 0.000 0.240 25 I C 2.887 179.057 176.117 0.088 0.000 1.078 25 I CA 0.601 61.928 61.300 0.045 0.000 1.343 25 I CB -1.169 36.842 38.000 0.018 0.000 1.046 25 I HN 0.062 nan 8.210 nan 0.000 0.405 26 L N 0.515 121.787 121.223 0.081 0.000 2.013 26 L HA -0.266 4.074 4.340 0.001 0.000 0.212 26 L C 2.697 179.666 176.870 0.165 0.000 1.073 26 L CA 1.700 56.616 54.840 0.127 0.000 0.753 26 L CB -0.633 41.477 42.059 0.085 0.000 0.890 26 L HN 0.269 nan 8.230 nan 0.000 0.432 27 K N -0.040 120.424 120.400 0.106 0.000 2.063 27 K HA -0.222 4.099 4.320 0.001 0.000 0.208 27 K C 1.718 178.378 176.600 0.099 0.000 1.048 27 K CA 1.858 58.198 56.287 0.087 0.000 0.928 27 K CB -0.062 32.471 32.500 0.055 0.000 0.713 27 K HN 0.324 nan 8.250 nan 0.000 0.442 28 D N -0.104 120.360 120.400 0.108 0.000 2.144 28 D HA -0.171 4.469 4.640 0.001 0.000 0.199 28 D C 1.731 178.136 176.300 0.176 0.000 0.984 28 D CA 0.966 55.032 54.000 0.109 0.000 0.834 28 D CB -0.171 40.679 40.800 0.083 0.000 0.955 28 D HN 0.212 nan 8.370 nan 0.000 0.465 29 F N 2.254 122.255 119.950 0.085 0.000 2.113 29 F HA -0.128 4.399 4.527 0.000 0.000 0.297 29 F C 2.225 178.135 175.800 0.184 0.000 1.103 29 F CA 1.121 59.210 58.000 0.148 0.000 1.248 29 F CB 0.067 39.125 39.000 0.097 0.000 0.999 29 F HN -0.241 nan 8.300 nan 0.000 0.475 30 E N 0.601 120.850 120.200 0.082 0.000 2.110 30 E HA -0.213 4.137 4.350 0.001 0.000 0.193 30 E C 2.120 178.678 176.600 -0.070 0.000 0.988 30 E CA 1.559 57.943 56.400 -0.027 0.000 0.804 30 E CB -0.472 29.266 29.700 0.063 0.000 0.745 30 E HN 0.620 nan 8.360 nan 0.000 0.458 31 E N -0.150 120.050 120.200 -0.001 0.000 2.072 31 E HA -0.141 4.210 4.350 0.001 0.000 0.191 31 E C 1.889 178.495 176.600 0.011 0.000 0.985 31 E CA 0.625 57.028 56.400 0.004 0.000 0.801 31 E CB -0.233 29.483 29.700 0.026 0.000 0.750 31 E HN 0.161 nan 8.360 nan 0.000 0.452 32 F N 2.261 122.132 119.950 -0.131 0.000 2.102 32 F HA -0.175 4.352 4.527 0.000 0.000 0.298 32 F C 2.202 177.896 175.800 -0.177 0.000 1.105 32 F CA 1.643 59.573 58.000 -0.116 0.000 1.239 32 F CB -0.046 38.879 39.000 -0.125 0.000 0.991 32 F HN -0.240 nan 8.300 nan 0.000 0.474 33 K N -0.083 120.021 120.400 -0.494 0.000 2.097 33 K HA -0.064 4.256 4.320 0.001 0.000 0.205 33 K C 2.322 178.698 176.600 -0.373 0.000 1.050 33 K CA 1.298 57.239 56.287 -0.577 0.000 0.938 33 K CB -0.779 31.366 32.500 -0.592 0.000 0.718 33 K HN 0.412 nan 8.250 nan 0.000 0.442 34 G N -0.013 108.646 108.800 -0.236 0.000 2.408 34 G HA2 -0.290 3.671 3.960 0.001 0.000 0.217 34 G HA3 -0.290 3.671 3.960 0.001 0.000 0.217 34 G C 1.340 176.153 174.900 -0.145 0.000 1.150 34 G CA 0.739 45.748 45.100 -0.151 0.000 0.776 34 G HN 0.406 nan 8.290 nan 0.000 0.542 35 Y N 1.261 121.385 120.300 -0.292 0.000 2.145 35 Y HA -0.004 4.547 4.550 0.001 0.000 0.286 35 Y C 2.534 178.186 175.900 -0.414 0.000 1.145 35 Y CA 1.158 59.076 58.100 -0.303 0.000 1.148 35 Y CB -0.335 37.959 38.460 -0.277 0.000 0.981 35 Y HN 0.100 nan 8.280 nan 0.000 0.507 36 L N 0.154 120.996 121.223 -0.635 0.000 2.083 36 L HA -0.223 4.117 4.340 0.001 0.000 0.209 36 L C 2.569 179.139 176.870 -0.500 0.000 1.083 36 L CA 1.865 56.261 54.840 -0.739 0.000 0.752 36 L CB -0.603 41.024 42.059 -0.720 0.000 0.899 36 L HN 0.153 nan 8.230 nan 0.000 0.433 37 K N 0.686 120.867 120.400 -0.365 0.000 2.097 37 K HA -0.227 4.094 4.320 0.001 0.000 0.206 37 K C 2.201 178.661 176.600 -0.235 0.000 1.049 37 K CA 1.361 57.498 56.287 -0.250 0.000 0.933 37 K CB 0.089 32.478 32.500 -0.185 0.000 0.717 37 K HN 0.084 nan 8.250 nan 0.000 0.442 38 K N 0.047 120.291 120.400 -0.259 0.000 2.155 38 K HA -0.113 4.208 4.320 0.001 0.000 0.203 38 K C 2.164 178.603 176.600 -0.268 0.000 1.052 38 K CA 1.031 57.188 56.287 -0.217 0.000 0.948 38 K CB 0.201 32.599 32.500 -0.170 0.000 0.728 38 K HN 0.142 nan 8.250 nan 0.000 0.448 39 Q N 0.166 119.715 119.800 -0.418 0.000 2.050 39 Q HA -0.147 4.193 4.340 0.001 0.000 0.202 39 Q C 2.204 178.044 176.000 -0.268 0.000 0.980 39 Q CA 1.422 56.975 55.803 -0.417 0.000 0.840 39 Q CB -0.322 28.035 28.738 -0.635 0.000 0.898 39 Q HN 0.183 nan 8.270 nan 0.000 0.424 40 V N 2.451 122.213 119.914 -0.253 0.000 2.295 40 V HA -0.250 3.871 4.120 0.001 0.000 0.246 40 V C 2.317 178.334 176.094 -0.127 0.000 1.049 40 V CA 1.917 64.115 62.300 -0.170 0.000 1.024 40 V CB -0.805 30.924 31.823 -0.156 0.000 0.648 40 V HN 0.488 nan 8.190 nan 0.000 0.447 41 N N 0.229 118.852 118.700 -0.129 0.000 2.084 41 N HA -0.236 4.504 4.740 0.001 0.000 0.190 41 N C 2.190 177.649 175.510 -0.085 0.000 1.030 41 N CA 1.330 54.323 53.050 -0.095 0.000 0.849 41 N CB -0.161 38.272 38.487 -0.090 0.000 1.012 41 N HN 0.271 nan 8.380 nan 0.000 0.423 42 R N 0.601 121.040 120.500 -0.101 0.000 2.083 42 R HA -0.086 4.255 4.340 0.001 0.000 0.237 42 R C 2.182 178.439 176.300 -0.073 0.000 1.137 42 R CA 1.663 57.713 56.100 -0.084 0.000 0.951 42 R CB -1.035 29.207 30.300 -0.097 0.000 0.851 42 R HN 0.361 nan 8.270 nan 0.000 0.434 43 G N 0.889 109.638 108.800 -0.085 0.000 2.418 43 G HA2 -0.235 3.726 3.960 0.001 0.000 0.217 43 G HA3 -0.235 3.726 3.960 0.001 0.000 0.217 43 G C 1.505 176.374 174.900 -0.052 0.000 1.158 43 G CA 0.581 45.641 45.100 -0.067 0.000 0.771 43 G HN 0.326 nan 8.290 nan 0.000 0.545 44 K N 0.079 120.446 120.400 -0.055 0.000 2.097 44 K HA -0.011 4.309 4.320 0.001 0.000 0.205 44 K C 2.577 179.155 176.600 -0.036 0.000 1.050 44 K CA 0.811 57.072 56.287 -0.043 0.000 0.938 44 K CB -0.020 32.453 32.500 -0.045 0.000 0.718 44 K HN 0.032 nan 8.250 nan 0.000 0.442 45 K N 1.088 121.464 120.400 -0.040 0.000 2.057 45 K HA -0.057 4.264 4.320 0.001 0.000 0.206 45 K C 2.115 178.698 176.600 -0.028 0.000 1.050 45 K CA 1.046 57.314 56.287 -0.033 0.000 0.935 45 K CB -0.359 32.120 32.500 -0.035 0.000 0.715 45 K HN 0.169 nan 8.250 nan 0.000 0.439 46 L N 0.030 121.234 121.223 -0.031 0.000 2.083 46 L HA -0.121 4.219 4.340 0.001 0.000 0.209 46 L C 2.455 179.313 176.870 -0.021 0.000 1.083 46 L CA 1.439 56.264 54.840 -0.025 0.000 0.752 46 L CB -0.915 41.128 42.059 -0.027 0.000 0.899 46 L HN 0.271 nan 8.230 nan 0.000 0.433 47 G N 0.248 109.034 108.800 -0.023 0.000 2.421 47 G HA2 -0.282 3.679 3.960 0.001 0.000 0.216 47 G HA3 -0.282 3.679 3.960 0.001 0.000 0.216 47 G C 1.565 176.456 174.900 -0.016 0.000 1.171 47 G CA 0.634 45.723 45.100 -0.018 0.000 0.775 47 G HN 0.225 nan 8.290 nan 0.000 0.543 48 L N 1.007 122.220 121.223 -0.018 0.000 2.127 48 L HA -0.042 4.299 4.340 0.001 0.000 0.211 48 L C 1.961 178.823 176.870 -0.014 0.000 1.089 48 L CA 2.023 56.854 54.840 -0.016 0.000 0.757 48 L CB -0.423 41.626 42.059 -0.017 0.000 0.899 48 L HN 0.089 nan 8.230 nan 0.000 0.434 49 D N -0.270 120.121 120.400 -0.015 0.000 2.218 49 D HA -0.140 4.501 4.640 0.001 0.000 0.204 49 D C 0.935 177.228 176.300 -0.010 0.000 0.976 49 D CA 1.282 55.274 54.000 -0.012 0.000 0.853 49 D CB -0.089 40.703 40.800 -0.013 0.000 0.939 49 D HN 0.476 nan 8.370 nan 0.000 0.481 50 D N -1.152 119.241 120.400 -0.010 0.000 2.388 50 D HA 0.272 4.913 4.640 0.001 0.000 0.221 50 D C 1.128 177.423 176.300 -0.008 0.000 1.133 50 D CA 0.144 54.139 54.000 -0.008 0.000 0.831 50 D CB 0.395 41.190 40.800 -0.008 0.000 0.962 50 D HN 0.116 nan 8.370 nan 0.000 0.502 51 G N 0.926 109.721 108.800 -0.008 0.000 2.179 51 G HA2 -0.336 3.625 3.960 0.001 0.000 0.257 51 G HA3 -0.336 3.625 3.960 0.001 0.000 0.257 51 G C 0.228 175.124 174.900 -0.007 0.000 1.010 51 G CA 0.230 45.326 45.100 -0.007 0.000 0.736 51 G HN 0.334 nan 8.290 nan 0.000 0.513 52 K N -0.844 119.551 120.400 -0.009 0.000 2.385 52 K HA 0.693 5.013 4.320 0.001 0.000 0.248 52 K C -0.044 176.550 176.600 -0.010 0.000 0.955 52 K CA -1.005 55.277 56.287 -0.008 0.000 0.816 52 K CB 1.888 34.383 32.500 -0.008 0.000 1.250 52 K HN 0.081 nan 8.250 nan 0.000 0.434 53 L N 2.544 123.762 121.223 -0.009 0.000 2.264 53 L HA 0.385 4.725 4.340 0.001 0.000 0.289 53 L C -0.621 176.242 176.870 -0.010 0.000 1.044 53 L CA -1.021 53.813 54.840 -0.010 0.000 0.807 53 L CB 1.279 43.333 42.059 -0.008 0.000 1.192 53 L HN 0.232 nan 8.230 nan 0.000 0.425 54 V N 3.734 123.640 119.914 -0.014 0.000 2.435 54 V HA 0.304 4.425 4.120 0.001 0.000 0.290 54 V C 0.192 176.277 176.094 -0.016 0.000 1.030 54 V CA -0.968 61.324 62.300 -0.015 0.000 0.881 54 V CB 1.825 33.636 31.823 -0.020 0.000 0.983 54 V HN 0.653 nan 8.190 nan 0.000 0.445 55 K N 2.331 122.725 120.400 -0.011 0.000 2.270 55 K HA 0.281 4.601 4.320 0.001 0.000 0.276 55 K C 1.099 177.691 176.600 -0.015 0.000 1.023 55 K CA -0.238 56.043 56.287 -0.009 0.000 0.955 55 K CB 0.923 33.423 32.500 0.000 0.000 0.975 55 K HN 0.688 nan 8.250 nan 0.000 0.471 56 S N 1.682 117.371 115.700 -0.018 0.000 2.370 56 S HA -0.231 4.240 4.470 0.001 0.000 0.226 56 S C 1.983 176.573 174.600 -0.018 0.000 1.033 56 S CA 1.540 59.722 58.200 -0.030 0.000 1.011 56 S CB -0.227 62.954 63.200 -0.032 0.000 0.852 56 S HN 0.780 nan 8.310 nan 0.000 0.457 57 A N 1.537 124.361 122.820 0.006 0.000 1.940 57 A HA 0.046 4.367 4.320 0.001 0.000 0.219 57 A C 2.335 179.941 177.584 0.036 0.000 1.176 57 A CA 1.769 53.824 52.037 0.031 0.000 0.631 57 A CB -1.011 18.015 19.000 0.044 0.000 0.814 57 A HN 0.530 nan 8.150 nan 0.000 0.446 58 A N -0.082 122.750 122.820 0.021 0.000 1.898 58 A HA -0.015 4.306 4.320 0.001 0.000 0.216 58 A C 2.009 179.599 177.584 0.010 0.000 1.181 58 A CA 1.499 53.550 52.037 0.023 0.000 0.620 58 A CB -0.430 18.577 19.000 0.012 0.000 0.819 58 A HN 0.400 nan 8.150 nan 0.000 0.442 59 I N 0.125 120.686 120.570 -0.014 0.000 2.179 59 I HA -0.214 3.956 4.170 0.001 0.000 0.242 59 I C 2.473 178.570 176.117 -0.033 0.000 1.088 59 I CA 1.256 62.534 61.300 -0.037 0.000 1.357 59 I CB -1.380 36.578 38.000 -0.071 0.000 1.051 59 I HN 0.292 nan 8.210 nan 0.000 0.409 60 L N 0.311 121.513 121.223 -0.035 0.000 2.093 60 L HA -0.105 4.236 4.340 0.001 0.000 0.208 60 L C 2.658 179.510 176.870 -0.031 0.000 1.085 60 L CA 1.384 56.216 54.840 -0.014 0.000 0.755 60 L CB -1.129 40.917 42.059 -0.023 0.000 0.904 60 L HN 0.284 nan 8.230 nan 0.000 0.435 61 G N -0.241 108.550 108.800 -0.016 0.000 2.418 61 G HA2 -0.247 3.714 3.960 0.001 0.000 0.217 61 G HA3 -0.247 3.714 3.960 0.001 0.000 0.217 61 G C 1.131 175.982 174.900 -0.081 0.000 1.158 61 G CA 0.774 45.866 45.100 -0.013 0.000 0.771 61 G HN 0.289 nan 8.290 nan 0.000 0.545 62 D N -0.610 119.776 120.400 -0.024 0.000 2.178 62 D HA -0.111 4.530 4.640 0.001 0.000 0.201 62 D C 1.917 178.164 176.300 -0.089 0.000 0.980 62 D CA 0.784 54.763 54.000 -0.035 0.000 0.842 62 D CB -0.297 40.498 40.800 -0.008 0.000 0.948 62 D HN 0.439 nan 8.370 nan 0.000 0.472 63 Y N 1.503 121.679 120.300 -0.207 0.000 2.145 63 Y HA -0.125 4.426 4.550 0.001 0.000 0.286 63 Y C 2.039 177.751 175.900 -0.313 0.000 1.145 63 Y CA 1.280 59.247 58.100 -0.222 0.000 1.148 63 Y CB -0.583 37.739 38.460 -0.230 0.000 0.981 63 Y HN -0.103 nan 8.280 nan 0.000 0.507 64 L N 0.266 120.988 121.223 -0.834 0.000 2.093 64 L HA -0.147 4.193 4.340 0.001 0.000 0.208 64 L C 2.754 178.991 176.870 -1.055 0.000 1.085 64 L CA 1.078 55.180 54.840 -1.230 0.000 0.755 64 L CB -0.974 39.989 42.059 -1.827 0.000 0.904 64 L HN 0.372 nan 8.230 nan 0.000 0.435 65 A N -0.052 122.371 122.820 -0.662 0.000 2.121 65 A HA -0.165 4.155 4.320 0.001 0.000 0.218 65 A C 2.219 179.458 177.584 -0.575 0.000 1.154 65 A CA 1.214 53.004 52.037 -0.413 0.000 0.679 65 A CB -0.303 18.663 19.000 -0.057 0.000 0.795 65 A HN 0.351 nan 8.150 nan 0.000 0.458 66 K N -1.483 118.639 120.400 -0.464 0.000 2.288 66 K HA -0.045 4.275 4.320 0.001 0.000 0.201 66 K C -0.278 176.209 176.600 -0.188 0.000 1.048 66 K CA 0.569 56.702 56.287 -0.256 0.000 0.956 66 K CB -0.082 32.330 32.500 -0.147 0.000 0.746 66 K HN 0.594 nan 8.250 nan 0.000 0.461 67 H N 0.881 119.854 119.070 -0.161 0.000 2.756 67 H HA -0.129 4.427 4.556 0.001 0.000 0.315 67 H C -0.766 174.516 175.328 -0.078 0.000 1.210 67 H CA 0.583 56.566 56.048 -0.108 0.000 1.150 67 H CB -2.359 27.384 29.762 -0.031 0.000 1.463 67 H HN 0.451 nan 8.280 nan 0.000 0.427 68 E N 0.993 121.172 120.200 -0.035 0.000 2.398 68 E HA 0.091 4.441 4.350 0.001 0.000 0.263 68 E C 0.773 177.394 176.600 0.035 0.000 1.046 68 E CA -0.352 56.062 56.400 0.023 0.000 0.908 68 E CB 1.078 30.819 29.700 0.068 0.000 0.963 68 E HN 0.339 nan 8.360 nan 0.000 0.431 69 E N 3.482 123.705 120.200 0.039 0.000 2.493 69 E HA -0.006 4.344 4.350 0.001 0.000 0.255 69 E C -2.151 174.468 176.600 0.031 0.000 0.999 69 E CA -1.412 55.005 56.400 0.030 0.000 0.934 69 E CB 0.323 30.035 29.700 0.020 0.000 0.940 69 E HN 0.084 nan 8.360 nan 0.000 0.473 70 P HA -0.023 nan 4.420 nan 0.000 0.267 70 P C -0.227 177.082 177.300 0.016 0.000 1.205 70 P CA 0.083 63.202 63.100 0.031 0.000 0.765 70 P CB 0.759 32.473 31.700 0.022 0.000 0.828 71 Q N 1.505 121.314 119.800 0.015 0.000 2.317 71 Q HA 0.131 4.472 4.340 0.001 0.000 0.220 71 Q C 0.096 176.093 176.000 -0.005 0.000 0.873 71 Q CA 0.554 56.355 55.803 -0.002 0.000 0.936 71 Q CB 0.179 28.905 28.738 -0.020 0.000 1.105 71 Q HN 0.642 nan 8.270 nan 0.000 0.520 72 N N -2.927 115.767 118.700 -0.010 0.000 2.934 72 N HA 0.280 5.020 4.740 0.001 0.000 0.253 72 N C 0.704 176.182 175.510 -0.053 0.000 1.466 72 N CA -0.178 52.855 53.050 -0.027 0.000 0.858 72 N CB 0.041 38.512 38.487 -0.026 0.000 1.459 72 N HN -0.158 nan 8.380 nan 0.000 0.532 73 G N -0.503 108.263 108.800 -0.057 0.000 2.450 73 G HA2 -0.250 3.710 3.960 0.001 0.000 0.220 73 G HA3 -0.250 3.710 3.960 0.001 0.000 0.220 73 G C 0.805 175.634 174.900 -0.119 0.000 1.130 73 G CA 0.950 46.012 45.100 -0.063 0.000 0.760 73 G HN 0.667 nan 8.290 nan 0.000 0.557 74 E N 0.627 120.688 120.200 -0.231 0.000 2.031 74 E HA 0.020 4.371 4.350 0.001 0.000 0.193 74 E C 1.533 177.891 176.600 -0.403 0.000 0.994 74 E CA 0.676 56.791 56.400 -0.474 0.000 0.800 74 E CB -0.013 29.018 29.700 -1.116 0.000 0.752 74 E HN 0.605 nan 8.360 nan 0.000 0.447 78 L N 0.576 121.838 121.223 0.066 0.000 2.042 78 L HA -0.178 4.163 4.340 0.001 0.000 0.210 78 L C 2.332 179.285 176.870 0.139 0.000 1.076 78 L CA 1.733 56.648 54.840 0.125 0.000 0.749 78 L CB -0.353 41.797 42.059 0.152 0.000 0.893 78 L HN 0.463 nan 8.230 nan 0.000 0.432 79 Q N -0.410 119.446 119.800 0.093 0.000 2.119 79 Q HA -0.178 4.162 4.340 0.001 0.000 0.201 79 Q C 2.090 178.197 176.000 0.179 0.000 0.972 79 Q CA 1.140 57.018 55.803 0.125 0.000 0.847 79 Q CB -0.132 28.656 28.738 0.082 0.000 0.903 79 Q HN 0.502 nan 8.270 nan 0.000 0.433 80 E N 0.523 120.798 120.200 0.125 0.000 2.072 80 E HA -0.053 4.298 4.350 0.001 0.000 0.190 80 E C 2.274 178.953 176.600 0.132 0.000 0.982 80 E CA 0.410 56.874 56.400 0.107 0.000 0.803 80 E CB -0.103 29.637 29.700 0.067 0.000 0.755 80 E HN 0.330 nan 8.360 nan 0.000 0.453 81 L N -0.078 121.237 121.223 0.155 0.000 2.046 81 L HA -0.143 4.197 4.340 0.001 0.000 0.208 81 L C 2.542 179.540 176.870 0.215 0.000 1.077 81 L CA 1.105 56.042 54.840 0.161 0.000 0.747 81 L CB -0.423 41.742 42.059 0.175 0.000 0.896 81 L HN 0.311 nan 8.230 nan 0.000 0.432 82 W N 1.075 122.406 121.300 0.051 0.000 2.338 82 W HA -0.261 4.400 4.660 0.001 0.000 0.304 82 W C 2.794 179.348 176.519 0.059 0.000 1.212 82 W CA 1.923 59.300 57.345 0.054 0.000 1.264 82 W CB -0.082 29.409 29.460 0.052 0.000 1.142 82 W HN 0.365 nan 8.180 nan 0.000 0.512 83 S N 0.160 116.006 115.700 0.243 0.000 2.469 83 S HA -0.187 4.283 4.470 0.001 0.000 0.238 83 S C 1.355 175.970 174.600 0.026 0.000 0.998 83 S CA 1.430 59.701 58.200 0.118 0.000 0.957 83 S CB -0.865 62.399 63.200 0.107 0.000 0.764 83 S HN 0.209 nan 8.310 nan 0.000 0.514 84 V N -2.641 117.283 119.914 0.016 0.000 3.427 84 V HA 0.739 4.859 4.120 0.001 0.000 0.305 84 V C 0.561 176.628 176.094 -0.046 0.000 1.412 84 V CA -0.410 61.884 62.300 -0.011 0.000 1.086 84 V CB -0.700 31.128 31.823 0.009 0.000 0.964 84 V HN 0.564 nan 8.190 nan 0.000 0.439 85 A N 2.054 124.814 122.820 -0.101 0.000 2.310 85 A HA 0.654 4.974 4.320 0.001 0.000 0.299 85 A C 0.076 177.542 177.584 -0.196 0.000 1.147 85 A CA -0.051 51.896 52.037 -0.151 0.000 0.818 85 A CB 0.388 19.255 19.000 -0.222 0.000 1.096 85 A HN 0.689 nan 8.150 nan 0.000 0.495 86 D N 0.754 121.071 120.400 -0.139 0.000 2.433 86 D HA 0.120 4.760 4.640 0.001 0.000 0.255 86 D C 0.886 177.081 176.300 -0.174 0.000 1.226 86 D CA -0.200 53.722 54.000 -0.129 0.000 1.015 86 D CB 0.295 41.052 40.800 -0.072 0.000 1.091 86 D HN 0.602 nan 8.370 nan 0.000 0.527 87 E N -0.788 119.327 120.200 -0.141 0.000 2.070 87 E HA -0.253 4.098 4.350 0.001 0.000 0.197 87 E C 1.113 177.623 176.600 -0.150 0.000 1.004 87 E CA 1.586 57.895 56.400 -0.151 0.000 0.805 87 E CB 0.032 29.674 29.700 -0.097 0.000 0.744 87 E HN 0.416 nan 8.360 nan 0.000 0.451 88 D N 0.171 120.510 120.400 -0.101 0.000 2.117 88 D HA -0.147 4.493 4.640 0.001 0.000 0.198 88 D C 1.739 177.996 176.300 -0.071 0.000 0.982 88 D CA 0.995 54.937 54.000 -0.098 0.000 0.828 88 D CB -0.190 40.617 40.800 0.012 0.000 0.967 88 D HN 0.343 nan 8.370 nan 0.000 0.464 89 E N 0.702 120.889 120.200 -0.023 0.000 2.150 89 E HA -0.119 4.231 4.350 0.001 0.000 0.193 89 E C 2.007 178.570 176.600 -0.061 0.000 0.985 89 E CA 0.651 57.064 56.400 0.021 0.000 0.814 89 E CB 0.099 29.791 29.700 -0.013 0.000 0.752 89 E HN 0.255 nan 8.360 nan 0.000 0.466 90 K N 0.907 121.160 120.400 -0.244 0.000 2.057 90 K HA -0.152 4.168 4.320 0.001 0.000 0.206 90 K C 2.046 178.604 176.600 -0.070 0.000 1.050 90 K CA 1.218 57.245 56.287 -0.433 0.000 0.935 90 K CB -0.020 31.975 32.500 -0.841 0.000 0.715 90 K HN 0.151 nan 8.250 nan 0.000 0.439 91 E N -0.115 120.013 120.200 -0.119 0.000 2.077 91 E HA -0.176 4.175 4.350 0.001 0.000 0.193 91 E C 2.009 178.571 176.600 -0.063 0.000 0.989 91 E CA 0.941 57.283 56.400 -0.098 0.000 0.800 91 E CB -0.078 29.478 29.700 -0.240 0.000 0.746 91 E HN 0.394 nan 8.360 nan 0.000 0.452 92 H N 0.169 119.272 119.070 0.056 0.000 2.428 92 H HA -0.060 4.496 4.556 0.001 0.000 0.296 92 H C 2.209 177.597 175.328 0.100 0.000 1.062 92 H CA 0.765 56.851 56.048 0.063 0.000 1.350 92 H CB -0.143 29.642 29.762 0.038 0.000 1.403 92 H HN 0.111 nan 8.280 nan 0.000 0.533 93 L N 1.003 122.373 121.223 0.244 0.000 2.056 93 L HA -0.002 4.338 4.340 0.001 0.000 0.207 93 L C 2.485 179.515 176.870 0.266 0.000 1.078 93 L CA 1.717 56.712 54.840 0.258 0.000 0.749 93 L CB -0.874 41.375 42.059 0.316 0.000 0.901 93 L HN 0.144 nan 8.230 nan 0.000 0.433 94 A N -1.147 121.855 122.820 0.303 0.000 1.902 94 A HA -0.251 4.069 4.320 0.001 0.000 0.217 94 A C 2.206 179.877 177.584 0.144 0.000 1.181 94 A CA 1.820 53.993 52.037 0.226 0.000 0.623 94 A CB -0.548 18.597 19.000 0.242 0.000 0.818 94 A HN 0.651 nan 8.150 nan 0.000 0.443 95 Q N -1.276 118.608 119.800 0.140 0.000 2.079 95 Q HA -0.127 4.214 4.340 0.001 0.000 0.200 95 Q C 2.078 178.144 176.000 0.110 0.000 0.974 95 Q CA 1.349 57.219 55.803 0.112 0.000 0.840 95 Q CB -0.282 28.533 28.738 0.128 0.000 0.898 95 Q HN 0.564 nan 8.270 nan 0.000 0.430 96 L N 0.588 121.891 121.223 0.133 0.000 2.046 96 L HA -0.155 4.186 4.340 0.001 0.000 0.208 96 L C 2.020 178.959 176.870 0.116 0.000 1.077 96 L CA 1.342 56.252 54.840 0.118 0.000 0.747 96 L CB -0.559 41.577 42.059 0.127 0.000 0.896 96 L HN 0.212 nan 8.230 nan 0.000 0.432 97 L N -1.407 119.894 121.223 0.130 0.000 2.131 97 L HA -0.134 4.207 4.340 0.001 0.000 0.210 97 L C 2.342 179.254 176.870 0.070 0.000 1.092 97 L CA 1.504 56.418 54.840 0.124 0.000 0.759 97 L CB -0.543 41.597 42.059 0.134 0.000 0.903 97 L HN 0.104 nan 8.230 nan 0.000 0.435 98 V N -0.371 119.575 119.914 0.053 0.000 2.343 98 V HA -0.299 3.821 4.120 0.001 0.000 0.247 98 V C 2.533 178.642 176.094 0.025 0.000 1.051 98 V CA 1.950 64.261 62.300 0.019 0.000 1.036 98 V CB -0.621 31.214 31.823 0.020 0.000 0.654 98 V HN 0.465 nan 8.190 nan 0.000 0.451 99 K N -0.282 120.147 120.400 0.048 0.000 2.148 99 K HA -0.134 4.187 4.320 0.001 0.000 0.204 99 K C 2.144 178.782 176.600 0.063 0.000 1.050 99 K CA 1.381 57.697 56.287 0.050 0.000 0.942 99 K CB -0.294 32.239 32.500 0.056 0.000 0.724 99 K HN 0.407 nan 8.250 nan 0.000 0.446 100 L N 0.894 122.169 121.223 0.088 0.000 2.027 100 L HA -0.168 4.173 4.340 0.001 0.000 0.206 100 L C 2.116 179.046 176.870 0.099 0.000 1.074 100 L CA 1.096 56.016 54.840 0.133 0.000 0.745 100 L CB -0.159 42.018 42.059 0.197 0.000 0.898 100 L HN -0.116 nan 8.230 nan 0.000 0.433 101 V N 0.037 119.969 119.914 0.029 0.000 2.407 101 V HA -0.276 3.844 4.120 0.001 0.000 0.248 101 V C 1.759 177.836 176.094 -0.028 0.000 1.055 101 V CA 2.013 64.284 62.300 -0.048 0.000 1.049 101 V CB -0.670 31.087 31.823 -0.111 0.000 0.662 101 V HN 0.500 nan 8.190 nan 0.000 0.455 102 D N -1.501 118.898 120.400 -0.003 0.000 2.340 102 D HA 0.065 4.705 4.640 0.001 0.000 0.220 102 D C 1.674 177.982 176.300 0.013 0.000 1.039 102 D CA 0.630 54.627 54.000 -0.005 0.000 0.866 102 D CB 0.481 41.281 40.800 -0.001 0.000 0.913 102 D HN 0.428 nan 8.370 nan 0.000 0.523 103 K N -1.043 119.378 120.400 0.035 0.000 2.836 103 K HA 0.170 4.491 4.320 0.001 0.000 0.269 103 K C -0.149 176.500 176.600 0.081 0.000 2.221 103 K CA -0.276 56.040 56.287 0.047 0.000 1.199 103 K CB 0.878 33.396 32.500 0.031 0.000 2.572 103 K HN -0.156 nan 8.250 nan 0.000 0.395 104 Q N 0.000 119.863 119.800 0.105 0.000 2.315 104 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 104 Q CA 0.000 55.848 55.803 0.075 0.000 1.022 104 Q CB 0.000 28.768 28.738 0.050 0.000 1.108 104 Q HN 0.000 nan 8.270 nan 0.000 0.481