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 3mgr_1_H DATA FIRST_RESID 24 DATA SEQUENCE KKRRKTRKES YAIYVYKVLK QVHPDTGISS KAMSIMNSFV NDVFERIAGE DATA SEQUENCE ASRLAHYNKR STITSREIQT AVRLLLPGEL AKHAVSEGTK AVTKYTSAK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 24 K C 0.000 176.595 176.600 -0.008 0.000 0.988 24 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 24 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 25 K N 1.213 121.609 120.400 -0.008 0.000 2.554 25 K HA 0.222 4.542 4.320 0.001 0.000 0.211 25 K C 1.075 177.671 176.600 -0.008 0.000 1.226 25 K CA -0.494 55.789 56.287 -0.008 0.000 1.025 25 K CB 0.382 32.877 32.500 -0.007 0.000 1.021 25 K HN 0.267 nan 8.250 nan 0.000 0.600 26 R N 1.434 121.930 120.500 -0.007 0.000 2.147 26 R HA 0.154 4.494 4.340 0.001 0.000 0.209 26 R C 0.819 177.114 176.300 -0.008 0.000 1.129 26 R CA 0.861 56.957 56.100 -0.007 0.000 0.914 26 R CB 0.037 30.333 30.300 -0.006 0.000 0.771 26 R HN 0.008 nan 8.270 nan 0.000 0.474 27 R N 1.815 122.310 120.500 -0.008 0.000 2.362 27 R HA -0.073 4.268 4.340 0.001 0.000 0.204 27 R C 1.445 177.739 176.300 -0.010 0.000 1.088 27 R CA 0.406 56.501 56.100 -0.008 0.000 1.121 27 R CB -0.392 29.903 30.300 -0.008 0.000 0.954 27 R HN 0.392 nan 8.270 nan 0.000 0.478 28 K N 0.992 121.386 120.400 -0.011 0.000 2.432 28 K HA -0.015 4.306 4.320 0.001 0.000 0.196 28 K C -0.296 176.296 176.600 -0.014 0.000 1.038 28 K CA 0.339 56.618 56.287 -0.013 0.000 0.986 28 K CB 0.166 32.659 32.500 -0.012 0.000 0.782 28 K HN -0.074 nan 8.250 nan 0.000 0.485 29 T N 3.237 117.784 114.554 -0.013 0.000 2.386 29 T HA -0.125 4.226 4.350 0.001 0.000 0.219 29 T C -0.083 174.606 174.700 -0.018 0.000 1.082 29 T CA 0.603 62.694 62.100 -0.014 0.000 1.319 29 T CB -0.275 68.585 68.868 -0.012 0.000 1.052 29 T HN 0.261 nan 8.240 nan 0.000 0.474 30 R N 2.775 123.263 120.500 -0.020 0.000 2.480 30 R HA 0.041 4.382 4.340 0.001 0.000 0.303 30 R C 0.433 176.715 176.300 -0.030 0.000 0.985 30 R CA 0.118 56.203 56.100 -0.025 0.000 1.051 30 R CB 0.220 30.503 30.300 -0.027 0.000 0.935 30 R HN 0.287 nan 8.270 nan 0.000 0.410 31 K N 3.979 124.361 120.400 -0.030 0.000 2.356 31 K HA 0.045 4.366 4.320 0.001 0.000 0.243 31 K C -0.485 176.089 176.600 -0.042 0.000 1.072 31 K CA -0.366 55.901 56.287 -0.033 0.000 1.014 31 K CB 0.361 32.847 32.500 -0.023 0.000 1.523 31 K HN 0.502 nan 8.250 nan 0.000 0.455 32 E N 1.245 121.409 120.200 -0.060 0.000 2.373 32 E HA 0.376 4.726 4.350 0.001 0.000 0.263 32 E C -0.463 176.075 176.600 -0.103 0.000 1.073 32 E CA -0.654 55.698 56.400 -0.081 0.000 0.894 32 E CB 1.175 30.812 29.700 -0.105 0.000 1.008 32 E HN 0.382 nan 8.360 nan 0.000 0.420 33 S N 1.412 117.051 115.700 -0.102 0.000 2.656 33 S HA 0.224 4.695 4.470 0.001 0.000 0.273 33 S C -0.581 173.983 174.600 -0.061 0.000 1.168 33 S CA -0.835 57.314 58.200 -0.084 0.000 0.817 33 S CB 0.385 63.593 63.200 0.013 0.000 1.146 33 S HN 0.586 nan 8.310 nan 0.000 0.475 34 Y N 0.823 121.207 120.300 0.138 0.000 2.490 34 Y HA 0.349 4.899 4.550 0.001 0.000 0.281 34 Y C 2.496 178.547 175.900 0.252 0.000 1.174 34 Y CA 0.311 58.574 58.100 0.271 0.000 1.295 34 Y CB -0.375 38.184 38.460 0.165 0.000 1.062 34 Y HN 0.851 nan 8.280 nan 0.000 0.522 35 A N 1.202 124.164 122.820 0.236 0.000 1.927 35 A HA -0.261 4.060 4.320 0.001 0.000 0.220 35 A C 2.141 179.787 177.584 0.102 0.000 1.185 35 A CA 2.330 54.458 52.037 0.152 0.000 0.639 35 A CB -1.115 17.930 19.000 0.075 0.000 0.820 35 A HN 0.679 nan 8.150 nan 0.000 0.451 36 I N -4.429 116.110 120.570 -0.050 0.000 2.546 36 I HA -0.157 4.014 4.170 0.001 0.000 0.255 36 I C 2.163 178.184 176.117 -0.160 0.000 1.163 36 I CA 1.353 62.543 61.300 -0.183 0.000 1.457 36 I CB -0.523 37.254 38.000 -0.372 0.000 1.092 36 I HN 0.303 nan 8.210 nan 0.000 0.434 37 Y N 1.037 121.429 120.300 0.154 0.000 2.337 37 Y HA 0.048 4.598 4.550 0.001 0.000 0.293 37 Y C 2.619 178.610 175.900 0.152 0.000 1.123 37 Y CA 0.747 58.939 58.100 0.154 0.000 1.201 37 Y CB -0.679 37.890 38.460 0.180 0.000 1.011 37 Y HN -0.055 nan 8.280 nan 0.000 0.545 38 V N -0.578 119.523 119.914 0.311 0.000 2.295 38 V HA -0.333 3.788 4.120 0.001 0.000 0.246 38 V C 2.028 178.225 176.094 0.173 0.000 1.049 38 V CA 2.006 64.438 62.300 0.221 0.000 1.024 38 V CB -0.844 31.107 31.823 0.214 0.000 0.648 38 V HN 0.426 nan 8.190 nan 0.000 0.447 39 Y N 1.045 121.387 120.300 0.070 0.000 2.165 39 Y HA -0.264 4.287 4.550 0.001 0.000 0.286 39 Y C 2.551 178.474 175.900 0.039 0.000 1.155 39 Y CA 1.943 60.067 58.100 0.039 0.000 1.164 39 Y CB -0.171 38.294 38.460 0.009 0.000 0.978 39 Y HN 0.158 nan 8.280 nan 0.000 0.513 40 K N -0.827 119.661 120.400 0.148 0.000 2.063 40 K HA -0.178 4.142 4.320 0.001 0.000 0.208 40 K C 1.912 178.515 176.600 0.004 0.000 1.048 40 K CA 1.775 58.107 56.287 0.074 0.000 0.928 40 K CB -0.413 32.158 32.500 0.118 0.000 0.713 40 K HN 0.200 nan 8.250 nan 0.000 0.442 41 V N 1.453 121.388 119.914 0.034 0.000 2.548 41 V HA -0.191 3.930 4.120 0.001 0.000 0.249 41 V C 2.082 178.154 176.094 -0.036 0.000 1.055 41 V CA 1.024 63.334 62.300 0.018 0.000 1.065 41 V CB -0.329 31.529 31.823 0.058 0.000 0.681 41 V HN 0.261 nan 8.190 nan 0.000 0.462 42 L N 0.477 121.651 121.223 -0.080 0.000 2.042 42 L HA -0.152 4.188 4.340 0.001 0.000 0.210 42 L C 2.385 179.171 176.870 -0.140 0.000 1.076 42 L CA 1.985 56.755 54.840 -0.117 0.000 0.749 42 L CB -0.795 41.133 42.059 -0.220 0.000 0.893 42 L HN 0.166 nan 8.230 nan 0.000 0.432 43 K N -0.485 119.789 120.400 -0.211 0.000 2.155 43 K HA -0.110 4.210 4.320 0.001 0.000 0.203 43 K C 2.020 178.568 176.600 -0.087 0.000 1.052 43 K CA 1.333 57.524 56.287 -0.160 0.000 0.948 43 K CB -0.280 32.117 32.500 -0.171 0.000 0.728 43 K HN 0.592 nan 8.250 nan 0.000 0.448 44 Q N 0.623 120.379 119.800 -0.073 0.000 2.124 44 Q HA -0.106 4.235 4.340 0.001 0.000 0.202 44 Q C 2.206 178.147 176.000 -0.099 0.000 0.977 44 Q CA 1.726 57.493 55.803 -0.060 0.000 0.850 44 Q CB -0.186 28.531 28.738 -0.036 0.000 0.901 44 Q HN 0.293 nan 8.270 nan 0.000 0.429 45 V N -3.189 116.642 119.914 -0.137 0.000 2.825 45 V HA 0.043 4.164 4.120 0.001 0.000 0.246 45 V C 0.595 176.382 176.094 -0.512 0.000 1.068 45 V CA 0.803 62.932 62.300 -0.285 0.000 1.088 45 V CB 0.129 31.795 31.823 -0.262 0.000 0.733 45 V HN 0.252 nan 8.190 nan 0.000 0.468 46 H N 0.442 119.476 119.070 -0.060 0.000 2.651 46 H HA 0.376 4.933 4.556 0.001 0.000 0.252 46 H C -2.488 172.795 175.328 -0.074 0.000 1.365 46 H CA -1.464 54.549 56.048 -0.059 0.000 1.539 46 H CB 1.535 31.262 29.762 -0.058 0.000 1.621 46 H HN 0.283 nan 8.280 nan 0.000 0.526 47 P HA -0.077 nan 4.420 nan 0.000 0.222 47 P C 0.731 178.033 177.300 0.002 0.000 1.147 47 P CA 1.136 64.229 63.100 -0.011 0.000 0.790 47 P CB 0.569 32.264 31.700 -0.009 0.000 0.780 48 D N -2.007 118.409 120.400 0.027 0.000 2.395 48 D HA 0.074 4.715 4.640 0.001 0.000 0.213 48 D C 0.032 176.338 176.300 0.010 0.000 1.110 48 D CA 0.469 54.481 54.000 0.020 0.000 0.835 48 D CB 0.292 41.104 40.800 0.021 0.000 0.965 48 D HN 0.124 nan 8.370 nan 0.000 0.505 49 T N 0.438 114.996 114.554 0.007 0.000 2.795 49 T HA 0.539 4.890 4.350 0.001 0.000 0.282 49 T C 0.591 175.280 174.700 -0.019 0.000 0.980 49 T CA -0.599 61.487 62.100 -0.023 0.000 1.012 49 T CB 2.278 71.100 68.868 -0.076 0.000 0.936 49 T HN -0.009 nan 8.240 nan 0.000 0.457 50 G N 1.292 110.098 108.800 0.011 0.000 2.671 50 G HA2 0.802 4.763 3.960 0.001 0.000 0.275 50 G HA3 0.802 4.763 3.960 0.001 0.000 0.275 50 G C -1.154 173.779 174.900 0.055 0.000 1.368 50 G CA -0.684 44.457 45.100 0.067 0.000 1.044 50 G HN 0.788 nan 8.290 nan 0.000 0.543 51 I N -0.218 120.413 120.570 0.101 0.000 2.710 51 I HA 0.353 4.523 4.170 0.001 0.000 0.290 51 I C 0.267 176.430 176.117 0.076 0.000 1.318 51 I CA -0.693 60.654 61.300 0.079 0.000 1.045 51 I CB 1.983 40.044 38.000 0.100 0.000 1.307 51 I HN 0.735 nan 8.210 nan 0.000 0.424 52 S N 4.228 119.955 115.700 0.045 0.000 2.608 52 S HA 0.245 4.716 4.470 0.001 0.000 0.261 52 S C 0.968 175.591 174.600 0.038 0.000 1.314 52 S CA 0.148 58.370 58.200 0.035 0.000 0.992 52 S CB 1.634 64.847 63.200 0.021 0.000 0.935 52 S HN 0.700 nan 8.310 nan 0.000 0.564 53 S N 1.307 117.023 115.700 0.027 0.000 2.353 53 S HA -0.117 4.353 4.470 0.001 0.000 0.222 53 S C 1.899 176.517 174.600 0.031 0.000 1.035 53 S CA 1.597 59.812 58.200 0.025 0.000 1.025 53 S CB -0.595 62.613 63.200 0.014 0.000 0.902 53 S HN 0.762 nan 8.310 nan 0.000 0.440 54 K N 1.185 121.600 120.400 0.025 0.000 2.044 54 K HA -0.121 4.200 4.320 0.001 0.000 0.210 54 K C 2.293 178.912 176.600 0.032 0.000 1.049 54 K CA 1.414 57.717 56.287 0.026 0.000 0.927 54 K CB -0.349 32.162 32.500 0.018 0.000 0.713 54 K HN 0.355 nan 8.250 nan 0.000 0.443 55 A N 0.801 123.639 122.820 0.030 0.000 1.969 55 A HA -0.154 4.166 4.320 0.001 0.000 0.218 55 A C 2.066 179.679 177.584 0.049 0.000 1.169 55 A CA 1.377 53.433 52.037 0.031 0.000 0.635 55 A CB -0.341 18.672 19.000 0.021 0.000 0.810 55 A HN 0.262 nan 8.150 nan 0.000 0.445 56 M N -0.519 119.118 119.600 0.062 0.000 2.200 56 M HA -0.009 4.472 4.480 0.001 0.000 0.265 56 M C 2.192 178.547 176.300 0.091 0.000 1.066 56 M CA 1.967 57.319 55.300 0.086 0.000 1.127 56 M CB -0.659 31.993 32.600 0.086 0.000 1.379 56 M HN 0.304 nan 8.290 nan 0.000 0.420 57 S N 0.278 116.021 115.700 0.072 0.000 2.359 57 S HA -0.116 4.355 4.470 0.001 0.000 0.224 57 S C 1.886 176.538 174.600 0.086 0.000 1.035 57 S CA 1.591 59.834 58.200 0.072 0.000 1.018 57 S CB -0.415 62.816 63.200 0.051 0.000 0.876 57 S HN 0.541 nan 8.310 nan 0.000 0.448 58 I N 1.652 122.267 120.570 0.074 0.000 2.194 58 I HA -0.193 3.978 4.170 0.001 0.000 0.246 58 I C 2.359 178.550 176.117 0.125 0.000 1.093 58 I CA 1.508 62.856 61.300 0.081 0.000 1.355 58 I CB -1.216 36.812 38.000 0.047 0.000 1.046 58 I HN 0.405 nan 8.210 nan 0.000 0.413 59 M N -0.010 119.663 119.600 0.123 0.000 2.200 59 M HA -0.156 4.325 4.480 0.001 0.000 0.265 59 M C 2.045 178.489 176.300 0.239 0.000 1.066 59 M CA 1.329 56.734 55.300 0.176 0.000 1.127 59 M CB -1.640 31.041 32.600 0.135 0.000 1.379 59 M HN 0.278 nan 8.290 nan 0.000 0.420 60 N N 0.534 119.352 118.700 0.196 0.000 2.043 60 N HA -0.117 4.623 4.740 0.001 0.000 0.193 60 N C 1.602 177.224 175.510 0.186 0.000 1.037 60 N CA 2.118 55.297 53.050 0.215 0.000 0.851 60 N CB -0.153 38.441 38.487 0.177 0.000 1.027 60 N HN 0.172 nan 8.380 nan 0.000 0.422 61 S N -0.228 115.564 115.700 0.154 0.000 2.365 61 S HA -0.172 4.299 4.470 0.001 0.000 0.225 61 S C 1.674 176.360 174.600 0.142 0.000 1.039 61 S CA 1.299 59.577 58.200 0.130 0.000 1.033 61 S CB -0.712 62.557 63.200 0.116 0.000 0.887 61 S HN 0.503 nan 8.310 nan 0.000 0.447 62 F N 2.653 122.624 119.950 0.035 0.000 2.065 62 F HA -0.185 4.343 4.527 0.002 0.000 0.298 62 F C 2.129 177.925 175.800 -0.007 0.000 1.112 62 F CA 1.365 59.374 58.000 0.015 0.000 1.212 62 F CB -0.729 38.275 39.000 0.007 0.000 0.975 62 F HN 0.000 nan 8.300 nan 0.000 0.476 63 V N 0.910 120.702 119.914 -0.202 0.000 2.343 63 V HA -0.317 3.804 4.120 0.001 0.000 0.247 63 V C 2.294 178.224 176.094 -0.274 0.000 1.051 63 V CA 2.078 64.121 62.300 -0.430 0.000 1.036 63 V CB -1.001 30.492 31.823 -0.551 0.000 0.654 63 V HN 0.358 nan 8.190 nan 0.000 0.451 64 N N 0.444 119.116 118.700 -0.046 0.000 2.043 64 N HA -0.195 4.546 4.740 0.001 0.000 0.193 64 N C 1.725 177.270 175.510 0.058 0.000 1.037 64 N CA 1.951 55.045 53.050 0.073 0.000 0.851 64 N CB -0.570 37.979 38.487 0.103 0.000 1.027 64 N HN 0.600 nan 8.380 nan 0.000 0.422 65 D N 0.487 120.879 120.400 -0.013 0.000 2.092 65 D HA -0.094 4.546 4.640 0.001 0.000 0.193 65 D C 1.881 178.133 176.300 -0.081 0.000 0.994 65 D CA 0.886 54.872 54.000 -0.023 0.000 0.828 65 D CB -0.140 40.652 40.800 -0.013 0.000 0.963 65 D HN -0.015 nan 8.370 nan 0.000 0.450 66 V N 0.271 120.041 119.914 -0.241 0.000 2.515 66 V HA -0.159 3.962 4.120 0.001 0.000 0.250 66 V C 2.220 178.226 176.094 -0.146 0.000 1.058 66 V CA 1.549 63.690 62.300 -0.265 0.000 1.064 66 V CB -0.802 30.705 31.823 -0.527 0.000 0.675 66 V HN 0.247 nan 8.190 nan 0.000 0.461 67 F N 1.447 121.263 119.950 -0.224 0.000 2.091 67 F HA -0.250 4.278 4.527 0.001 0.000 0.299 67 F C 2.381 178.130 175.800 -0.084 0.000 1.103 67 F CA 2.352 60.271 58.000 -0.135 0.000 1.228 67 F CB -0.104 38.844 39.000 -0.086 0.000 0.984 67 F HN 0.201 nan 8.300 nan 0.000 0.477 68 E N -0.177 120.092 120.200 0.115 0.000 2.072 68 E HA -0.187 4.163 4.350 0.001 0.000 0.191 68 E C 2.327 178.879 176.600 -0.080 0.000 0.985 68 E CA 1.118 57.545 56.400 0.044 0.000 0.801 68 E CB -0.163 29.604 29.700 0.112 0.000 0.750 68 E HN 0.434 nan 8.360 nan 0.000 0.452 69 R N 0.466 120.921 120.500 -0.075 0.000 2.080 69 R HA -0.130 4.211 4.340 0.001 0.000 0.236 69 R C 2.442 178.669 176.300 -0.122 0.000 1.137 69 R CA 1.293 57.345 56.100 -0.081 0.000 0.943 69 R CB -0.421 29.840 30.300 -0.065 0.000 0.846 69 R HN 0.212 nan 8.270 nan 0.000 0.431 70 I N 0.575 121.041 120.570 -0.174 0.000 2.179 70 I HA -0.249 3.922 4.170 0.001 0.000 0.242 70 I C 2.675 178.647 176.117 -0.241 0.000 1.088 70 I CA 1.243 62.427 61.300 -0.194 0.000 1.357 70 I CB -0.449 37.424 38.000 -0.213 0.000 1.051 70 I HN 0.199 nan 8.210 nan 0.000 0.409 71 A N 0.979 123.579 122.820 -0.366 0.000 1.877 71 A HA -0.121 4.200 4.320 0.001 0.000 0.216 71 A C 2.446 179.906 177.584 -0.208 0.000 1.186 71 A CA 1.905 53.720 52.037 -0.370 0.000 0.620 71 A CB -1.463 17.175 19.000 -0.604 0.000 0.822 71 A HN 0.457 nan 8.150 nan 0.000 0.443 72 G N -0.562 108.146 108.800 -0.154 0.000 2.418 72 G HA2 -0.253 3.707 3.960 0.001 0.000 0.217 72 G HA3 -0.253 3.707 3.960 0.001 0.000 0.217 72 G C 1.454 176.295 174.900 -0.099 0.000 1.158 72 G CA 1.377 46.421 45.100 -0.093 0.000 0.771 72 G HN 0.546 nan 8.290 nan 0.000 0.545 73 E N 0.878 121.017 120.200 -0.101 0.000 2.085 73 E HA -0.016 4.335 4.350 0.001 0.000 0.194 73 E C 2.732 179.258 176.600 -0.123 0.000 0.994 73 E CA 1.469 57.815 56.400 -0.091 0.000 0.801 73 E CB -0.545 29.113 29.700 -0.070 0.000 0.743 73 E HN 0.302 nan 8.360 nan 0.000 0.453 74 A N -0.133 122.605 122.820 -0.136 0.000 1.877 74 A HA -0.202 4.118 4.320 0.001 0.000 0.216 74 A C 2.425 179.907 177.584 -0.170 0.000 1.186 74 A CA 2.007 53.958 52.037 -0.144 0.000 0.620 74 A CB -1.198 17.711 19.000 -0.152 0.000 0.822 74 A HN 0.325 nan 8.150 nan 0.000 0.443 75 S N -0.539 115.065 115.700 -0.160 0.000 2.369 75 S HA -0.284 4.187 4.470 0.001 0.000 0.225 75 S C 2.210 176.712 174.600 -0.163 0.000 1.043 75 S CA 2.037 60.150 58.200 -0.144 0.000 1.074 75 S CB -0.349 62.821 63.200 -0.050 0.000 0.962 75 S HN 0.625 nan 8.310 nan 0.000 0.433 76 R N 0.236 120.599 120.500 -0.228 0.000 2.083 76 R HA -0.014 4.326 4.340 0.001 0.000 0.237 76 R C 2.478 178.249 176.300 -0.882 0.000 1.137 76 R CA 1.611 57.364 56.100 -0.580 0.000 0.951 76 R CB -0.597 29.371 30.300 -0.553 0.000 0.851 76 R HN 0.405 nan 8.270 nan 0.000 0.434 77 L N 0.138 121.090 121.223 -0.451 0.000 1.990 77 L HA -0.281 4.060 4.340 0.001 0.000 0.213 77 L C 2.650 179.428 176.870 -0.153 0.000 1.072 77 L CA 1.645 56.356 54.840 -0.214 0.000 0.755 77 L CB -0.556 41.447 42.059 -0.093 0.000 0.889 77 L HN 0.315 nan 8.230 nan 0.000 0.432 78 A N -1.066 121.635 122.820 -0.199 0.000 1.898 78 A HA -0.248 4.073 4.320 0.001 0.000 0.216 78 A C 1.928 179.400 177.584 -0.187 0.000 1.181 78 A CA 1.720 53.643 52.037 -0.191 0.000 0.620 78 A CB -0.920 17.927 19.000 -0.255 0.000 0.819 78 A HN 0.508 nan 8.150 nan 0.000 0.442 79 H N -2.174 116.808 119.070 -0.147 0.000 2.352 79 H HA -0.171 4.385 4.556 0.001 0.000 0.299 79 H C 1.951 177.301 175.328 0.037 0.000 1.097 79 H CA 2.106 58.102 56.048 -0.086 0.000 1.311 79 H CB -0.217 29.470 29.762 -0.125 0.000 1.377 79 H HN 0.573 nan 8.280 nan 0.000 0.504 80 Y N 0.585 120.948 120.300 0.105 0.000 2.165 80 Y HA -0.166 4.385 4.550 0.001 0.000 0.286 80 Y C 1.770 177.689 175.900 0.031 0.000 1.155 80 Y CA 0.915 59.047 58.100 0.053 0.000 1.164 80 Y CB -0.411 38.067 38.460 0.030 0.000 0.978 80 Y HN 0.313 nan 8.280 nan 0.000 0.513 81 N N 0.335 119.137 118.700 0.170 0.000 2.276 81 N HA 0.010 4.751 4.740 0.001 0.000 0.212 81 N C -0.197 175.344 175.510 0.051 0.000 1.127 81 N CA 0.121 53.224 53.050 0.088 0.000 0.834 81 N CB 0.042 38.562 38.487 0.056 0.000 1.014 81 N HN 0.232 nan 8.380 nan 0.000 0.491 82 K N 0.702 121.140 120.400 0.064 0.000 3.077 82 K HA -0.184 4.137 4.320 0.001 0.000 0.264 82 K C -0.608 175.996 176.600 0.007 0.000 1.008 82 K CA 0.693 57.008 56.287 0.046 0.000 0.740 82 K CB -0.624 31.903 32.500 0.046 0.000 1.273 82 K HN 0.173 nan 8.250 nan 0.000 0.477 83 R N -0.380 120.100 120.500 -0.032 0.000 2.637 83 R HA 0.250 4.591 4.340 0.001 0.000 0.291 83 R C 0.910 177.148 176.300 -0.103 0.000 0.963 83 R CA -0.387 55.680 56.100 -0.056 0.000 0.901 83 R CB 1.617 31.881 30.300 -0.059 0.000 1.160 83 R HN 0.184 nan 8.270 nan 0.000 0.457 84 S N -0.810 114.845 115.700 -0.075 0.000 2.575 84 S HA 0.062 4.533 4.470 0.001 0.000 0.215 84 S C 0.389 174.932 174.600 -0.094 0.000 0.966 84 S CA -0.165 57.985 58.200 -0.084 0.000 0.911 84 S CB 0.264 63.441 63.200 -0.038 0.000 0.780 84 S HN 0.518 nan 8.310 nan 0.000 0.514 85 T N 2.536 117.035 114.554 -0.092 0.000 2.812 85 T HA 0.556 4.907 4.350 0.001 0.000 0.282 85 T C -0.407 174.236 174.700 -0.095 0.000 0.990 85 T CA -0.503 61.550 62.100 -0.078 0.000 0.960 85 T CB 1.467 70.305 68.868 -0.050 0.000 0.948 85 T HN 0.162 nan 8.240 nan 0.000 0.438 86 I N 3.981 124.494 120.570 -0.096 0.000 2.312 86 I HA 0.314 4.485 4.170 0.001 0.000 0.291 86 I C 1.239 177.312 176.117 -0.073 0.000 1.031 86 I CA -0.285 60.956 61.300 -0.098 0.000 1.293 86 I CB 0.916 38.849 38.000 -0.111 0.000 1.403 86 I HN 0.756 nan 8.210 nan 0.000 0.484 87 T N 0.688 115.202 114.554 -0.067 0.000 2.844 87 T HA 0.246 4.597 4.350 0.001 0.000 0.274 87 T C 1.199 175.865 174.700 -0.058 0.000 0.991 87 T CA -0.072 61.996 62.100 -0.053 0.000 0.983 87 T CB 1.383 70.228 68.868 -0.039 0.000 1.310 87 T HN 0.534 nan 8.240 nan 0.000 0.596 88 S N -0.455 115.216 115.700 -0.049 0.000 2.423 88 S HA -0.093 4.378 4.470 0.001 0.000 0.231 88 S C 2.049 176.622 174.600 -0.044 0.000 1.014 88 S CA 0.598 58.768 58.200 -0.050 0.000 0.965 88 S CB -0.661 62.515 63.200 -0.040 0.000 0.785 88 S HN 0.732 nan 8.310 nan 0.000 0.495 89 R N 1.130 121.608 120.500 -0.037 0.000 2.092 89 R HA -0.054 4.287 4.340 0.001 0.000 0.231 89 R C 2.007 178.284 176.300 -0.040 0.000 1.119 89 R CA 1.544 57.625 56.100 -0.032 0.000 0.970 89 R CB -0.163 30.122 30.300 -0.025 0.000 0.864 89 R HN 0.373 nan 8.270 nan 0.000 0.440 90 E N 0.202 120.371 120.200 -0.053 0.000 2.106 90 E HA -0.122 4.229 4.350 0.001 0.000 0.192 90 E C 1.749 178.304 176.600 -0.075 0.000 0.984 90 E CA 0.806 57.166 56.400 -0.066 0.000 0.806 90 E CB -0.009 29.639 29.700 -0.087 0.000 0.750 90 E HN 0.255 nan 8.360 nan 0.000 0.458 91 I N 0.765 121.287 120.570 -0.079 0.000 2.252 91 I HA -0.243 3.928 4.170 0.001 0.000 0.245 91 I C 2.413 178.489 176.117 -0.068 0.000 1.102 91 I CA 1.343 62.589 61.300 -0.089 0.000 1.385 91 I CB -1.107 36.837 38.000 -0.093 0.000 1.064 91 I HN 0.245 nan 8.210 nan 0.000 0.414 92 Q N 0.722 120.492 119.800 -0.051 0.000 2.020 92 Q HA -0.185 4.156 4.340 0.001 0.000 0.202 92 Q C 2.149 178.132 176.000 -0.029 0.000 0.982 92 Q CA 2.745 58.527 55.803 -0.035 0.000 0.838 92 Q CB -0.048 28.674 28.738 -0.028 0.000 0.899 92 Q HN 0.411 nan 8.270 nan 0.000 0.423 93 T N 0.883 115.421 114.554 -0.027 0.000 2.684 93 T HA -0.191 4.160 4.350 0.001 0.000 0.267 93 T C 1.852 176.539 174.700 -0.021 0.000 1.036 93 T CA 1.373 63.463 62.100 -0.018 0.000 1.148 93 T CB -0.646 68.215 68.868 -0.011 0.000 0.863 93 T HN 0.512 nan 8.240 nan 0.000 0.436 94 A N 0.905 123.701 122.820 -0.040 0.000 1.927 94 A HA -0.122 4.198 4.320 0.001 0.000 0.220 94 A C 2.603 180.162 177.584 -0.041 0.000 1.185 94 A CA 1.738 53.745 52.037 -0.049 0.000 0.639 94 A CB -1.127 17.823 19.000 -0.082 0.000 0.820 94 A HN 0.379 nan 8.150 nan 0.000 0.451 95 V N -0.464 119.425 119.914 -0.040 0.000 2.453 95 V HA -0.208 3.913 4.120 0.001 0.000 0.247 95 V C 2.624 178.711 176.094 -0.012 0.000 1.048 95 V CA 2.050 64.332 62.300 -0.030 0.000 1.049 95 V CB -0.718 31.089 31.823 -0.027 0.000 0.672 95 V HN 0.523 nan 8.190 nan 0.000 0.457 96 R N -0.459 120.036 120.500 -0.009 0.000 2.081 96 R HA -0.087 4.253 4.340 0.001 0.000 0.235 96 R C 2.260 178.562 176.300 0.003 0.000 1.131 96 R CA 1.353 57.453 56.100 0.000 0.000 0.960 96 R CB -0.350 29.950 30.300 -0.000 0.000 0.856 96 R HN 0.416 nan 8.270 nan 0.000 0.436 97 L N 0.082 121.305 121.223 0.001 0.000 2.141 97 L HA -0.153 4.187 4.340 0.001 0.000 0.209 97 L C 2.243 179.115 176.870 0.004 0.000 1.094 97 L CA 0.730 55.573 54.840 0.006 0.000 0.763 97 L CB -0.134 41.931 42.059 0.010 0.000 0.908 97 L HN 0.190 nan 8.230 nan 0.000 0.437 98 L N -1.009 120.212 121.223 -0.004 0.000 2.253 98 L HA 0.168 4.508 4.340 0.001 0.000 0.205 98 L C 0.679 177.552 176.870 0.005 0.000 1.078 98 L CA 0.733 55.570 54.840 -0.004 0.000 0.805 98 L CB 0.364 42.410 42.059 -0.022 0.000 0.963 98 L HN -0.052 nan 8.230 nan 0.000 0.459 99 L N 1.091 122.319 121.223 0.008 0.000 2.325 99 L HA 0.400 4.740 4.340 0.001 0.000 0.279 99 L C -2.040 174.844 176.870 0.023 0.000 1.054 99 L CA -2.164 52.688 54.840 0.020 0.000 0.804 99 L CB 0.230 42.304 42.059 0.025 0.000 1.200 99 L HN -0.065 nan 8.230 nan 0.000 0.436 100 P HA 0.009 nan 4.420 nan 0.000 0.265 100 P C 0.944 178.261 177.300 0.028 0.000 1.193 100 P CA 0.178 63.292 63.100 0.024 0.000 0.765 100 P CB 0.816 32.529 31.700 0.022 0.000 0.823 101 G N 3.083 111.899 108.800 0.026 0.000 3.364 101 G HA2 -0.425 3.536 3.960 0.001 0.000 0.282 101 G HA3 -0.425 3.536 3.960 0.001 0.000 0.282 101 G C 1.424 176.354 174.900 0.050 0.000 1.007 101 G CA 1.643 46.762 45.100 0.032 0.000 0.817 101 G HN 0.553 nan 8.290 nan 0.000 1.152 102 E N -0.300 119.933 120.200 0.056 0.000 2.152 102 E HA 0.035 4.386 4.350 0.001 0.000 0.192 102 E C 2.505 179.182 176.600 0.129 0.000 0.983 102 E CA 0.521 56.982 56.400 0.101 0.000 0.818 102 E CB -0.343 29.398 29.700 0.069 0.000 0.758 102 E HN 0.306 nan 8.360 nan 0.000 0.467 103 L N 0.118 121.376 121.223 0.058 0.000 2.083 103 L HA -0.012 4.329 4.340 0.001 0.000 0.209 103 L C 2.135 179.054 176.870 0.082 0.000 1.083 103 L CA 1.954 56.822 54.840 0.047 0.000 0.752 103 L CB -1.132 40.945 42.059 0.030 0.000 0.899 103 L HN 0.221 nan 8.230 nan 0.000 0.433 104 A N -0.948 121.912 122.820 0.067 0.000 1.898 104 A HA -0.254 4.066 4.320 0.001 0.000 0.216 104 A C 2.429 180.049 177.584 0.061 0.000 1.181 104 A CA 1.820 53.888 52.037 0.052 0.000 0.620 104 A CB -0.512 18.507 19.000 0.032 0.000 0.819 104 A HN 0.406 nan 8.150 nan 0.000 0.442 105 K N -1.029 119.418 120.400 0.078 0.000 2.032 105 K HA -0.233 4.087 4.320 0.001 0.000 0.209 105 K C 1.955 178.563 176.600 0.014 0.000 1.048 105 K CA 1.787 58.098 56.287 0.041 0.000 0.927 105 K CB -0.355 32.170 32.500 0.042 0.000 0.712 105 K HN 0.705 nan 8.250 nan 0.000 0.441 106 H N -0.875 118.197 119.070 0.003 0.000 2.428 106 H HA -0.019 4.538 4.556 0.001 0.000 0.296 106 H C 1.974 177.304 175.328 0.003 0.000 1.062 106 H CA 1.071 57.122 56.048 0.004 0.000 1.350 106 H CB 0.207 29.973 29.762 0.006 0.000 1.403 106 H HN 0.380 nan 8.280 nan 0.000 0.533 107 A N 0.671 123.565 122.820 0.124 0.000 1.897 107 A HA -0.072 4.249 4.320 0.001 0.000 0.215 107 A C 2.725 180.325 177.584 0.027 0.000 1.181 107 A CA 0.953 53.028 52.037 0.063 0.000 0.620 107 A CB -0.712 18.315 19.000 0.045 0.000 0.821 107 A HN 0.164 nan 8.150 nan 0.000 0.443 108 V N -0.117 119.807 119.914 0.017 0.000 2.295 108 V HA -0.228 3.892 4.120 0.001 0.000 0.246 108 V C 2.900 178.987 176.094 -0.011 0.000 1.049 108 V CA 2.378 64.676 62.300 -0.003 0.000 1.024 108 V CB -0.663 31.156 31.823 -0.007 0.000 0.648 108 V HN 0.714 nan 8.190 nan 0.000 0.447 109 S N -0.618 115.069 115.700 -0.021 0.000 2.370 109 S HA -0.234 4.237 4.470 0.001 0.000 0.226 109 S C 1.990 176.583 174.600 -0.012 0.000 1.033 109 S CA 1.739 59.917 58.200 -0.037 0.000 1.011 109 S CB -0.272 62.872 63.200 -0.094 0.000 0.852 109 S HN 0.636 nan 8.310 nan 0.000 0.457 110 E N 0.599 120.804 120.200 0.008 0.000 2.072 110 E HA -0.019 4.332 4.350 0.001 0.000 0.191 110 E C 2.309 178.913 176.600 0.007 0.000 0.985 110 E CA 1.108 57.518 56.400 0.017 0.000 0.801 110 E CB -1.115 28.605 29.700 0.034 0.000 0.750 110 E HN 0.647 nan 8.360 nan 0.000 0.452 111 G N 0.781 109.581 108.800 -0.001 0.000 2.421 111 G HA2 -0.249 3.711 3.960 0.001 0.000 0.216 111 G HA3 -0.249 3.711 3.960 0.001 0.000 0.216 111 G C 1.709 176.602 174.900 -0.010 0.000 1.171 111 G CA 1.480 46.573 45.100 -0.012 0.000 0.775 111 G HN 0.234 nan 8.290 nan 0.000 0.543 112 T N 0.431 114.981 114.554 -0.007 0.000 2.746 112 T HA -0.098 4.253 4.350 0.001 0.000 0.267 112 T C 2.203 176.908 174.700 0.008 0.000 1.039 112 T CA 1.536 63.635 62.100 -0.002 0.000 1.142 112 T CB -0.147 68.717 68.868 -0.007 0.000 0.866 112 T HN 0.408 nan 8.240 nan 0.000 0.444 113 K N 1.227 121.631 120.400 0.007 0.000 2.026 113 K HA -0.050 4.271 4.320 0.001 0.000 0.208 113 K C 2.473 179.091 176.600 0.030 0.000 1.048 113 K CA 1.396 57.692 56.287 0.016 0.000 0.929 113 K CB -0.342 32.165 32.500 0.012 0.000 0.713 113 K HN 0.289 nan 8.250 nan 0.000 0.439 114 A N 0.598 123.433 122.820 0.025 0.000 2.015 114 A HA -0.042 4.279 4.320 0.001 0.000 0.219 114 A C 2.078 179.699 177.584 0.062 0.000 1.163 114 A CA 1.224 53.283 52.037 0.037 0.000 0.646 114 A CB -0.187 18.819 19.000 0.009 0.000 0.806 114 A HN 0.201 nan 8.150 nan 0.000 0.448 115 V N -0.781 119.159 119.914 0.042 0.000 2.788 115 V HA -0.113 4.007 4.120 0.001 0.000 0.251 115 V C 2.559 178.722 176.094 0.116 0.000 1.068 115 V CA 2.055 64.398 62.300 0.072 0.000 1.090 115 V CB -0.734 31.102 31.823 0.021 0.000 0.710 115 V HN 0.566 nan 8.190 nan 0.000 0.467 116 T N 0.175 114.774 114.554 0.074 0.000 2.639 116 T HA -0.202 4.149 4.350 0.001 0.000 0.261 116 T C 1.972 176.714 174.700 0.071 0.000 1.053 116 T CA 1.843 63.978 62.100 0.060 0.000 1.158 116 T CB -0.223 68.665 68.868 0.034 0.000 0.863 116 T HN 0.337 nan 8.240 nan 0.000 0.413 117 K N 0.521 120.963 120.400 0.071 0.000 2.107 117 K HA -0.220 4.100 4.320 0.001 0.000 0.211 117 K C 2.027 178.685 176.600 0.097 0.000 1.049 117 K CA 1.676 58.005 56.287 0.070 0.000 0.927 117 K CB -0.719 31.822 32.500 0.068 0.000 0.714 117 K HN 0.489 nan 8.250 nan 0.000 0.452 118 Y N 0.706 121.008 120.300 0.004 0.000 2.242 118 Y HA -0.146 4.405 4.550 0.001 0.000 0.291 118 Y C 1.893 177.795 175.900 0.003 0.000 1.137 118 Y CA 2.133 60.236 58.100 0.005 0.000 1.181 118 Y CB -0.373 38.090 38.460 0.005 0.000 0.989 118 Y HN 0.135 nan 8.280 nan 0.000 0.527 119 T N -0.878 113.705 114.554 0.047 0.000 2.732 119 T HA -0.135 4.216 4.350 0.001 0.000 0.261 119 T C 1.773 176.427 174.700 -0.076 0.000 1.040 119 T CA 1.669 63.749 62.100 -0.034 0.000 1.145 119 T CB -0.504 68.391 68.868 0.046 0.000 0.866 119 T HN 0.247 nan 8.240 nan 0.000 0.427 120 S N 1.426 117.106 115.700 -0.032 0.000 2.653 120 S HA 0.346 4.817 4.470 0.001 0.000 0.233 120 S C 0.739 175.308 174.600 -0.052 0.000 0.970 120 S CA -0.170 58.010 58.200 -0.033 0.000 0.947 120 S CB -0.443 62.751 63.200 -0.010 0.000 0.771 120 S HN 0.585 nan 8.310 nan 0.000 0.538 121 A N 1.469 124.232 122.820 -0.095 0.000 2.303 121 A HA 0.614 4.935 4.320 0.001 0.000 0.317 121 A C 0.397 177.907 177.584 -0.123 0.000 1.149 121 A CA -0.777 51.199 52.037 -0.102 0.000 0.822 121 A CB 0.481 19.411 19.000 -0.116 0.000 1.131 121 A HN 0.214 nan 8.150 nan 0.000 0.493 122 K N 0.000 120.350 120.400 -0.083 0.000 2.780 122 K HA 0.000 4.321 4.320 0.001 0.000 0.191 122 K CA 0.000 56.245 56.287 -0.070 0.000 0.838 122 K CB 0.000 32.471 32.500 -0.048 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543