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 3mgs_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 0.000 176.596 176.600 -0.007 0.000 0.988 24 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 24 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 25 K N 0.851 121.247 120.400 -0.007 0.000 2.554 25 K HA 0.222 4.543 4.320 0.001 0.000 0.211 25 K C 1.125 177.721 176.600 -0.007 0.000 1.226 25 K CA -0.495 55.788 56.287 -0.007 0.000 1.025 25 K CB 0.351 32.847 32.500 -0.006 0.000 1.021 25 K HN 0.239 nan 8.250 nan 0.000 0.600 26 R N 1.442 121.938 120.500 -0.007 0.000 2.104 26 R HA 0.150 4.491 4.340 0.001 0.000 0.208 26 R C 0.896 177.192 176.300 -0.007 0.000 1.168 26 R CA 0.916 57.012 56.100 -0.006 0.000 0.950 26 R CB 0.030 30.327 30.300 -0.006 0.000 0.778 26 R HN 0.008 nan 8.270 nan 0.000 0.482 27 R N 1.728 122.224 120.500 -0.007 0.000 2.362 27 R HA -0.074 4.267 4.340 0.001 0.000 0.204 27 R C 1.602 177.896 176.300 -0.009 0.000 1.088 27 R CA 0.417 56.513 56.100 -0.007 0.000 1.121 27 R CB -0.343 29.953 30.300 -0.007 0.000 0.954 27 R HN 0.405 nan 8.270 nan 0.000 0.478 28 K N 1.015 121.409 120.400 -0.010 0.000 2.155 28 K HA -0.041 4.280 4.320 0.001 0.000 0.203 28 K C -0.183 176.409 176.600 -0.013 0.000 1.052 28 K CA 0.633 56.913 56.287 -0.011 0.000 0.948 28 K CB 0.070 32.563 32.500 -0.011 0.000 0.728 28 K HN -0.054 nan 8.250 nan 0.000 0.448 29 T N 3.502 118.049 114.554 -0.012 0.000 2.327 29 T HA -0.155 4.196 4.350 0.001 0.000 0.180 29 T C -0.242 174.448 174.700 -0.017 0.000 1.142 29 T CA 0.578 62.670 62.100 -0.013 0.000 3.262 29 T CB -0.621 68.240 68.868 -0.012 0.000 0.793 29 T HN 0.289 nan 8.240 nan 0.000 0.301 30 R N 2.368 122.857 120.500 -0.019 0.000 2.494 30 R HA -0.007 4.333 4.340 0.001 0.000 0.291 30 R C 0.588 176.871 176.300 -0.028 0.000 0.953 30 R CA 0.354 56.440 56.100 -0.024 0.000 1.098 30 R CB 0.201 30.485 30.300 -0.026 0.000 0.911 30 R HN 0.342 nan 8.270 nan 0.000 0.407 31 K N 3.866 124.250 120.400 -0.028 0.000 2.356 31 K HA 0.040 4.361 4.320 0.001 0.000 0.243 31 K C -0.450 176.126 176.600 -0.040 0.000 1.072 31 K CA -0.349 55.919 56.287 -0.031 0.000 1.014 31 K CB 0.346 32.833 32.500 -0.022 0.000 1.523 31 K HN 0.498 nan 8.250 nan 0.000 0.455 32 E N 1.320 121.484 120.200 -0.060 0.000 2.373 32 E HA 0.298 4.648 4.350 0.001 0.000 0.263 32 E C -0.488 176.049 176.600 -0.105 0.000 1.073 32 E CA -0.645 55.707 56.400 -0.081 0.000 0.894 32 E CB 1.174 30.809 29.700 -0.108 0.000 1.008 32 E HN 0.380 nan 8.360 nan 0.000 0.420 33 S N 1.436 117.076 115.700 -0.101 0.000 2.625 33 S HA 0.222 4.693 4.470 0.001 0.000 0.271 33 S C -0.517 174.044 174.600 -0.066 0.000 1.161 33 S CA -0.849 57.299 58.200 -0.087 0.000 0.820 33 S CB 0.416 63.626 63.200 0.016 0.000 1.137 33 S HN 0.582 nan 8.310 nan 0.000 0.470 34 Y N 0.903 121.269 120.300 0.111 0.000 2.529 34 Y HA 0.303 4.854 4.550 0.001 0.000 0.290 34 Y C 2.496 178.549 175.900 0.256 0.000 1.177 34 Y CA 0.395 58.620 58.100 0.210 0.000 1.305 34 Y CB -0.433 38.093 38.460 0.111 0.000 1.047 34 Y HN 0.854 nan 8.280 nan 0.000 0.522 35 A N 1.135 124.107 122.820 0.254 0.000 1.917 35 A HA -0.252 4.069 4.320 0.001 0.000 0.219 35 A C 2.152 179.811 177.584 0.124 0.000 1.182 35 A CA 2.251 54.390 52.037 0.169 0.000 0.633 35 A CB -1.112 17.939 19.000 0.087 0.000 0.819 35 A HN 0.668 nan 8.150 nan 0.000 0.448 36 I N -4.254 116.314 120.570 -0.002 0.000 2.394 36 I HA -0.197 3.973 4.170 0.001 0.000 0.251 36 I C 2.207 178.247 176.117 -0.127 0.000 1.136 36 I CA 1.521 62.729 61.300 -0.152 0.000 1.425 36 I CB -0.609 37.166 38.000 -0.375 0.000 1.079 36 I HN 0.293 nan 8.210 nan 0.000 0.425 37 Y N 0.958 121.346 120.300 0.145 0.000 2.395 37 Y HA 0.048 4.599 4.550 0.002 0.000 0.293 37 Y C 2.611 178.597 175.900 0.145 0.000 1.123 37 Y CA 0.705 58.892 58.100 0.143 0.000 1.227 37 Y CB -0.686 37.871 38.460 0.161 0.000 1.012 37 Y HN -0.051 nan 8.280 nan 0.000 0.552 38 V N -0.639 119.459 119.914 0.307 0.000 2.295 38 V HA -0.330 3.791 4.120 0.001 0.000 0.246 38 V C 2.040 178.242 176.094 0.180 0.000 1.049 38 V CA 2.015 64.449 62.300 0.224 0.000 1.024 38 V CB -0.788 31.166 31.823 0.219 0.000 0.648 38 V HN 0.420 nan 8.190 nan 0.000 0.447 39 Y N 1.081 121.422 120.300 0.068 0.000 2.165 39 Y HA -0.255 4.296 4.550 0.001 0.000 0.286 39 Y C 2.532 178.453 175.900 0.035 0.000 1.155 39 Y CA 1.883 60.005 58.100 0.037 0.000 1.164 39 Y CB -0.221 38.244 38.460 0.008 0.000 0.978 39 Y HN 0.169 nan 8.280 nan 0.000 0.513 40 K N -0.718 119.735 120.400 0.089 0.000 2.020 40 K HA -0.204 4.116 4.320 0.001 0.000 0.212 40 K C 1.955 178.538 176.600 -0.029 0.000 1.050 40 K CA 1.997 58.296 56.287 0.019 0.000 0.929 40 K CB -0.684 31.862 32.500 0.077 0.000 0.714 40 K HN 0.196 nan 8.250 nan 0.000 0.443 41 V N 1.835 121.763 119.914 0.024 0.000 2.469 41 V HA -0.232 3.889 4.120 0.001 0.000 0.251 41 V C 2.201 178.277 176.094 -0.030 0.000 1.064 41 V CA 1.315 63.626 62.300 0.018 0.000 1.066 41 V CB -0.460 31.401 31.823 0.063 0.000 0.667 41 V HN 0.274 nan 8.190 nan 0.000 0.461 42 L N 0.444 121.620 121.223 -0.079 0.000 2.012 42 L HA -0.145 4.196 4.340 0.001 0.000 0.210 42 L C 2.420 179.214 176.870 -0.127 0.000 1.073 42 L CA 1.980 56.757 54.840 -0.105 0.000 0.748 42 L CB -0.862 41.081 42.059 -0.194 0.000 0.891 42 L HN 0.183 nan 8.230 nan 0.000 0.431 43 K N -0.472 119.795 120.400 -0.222 0.000 2.097 43 K HA -0.139 4.182 4.320 0.001 0.000 0.205 43 K C 2.039 178.584 176.600 -0.091 0.000 1.050 43 K CA 1.363 57.550 56.287 -0.168 0.000 0.938 43 K CB -0.378 32.000 32.500 -0.204 0.000 0.718 43 K HN 0.574 nan 8.250 nan 0.000 0.442 44 Q N 0.595 120.350 119.800 -0.075 0.000 2.181 44 Q HA -0.126 4.215 4.340 0.001 0.000 0.205 44 Q C 2.058 178.007 176.000 -0.085 0.000 0.980 44 Q CA 1.777 57.546 55.803 -0.057 0.000 0.862 44 Q CB -0.050 28.668 28.738 -0.034 0.000 0.905 44 Q HN 0.321 nan 8.270 nan 0.000 0.429 45 V N -4.843 115.004 119.914 -0.111 0.000 3.523 45 V HA 0.149 4.270 4.120 0.001 0.000 0.255 45 V C 0.463 176.295 176.094 -0.438 0.000 1.226 45 V CA 0.335 62.496 62.300 -0.232 0.000 1.092 45 V CB 0.468 32.175 31.823 -0.192 0.000 0.817 45 V HN 0.217 nan 8.190 nan 0.000 0.458 46 H N 0.531 119.568 119.070 -0.055 0.000 2.643 46 H HA 0.343 4.900 4.556 0.001 0.000 0.229 46 H C -2.611 172.677 175.328 -0.067 0.000 1.410 46 H CA -1.027 54.991 56.048 -0.051 0.000 1.458 46 H CB 1.487 31.220 29.762 -0.049 0.000 1.792 46 H HN 0.296 nan 8.280 nan 0.000 0.563 47 P HA -0.036 nan 4.420 nan 0.000 0.226 47 P C 0.811 178.112 177.300 0.001 0.000 1.153 47 P CA 0.980 64.070 63.100 -0.017 0.000 0.777 47 P CB 0.598 32.287 31.700 -0.019 0.000 0.794 48 D N -1.650 118.768 120.400 0.030 0.000 2.363 48 D HA 0.072 4.713 4.640 0.001 0.000 0.214 48 D C 0.079 176.393 176.300 0.023 0.000 1.093 48 D CA 0.518 54.534 54.000 0.027 0.000 0.837 48 D CB 0.274 41.091 40.800 0.028 0.000 0.948 48 D HN 0.139 nan 8.370 nan 0.000 0.507 49 T N 0.157 114.725 114.554 0.023 0.000 2.829 49 T HA 0.583 4.934 4.350 0.001 0.000 0.282 49 T C 0.547 175.248 174.700 0.002 0.000 0.990 49 T CA -0.666 61.429 62.100 -0.007 0.000 1.028 49 T CB 2.371 71.201 68.868 -0.062 0.000 0.951 49 T HN -0.009 nan 8.240 nan 0.000 0.460 50 G N 0.811 109.625 108.800 0.024 0.000 2.938 50 G HA2 0.823 4.784 3.960 0.001 0.000 0.258 50 G HA3 0.823 4.784 3.960 0.001 0.000 0.258 50 G C -1.373 173.569 174.900 0.070 0.000 1.356 50 G CA -0.798 44.353 45.100 0.085 0.000 1.052 50 G HN 0.821 nan 8.290 nan 0.000 0.550 51 I N 0.078 120.711 120.570 0.105 0.000 2.685 51 I HA 0.366 4.537 4.170 0.001 0.000 0.289 51 I C 0.185 176.342 176.117 0.065 0.000 1.292 51 I CA -0.643 60.706 61.300 0.081 0.000 1.050 51 I CB 1.892 39.961 38.000 0.114 0.000 1.301 51 I HN 0.742 nan 8.210 nan 0.000 0.425 52 S N 4.337 120.059 115.700 0.038 0.000 2.589 52 S HA 0.236 4.707 4.470 0.001 0.000 0.265 52 S C 0.969 175.586 174.600 0.029 0.000 1.342 52 S CA 0.262 58.477 58.200 0.026 0.000 1.005 52 S CB 1.668 64.877 63.200 0.015 0.000 0.909 52 S HN 0.713 nan 8.310 nan 0.000 0.555 53 S N 1.600 117.311 115.700 0.018 0.000 2.351 53 S HA -0.125 4.346 4.470 0.001 0.000 0.220 53 S C 1.897 176.512 174.600 0.025 0.000 1.035 53 S CA 1.672 59.883 58.200 0.017 0.000 1.031 53 S CB -0.630 62.575 63.200 0.008 0.000 0.928 53 S HN 0.794 nan 8.310 nan 0.000 0.433 54 K N 1.236 121.648 120.400 0.020 0.000 2.089 54 K HA -0.174 4.147 4.320 0.001 0.000 0.210 54 K C 2.290 178.907 176.600 0.028 0.000 1.048 54 K CA 1.445 57.745 56.287 0.022 0.000 0.926 54 K CB -0.391 32.118 32.500 0.016 0.000 0.714 54 K HN 0.369 nan 8.250 nan 0.000 0.448 55 A N 1.194 124.030 122.820 0.027 0.000 1.902 55 A HA -0.198 4.123 4.320 0.001 0.000 0.217 55 A C 2.155 179.768 177.584 0.047 0.000 1.181 55 A CA 1.773 53.828 52.037 0.028 0.000 0.623 55 A CB -0.439 18.574 19.000 0.022 0.000 0.818 55 A HN 0.314 nan 8.150 nan 0.000 0.443 56 M N -0.323 119.312 119.600 0.059 0.000 2.229 56 M HA -0.045 4.436 4.480 0.001 0.000 0.264 56 M C 2.165 178.518 176.300 0.087 0.000 1.063 56 M CA 2.082 57.431 55.300 0.082 0.000 1.114 56 M CB -0.572 32.075 32.600 0.079 0.000 1.387 56 M HN 0.327 nan 8.290 nan 0.000 0.420 57 S N 0.107 115.848 115.700 0.068 0.000 2.368 57 S HA -0.076 4.395 4.470 0.001 0.000 0.225 57 S C 1.865 176.515 174.600 0.083 0.000 1.030 57 S CA 1.412 59.653 58.200 0.070 0.000 0.999 57 S CB -0.387 62.843 63.200 0.049 0.000 0.844 57 S HN 0.567 nan 8.310 nan 0.000 0.459 58 I N 1.631 122.244 120.570 0.071 0.000 2.208 58 I HA -0.162 4.009 4.170 0.001 0.000 0.245 58 I C 2.354 178.543 176.117 0.121 0.000 1.097 58 I CA 1.326 62.673 61.300 0.078 0.000 1.363 58 I CB -1.095 36.931 38.000 0.043 0.000 1.051 58 I HN 0.403 nan 8.210 nan 0.000 0.413 59 M N 0.214 119.884 119.600 0.117 0.000 2.229 59 M HA -0.173 4.307 4.480 0.001 0.000 0.264 59 M C 2.008 178.440 176.300 0.220 0.000 1.063 59 M CA 1.392 56.793 55.300 0.168 0.000 1.114 59 M CB -1.568 31.112 32.600 0.133 0.000 1.387 59 M HN 0.288 nan 8.290 nan 0.000 0.420 60 N N 0.414 119.223 118.700 0.181 0.000 2.106 60 N HA -0.084 4.657 4.740 0.001 0.000 0.188 60 N C 1.580 177.195 175.510 0.175 0.000 1.029 60 N CA 1.783 54.955 53.050 0.202 0.000 0.848 60 N CB -0.040 38.554 38.487 0.178 0.000 1.007 60 N HN 0.148 nan 8.380 nan 0.000 0.423 61 S N -0.200 115.590 115.700 0.150 0.000 2.370 61 S HA -0.134 4.337 4.470 0.001 0.000 0.226 61 S C 1.611 176.297 174.600 0.142 0.000 1.033 61 S CA 1.054 59.331 58.200 0.128 0.000 1.011 61 S CB -0.613 62.655 63.200 0.115 0.000 0.852 61 S HN 0.487 nan 8.310 nan 0.000 0.457 62 F N 2.619 122.585 119.950 0.027 0.000 2.069 62 F HA -0.158 4.370 4.527 0.002 0.000 0.298 62 F C 2.145 177.933 175.800 -0.020 0.000 1.113 62 F CA 1.209 59.212 58.000 0.006 0.000 1.214 62 F CB -0.743 38.257 39.000 -0.000 0.000 0.978 62 F HN -0.015 nan 8.300 nan 0.000 0.474 63 V N 0.911 120.694 119.914 -0.220 0.000 2.358 63 V HA -0.309 3.812 4.120 0.001 0.000 0.246 63 V C 2.312 178.207 176.094 -0.331 0.000 1.047 63 V CA 2.054 64.065 62.300 -0.482 0.000 1.035 63 V CB -0.931 30.513 31.823 -0.633 0.000 0.658 63 V HN 0.357 nan 8.190 nan 0.000 0.452 64 N N 0.358 119.002 118.700 -0.093 0.000 2.069 64 N HA -0.202 4.539 4.740 0.001 0.000 0.191 64 N C 1.706 177.242 175.510 0.044 0.000 1.031 64 N CA 1.915 55.000 53.050 0.057 0.000 0.852 64 N CB -0.525 38.026 38.487 0.108 0.000 1.018 64 N HN 0.573 nan 8.380 nan 0.000 0.423 65 D N 0.533 120.915 120.400 -0.029 0.000 2.087 65 D HA -0.094 4.547 4.640 0.001 0.000 0.192 65 D C 1.942 178.191 176.300 -0.086 0.000 0.993 65 D CA 0.877 54.858 54.000 -0.032 0.000 0.828 65 D CB -0.209 40.580 40.800 -0.019 0.000 0.968 65 D HN -0.023 nan 8.370 nan 0.000 0.448 66 V N 0.359 120.125 119.914 -0.246 0.000 2.343 66 V HA -0.179 3.942 4.120 0.001 0.000 0.247 66 V C 2.285 178.289 176.094 -0.149 0.000 1.051 66 V CA 1.629 63.770 62.300 -0.265 0.000 1.036 66 V CB -0.802 30.713 31.823 -0.512 0.000 0.654 66 V HN 0.220 nan 8.190 nan 0.000 0.451 67 F N 1.449 121.259 119.950 -0.232 0.000 2.063 67 F HA -0.284 4.243 4.527 0.001 0.000 0.298 67 F C 2.407 178.154 175.800 -0.088 0.000 1.109 67 F CA 2.473 60.387 58.000 -0.143 0.000 1.212 67 F CB -0.264 38.681 39.000 -0.092 0.000 0.973 67 F HN 0.211 nan 8.300 nan 0.000 0.480 68 E N -0.239 120.010 120.200 0.081 0.000 2.077 68 E HA -0.219 4.131 4.350 0.001 0.000 0.193 68 E C 2.329 178.866 176.600 -0.104 0.000 0.989 68 E CA 1.380 57.784 56.400 0.007 0.000 0.800 68 E CB -0.183 29.571 29.700 0.090 0.000 0.746 68 E HN 0.447 nan 8.360 nan 0.000 0.452 69 R N 0.456 120.901 120.500 -0.092 0.000 2.080 69 R HA -0.133 4.208 4.340 0.001 0.000 0.236 69 R C 2.474 178.695 176.300 -0.132 0.000 1.137 69 R CA 1.270 57.315 56.100 -0.091 0.000 0.943 69 R CB -0.492 29.765 30.300 -0.071 0.000 0.846 69 R HN 0.223 nan 8.270 nan 0.000 0.431 70 I N 0.818 121.280 120.570 -0.181 0.000 2.113 70 I HA -0.272 3.899 4.170 0.001 0.000 0.238 70 I C 2.741 178.712 176.117 -0.243 0.000 1.070 70 I CA 1.365 62.547 61.300 -0.197 0.000 1.332 70 I CB -0.614 37.259 38.000 -0.211 0.000 1.044 70 I HN 0.205 nan 8.210 nan 0.000 0.402 71 A N 1.078 123.665 122.820 -0.387 0.000 1.917 71 A HA -0.189 4.132 4.320 0.001 0.000 0.219 71 A C 2.423 179.877 177.584 -0.218 0.000 1.182 71 A CA 2.161 53.964 52.037 -0.390 0.000 0.633 71 A CB -1.531 17.080 19.000 -0.648 0.000 0.819 71 A HN 0.502 nan 8.150 nan 0.000 0.448 72 G N -0.663 108.035 108.800 -0.171 0.000 2.446 72 G HA2 -0.260 3.700 3.960 0.001 0.000 0.217 72 G HA3 -0.260 3.700 3.960 0.001 0.000 0.217 72 G C 1.481 176.317 174.900 -0.107 0.000 1.168 72 G CA 1.377 46.413 45.100 -0.107 0.000 0.771 72 G HN 0.583 nan 8.290 nan 0.000 0.551 73 E N 0.728 120.862 120.200 -0.109 0.000 2.106 73 E HA 0.092 4.443 4.350 0.001 0.000 0.192 73 E C 2.651 179.177 176.600 -0.123 0.000 0.984 73 E CA 1.297 57.638 56.400 -0.100 0.000 0.806 73 E CB -0.437 29.218 29.700 -0.074 0.000 0.750 73 E HN 0.298 nan 8.360 nan 0.000 0.458 74 A N -0.058 122.686 122.820 -0.128 0.000 1.930 74 A HA -0.151 4.170 4.320 0.001 0.000 0.217 74 A C 2.362 179.869 177.584 -0.128 0.000 1.175 74 A CA 1.763 53.726 52.037 -0.124 0.000 0.627 74 A CB -0.999 17.921 19.000 -0.133 0.000 0.815 74 A HN 0.334 nan 8.150 nan 0.000 0.443 75 S N -0.282 115.350 115.700 -0.114 0.000 2.351 75 S HA -0.249 4.221 4.470 0.001 0.000 0.220 75 S C 2.198 176.760 174.600 -0.063 0.000 1.035 75 S CA 1.737 59.902 58.200 -0.058 0.000 1.031 75 S CB -0.376 62.813 63.200 -0.018 0.000 0.928 75 S HN 0.605 nan 8.310 nan 0.000 0.433 76 R N 0.368 120.754 120.500 -0.191 0.000 2.096 76 R HA -0.067 4.274 4.340 0.001 0.000 0.240 76 R C 2.470 178.290 176.300 -0.801 0.000 1.139 76 R CA 1.824 57.614 56.100 -0.516 0.000 0.952 76 R CB -0.744 29.219 30.300 -0.561 0.000 0.854 76 R HN 0.424 nan 8.270 nan 0.000 0.436 77 L N 0.039 120.985 121.223 -0.462 0.000 1.997 77 L HA -0.301 4.040 4.340 0.001 0.000 0.216 77 L C 2.639 179.411 176.870 -0.163 0.000 1.074 77 L CA 1.657 56.346 54.840 -0.252 0.000 0.763 77 L CB -0.578 41.415 42.059 -0.110 0.000 0.890 77 L HN 0.342 nan 8.230 nan 0.000 0.434 78 A N -1.088 121.632 122.820 -0.167 0.000 1.902 78 A HA -0.265 4.056 4.320 0.001 0.000 0.217 78 A C 1.908 179.389 177.584 -0.171 0.000 1.181 78 A CA 1.871 53.810 52.037 -0.163 0.000 0.623 78 A CB -0.851 18.019 19.000 -0.216 0.000 0.818 78 A HN 0.505 nan 8.150 nan 0.000 0.443 79 H N -2.198 116.789 119.070 -0.138 0.000 2.326 79 H HA -0.108 4.449 4.556 0.001 0.000 0.301 79 H C 1.966 177.337 175.328 0.072 0.000 1.081 79 H CA 2.131 58.144 56.048 -0.059 0.000 1.334 79 H CB -0.243 29.467 29.762 -0.087 0.000 1.385 79 H HN 0.549 nan 8.280 nan 0.000 0.504 80 Y N 0.852 121.216 120.300 0.108 0.000 2.102 80 Y HA -0.209 4.341 4.550 0.001 0.000 0.280 80 Y C 1.737 177.655 175.900 0.029 0.000 1.178 80 Y CA 1.048 59.180 58.100 0.053 0.000 1.146 80 Y CB -0.655 37.825 38.460 0.032 0.000 0.968 80 Y HN 0.318 nan 8.280 nan 0.000 0.504 81 N N 0.555 119.357 118.700 0.170 0.000 2.362 81 N HA -0.000 4.740 4.740 0.001 0.000 0.211 81 N C -0.193 175.338 175.510 0.036 0.000 1.170 81 N CA 0.137 53.236 53.050 0.082 0.000 0.828 81 N CB -0.080 38.439 38.487 0.052 0.000 1.034 81 N HN 0.260 nan 8.380 nan 0.000 0.475 82 K N 0.743 121.168 120.400 0.041 0.000 3.148 82 K HA -0.190 4.131 4.320 0.001 0.000 0.267 82 K C -0.610 175.971 176.600 -0.032 0.000 0.996 82 K CA 0.691 56.986 56.287 0.013 0.000 0.737 82 K CB -0.619 31.897 32.500 0.027 0.000 1.308 82 K HN 0.203 nan 8.250 nan 0.000 0.470 83 R N -0.394 120.057 120.500 -0.082 0.000 2.637 83 R HA 0.245 4.586 4.340 0.001 0.000 0.291 83 R C 0.826 177.033 176.300 -0.155 0.000 0.963 83 R CA -0.411 55.633 56.100 -0.093 0.000 0.901 83 R CB 1.683 31.937 30.300 -0.078 0.000 1.160 83 R HN 0.195 nan 8.270 nan 0.000 0.457 84 S N -0.759 114.873 115.700 -0.113 0.000 2.556 84 S HA 0.062 4.532 4.470 0.001 0.000 0.216 84 S C 0.393 174.930 174.600 -0.104 0.000 0.970 84 S CA -0.170 57.958 58.200 -0.121 0.000 0.912 84 S CB 0.299 63.457 63.200 -0.069 0.000 0.790 84 S HN 0.511 nan 8.310 nan 0.000 0.504 85 T N 2.578 117.076 114.554 -0.093 0.000 2.809 85 T HA 0.525 4.876 4.350 0.001 0.000 0.284 85 T C -0.360 174.292 174.700 -0.080 0.000 0.992 85 T CA -0.471 61.586 62.100 -0.071 0.000 0.957 85 T CB 1.367 70.207 68.868 -0.047 0.000 0.942 85 T HN 0.174 nan 8.240 nan 0.000 0.439 86 I N 4.327 124.851 120.570 -0.077 0.000 2.363 86 I HA 0.231 4.402 4.170 0.001 0.000 0.292 86 I C 1.341 177.424 176.117 -0.058 0.000 1.075 86 I CA -0.172 61.082 61.300 -0.076 0.000 1.333 86 I CB 0.634 38.586 38.000 -0.081 0.000 1.415 86 I HN 0.742 nan 8.210 nan 0.000 0.502 87 T N 0.834 115.356 114.554 -0.053 0.000 2.889 87 T HA 0.242 4.593 4.350 0.001 0.000 0.278 87 T C 1.265 175.938 174.700 -0.045 0.000 0.995 87 T CA -0.164 61.911 62.100 -0.040 0.000 0.966 87 T CB 1.380 70.230 68.868 -0.030 0.000 1.237 87 T HN 0.537 nan 8.240 nan 0.000 0.591 88 S N -0.212 115.466 115.700 -0.037 0.000 2.399 88 S HA -0.145 4.326 4.470 0.001 0.000 0.231 88 S C 2.057 176.636 174.600 -0.035 0.000 1.022 88 S CA 0.795 58.972 58.200 -0.039 0.000 0.983 88 S CB -0.717 62.465 63.200 -0.030 0.000 0.803 88 S HN 0.761 nan 8.310 nan 0.000 0.480 89 R N 1.388 121.870 120.500 -0.028 0.000 2.091 89 R HA -0.133 4.208 4.340 0.001 0.000 0.238 89 R C 2.103 178.383 176.300 -0.032 0.000 1.136 89 R CA 1.741 57.826 56.100 -0.025 0.000 0.959 89 R CB -0.244 30.045 30.300 -0.019 0.000 0.856 89 R HN 0.391 nan 8.270 nan 0.000 0.437 90 E N 0.216 120.390 120.200 -0.043 0.000 2.072 90 E HA -0.138 4.213 4.350 0.001 0.000 0.191 90 E C 1.796 178.358 176.600 -0.063 0.000 0.985 90 E CA 1.080 57.447 56.400 -0.055 0.000 0.801 90 E CB -0.053 29.605 29.700 -0.070 0.000 0.750 90 E HN 0.296 nan 8.360 nan 0.000 0.452 91 I N 0.866 121.395 120.570 -0.068 0.000 2.361 91 I HA -0.253 3.918 4.170 0.001 0.000 0.251 91 I C 2.355 178.438 176.117 -0.058 0.000 1.133 91 I CA 1.373 62.627 61.300 -0.077 0.000 1.413 91 I CB -0.967 36.986 38.000 -0.079 0.000 1.073 91 I HN 0.268 nan 8.210 nan 0.000 0.424 92 Q N 0.763 120.538 119.800 -0.042 0.000 2.020 92 Q HA -0.153 4.188 4.340 0.001 0.000 0.198 92 Q C 2.166 178.151 176.000 -0.024 0.000 0.974 92 Q CA 2.390 58.176 55.803 -0.029 0.000 0.829 92 Q CB 0.062 28.788 28.738 -0.021 0.000 0.894 92 Q HN 0.424 nan 8.270 nan 0.000 0.433 93 T N 0.986 115.526 114.554 -0.023 0.000 2.720 93 T HA -0.169 4.181 4.350 0.001 0.000 0.268 93 T C 1.859 176.548 174.700 -0.019 0.000 1.037 93 T CA 1.243 63.335 62.100 -0.014 0.000 1.144 93 T CB -0.560 68.303 68.868 -0.009 0.000 0.864 93 T HN 0.469 nan 8.240 nan 0.000 0.444 94 A N 1.150 123.948 122.820 -0.036 0.000 1.892 94 A HA -0.117 4.204 4.320 0.001 0.000 0.218 94 A C 2.627 180.188 177.584 -0.039 0.000 1.188 94 A CA 1.778 53.787 52.037 -0.047 0.000 0.631 94 A CB -1.207 17.747 19.000 -0.077 0.000 0.822 94 A HN 0.367 nan 8.150 nan 0.000 0.447 95 V N -0.107 119.785 119.914 -0.037 0.000 2.343 95 V HA -0.255 3.866 4.120 0.001 0.000 0.247 95 V C 2.667 178.756 176.094 -0.010 0.000 1.051 95 V CA 2.156 64.440 62.300 -0.026 0.000 1.036 95 V CB -0.793 31.017 31.823 -0.022 0.000 0.654 95 V HN 0.512 nan 8.190 nan 0.000 0.451 96 R N -0.390 120.106 120.500 -0.006 0.000 2.073 96 R HA -0.114 4.226 4.340 0.001 0.000 0.234 96 R C 2.292 178.595 176.300 0.005 0.000 1.134 96 R CA 1.465 57.567 56.100 0.002 0.000 0.952 96 R CB -0.509 29.793 30.300 0.003 0.000 0.850 96 R HN 0.417 nan 8.270 nan 0.000 0.433 97 L N 0.285 121.509 121.223 0.002 0.000 2.131 97 L HA -0.173 4.168 4.340 0.001 0.000 0.210 97 L C 2.269 179.141 176.870 0.004 0.000 1.092 97 L CA 0.855 55.699 54.840 0.006 0.000 0.759 97 L CB -0.123 41.941 42.059 0.009 0.000 0.903 97 L HN 0.184 nan 8.230 nan 0.000 0.435 98 L N -1.380 119.842 121.223 -0.003 0.000 2.425 98 L HA 0.220 4.561 4.340 0.001 0.000 0.215 98 L C 0.527 177.400 176.870 0.005 0.000 1.065 98 L CA 0.416 55.253 54.840 -0.004 0.000 0.842 98 L CB 0.539 42.585 42.059 -0.021 0.000 1.033 98 L HN -0.043 nan 8.230 nan 0.000 0.474 99 L N 0.799 122.028 121.223 0.009 0.000 2.322 99 L HA 0.433 4.774 4.340 0.001 0.000 0.279 99 L C -2.051 174.832 176.870 0.022 0.000 1.036 99 L CA -2.169 52.683 54.840 0.020 0.000 0.807 99 L CB 0.439 42.513 42.059 0.025 0.000 1.226 99 L HN -0.134 nan 8.230 nan 0.000 0.433 100 P HA -0.054 nan 4.420 nan 0.000 0.261 100 P C 0.957 178.272 177.300 0.025 0.000 1.173 100 P CA 0.390 63.502 63.100 0.021 0.000 0.760 100 P CB 0.780 32.491 31.700 0.019 0.000 0.783 101 G N 3.264 112.078 108.800 0.024 0.000 2.843 101 G HA2 -0.400 3.561 3.960 0.001 0.000 0.232 101 G HA3 -0.400 3.561 3.960 0.001 0.000 0.232 101 G C 1.453 176.381 174.900 0.047 0.000 1.186 101 G CA 1.496 46.614 45.100 0.030 0.000 0.766 101 G HN 0.538 nan 8.290 nan 0.000 0.647 102 E N -0.337 119.891 120.200 0.047 0.000 2.106 102 E HA 0.000 4.351 4.350 0.001 0.000 0.192 102 E C 2.431 179.087 176.600 0.094 0.000 0.984 102 E CA 0.451 56.899 56.400 0.079 0.000 0.806 102 E CB -0.391 29.335 29.700 0.044 0.000 0.750 102 E HN 0.278 nan 8.360 nan 0.000 0.458 103 L N 0.177 121.420 121.223 0.035 0.000 2.083 103 L HA 0.015 4.356 4.340 0.001 0.000 0.209 103 L C 2.123 179.036 176.870 0.071 0.000 1.083 103 L CA 1.973 56.828 54.840 0.025 0.000 0.752 103 L CB -1.180 40.889 42.059 0.017 0.000 0.899 103 L HN 0.221 nan 8.230 nan 0.000 0.433 104 A N -0.935 121.923 122.820 0.063 0.000 1.898 104 A HA -0.251 4.070 4.320 0.001 0.000 0.216 104 A C 2.442 180.067 177.584 0.068 0.000 1.181 104 A CA 1.833 53.902 52.037 0.053 0.000 0.620 104 A CB -0.499 18.521 19.000 0.035 0.000 0.819 104 A HN 0.414 nan 8.150 nan 0.000 0.442 105 K N -0.952 119.502 120.400 0.091 0.000 2.009 105 K HA -0.226 4.095 4.320 0.001 0.000 0.210 105 K C 1.981 178.615 176.600 0.056 0.000 1.049 105 K CA 1.748 58.076 56.287 0.068 0.000 0.929 105 K CB -0.404 32.142 32.500 0.077 0.000 0.714 105 K HN 0.705 nan 8.250 nan 0.000 0.440 106 H N -0.626 118.447 119.070 0.005 0.000 2.421 106 H HA -0.108 4.449 4.556 0.001 0.000 0.298 106 H C 1.998 177.329 175.328 0.006 0.000 1.087 106 H CA 1.133 57.185 56.048 0.006 0.000 1.330 106 H CB 0.092 29.860 29.762 0.009 0.000 1.388 106 H HN 0.389 nan 8.280 nan 0.000 0.526 107 A N 0.722 123.620 122.820 0.129 0.000 1.898 107 A HA -0.099 4.222 4.320 0.001 0.000 0.216 107 A C 2.764 180.367 177.584 0.032 0.000 1.181 107 A CA 1.316 53.394 52.037 0.067 0.000 0.620 107 A CB -0.736 18.292 19.000 0.048 0.000 0.819 107 A HN 0.183 nan 8.150 nan 0.000 0.442 108 V N 0.257 120.184 119.914 0.022 0.000 2.343 108 V HA -0.227 3.894 4.120 0.001 0.000 0.247 108 V C 2.908 178.998 176.094 -0.006 0.000 1.051 108 V CA 2.284 64.586 62.300 0.002 0.000 1.036 108 V CB -0.948 30.874 31.823 -0.002 0.000 0.654 108 V HN 0.759 nan 8.190 nan 0.000 0.451 109 S N 0.032 115.722 115.700 -0.017 0.000 2.353 109 S HA -0.275 4.196 4.470 0.001 0.000 0.222 109 S C 1.999 176.592 174.600 -0.012 0.000 1.035 109 S CA 1.866 60.046 58.200 -0.034 0.000 1.025 109 S CB -0.388 62.759 63.200 -0.089 0.000 0.902 109 S HN 0.605 nan 8.310 nan 0.000 0.440 110 E N 0.819 121.023 120.200 0.008 0.000 2.153 110 E HA -0.037 4.314 4.350 0.001 0.000 0.194 110 E C 2.216 178.822 176.600 0.009 0.000 0.988 110 E CA 1.121 57.532 56.400 0.018 0.000 0.811 110 E CB -1.129 28.593 29.700 0.036 0.000 0.746 110 E HN 0.685 nan 8.360 nan 0.000 0.466 111 G N 0.631 109.433 108.800 0.003 0.000 2.434 111 G HA2 -0.231 3.730 3.960 0.001 0.000 0.214 111 G HA3 -0.231 3.730 3.960 0.001 0.000 0.214 111 G C 1.688 176.585 174.900 -0.005 0.000 1.202 111 G CA 1.435 46.531 45.100 -0.007 0.000 0.788 111 G HN 0.247 nan 8.290 nan 0.000 0.539 112 T N 0.620 115.172 114.554 -0.004 0.000 2.759 112 T HA -0.117 4.234 4.350 0.001 0.000 0.269 112 T C 2.159 176.865 174.700 0.010 0.000 1.042 112 T CA 1.569 63.670 62.100 0.001 0.000 1.140 112 T CB -0.148 68.719 68.868 -0.003 0.000 0.864 112 T HN 0.411 nan 8.240 nan 0.000 0.455 113 K N 1.361 121.766 120.400 0.008 0.000 1.991 113 K HA -0.083 4.238 4.320 0.001 0.000 0.212 113 K C 2.548 179.165 176.600 0.029 0.000 1.049 113 K CA 1.479 57.775 56.287 0.016 0.000 0.932 113 K CB -0.418 32.089 32.500 0.013 0.000 0.717 113 K HN 0.285 nan 8.250 nan 0.000 0.441 114 A N 0.619 123.454 122.820 0.025 0.000 2.019 114 A HA -0.068 4.253 4.320 0.001 0.000 0.219 114 A C 2.166 179.782 177.584 0.054 0.000 1.164 114 A CA 1.358 53.416 52.037 0.034 0.000 0.644 114 A CB -0.341 18.664 19.000 0.008 0.000 0.805 114 A HN 0.230 nan 8.150 nan 0.000 0.449 115 V N -0.674 119.262 119.914 0.037 0.000 2.591 115 V HA -0.142 3.979 4.120 0.001 0.000 0.249 115 V C 2.646 178.809 176.094 0.116 0.000 1.053 115 V CA 2.240 64.579 62.300 0.064 0.000 1.068 115 V CB -0.685 31.152 31.823 0.023 0.000 0.689 115 V HN 0.610 nan 8.190 nan 0.000 0.462 116 T N -0.221 114.378 114.554 0.076 0.000 2.643 116 T HA -0.192 4.159 4.350 0.001 0.000 0.256 116 T C 1.961 176.708 174.700 0.078 0.000 1.061 116 T CA 1.716 63.854 62.100 0.064 0.000 1.163 116 T CB -0.256 68.634 68.868 0.037 0.000 0.865 116 T HN 0.291 nan 8.240 nan 0.000 0.407 117 K N 0.471 120.915 120.400 0.074 0.000 2.163 117 K HA -0.232 4.089 4.320 0.001 0.000 0.210 117 K C 1.953 178.617 176.600 0.107 0.000 1.048 117 K CA 1.690 58.022 56.287 0.075 0.000 0.928 117 K CB -0.703 31.840 32.500 0.071 0.000 0.716 117 K HN 0.517 nan 8.250 nan 0.000 0.459 118 Y N 0.433 120.736 120.300 0.006 0.000 2.184 118 Y HA -0.114 4.437 4.550 0.001 0.000 0.290 118 Y C 2.015 177.918 175.900 0.005 0.000 1.129 118 Y CA 2.148 60.252 58.100 0.007 0.000 1.144 118 Y CB -0.487 37.977 38.460 0.007 0.000 0.995 118 Y HN 0.114 nan 8.280 nan 0.000 0.513 119 T N -0.563 114.031 114.554 0.067 0.000 2.708 119 T HA -0.176 4.174 4.350 0.001 0.000 0.266 119 T C 1.895 176.554 174.700 -0.068 0.000 1.037 119 T CA 1.867 63.951 62.100 -0.027 0.000 1.146 119 T CB -0.536 68.358 68.868 0.043 0.000 0.865 119 T HN 0.296 nan 8.240 nan 0.000 0.435 120 S N 1.229 116.913 115.700 -0.026 0.000 2.547 120 S HA 0.317 4.787 4.470 0.001 0.000 0.235 120 S C 1.073 175.644 174.600 -0.048 0.000 0.980 120 S CA 0.072 58.255 58.200 -0.028 0.000 0.941 120 S CB -0.348 62.849 63.200 -0.005 0.000 0.763 120 S HN 0.632 nan 8.310 nan 0.000 0.532 121 A N 1.577 124.348 122.820 -0.083 0.000 2.259 121 A HA 0.552 4.873 4.320 0.001 0.000 0.278 121 A C 0.549 178.061 177.584 -0.119 0.000 1.107 121 A CA -0.521 51.459 52.037 -0.095 0.000 0.828 121 A CB 0.196 19.131 19.000 -0.108 0.000 1.111 121 A HN 0.187 nan 8.150 nan 0.000 0.498 122 K N 0.000 120.344 120.400 -0.093 0.000 2.780 122 K HA 0.000 4.321 4.320 0.001 0.000 0.191 122 K CA 0.000 56.239 56.287 -0.080 0.000 0.838 122 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543