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 3adi_1_A DATA FIRST_RESID 14 DATA SEQUENCE HVFKSRLQEY AQKYKLPTPV YEIVKEGPSH KSLFQSTVIL DGVRYNSLPG DATA SEQUENCE FFNRKAAEQS AAEVALRELA K 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 14 H HA 0.000 nan 4.556 nan 0.000 0.000 14 H C 0.000 175.180 175.328 -0.246 0.000 0.000 14 H CA 0.000 55.955 56.048 -0.155 0.000 0.000 14 H CB 0.000 29.695 29.762 -0.111 0.000 0.000 15 V N 0.431 120.008 119.914 -0.562 0.000 3.509 15 V HA 0.159 4.276 4.120 -0.005 0.000 0.286 15 V C 0.483 176.294 176.094 -0.473 0.000 1.618 15 V CA -0.091 61.875 62.300 -0.558 0.000 1.088 15 V CB -0.217 31.209 31.823 -0.660 0.000 0.909 15 V HN 0.299 nan 8.190 nan 0.000 0.429 16 F N 0.243 120.154 119.950 -0.065 0.000 2.206 16 F HA 0.047 4.571 4.527 -0.005 0.000 0.298 16 F C 2.254 178.039 175.800 -0.025 0.000 1.090 16 F CA 1.599 59.572 58.000 -0.045 0.000 1.323 16 F CB -0.333 38.639 39.000 -0.046 0.000 1.028 16 F HN 0.007 nan 8.300 nan 0.000 0.492 17 K N 0.843 121.336 120.400 0.155 0.000 2.089 17 K HA -0.235 4.082 4.320 -0.005 0.000 0.210 17 K C 2.193 178.848 176.600 0.092 0.000 1.048 17 K CA 2.069 58.422 56.287 0.109 0.000 0.926 17 K CB -0.246 32.240 32.500 -0.024 0.000 0.714 17 K HN 0.401 nan 8.250 nan 0.000 0.448 18 S N 0.207 115.923 115.700 0.028 0.000 2.371 18 S HA -0.030 4.437 4.470 -0.005 0.000 0.221 18 S C 1.822 176.447 174.600 0.041 0.000 1.036 18 S CA 0.167 58.380 58.200 0.021 0.000 0.965 18 S CB -0.369 62.816 63.200 -0.025 0.000 0.845 18 S HN 0.288 nan 8.310 nan 0.000 0.475 19 R N 0.829 121.345 120.500 0.026 0.000 2.165 19 R HA -0.154 4.183 4.340 -0.005 0.000 0.254 19 R C 2.286 178.651 176.300 0.107 0.000 1.153 19 R CA 1.716 57.851 56.100 0.057 0.000 0.971 19 R CB -0.936 29.403 30.300 0.064 0.000 0.878 19 R HN 0.393 nan 8.270 nan 0.000 0.449 20 L N 1.006 122.288 121.223 0.099 0.000 2.023 20 L HA -0.148 4.189 4.340 -0.005 0.000 0.205 20 L C 2.545 179.498 176.870 0.139 0.000 1.073 20 L CA 1.566 56.461 54.840 0.092 0.000 0.745 20 L CB -0.351 41.724 42.059 0.025 0.000 0.900 20 L HN 0.107 nan 8.230 nan 0.000 0.435 21 Q N -0.113 119.757 119.800 0.117 0.000 2.197 21 Q HA -0.312 4.025 4.340 -0.005 0.000 0.211 21 Q C 2.064 178.132 176.000 0.113 0.000 0.993 21 Q CA 2.416 58.285 55.803 0.110 0.000 0.883 21 Q CB -0.198 28.592 28.738 0.088 0.000 0.916 21 Q HN 0.675 nan 8.270 nan 0.000 0.418 22 E N -0.864 119.403 120.200 0.111 0.000 2.107 22 E HA -0.171 4.176 4.350 -0.005 0.000 0.191 22 E C 1.708 178.393 176.600 0.140 0.000 0.982 22 E CA 0.704 57.161 56.400 0.095 0.000 0.809 22 E CB -0.215 29.527 29.700 0.070 0.000 0.756 22 E HN 0.376 nan 8.360 nan 0.000 0.459 23 Y N 1.330 121.676 120.300 0.077 0.000 2.181 23 Y HA -0.271 4.275 4.550 -0.006 0.000 0.288 23 Y C 2.278 178.283 175.900 0.176 0.000 1.146 23 Y CA 1.402 59.589 58.100 0.145 0.000 1.164 23 Y CB -0.198 38.318 38.460 0.094 0.000 0.982 23 Y HN 0.028 nan 8.280 nan 0.000 0.515 24 A N 0.005 123.014 122.820 0.315 0.000 1.892 24 A HA -0.306 4.011 4.320 -0.005 0.000 0.218 24 A C 2.010 179.663 177.584 0.116 0.000 1.188 24 A CA 2.123 54.286 52.037 0.211 0.000 0.631 24 A CB -0.836 18.251 19.000 0.146 0.000 0.822 24 A HN 0.539 nan 8.150 nan 0.000 0.447 25 Q N -0.416 119.427 119.800 0.071 0.000 1.942 25 Q HA -0.152 4.185 4.340 -0.005 0.000 0.203 25 Q C 2.101 178.071 176.000 -0.049 0.000 0.987 25 Q CA 2.075 57.885 55.803 0.013 0.000 0.844 25 Q CB -0.396 28.343 28.738 0.003 0.000 0.911 25 Q HN 0.706 nan 8.270 nan 0.000 0.423 26 K N -0.992 119.343 120.400 -0.107 0.000 2.366 26 K HA -0.198 4.119 4.320 -0.005 0.000 0.202 26 K C 0.008 176.287 176.600 -0.536 0.000 1.045 26 K CA 1.199 57.300 56.287 -0.310 0.000 0.934 26 K CB 0.015 32.295 32.500 -0.368 0.000 0.746 26 K HN 0.301 nan 8.250 nan 0.000 0.470 27 Y N -0.313 119.873 120.300 -0.190 0.000 2.721 27 Y HA 0.259 4.806 4.550 -0.006 0.000 0.251 27 Y C 0.106 175.971 175.900 -0.059 0.000 1.136 27 Y CA -0.677 57.332 58.100 -0.152 0.000 1.142 27 Y CB 0.845 39.165 38.460 -0.233 0.000 1.212 27 Y HN -0.043 nan 8.280 nan 0.000 0.565 28 K N -0.936 119.492 120.400 0.047 0.000 3.577 28 K HA -0.267 4.049 4.320 -0.005 0.000 0.300 28 K C 0.188 176.828 176.600 0.066 0.000 1.235 28 K CA 1.127 57.439 56.287 0.043 0.000 1.028 28 K CB -1.575 30.943 32.500 0.031 0.000 1.306 28 K HN 0.344 nan 8.250 nan 0.000 0.432 29 L N 2.161 123.447 121.223 0.104 0.000 2.483 29 L HA 0.048 4.385 4.340 -0.005 0.000 0.277 29 L C -1.419 175.498 176.870 0.078 0.000 1.248 29 L CA -1.113 53.787 54.840 0.100 0.000 0.825 29 L CB -0.281 41.863 42.059 0.142 0.000 1.096 29 L HN -0.005 nan 8.230 nan 0.000 0.512 30 P HA 0.058 nan 4.420 nan 0.000 0.272 30 P C -0.811 176.518 177.300 0.047 0.000 1.223 30 P CA -0.481 62.646 63.100 0.046 0.000 0.784 30 P CB 0.310 32.031 31.700 0.034 0.000 0.923 31 T N -0.234 114.347 114.554 0.045 0.000 2.834 31 T HA 0.215 4.562 4.350 -0.005 0.000 0.298 31 T C -2.191 172.527 174.700 0.030 0.000 0.966 31 T CA -1.601 60.529 62.100 0.052 0.000 1.141 31 T CB -1.102 67.803 68.868 0.061 0.000 0.905 31 T HN 0.238 nan 8.240 nan 0.000 0.535 32 P HA 0.023 nan 4.420 nan 0.000 0.257 32 P C -0.464 176.750 177.300 -0.143 0.000 1.144 32 P CA 0.024 63.043 63.100 -0.135 0.000 0.761 32 P CB 0.135 31.731 31.700 -0.174 0.000 0.734 33 V N 5.873 125.676 119.914 -0.184 0.000 2.432 33 V HA 0.192 4.309 4.120 -0.005 0.000 0.275 33 V C 0.021 175.973 176.094 -0.237 0.000 1.043 33 V CA -0.086 62.156 62.300 -0.097 0.000 0.925 33 V CB 0.012 31.811 31.823 -0.039 0.000 0.985 33 V HN 0.385 nan 8.190 nan 0.000 0.466 34 Y N 2.542 122.859 120.300 0.028 0.000 2.420 34 Y HA 0.565 5.116 4.550 0.001 0.000 0.334 34 Y C 0.374 176.297 175.900 0.038 0.000 1.094 34 Y CA -0.604 57.514 58.100 0.029 0.000 1.126 34 Y CB 1.645 40.115 38.460 0.017 0.000 1.217 34 Y HN 0.582 nan 8.280 nan 0.000 0.462 35 E N 3.913 124.235 120.200 0.204 0.000 2.244 35 E HA 0.438 4.785 4.350 -0.005 0.000 0.260 35 E C -1.743 174.950 176.600 0.155 0.000 0.884 35 E CA -0.586 55.899 56.400 0.140 0.000 0.777 35 E CB 0.996 30.750 29.700 0.090 0.000 1.197 35 E HN 0.658 nan 8.360 nan 0.000 0.416 36 I N 2.718 123.378 120.570 0.151 0.000 2.321 36 I HA 0.316 4.483 4.170 -0.005 0.000 0.291 36 I C -0.162 176.048 176.117 0.156 0.000 0.998 36 I CA -1.178 60.232 61.300 0.183 0.000 1.227 36 I CB 1.526 39.659 38.000 0.222 0.000 1.368 36 I HN 0.152 nan 8.210 nan 0.000 0.466 37 V N 6.320 126.325 119.914 0.151 0.000 2.299 37 V HA 0.164 4.281 4.120 -0.005 0.000 0.255 37 V C 0.501 176.633 176.094 0.063 0.000 1.100 37 V CA -0.435 61.922 62.300 0.095 0.000 0.938 37 V CB 0.123 31.991 31.823 0.074 0.000 1.139 37 V HN 0.682 nan 8.190 nan 0.000 0.490 38 K N 4.669 125.084 120.400 0.026 0.000 2.234 38 K HA 0.495 4.812 4.320 -0.005 0.000 0.282 38 K C -0.220 176.295 176.600 -0.142 0.000 1.039 38 K CA -0.252 55.951 56.287 -0.139 0.000 0.928 38 K CB 0.791 33.252 32.500 -0.066 0.000 1.039 38 K HN 0.937 nan 8.250 nan 0.000 0.470 39 E N 2.214 122.279 120.200 -0.224 0.000 2.422 39 E HA 0.585 4.932 4.350 -0.005 0.000 0.289 39 E C -0.631 175.879 176.600 -0.150 0.000 0.985 39 E CA -0.830 55.487 56.400 -0.137 0.000 0.812 39 E CB 1.190 30.843 29.700 -0.078 0.000 1.226 39 E HN 0.748 nan 8.360 nan 0.000 0.419 40 G N 1.541 110.277 108.800 -0.106 0.000 2.343 40 G HA2 0.191 4.148 3.960 -0.005 0.000 0.465 40 G HA3 0.191 4.148 3.960 -0.005 0.000 0.465 40 G C -2.726 172.129 174.900 -0.077 0.000 1.282 40 G CA -0.504 44.537 45.100 -0.099 0.000 0.996 40 G HN 0.644 nan 8.290 nan 0.000 0.521 41 P HA 0.243 nan 4.420 nan 0.000 0.265 41 P C 1.030 178.353 177.300 0.038 0.000 1.193 41 P CA 0.626 63.722 63.100 -0.006 0.000 0.765 41 P CB 1.393 33.023 31.700 -0.117 0.000 0.823 42 S N 2.129 117.914 115.700 0.141 0.000 2.420 42 S HA -0.208 4.259 4.470 -0.005 0.000 0.237 42 S C 1.682 176.380 174.600 0.165 0.000 1.023 42 S CA 1.494 59.761 58.200 0.112 0.000 0.991 42 S CB -0.655 62.599 63.200 0.089 0.000 0.792 42 S HN 0.644 nan 8.310 nan 0.000 0.488 43 H N 0.425 119.487 119.070 -0.013 0.000 2.266 43 H HA 0.231 4.784 4.556 -0.006 0.000 0.308 43 H C 0.989 176.304 175.328 -0.021 0.000 1.057 43 H CA 0.822 56.865 56.048 -0.007 0.000 1.330 43 H CB -1.267 28.487 29.762 -0.013 0.000 1.400 43 H HN 0.222 nan 8.280 nan 0.000 0.503 44 K N 2.035 122.161 120.400 -0.457 0.000 2.686 44 K HA 0.121 4.438 4.320 -0.005 0.000 0.244 44 K C -0.292 176.182 176.600 -0.210 0.000 1.262 44 K CA -0.155 55.930 56.287 -0.336 0.000 1.199 44 K CB -0.077 32.169 32.500 -0.423 0.000 1.428 44 K HN 0.137 nan 8.250 nan 0.000 0.247 45 S N 1.183 116.807 115.700 -0.126 0.000 2.565 45 S HA 0.321 4.788 4.470 -0.005 0.000 0.276 45 S C -0.119 174.304 174.600 -0.294 0.000 1.326 45 S CA -0.425 57.630 58.200 -0.243 0.000 1.045 45 S CB 0.498 63.544 63.200 -0.258 0.000 0.918 45 S HN 0.311 nan 8.310 nan 0.000 0.505 46 L N 3.283 124.229 121.223 -0.461 0.000 2.381 46 L HA 0.645 4.981 4.340 -0.005 0.000 0.268 46 L C -1.388 175.204 176.870 -0.464 0.000 0.997 46 L CA -0.657 54.044 54.840 -0.232 0.000 0.818 46 L CB 1.468 43.501 42.059 -0.045 0.000 1.310 46 L HN 0.551 nan 8.230 nan 0.000 0.416 47 F N 0.910 120.959 119.950 0.166 0.000 2.551 47 F HA 0.561 5.088 4.527 0.001 0.000 0.316 47 F C 0.054 175.971 175.800 0.194 0.000 1.089 47 F CA -0.646 57.451 58.000 0.162 0.000 0.915 47 F CB 1.852 40.954 39.000 0.170 0.000 1.186 47 F HN 0.323 nan 8.300 nan 0.000 0.456 48 Q N 1.537 121.525 119.800 0.313 0.000 2.413 48 Q HA 0.659 4.996 4.340 -0.005 0.000 0.276 48 Q C -1.494 174.644 176.000 0.229 0.000 1.099 48 Q CA -0.416 55.539 55.803 0.255 0.000 0.814 48 Q CB 2.633 31.460 28.738 0.148 0.000 1.379 48 Q HN 0.780 nan 8.270 nan 0.000 0.436 49 S N 0.681 116.500 115.700 0.199 0.000 2.564 49 S HA 0.764 5.231 4.470 -0.005 0.000 0.274 49 S C -1.575 173.111 174.600 0.143 0.000 1.124 49 S CA -0.209 58.094 58.200 0.171 0.000 0.869 49 S CB 1.842 65.146 63.200 0.174 0.000 1.105 49 S HN 0.519 nan 8.310 nan 0.000 0.472 50 T N 2.727 117.360 114.554 0.132 0.000 2.890 50 T HA 0.442 4.789 4.350 -0.005 0.000 0.295 50 T C -0.676 174.055 174.700 0.052 0.000 0.993 50 T CA -0.387 61.770 62.100 0.096 0.000 0.979 50 T CB 1.142 70.050 68.868 0.066 0.000 0.967 50 T HN 0.505 nan 8.240 nan 0.000 0.441 51 V N 4.733 124.651 119.914 0.006 0.000 2.775 51 V HA 0.436 4.553 4.120 -0.005 0.000 0.299 51 V C 0.236 176.305 176.094 -0.041 0.000 1.062 51 V CA -0.409 61.772 62.300 -0.199 0.000 1.063 51 V CB 0.867 32.512 31.823 -0.298 0.000 0.994 51 V HN 0.788 nan 8.190 nan 0.000 0.483 52 I N 4.925 125.430 120.570 -0.110 0.000 2.698 52 I HA 0.337 4.504 4.170 -0.005 0.000 0.276 52 I C -0.623 175.476 176.117 -0.030 0.000 1.166 52 I CA -0.191 61.094 61.300 -0.024 0.000 1.101 52 I CB 1.047 39.031 38.000 -0.026 0.000 1.305 52 I HN 0.451 nan 8.210 nan 0.000 0.526 53 L N 4.143 125.378 121.223 0.020 0.000 2.325 53 L HA 0.562 4.899 4.340 -0.005 0.000 0.279 53 L C 0.801 177.706 176.870 0.059 0.000 1.054 53 L CA 0.452 55.300 54.840 0.014 0.000 0.804 53 L CB 0.869 42.909 42.059 -0.031 0.000 1.200 53 L HN 0.455 nan 8.230 nan 0.000 0.436 54 D N 3.758 124.185 120.400 0.045 0.000 2.708 54 D HA -0.193 4.444 4.640 -0.005 0.000 0.236 54 D C 0.871 177.184 176.300 0.022 0.000 1.146 54 D CA 1.306 55.331 54.000 0.043 0.000 0.662 54 D CB -1.016 39.816 40.800 0.054 0.000 1.059 54 D HN 1.397 nan 8.370 nan 0.000 0.428 55 G N -0.324 108.483 108.800 0.012 0.000 2.396 55 G HA2 -0.163 3.794 3.960 -0.005 0.000 0.288 55 G HA3 -0.163 3.794 3.960 -0.005 0.000 0.288 55 G C 0.213 175.099 174.900 -0.022 0.000 0.926 55 G CA 0.623 45.720 45.100 -0.004 0.000 1.211 55 G HN 0.793 nan 8.290 nan 0.000 0.496 56 V N 0.890 120.794 119.914 -0.016 0.000 2.577 56 V HA 0.505 4.622 4.120 -0.005 0.000 0.303 56 V C 0.461 176.469 176.094 -0.143 0.000 1.042 56 V CA -1.238 61.000 62.300 -0.103 0.000 0.872 56 V CB 1.837 33.582 31.823 -0.130 0.000 0.998 56 V HN 0.493 nan 8.190 nan 0.000 0.423 57 R N 3.253 123.613 120.500 -0.233 0.000 2.357 57 R HA 0.627 4.963 4.340 -0.005 0.000 0.296 57 R C -1.648 174.447 176.300 -0.340 0.000 1.052 57 R CA -0.431 55.572 56.100 -0.161 0.000 0.988 57 R CB 1.080 31.318 30.300 -0.103 0.000 1.025 57 R HN 0.658 nan 8.270 nan 0.000 0.469 58 Y N 0.784 121.049 120.300 -0.057 0.000 2.386 58 Y HA 0.244 4.791 4.550 -0.004 0.000 0.334 58 Y C -0.478 175.406 175.900 -0.027 0.000 1.002 58 Y CA -1.066 57.004 58.100 -0.050 0.000 1.068 58 Y CB 1.864 40.281 38.460 -0.072 0.000 1.203 58 Y HN 0.540 nan 8.280 nan 0.000 0.443 59 N N 1.068 119.841 118.700 0.122 0.000 2.438 59 N HA 0.401 5.137 4.740 -0.005 0.000 0.282 59 N C -0.569 175.000 175.510 0.098 0.000 1.037 59 N CA -0.726 52.380 53.050 0.093 0.000 0.942 59 N CB 1.158 39.680 38.487 0.059 0.000 1.136 59 N HN 0.580 nan 8.380 nan 0.000 0.481 60 S N 2.089 117.856 115.700 0.112 0.000 2.576 60 S HA 0.241 4.708 4.470 -0.005 0.000 0.276 60 S C 0.290 174.997 174.600 0.178 0.000 1.339 60 S CA -0.894 57.387 58.200 0.136 0.000 1.039 60 S CB 0.213 63.512 63.200 0.165 0.000 0.902 60 S HN 0.390 nan 8.310 nan 0.000 0.516 61 L N 2.930 124.284 121.223 0.218 0.000 2.506 61 L HA 0.294 4.631 4.340 -0.005 0.000 0.281 61 L C -1.886 175.106 176.870 0.204 0.000 1.228 61 L CA -1.397 53.545 54.840 0.169 0.000 0.850 61 L CB -0.307 41.837 42.059 0.141 0.000 1.110 61 L HN 0.575 nan 8.230 nan 0.000 0.496 62 P HA 0.329 nan 4.420 nan 0.000 0.288 62 P C -0.029 177.100 177.300 -0.285 0.000 1.297 62 P CA -0.449 62.633 63.100 -0.029 0.000 0.864 62 P CB 1.533 33.233 31.700 0.001 0.000 1.237 63 G N -1.020 107.700 108.800 -0.134 0.000 2.248 63 G HA2 -0.200 3.757 3.960 -0.005 0.000 0.252 63 G HA3 -0.200 3.757 3.960 -0.005 0.000 0.252 63 G C -0.537 174.201 174.900 -0.271 0.000 1.085 63 G CA -0.526 44.496 45.100 -0.130 0.000 0.845 63 G HN 0.282 nan 8.290 nan 0.000 0.494 64 F N -1.164 118.843 119.950 0.095 0.000 2.380 64 F HA 0.670 5.195 4.527 -0.003 0.000 0.321 64 F C 1.602 177.637 175.800 0.392 0.000 1.103 64 F CA -0.795 57.188 58.000 -0.030 0.000 1.067 64 F CB 0.775 39.760 39.000 -0.025 0.000 1.265 64 F HN 0.005 nan 8.300 nan 0.000 0.517 65 F N -0.290 119.909 119.950 0.415 0.000 2.714 65 F HA 0.115 4.637 4.527 -0.008 0.000 0.294 65 F C 0.408 176.398 175.800 0.316 0.000 1.120 65 F CA -0.528 57.691 58.000 0.363 0.000 1.398 65 F CB 0.107 39.222 39.000 0.192 0.000 1.120 65 F HN 0.475 nan 8.300 nan 0.000 0.589 66 N N -1.072 117.689 118.700 0.101 0.000 2.469 66 N HA 0.261 4.998 4.740 -0.005 0.000 0.286 66 N C 0.405 175.351 175.510 -0.939 0.000 1.275 66 N CA -0.942 51.830 53.050 -0.463 0.000 0.790 66 N CB 0.872 39.257 38.487 -0.170 0.000 1.446 66 N HN -0.233 nan 8.380 nan 0.000 0.501 67 R N 0.229 120.124 120.500 -1.009 0.000 2.081 67 R HA -0.055 4.282 4.340 -0.005 0.000 0.235 67 R C 1.057 177.135 176.300 -0.370 0.000 1.131 67 R CA 1.600 57.290 56.100 -0.683 0.000 0.960 67 R CB -0.131 29.939 30.300 -0.383 0.000 0.856 67 R HN 0.647 nan 8.270 nan 0.000 0.436 68 K N -0.130 120.088 120.400 -0.303 0.000 2.002 68 K HA -0.078 4.239 4.320 -0.005 0.000 0.209 68 K C 2.074 178.517 176.600 -0.261 0.000 1.048 68 K CA 1.399 57.541 56.287 -0.242 0.000 0.930 68 K CB -0.244 32.149 32.500 -0.179 0.000 0.714 68 K HN 0.191 nan 8.250 nan 0.000 0.438 69 A N 1.456 124.115 122.820 -0.268 0.000 2.084 69 A HA -0.211 4.105 4.320 -0.005 0.000 0.221 69 A C 2.203 179.326 177.584 -0.768 0.000 1.161 69 A CA 1.979 53.768 52.037 -0.412 0.000 0.653 69 A CB -0.666 18.176 19.000 -0.264 0.000 0.802 69 A HN 0.400 nan 8.150 nan 0.000 0.457 70 A N -0.172 122.383 122.820 -0.442 0.000 1.826 70 A HA -0.115 4.202 4.320 -0.005 0.000 0.214 70 A C 1.807 179.244 177.584 -0.245 0.000 1.212 70 A CA 1.416 53.278 52.037 -0.292 0.000 0.605 70 A CB -0.771 18.247 19.000 0.031 0.000 0.861 70 A HN 0.551 nan 8.150 nan 0.000 0.447 71 E N -0.379 119.719 120.200 -0.170 0.000 2.136 71 E HA -0.297 4.050 4.350 -0.005 0.000 0.208 71 E C 2.279 178.824 176.600 -0.092 0.000 1.035 71 E CA 1.725 58.039 56.400 -0.143 0.000 0.838 71 E CB -0.227 29.196 29.700 -0.462 0.000 0.748 71 E HN 0.536 nan 8.360 nan 0.000 0.459 72 Q N 0.010 119.714 119.800 -0.161 0.000 2.084 72 Q HA -0.147 4.189 4.340 -0.005 0.000 0.202 72 Q C 2.364 178.267 176.000 -0.161 0.000 0.978 72 Q CA 1.331 57.109 55.803 -0.042 0.000 0.844 72 Q CB -0.453 28.294 28.738 0.016 0.000 0.898 72 Q HN 0.191 nan 8.270 nan 0.000 0.426 73 S N 0.347 115.846 115.700 -0.335 0.000 2.368 73 S HA -0.116 4.351 4.470 -0.005 0.000 0.225 73 S C 1.973 176.470 174.600 -0.172 0.000 1.030 73 S CA 1.216 59.230 58.200 -0.311 0.000 0.999 73 S CB -0.046 62.924 63.200 -0.383 0.000 0.844 73 S HN 0.407 nan 8.310 nan 0.000 0.459 74 A N 1.292 124.064 122.820 -0.079 0.000 1.897 74 A HA 0.327 4.644 4.320 -0.005 0.000 0.215 74 A C 2.489 180.038 177.584 -0.058 0.000 1.181 74 A CA 1.667 53.702 52.037 -0.003 0.000 0.620 74 A CB -1.405 17.655 19.000 0.100 0.000 0.821 74 A HN 0.763 nan 8.150 nan 0.000 0.443 75 A N 0.454 123.273 122.820 -0.002 0.000 1.858 75 A HA -0.214 4.103 4.320 -0.005 0.000 0.216 75 A C 1.999 179.471 177.584 -0.187 0.000 1.190 75 A CA 2.007 54.033 52.037 -0.018 0.000 0.617 75 A CB -0.764 18.332 19.000 0.160 0.000 0.827 75 A HN 0.724 nan 8.150 nan 0.000 0.443 76 E N -0.374 119.559 120.200 -0.444 0.000 2.219 76 E HA -0.155 4.192 4.350 -0.005 0.000 0.198 76 E C 1.570 177.900 176.600 -0.451 0.000 0.998 76 E CA 1.627 57.473 56.400 -0.922 0.000 0.818 76 E CB -0.224 28.577 29.700 -1.499 0.000 0.741 76 E HN 0.293 nan 8.360 nan 0.000 0.477 77 V N 0.848 120.589 119.914 -0.290 0.000 2.300 77 V HA -0.117 4.000 4.120 -0.005 0.000 0.241 77 V C 2.444 178.409 176.094 -0.215 0.000 1.034 77 V CA 1.335 63.532 62.300 -0.171 0.000 1.021 77 V CB -0.832 30.953 31.823 -0.063 0.000 0.662 77 V HN 0.528 nan 8.190 nan 0.000 0.458 78 A N 0.534 123.130 122.820 -0.374 0.000 1.887 78 A HA -0.348 3.969 4.320 -0.005 0.000 0.225 78 A C 2.102 179.377 177.584 -0.514 0.000 1.464 78 A CA 2.881 54.428 52.037 -0.817 0.000 0.717 78 A CB -1.177 17.354 19.000 -0.782 0.000 0.848 78 A HN 0.509 nan 8.150 nan 0.000 0.477 79 L N -1.122 119.900 121.223 -0.335 0.000 2.189 79 L HA -0.237 4.099 4.340 -0.005 0.000 0.214 79 L C 2.797 179.585 176.870 -0.138 0.000 1.097 79 L CA 1.546 56.260 54.840 -0.211 0.000 0.764 79 L CB -0.565 41.446 42.059 -0.079 0.000 0.900 79 L HN 0.329 nan 8.230 nan 0.000 0.436 80 R N 0.170 120.591 120.500 -0.131 0.000 2.083 80 R HA -0.200 4.137 4.340 -0.005 0.000 0.237 80 R C 2.137 178.410 176.300 -0.044 0.000 1.137 80 R CA 1.632 57.689 56.100 -0.072 0.000 0.951 80 R CB -0.322 29.937 30.300 -0.067 0.000 0.851 80 R HN 0.404 nan 8.270 nan 0.000 0.434 81 E N 0.271 120.449 120.200 -0.037 0.000 2.435 81 E HA 0.036 4.382 4.350 -0.005 0.000 0.195 81 E C 1.893 178.481 176.600 -0.020 0.000 1.029 81 E CA 0.083 56.496 56.400 0.022 0.000 0.865 81 E CB 0.165 29.963 29.700 0.165 0.000 0.833 81 E HN 0.203 nan 8.360 nan 0.000 0.510 82 L N -0.383 120.774 121.223 -0.109 0.000 2.095 82 L HA 0.014 4.351 4.340 -0.005 0.000 0.204 82 L C 2.331 179.177 176.870 -0.041 0.000 1.080 82 L CA 0.785 55.536 54.840 -0.148 0.000 0.759 82 L CB -0.345 41.484 42.059 -0.383 0.000 0.914 82 L HN 0.182 nan 8.230 nan 0.000 0.439 83 A N -0.037 122.772 122.820 -0.020 0.000 2.148 83 A HA -0.166 4.151 4.320 -0.005 0.000 0.222 83 A C 1.257 178.854 177.584 0.022 0.000 1.161 83 A CA 1.313 53.363 52.037 0.021 0.000 0.662 83 A CB -0.429 18.582 19.000 0.019 0.000 0.799 83 A HN 0.328 nan 8.150 nan 0.000 0.466 84 K N 0.000 120.406 120.400 0.011 0.000 0.000 84 K HA 0.000 4.317 4.320 -0.005 0.000 0.000 84 K CA 0.000 56.295 56.287 0.014 0.000 0.000 84 K CB 0.000 32.506 32.500 0.011 0.000 0.000 84 K HN 0.000 nan 8.250 nan 0.000 0.000