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 1q82_1_1 DATA FIRST_RESID 10 DATA SEQUENCE RTGRFGPRYG LKIRVRVADV EIKHKKKHKC PVCGFKKLKR AGTGIWMCGH DATA SEQUENCE CGYKIAGGCY QPETVAGKAV MKA 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 10 R HA 0.000 nan 4.340 nan 0.000 0.000 10 R C 0.000 176.195 176.300 -0.175 0.000 0.000 10 R CA 0.000 56.054 56.100 -0.077 0.000 0.000 10 R CB 0.000 30.278 30.300 -0.037 0.000 0.000 11 T N -0.133 114.332 114.554 -0.149 0.000 3.051 11 T HA 0.035 4.385 4.350 -0.000 0.000 0.269 11 T C 1.518 176.109 174.700 -0.181 0.000 1.127 11 T CA 1.475 63.443 62.100 -0.220 0.000 1.107 11 T CB -0.805 68.088 68.868 0.041 0.000 0.898 11 T HN 0.571 nan 8.240 nan 0.000 0.517 12 G N 2.033 110.769 108.800 -0.106 0.000 2.479 12 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.220 12 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.220 12 G C 1.541 176.409 174.900 -0.054 0.000 1.115 12 G CA 0.730 45.802 45.100 -0.047 0.000 0.757 12 G HN 0.647 nan 8.290 nan 0.000 0.560 13 R N -0.691 119.716 120.500 -0.155 0.000 2.285 13 R HA 0.157 4.497 4.340 -0.000 0.000 0.213 13 R C 1.645 177.971 176.300 0.043 0.000 1.068 13 R CA 0.662 56.699 56.100 -0.105 0.000 1.004 13 R CB -0.560 29.632 30.300 -0.181 0.000 0.873 13 R HN 0.418 nan 8.270 nan 0.000 0.467 14 F N 1.664 121.671 119.950 0.094 0.000 2.780 14 F HA 0.179 4.706 4.527 0.000 0.000 0.299 14 F C 1.772 177.546 175.800 -0.044 0.000 1.146 14 F CA -0.032 58.048 58.000 0.133 0.000 1.428 14 F CB 0.208 39.381 39.000 0.288 0.000 1.115 14 F HN 0.367 nan 8.300 nan 0.000 0.583 15 G N 2.099 110.978 108.800 0.131 0.000 2.574 15 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.282 15 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.282 15 G C -1.827 173.075 174.900 0.004 0.000 1.257 15 G CA -0.021 45.099 45.100 0.034 0.000 0.956 15 G HN 0.190 nan 8.290 nan 0.000 0.560 16 P HA 0.224 nan 4.420 nan 0.000 0.254 16 P C 0.406 177.622 177.300 -0.140 0.000 1.494 16 P CA 0.078 63.142 63.100 -0.061 0.000 0.961 16 P CB 0.110 31.782 31.700 -0.048 0.000 1.493 17 R N -0.898 119.430 120.500 -0.287 0.000 2.573 17 R HA 0.403 4.743 4.340 -0.000 0.000 0.272 17 R C 0.386 176.340 176.300 -0.576 0.000 1.009 17 R CA -0.524 55.201 56.100 -0.624 0.000 1.059 17 R CB 0.473 30.007 30.300 -1.277 0.000 1.112 17 R HN 0.047 nan 8.270 nan 0.000 0.517 18 Y N -1.147 119.097 120.300 -0.093 0.000 3.296 18 Y HA -0.342 4.208 4.550 -0.000 0.000 0.436 18 Y C 0.887 176.742 175.900 -0.076 0.000 1.303 18 Y CA 0.597 58.615 58.100 -0.136 0.000 2.243 18 Y CB -1.500 36.786 38.460 -0.290 0.000 0.885 18 Y HN 1.007 nan 8.280 nan 0.000 0.475 19 G N -0.223 108.624 108.800 0.080 0.000 2.592 19 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.684 19 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.684 19 G C 0.158 175.098 174.900 0.067 0.000 1.291 19 G CA -0.412 44.719 45.100 0.052 0.000 0.891 19 G HN 0.289 nan 8.290 nan 0.000 0.544 20 L N 0.086 121.337 121.223 0.047 0.000 1.948 20 L HA -0.056 4.284 4.340 -0.000 0.000 0.212 20 L C 3.139 180.038 176.870 0.048 0.000 1.074 20 L CA 2.300 57.168 54.840 0.047 0.000 0.753 20 L CB -0.534 41.543 42.059 0.030 0.000 0.888 20 L HN 0.746 nan 8.230 nan 0.000 0.432 21 K N -0.043 120.377 120.400 0.032 0.000 2.074 21 K HA -0.210 4.110 4.320 -0.000 0.000 0.209 21 K C 2.037 178.653 176.600 0.026 0.000 1.048 21 K CA 1.491 57.792 56.287 0.024 0.000 0.926 21 K CB -0.272 32.234 32.500 0.011 0.000 0.713 21 K HN 0.238 nan 8.250 nan 0.000 0.444 22 I N 1.379 121.965 120.570 0.027 0.000 2.091 22 I HA -0.354 3.816 4.170 -0.000 0.000 0.239 22 I C 2.594 178.750 176.117 0.065 0.000 1.061 22 I CA 1.660 62.965 61.300 0.008 0.000 1.317 22 I CB -0.193 37.791 38.000 -0.026 0.000 1.031 22 I HN 0.245 nan 8.210 nan 0.000 0.401 23 R N -0.046 120.542 120.500 0.147 0.000 2.236 23 R HA -0.005 4.335 4.340 -0.000 0.000 0.208 23 R C 1.839 178.234 176.300 0.158 0.000 1.036 23 R CA 0.710 56.975 56.100 0.276 0.000 1.001 23 R CB -0.576 29.976 30.300 0.421 0.000 0.896 23 R HN 0.168 nan 8.270 nan 0.000 0.464 24 V N 1.510 121.481 119.914 0.094 0.000 2.548 24 V HA -0.068 4.052 4.120 -0.000 0.000 0.249 24 V C 2.262 178.379 176.094 0.038 0.000 1.055 24 V CA 1.531 63.865 62.300 0.057 0.000 1.065 24 V CB -0.375 31.472 31.823 0.040 0.000 0.681 24 V HN 0.344 nan 8.190 nan 0.000 0.462 25 R N -0.966 119.552 120.500 0.030 0.000 2.200 25 R HA 0.009 4.349 4.340 -0.000 0.000 0.208 25 R C 2.073 178.360 176.300 -0.021 0.000 1.033 25 R CA 0.652 56.750 56.100 -0.003 0.000 1.000 25 R CB -0.063 30.224 30.300 -0.021 0.000 0.906 25 R HN 0.369 nan 8.270 nan 0.000 0.462 26 V N 0.603 120.534 119.914 0.027 0.000 2.407 26 V HA -0.115 4.005 4.120 -0.000 0.000 0.245 26 V C 2.326 178.425 176.094 0.008 0.000 1.041 26 V CA 1.831 64.149 62.300 0.030 0.000 1.040 26 V CB -0.245 31.701 31.823 0.203 0.000 0.671 26 V HN 0.326 nan 8.190 nan 0.000 0.455 27 A N -0.049 122.787 122.820 0.026 0.000 1.873 27 A HA -0.226 4.094 4.320 -0.000 0.000 0.215 27 A C 1.966 179.564 177.584 0.023 0.000 1.186 27 A CA 2.008 54.054 52.037 0.016 0.000 0.616 27 A CB -0.646 18.366 19.000 0.021 0.000 0.823 27 A HN 0.509 nan 8.150 nan 0.000 0.442 28 D N -0.218 120.193 120.400 0.019 0.000 2.087 28 D HA -0.129 4.511 4.640 -0.000 0.000 0.192 28 D C 2.086 178.403 176.300 0.028 0.000 0.993 28 D CA 1.638 55.650 54.000 0.021 0.000 0.828 28 D CB -0.589 40.217 40.800 0.011 0.000 0.968 28 D HN 0.160 nan 8.370 nan 0.000 0.448 29 V N 1.047 120.951 119.914 -0.017 0.000 2.287 29 V HA -0.220 3.901 4.120 -0.000 0.000 0.248 29 V C 2.132 178.255 176.094 0.049 0.000 1.053 29 V CA 1.801 64.068 62.300 -0.054 0.000 1.027 29 V CB -0.438 31.220 31.823 -0.276 0.000 0.646 29 V HN 0.261 nan 8.190 nan 0.000 0.447 30 E N -0.627 119.604 120.200 0.053 0.000 2.285 30 E HA -0.066 4.284 4.350 -0.000 0.000 0.194 30 E C 2.098 178.827 176.600 0.213 0.000 0.997 30 E CA 0.840 57.358 56.400 0.197 0.000 0.845 30 E CB 0.005 29.780 29.700 0.126 0.000 0.782 30 E HN 0.649 nan 8.360 nan 0.000 0.491 31 I N 1.049 121.697 120.570 0.130 0.000 2.286 31 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 31 I C 2.209 178.404 176.117 0.131 0.000 1.104 31 I CA 1.110 62.470 61.300 0.100 0.000 1.397 31 I CB 0.171 38.205 38.000 0.057 0.000 1.072 31 I HN -0.081 nan 8.210 nan 0.000 0.417 32 K N -0.291 120.210 120.400 0.168 0.000 2.057 32 K HA -0.247 4.073 4.320 -0.000 0.000 0.206 32 K C 2.171 178.993 176.600 0.370 0.000 1.050 32 K CA 1.427 57.839 56.287 0.210 0.000 0.935 32 K CB -0.337 32.272 32.500 0.180 0.000 0.715 32 K HN 0.389 nan 8.250 nan 0.000 0.439 33 H N 1.509 120.749 119.070 0.283 0.000 2.319 33 H HA -0.082 4.474 4.556 0.000 0.000 0.297 33 H C 0.998 176.605 175.328 0.465 0.000 1.097 33 H CA 1.911 58.212 56.048 0.422 0.000 1.285 33 H CB 0.190 30.143 29.762 0.318 0.000 1.368 33 H HN 0.008 nan 8.280 nan 0.000 0.495 34 K N 0.367 120.910 120.400 0.238 0.000 2.417 34 K HA 0.094 4.414 4.320 -0.000 0.000 0.196 34 K C 0.279 176.856 176.600 -0.039 0.000 1.023 34 K CA -0.095 56.234 56.287 0.070 0.000 1.122 34 K CB 0.571 33.100 32.500 0.048 0.000 0.850 34 K HN 0.189 nan 8.250 nan 0.000 0.521 35 K N 1.658 121.984 120.400 -0.123 0.000 2.319 35 K HA 0.085 4.405 4.320 -0.000 0.000 0.265 35 K C -0.194 175.989 176.600 -0.695 0.000 1.000 35 K CA 0.041 56.133 56.287 -0.325 0.000 0.943 35 K CB 0.545 32.924 32.500 -0.202 0.000 0.950 35 K HN -0.053 nan 8.250 nan 0.000 0.485 36 K N 2.852 123.025 120.400 -0.378 0.000 2.416 36 K HA 0.037 4.357 4.320 -0.000 0.000 0.283 36 K C -0.319 176.087 176.600 -0.324 0.000 1.037 36 K CA 0.108 56.231 56.287 -0.273 0.000 0.995 36 K CB 0.284 32.710 32.500 -0.123 0.000 0.938 36 K HN 0.424 nan 8.250 nan 0.000 0.475 37 H N 2.236 121.319 119.070 0.022 0.000 2.492 37 H HA 0.216 4.772 4.556 0.000 0.000 0.345 37 H C -0.424 174.907 175.328 0.005 0.000 1.136 37 H CA -0.746 55.294 56.048 -0.013 0.000 1.202 37 H CB 1.407 31.140 29.762 -0.049 0.000 1.524 37 H HN 0.298 nan 8.280 nan 0.000 0.506 38 K N 1.656 122.118 120.400 0.104 0.000 2.284 38 K HA 0.168 4.488 4.320 -0.000 0.000 0.287 38 K C 0.068 176.717 176.600 0.083 0.000 1.081 38 K CA -0.272 56.050 56.287 0.059 0.000 0.910 38 K CB 0.751 33.259 32.500 0.013 0.000 1.088 38 K HN 0.407 nan 8.250 nan 0.000 0.478 39 C N 4.794 124.171 119.300 0.128 0.000 2.657 39 C HA 0.061 4.521 4.460 -0.000 0.000 0.420 39 C C -0.810 174.243 174.990 0.106 0.000 1.323 39 C CA -1.500 57.612 59.018 0.156 0.000 1.894 39 C CB 0.120 27.990 27.740 0.218 0.000 2.681 39 C HN 0.732 nan 8.230 nan 0.000 0.613 40 P HA -0.084 nan 4.420 nan 0.000 0.215 40 P C 1.589 178.848 177.300 -0.069 0.000 1.157 40 P CA 1.072 64.205 63.100 0.055 0.000 0.859 40 P CB 0.048 31.848 31.700 0.167 0.000 0.786 41 V N 0.043 119.817 119.914 -0.234 0.000 2.221 41 V HA -0.193 3.927 4.120 -0.000 0.000 0.240 41 V C 2.024 178.056 176.094 -0.103 0.000 1.041 41 V CA 1.825 63.926 62.300 -0.331 0.000 0.991 41 V CB -1.033 30.409 31.823 -0.636 0.000 0.634 41 V HN 0.272 nan 8.190 nan 0.000 0.450 42 C N 0.314 119.611 119.300 -0.006 0.000 2.694 42 C HA 0.579 5.039 4.460 -0.000 0.000 0.324 42 C C 2.011 177.065 174.990 0.106 0.000 1.813 42 C CA 0.117 59.188 59.018 0.089 0.000 2.009 42 C CB 0.412 28.275 27.740 0.205 0.000 1.939 42 C HN 0.639 nan 8.230 nan 0.000 0.551 43 G N -0.997 107.897 108.800 0.156 0.000 3.192 43 G HA2 0.256 4.216 3.960 -0.000 0.000 0.239 43 G HA3 0.256 4.216 3.960 -0.000 0.000 0.239 43 G C 0.153 175.109 174.900 0.093 0.000 1.084 43 G CA -0.112 45.047 45.100 0.098 0.000 0.784 43 G HN 0.555 nan 8.290 nan 0.000 0.540 44 F N 1.642 121.585 119.950 -0.012 0.000 2.563 44 F HA 0.223 4.750 4.527 -0.000 0.000 0.363 44 F C 1.246 177.049 175.800 0.005 0.000 1.123 44 F CA 0.183 58.156 58.000 -0.046 0.000 1.307 44 F CB 0.989 39.894 39.000 -0.159 0.000 1.115 44 F HN -0.120 nan 8.300 nan 0.000 0.592 45 K N 4.386 124.755 120.400 -0.052 0.000 3.006 45 K HA 0.110 4.430 4.320 -0.000 0.000 0.262 45 K C -0.138 176.515 176.600 0.089 0.000 1.289 45 K CA 0.119 56.407 56.287 0.001 0.000 1.245 45 K CB -0.106 32.337 32.500 -0.094 0.000 1.614 45 K HN 0.517 nan 8.250 nan 0.000 0.322 46 K N 1.459 121.971 120.400 0.187 0.000 2.896 46 K HA 0.241 4.561 4.320 -0.000 0.000 0.210 46 K C -0.481 176.246 176.600 0.211 0.000 1.116 46 K CA -0.186 56.223 56.287 0.203 0.000 1.050 46 K CB 0.603 33.264 32.500 0.267 0.000 0.812 46 K HN 0.144 nan 8.250 nan 0.000 0.462 47 L N 1.742 123.102 121.223 0.228 0.000 2.282 47 L HA 0.406 4.746 4.340 -0.000 0.000 0.288 47 L C -0.084 177.013 176.870 0.378 0.000 1.033 47 L CA -0.469 54.547 54.840 0.293 0.000 0.807 47 L CB 0.982 43.214 42.059 0.288 0.000 1.209 47 L HN 0.020 nan 8.230 nan 0.000 0.423 48 K N 3.104 123.711 120.400 0.344 0.000 2.385 48 K HA 0.437 4.757 4.320 -0.000 0.000 0.248 48 K C -0.674 176.046 176.600 0.199 0.000 0.955 48 K CA -1.058 55.408 56.287 0.299 0.000 0.816 48 K CB 2.855 35.430 32.500 0.125 0.000 1.250 48 K HN 0.444 nan 8.250 nan 0.000 0.434 49 R N 1.067 121.516 120.500 -0.086 0.000 2.489 49 R HA 0.086 4.426 4.340 -0.000 0.000 0.287 49 R C 0.309 176.359 176.300 -0.417 0.000 1.053 49 R CA 0.374 56.017 56.100 -0.760 0.000 1.036 49 R CB 0.895 30.558 30.300 -1.061 0.000 0.966 49 R HN 0.878 nan 8.270 nan 0.000 0.432 50 A N 3.254 125.824 122.820 -0.418 0.000 2.095 50 A HA 0.282 4.602 4.320 -0.000 0.000 0.212 50 A C 0.777 178.226 177.584 -0.225 0.000 1.162 50 A CA 1.032 52.929 52.037 -0.233 0.000 0.753 50 A CB 0.414 19.313 19.000 -0.168 0.000 0.840 50 A HN 0.845 nan 8.150 nan 0.000 0.468 51 G N -1.979 106.633 108.800 -0.314 0.000 2.356 51 G HA2 0.361 4.321 3.960 -0.000 0.000 0.281 51 G HA3 0.361 4.321 3.960 -0.000 0.000 0.281 51 G C -0.917 173.817 174.900 -0.277 0.000 1.246 51 G CA 0.057 45.024 45.100 -0.222 0.000 0.889 51 G HN 0.037 nan 8.290 nan 0.000 0.486 52 T N 1.512 115.951 114.554 -0.191 0.000 2.759 52 T HA 0.404 4.754 4.350 -0.000 0.000 0.273 52 T C 1.533 176.107 174.700 -0.210 0.000 0.938 52 T CA 1.975 63.952 62.100 -0.206 0.000 1.197 52 T CB -0.078 68.706 68.868 -0.140 0.000 0.887 52 T HN 2.275 nan 8.240 nan 0.000 0.540 53 G N 3.762 112.416 108.800 -0.245 0.000 2.162 53 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.260 53 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.260 53 G C 0.149 174.984 174.900 -0.107 0.000 0.976 53 G CA -0.260 44.792 45.100 -0.080 0.000 0.655 53 G HN 0.704 nan 8.290 nan 0.000 0.533 54 I N -0.384 119.957 120.570 -0.382 0.000 2.377 54 I HA 0.628 4.798 4.170 -0.000 0.000 0.293 54 I C -0.219 175.519 176.117 -0.630 0.000 0.987 54 I CA -0.964 60.150 61.300 -0.309 0.000 1.185 54 I CB 1.011 38.882 38.000 -0.215 0.000 1.341 54 I HN 0.093 nan 8.210 nan 0.000 0.455 55 W N 6.725 127.981 121.300 -0.072 0.000 2.936 55 W HA 0.728 5.388 4.660 -0.000 0.000 0.338 55 W C -0.373 176.107 176.519 -0.065 0.000 1.121 55 W CA -0.526 56.786 57.345 -0.054 0.000 1.209 55 W CB 1.553 30.982 29.460 -0.053 0.000 1.420 55 W HN 0.205 nan 8.180 nan 0.000 0.516 56 M N 2.387 122.096 119.600 0.181 0.000 2.531 56 M HA 0.592 5.072 4.480 -0.000 0.000 0.286 56 M C -1.625 174.777 176.300 0.171 0.000 1.232 56 M CA -0.546 54.821 55.300 0.111 0.000 0.877 56 M CB 1.886 34.512 32.600 0.044 0.000 1.726 56 M HN 0.616 nan 8.290 nan 0.000 0.463 57 C N 2.390 121.799 119.300 0.182 0.000 2.281 57 C HA 0.632 5.092 4.460 -0.000 0.000 0.325 57 C C 1.585 176.669 174.990 0.157 0.000 1.282 57 C CA 0.026 59.167 59.018 0.205 0.000 1.640 57 C CB 0.202 28.097 27.740 0.258 0.000 2.288 57 C HN 1.080 nan 8.230 nan 0.000 0.507 58 G N 2.518 111.407 108.800 0.147 0.000 2.470 58 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.220 58 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.220 58 G C 1.299 176.266 174.900 0.112 0.000 1.121 58 G CA 1.433 46.598 45.100 0.108 0.000 0.766 58 G HN 0.954 nan 8.290 nan 0.000 0.553 59 H N 0.154 119.257 119.070 0.054 0.000 2.261 59 H HA -0.091 4.465 4.556 -0.000 0.000 0.301 59 H C 2.470 177.790 175.328 -0.013 0.000 1.067 59 H CA 1.929 57.973 56.048 -0.007 0.000 1.297 59 H CB -0.584 29.156 29.762 -0.036 0.000 1.377 59 H HN 0.274 nan 8.280 nan 0.000 0.492 60 C N -0.158 119.051 119.300 -0.151 0.000 2.926 60 C HA 0.508 4.968 4.460 -0.000 0.000 0.272 60 C C 1.881 176.863 174.990 -0.013 0.000 1.249 60 C CA 0.686 59.601 59.018 -0.171 0.000 1.691 60 C CB -0.447 27.233 27.740 -0.101 0.000 1.983 60 C HN 0.905 nan 8.230 nan 0.000 0.615 61 G N 0.119 108.951 108.800 0.052 0.000 2.179 61 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.260 61 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.260 61 G C -0.076 174.902 174.900 0.130 0.000 0.977 61 G CA 0.368 45.511 45.100 0.072 0.000 0.641 61 G HN 0.929 nan 8.290 nan 0.000 0.533 62 Y N 1.749 122.069 120.300 0.032 0.000 2.802 62 Y HA 0.377 4.927 4.550 0.000 0.000 0.333 62 Y C 0.751 176.689 175.900 0.064 0.000 1.244 62 Y CA 0.386 58.513 58.100 0.044 0.000 1.558 62 Y CB 0.385 38.878 38.460 0.055 0.000 1.233 62 Y HN 0.215 nan 8.280 nan 0.000 0.547 63 K N 8.154 128.342 120.400 -0.353 0.000 2.293 63 K HA 0.502 4.822 4.320 -0.000 0.000 0.267 63 K C -1.141 175.135 176.600 -0.539 0.000 1.010 63 K CA -0.561 55.545 56.287 -0.301 0.000 0.875 63 K CB 0.399 32.809 32.500 -0.150 0.000 1.106 63 K HN 0.748 nan 8.250 nan 0.000 0.450 64 I N 0.518 120.885 120.570 -0.338 0.000 2.797 64 I HA 0.615 4.785 4.170 -0.000 0.000 0.307 64 I C -0.447 175.679 176.117 0.015 0.000 1.033 64 I CA -1.444 59.717 61.300 -0.232 0.000 1.071 64 I CB 2.090 40.013 38.000 -0.129 0.000 1.255 64 I HN 0.440 nan 8.210 nan 0.000 0.445 65 A N 2.450 125.284 122.820 0.023 0.000 2.274 65 A HA 0.864 5.184 4.320 -0.000 0.000 0.309 65 A C 0.090 177.749 177.584 0.126 0.000 1.226 65 A CA -0.005 52.080 52.037 0.080 0.000 0.853 65 A CB 0.371 19.387 19.000 0.027 0.000 1.146 65 A HN 1.081 nan 8.150 nan 0.000 0.518 66 G N 0.786 109.736 108.800 0.249 0.000 2.911 66 G HA2 0.636 4.596 3.960 -0.000 0.000 0.299 66 G HA3 0.636 4.596 3.960 -0.000 0.000 0.299 66 G C 0.275 175.294 174.900 0.198 0.000 1.283 66 G CA -0.029 45.146 45.100 0.126 0.000 0.805 66 G HN 1.152 nan 8.290 nan 0.000 0.548 67 G N -1.578 107.290 108.800 0.113 0.000 2.647 67 G HA2 0.297 4.257 3.960 -0.000 0.000 0.271 67 G HA3 0.297 4.257 3.960 -0.000 0.000 0.271 67 G C 0.992 176.018 174.900 0.209 0.000 1.300 67 G CA 0.518 45.690 45.100 0.120 0.000 0.997 67 G HN 0.699 nan 8.290 nan 0.000 0.533 68 C N -1.941 117.336 119.300 -0.039 0.000 2.485 68 C HA 0.198 4.658 4.460 -0.000 0.000 0.278 68 C C 1.558 176.248 174.990 -0.501 0.000 1.356 68 C CA 0.448 59.214 59.018 -0.420 0.000 1.747 68 C CB -0.993 26.220 27.740 -0.879 0.000 2.001 68 C HN 0.617 nan 8.230 nan 0.000 0.501 69 Y N -0.385 120.102 120.300 0.312 0.000 2.563 69 Y HA 0.340 4.890 4.550 -0.000 0.000 0.250 69 Y C 0.406 176.700 175.900 0.657 0.000 1.126 69 Y CA -0.249 58.071 58.100 0.365 0.000 1.231 69 Y CB -0.038 38.368 38.460 -0.090 0.000 1.288 69 Y HN 0.310 nan 8.280 nan 0.000 0.537 70 Q N 0.940 121.031 119.800 0.485 0.000 2.340 70 Q HA 0.268 4.608 4.340 -0.000 0.000 0.276 70 Q C -2.392 173.195 176.000 -0.689 0.000 1.048 70 Q CA -2.249 53.457 55.803 -0.162 0.000 0.832 70 Q CB 2.755 31.450 28.738 -0.072 0.000 1.373 70 Q HN -0.212 nan 8.270 nan 0.000 0.409 71 P HA -0.149 nan 4.420 nan 0.000 0.219 71 P C -0.537 176.396 177.300 -0.611 0.000 1.150 71 P CA 1.192 63.364 63.100 -1.546 0.000 0.814 71 P CB 0.635 31.500 31.700 -1.392 0.000 0.787 72 E N -0.280 119.670 120.200 -0.416 0.000 2.222 72 E HA 0.366 4.716 4.350 -0.000 0.000 0.267 72 E C -0.195 176.331 176.600 -0.124 0.000 0.884 72 E CA -0.605 55.673 56.400 -0.203 0.000 0.764 72 E CB 1.948 31.554 29.700 -0.156 0.000 1.169 72 E HN -0.006 nan 8.360 nan 0.000 0.413 73 T N -2.016 112.499 114.554 -0.066 0.000 2.940 73 T HA 0.237 4.587 4.350 -0.000 0.000 0.288 73 T C 1.211 175.900 174.700 -0.018 0.000 1.033 73 T CA -0.800 61.285 62.100 -0.025 0.000 1.033 73 T CB 1.362 70.229 68.868 -0.002 0.000 1.079 73 T HN 0.134 nan 8.240 nan 0.000 0.496 74 V N 1.578 121.489 119.914 -0.005 0.000 2.380 74 V HA -0.172 3.948 4.120 -0.000 0.000 0.251 74 V C 3.008 179.100 176.094 -0.003 0.000 1.063 74 V CA 2.455 64.753 62.300 -0.003 0.000 1.055 74 V CB -1.559 30.267 31.823 0.004 0.000 0.657 74 V HN 1.070 nan 8.190 nan 0.000 0.455 75 A N 0.348 123.168 122.820 0.000 0.000 1.970 75 A HA 0.075 4.395 4.320 -0.000 0.000 0.216 75 A C 2.389 179.972 177.584 -0.003 0.000 1.170 75 A CA 1.397 53.434 52.037 0.001 0.000 0.645 75 A CB -0.931 18.072 19.000 0.005 0.000 0.816 75 A HN 0.520 nan 8.150 nan 0.000 0.447 76 G N -0.081 108.715 108.800 -0.008 0.000 2.448 76 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.219 76 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.219 76 G C 1.624 176.517 174.900 -0.012 0.000 1.127 76 G CA 1.031 46.125 45.100 -0.011 0.000 0.766 76 G HN 0.584 nan 8.290 nan 0.000 0.552 77 K N 0.439 120.831 120.400 -0.014 0.000 2.076 77 K HA 0.222 4.542 4.320 -0.000 0.000 0.204 77 K C 2.898 179.494 176.600 -0.007 0.000 1.051 77 K CA 0.698 56.978 56.287 -0.013 0.000 0.949 77 K CB -0.131 32.360 32.500 -0.016 0.000 0.726 77 K HN 0.207 nan 8.250 nan 0.000 0.443 78 A N 1.364 124.181 122.820 -0.005 0.000 2.024 78 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 78 A C 2.327 179.910 177.584 -0.001 0.000 1.164 78 A CA 1.376 53.411 52.037 -0.002 0.000 0.643 78 A CB -0.696 18.303 19.000 -0.000 0.000 0.806 78 A HN 0.062 nan 8.150 nan 0.000 0.451 79 V N -0.013 119.901 119.914 -0.000 0.000 2.295 79 V HA -0.347 3.773 4.120 -0.000 0.000 0.246 79 V C 2.610 178.705 176.094 0.002 0.000 1.049 79 V CA 2.213 64.514 62.300 0.002 0.000 1.024 79 V CB -0.821 31.004 31.823 0.003 0.000 0.648 79 V HN 0.600 nan 8.190 nan 0.000 0.447 80 M N -0.255 119.346 119.600 0.001 0.000 2.088 80 M HA -0.278 4.202 4.480 -0.000 0.000 0.256 80 M C 2.165 178.465 176.300 0.001 0.000 1.071 80 M CA 2.148 57.449 55.300 0.001 0.000 1.097 80 M CB -0.698 31.901 32.600 -0.001 0.000 1.315 80 M HN 0.313 nan 8.290 nan 0.000 0.406 81 K N 0.805 121.205 120.400 -0.000 0.000 1.968 81 K HA 0.008 4.328 4.320 -0.000 0.000 0.222 81 K C 1.277 177.878 176.600 0.001 0.000 1.043 81 K CA 0.937 57.224 56.287 -0.000 0.000 0.991 81 K CB -0.823 31.677 32.500 -0.001 0.000 0.744 81 K HN 0.317 nan 8.250 nan 0.000 0.445 82 A N 0.000 122.821 122.820 0.001 0.000 2.254 82 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 82 A CA 0.000 52.038 52.037 0.002 0.000 0.836 82 A CB 0.000 19.001 19.000 0.002 0.000 0.831 82 A HN 0.000 nan 8.150 nan 0.000 0.486