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 1kd1_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 0.000 176.210 176.300 -0.149 0.000 0.000 10 R CA 0.000 56.061 56.100 -0.064 0.000 0.000 10 R CB 0.000 30.285 30.300 -0.024 0.000 0.000 11 T N -0.173 114.314 114.554 -0.112 0.000 2.977 11 T HA -0.013 4.337 4.350 -0.000 0.000 0.271 11 T C 1.540 176.170 174.700 -0.117 0.000 1.105 11 T CA 1.741 63.756 62.100 -0.141 0.000 1.116 11 T CB -0.859 68.076 68.868 0.111 0.000 0.878 11 T HN 0.579 nan 8.240 nan 0.000 0.509 12 G N 1.852 110.608 108.800 -0.073 0.000 2.501 12 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.220 12 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.220 12 G C 1.525 176.401 174.900 -0.040 0.000 1.114 12 G CA 0.701 45.784 45.100 -0.028 0.000 0.757 12 G HN 0.655 nan 8.290 nan 0.000 0.559 13 R N -0.724 119.692 120.500 -0.141 0.000 2.285 13 R HA 0.157 4.497 4.340 -0.000 0.000 0.213 13 R C 1.626 177.943 176.300 0.029 0.000 1.068 13 R CA 0.629 56.663 56.100 -0.110 0.000 1.004 13 R CB -0.552 29.626 30.300 -0.204 0.000 0.873 13 R HN 0.412 nan 8.270 nan 0.000 0.467 14 F N 1.656 121.655 119.950 0.083 0.000 2.780 14 F HA 0.174 4.701 4.527 0.000 0.000 0.299 14 F C 1.796 177.561 175.800 -0.059 0.000 1.146 14 F CA -0.015 58.050 58.000 0.109 0.000 1.428 14 F CB 0.226 39.373 39.000 0.244 0.000 1.115 14 F HN 0.371 nan 8.300 nan 0.000 0.583 15 G N 2.065 110.937 108.800 0.120 0.000 2.582 15 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.288 15 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.288 15 G C -1.846 173.050 174.900 -0.007 0.000 1.247 15 G CA 0.022 45.138 45.100 0.026 0.000 0.972 15 G HN 0.193 nan 8.290 nan 0.000 0.557 16 P HA 0.270 nan 4.420 nan 0.000 0.254 16 P C 0.326 177.530 177.300 -0.159 0.000 1.620 16 P CA -0.023 63.034 63.100 -0.072 0.000 1.050 16 P CB 0.118 31.786 31.700 -0.054 0.000 1.539 17 R N -0.901 119.411 120.500 -0.313 0.000 2.596 17 R HA 0.430 4.770 4.340 -0.000 0.000 0.267 17 R C 0.369 176.292 176.300 -0.630 0.000 1.026 17 R CA -0.571 55.129 56.100 -0.667 0.000 1.087 17 R CB 0.498 29.996 30.300 -1.337 0.000 1.132 17 R HN 0.028 nan 8.270 nan 0.000 0.531 18 Y N -1.131 119.109 120.300 -0.099 0.000 3.296 18 Y HA -0.339 4.211 4.550 -0.000 0.000 0.436 18 Y C 0.872 176.723 175.900 -0.083 0.000 1.303 18 Y CA 0.632 58.648 58.100 -0.139 0.000 2.243 18 Y CB -1.517 36.767 38.460 -0.293 0.000 0.885 18 Y HN 1.013 nan 8.280 nan 0.000 0.475 19 G N -0.184 108.651 108.800 0.059 0.000 2.612 19 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.686 19 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.686 19 G C 0.189 175.122 174.900 0.055 0.000 1.274 19 G CA -0.433 44.690 45.100 0.039 0.000 0.849 19 G HN 0.307 nan 8.290 nan 0.000 0.595 20 L N 0.258 121.504 121.223 0.038 0.000 1.944 20 L HA -0.148 4.192 4.340 -0.000 0.000 0.218 20 L C 3.166 180.062 176.870 0.043 0.000 1.075 20 L CA 2.529 57.393 54.840 0.040 0.000 0.767 20 L CB -0.544 41.531 42.059 0.026 0.000 0.890 20 L HN 0.780 nan 8.230 nan 0.000 0.434 21 K N -0.084 120.333 120.400 0.028 0.000 2.044 21 K HA -0.223 4.097 4.320 -0.000 0.000 0.210 21 K C 2.025 178.639 176.600 0.022 0.000 1.049 21 K CA 1.600 57.900 56.287 0.021 0.000 0.927 21 K CB -0.324 32.182 32.500 0.009 0.000 0.713 21 K HN 0.249 nan 8.250 nan 0.000 0.443 22 I N 1.350 121.932 120.570 0.021 0.000 2.091 22 I HA -0.358 3.812 4.170 -0.000 0.000 0.239 22 I C 2.640 178.788 176.117 0.053 0.000 1.061 22 I CA 1.668 62.970 61.300 0.003 0.000 1.317 22 I CB -0.239 37.743 38.000 -0.031 0.000 1.031 22 I HN 0.259 nan 8.210 nan 0.000 0.401 23 R N 0.057 120.635 120.500 0.129 0.000 2.153 23 R HA -0.020 4.320 4.340 -0.000 0.000 0.218 23 R C 1.972 178.366 176.300 0.156 0.000 1.072 23 R CA 0.814 57.068 56.100 0.257 0.000 0.990 23 R CB -0.774 29.753 30.300 0.378 0.000 0.889 23 R HN 0.154 nan 8.270 nan 0.000 0.452 24 V N 1.809 121.779 119.914 0.093 0.000 2.427 24 V HA -0.147 3.973 4.120 -0.000 0.000 0.248 24 V C 2.420 178.538 176.094 0.041 0.000 1.051 24 V CA 1.771 64.106 62.300 0.059 0.000 1.048 24 V CB -0.441 31.406 31.823 0.040 0.000 0.666 24 V HN 0.358 nan 8.190 nan 0.000 0.456 25 R N -0.904 119.614 120.500 0.030 0.000 2.148 25 R HA -0.046 4.294 4.340 -0.000 0.000 0.223 25 R C 2.141 178.432 176.300 -0.015 0.000 1.088 25 R CA 0.919 57.019 56.100 -0.001 0.000 0.985 25 R CB -0.267 30.022 30.300 -0.019 0.000 0.880 25 R HN 0.384 nan 8.270 nan 0.000 0.451 26 V N 0.815 120.749 119.914 0.033 0.000 2.379 26 V HA -0.164 3.956 4.120 -0.000 0.000 0.245 26 V C 2.389 178.499 176.094 0.027 0.000 1.044 26 V CA 1.872 64.197 62.300 0.043 0.000 1.036 26 V CB -0.436 31.522 31.823 0.225 0.000 0.664 26 V HN 0.348 nan 8.190 nan 0.000 0.453 27 A N 0.037 122.884 122.820 0.045 0.000 1.858 27 A HA -0.253 4.067 4.320 -0.000 0.000 0.216 27 A C 1.987 179.591 177.584 0.033 0.000 1.190 27 A CA 2.108 54.164 52.037 0.031 0.000 0.617 27 A CB -0.776 18.245 19.000 0.035 0.000 0.827 27 A HN 0.513 nan 8.150 nan 0.000 0.443 28 D N -0.238 120.178 120.400 0.026 0.000 2.103 28 D HA -0.146 4.494 4.640 -0.000 0.000 0.190 28 D C 2.093 178.412 176.300 0.033 0.000 0.997 28 D CA 1.725 55.741 54.000 0.027 0.000 0.833 28 D CB -0.678 40.131 40.800 0.015 0.000 0.961 28 D HN 0.172 nan 8.370 nan 0.000 0.447 29 V N 1.121 121.029 119.914 -0.011 0.000 2.255 29 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 29 V C 2.227 178.358 176.094 0.061 0.000 1.051 29 V CA 1.905 64.177 62.300 -0.047 0.000 1.018 29 V CB -0.503 31.161 31.823 -0.266 0.000 0.641 29 V HN 0.266 nan 8.190 nan 0.000 0.445 30 E N -0.477 119.763 120.200 0.067 0.000 2.208 30 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 30 E C 2.138 178.872 176.600 0.223 0.000 0.988 30 E CA 1.171 57.705 56.400 0.223 0.000 0.828 30 E CB -0.132 29.657 29.700 0.150 0.000 0.763 30 E HN 0.653 nan 8.360 nan 0.000 0.478 31 I N 1.200 121.850 120.570 0.134 0.000 2.252 31 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 31 I C 2.279 178.476 176.117 0.132 0.000 1.102 31 I CA 1.259 62.620 61.300 0.101 0.000 1.385 31 I CB 0.130 38.166 38.000 0.060 0.000 1.064 31 I HN -0.063 nan 8.210 nan 0.000 0.414 32 K N -0.355 120.147 120.400 0.169 0.000 2.057 32 K HA -0.258 4.062 4.320 -0.000 0.000 0.206 32 K C 2.198 179.025 176.600 0.378 0.000 1.050 32 K CA 1.518 57.933 56.287 0.212 0.000 0.935 32 K CB -0.369 32.241 32.500 0.184 0.000 0.715 32 K HN 0.403 nan 8.250 nan 0.000 0.439 33 H N 1.470 120.714 119.070 0.289 0.000 2.353 33 H HA -0.078 4.478 4.556 0.000 0.000 0.298 33 H C 1.093 176.702 175.328 0.469 0.000 1.103 33 H CA 1.890 58.194 56.048 0.425 0.000 1.293 33 H CB 0.206 30.157 29.762 0.315 0.000 1.372 33 H HN 0.031 nan 8.280 nan 0.000 0.501 34 K N 0.278 120.820 120.400 0.238 0.000 2.404 34 K HA 0.089 4.409 4.320 -0.000 0.000 0.194 34 K C 0.365 176.948 176.600 -0.027 0.000 1.023 34 K CA -0.113 56.217 56.287 0.071 0.000 1.094 34 K CB 0.600 33.125 32.500 0.042 0.000 0.841 34 K HN 0.181 nan 8.250 nan 0.000 0.523 35 K N 1.736 122.079 120.400 -0.095 0.000 2.276 35 K HA 0.063 4.383 4.320 -0.000 0.000 0.259 35 K C -0.194 176.005 176.600 -0.668 0.000 1.001 35 K CA 0.181 56.291 56.287 -0.294 0.000 0.927 35 K CB 0.491 32.876 32.500 -0.192 0.000 0.969 35 K HN -0.056 nan 8.250 nan 0.000 0.490 36 K N 2.777 122.948 120.400 -0.383 0.000 2.416 36 K HA 0.051 4.371 4.320 -0.000 0.000 0.283 36 K C -0.342 176.048 176.600 -0.349 0.000 1.037 36 K CA 0.044 56.160 56.287 -0.287 0.000 0.995 36 K CB 0.319 32.738 32.500 -0.134 0.000 0.938 36 K HN 0.427 nan 8.250 nan 0.000 0.475 37 H N 2.277 121.360 119.070 0.021 0.000 2.469 37 H HA 0.197 4.753 4.556 0.000 0.000 0.342 37 H C -0.445 174.884 175.328 0.002 0.000 1.115 37 H CA -0.767 55.272 56.048 -0.014 0.000 1.204 37 H CB 1.374 31.106 29.762 -0.050 0.000 1.492 37 H HN 0.302 nan 8.280 nan 0.000 0.499 38 K N 1.771 122.232 120.400 0.100 0.000 2.310 38 K HA 0.138 4.458 4.320 -0.000 0.000 0.290 38 K C 0.149 176.799 176.600 0.084 0.000 1.077 38 K CA -0.229 56.094 56.287 0.060 0.000 0.922 38 K CB 0.576 33.086 32.500 0.017 0.000 1.057 38 K HN 0.413 nan 8.250 nan 0.000 0.479 39 C N 4.984 124.361 119.300 0.129 0.000 2.657 39 C HA 0.061 4.521 4.460 -0.000 0.000 0.420 39 C C -0.831 174.224 174.990 0.108 0.000 1.323 39 C CA -1.514 57.598 59.018 0.157 0.000 1.894 39 C CB 0.103 27.972 27.740 0.216 0.000 2.681 39 C HN 0.730 nan 8.230 nan 0.000 0.613 40 P HA -0.081 nan 4.420 nan 0.000 0.215 40 P C 1.617 178.877 177.300 -0.066 0.000 1.157 40 P CA 1.047 64.180 63.100 0.055 0.000 0.859 40 P CB 0.033 31.826 31.700 0.155 0.000 0.786 41 V N 0.241 120.018 119.914 -0.228 0.000 2.216 41 V HA -0.211 3.909 4.120 -0.000 0.000 0.242 41 V C 2.057 178.088 176.094 -0.104 0.000 1.042 41 V CA 1.935 64.039 62.300 -0.328 0.000 0.991 41 V CB -1.097 30.366 31.823 -0.600 0.000 0.633 41 V HN 0.283 nan 8.190 nan 0.000 0.449 42 C N 0.252 119.546 119.300 -0.009 0.000 2.694 42 C HA 0.611 5.071 4.460 -0.000 0.000 0.324 42 C C 1.953 177.005 174.990 0.104 0.000 1.813 42 C CA 0.105 59.172 59.018 0.081 0.000 2.009 42 C CB 0.389 28.241 27.740 0.186 0.000 1.939 42 C HN 0.619 nan 8.230 nan 0.000 0.551 43 G N -1.067 107.830 108.800 0.163 0.000 3.192 43 G HA2 0.279 4.239 3.960 -0.000 0.000 0.239 43 G HA3 0.279 4.239 3.960 -0.000 0.000 0.239 43 G C 0.054 175.030 174.900 0.127 0.000 1.084 43 G CA -0.070 45.100 45.100 0.117 0.000 0.784 43 G HN 0.538 nan 8.290 nan 0.000 0.540 44 F N 1.734 121.681 119.950 -0.004 0.000 2.529 44 F HA 0.257 4.784 4.527 -0.000 0.000 0.365 44 F C 1.224 177.029 175.800 0.007 0.000 1.102 44 F CA -0.126 57.851 58.000 -0.038 0.000 1.271 44 F CB 1.081 39.995 39.000 -0.143 0.000 1.120 44 F HN -0.115 nan 8.300 nan 0.000 0.579 45 K N 4.506 124.858 120.400 -0.080 0.000 3.006 45 K HA 0.076 4.396 4.320 -0.000 0.000 0.265 45 K C -0.064 176.577 176.600 0.068 0.000 1.279 45 K CA 0.219 56.496 56.287 -0.018 0.000 1.229 45 K CB -0.178 32.257 32.500 -0.109 0.000 1.555 45 K HN 0.501 nan 8.250 nan 0.000 0.300 46 K N 1.513 122.017 120.400 0.174 0.000 3.045 46 K HA 0.236 4.556 4.320 -0.000 0.000 0.211 46 K C -0.564 176.164 176.600 0.213 0.000 1.141 46 K CA -0.168 56.238 56.287 0.199 0.000 1.036 46 K CB 0.549 33.212 32.500 0.271 0.000 0.851 46 K HN 0.149 nan 8.250 nan 0.000 0.462 47 L N 1.714 123.074 121.223 0.229 0.000 2.272 47 L HA 0.405 4.745 4.340 -0.000 0.000 0.289 47 L C -0.133 176.975 176.870 0.396 0.000 1.032 47 L CA -0.492 54.527 54.840 0.298 0.000 0.810 47 L CB 0.980 43.207 42.059 0.281 0.000 1.205 47 L HN 0.016 nan 8.230 nan 0.000 0.422 48 K N 3.282 123.896 120.400 0.357 0.000 2.375 48 K HA 0.431 4.751 4.320 -0.000 0.000 0.249 48 K C -0.631 176.093 176.600 0.207 0.000 0.942 48 K CA -1.049 55.423 56.287 0.309 0.000 0.806 48 K CB 2.871 35.451 32.500 0.133 0.000 1.227 48 K HN 0.445 nan 8.250 nan 0.000 0.430 49 R N 1.126 121.587 120.500 -0.065 0.000 2.489 49 R HA 0.057 4.397 4.340 -0.000 0.000 0.287 49 R C 0.320 176.386 176.300 -0.390 0.000 1.053 49 R CA 0.401 56.069 56.100 -0.720 0.000 1.036 49 R CB 0.871 30.570 30.300 -1.002 0.000 0.966 49 R HN 0.884 nan 8.270 nan 0.000 0.432 50 A N 3.161 125.741 122.820 -0.399 0.000 2.115 50 A HA 0.292 4.612 4.320 -0.000 0.000 0.211 50 A C 0.762 178.216 177.584 -0.217 0.000 1.169 50 A CA 1.009 52.912 52.037 -0.223 0.000 0.787 50 A CB 0.428 19.330 19.000 -0.163 0.000 0.858 50 A HN 0.856 nan 8.150 nan 0.000 0.474 51 G N -1.978 106.638 108.800 -0.307 0.000 2.336 51 G HA2 0.340 4.300 3.960 -0.000 0.000 0.286 51 G HA3 0.340 4.300 3.960 -0.000 0.000 0.286 51 G C -0.830 173.901 174.900 -0.281 0.000 1.269 51 G CA -0.001 44.967 45.100 -0.220 0.000 0.873 51 G HN 0.094 nan 8.290 nan 0.000 0.494 52 T N 1.552 115.988 114.554 -0.195 0.000 2.734 52 T HA 0.391 4.741 4.350 -0.000 0.000 0.269 52 T C 1.589 176.159 174.700 -0.216 0.000 0.964 52 T CA 2.106 64.078 62.100 -0.213 0.000 1.226 52 T CB -0.200 68.582 68.868 -0.143 0.000 0.910 52 T HN 2.330 nan 8.240 nan 0.000 0.534 53 G N 3.751 112.399 108.800 -0.254 0.000 2.168 53 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.263 53 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.263 53 G C 0.148 174.978 174.900 -0.117 0.000 0.977 53 G CA -0.226 44.823 45.100 -0.085 0.000 0.659 53 G HN 0.714 nan 8.290 nan 0.000 0.533 54 I N -0.423 119.907 120.570 -0.401 0.000 2.354 54 I HA 0.622 4.792 4.170 -0.000 0.000 0.292 54 I C -0.204 175.551 176.117 -0.604 0.000 0.989 54 I CA -0.964 60.148 61.300 -0.313 0.000 1.188 54 I CB 1.002 38.876 38.000 -0.211 0.000 1.342 54 I HN 0.095 nan 8.210 nan 0.000 0.457 55 W N 6.673 127.930 121.300 -0.072 0.000 2.936 55 W HA 0.739 5.399 4.660 -0.000 0.000 0.338 55 W C -0.363 176.115 176.519 -0.068 0.000 1.121 55 W CA -0.521 56.790 57.345 -0.055 0.000 1.209 55 W CB 1.578 31.004 29.460 -0.057 0.000 1.420 55 W HN 0.199 nan 8.180 nan 0.000 0.516 56 M N 2.194 121.915 119.600 0.202 0.000 2.575 56 M HA 0.543 5.023 4.480 -0.000 0.000 0.284 56 M C -1.601 174.809 176.300 0.185 0.000 1.253 56 M CA -0.582 54.793 55.300 0.126 0.000 0.861 56 M CB 1.938 34.572 32.600 0.057 0.000 1.733 56 M HN 0.610 nan 8.290 nan 0.000 0.462 57 C N 2.177 121.590 119.300 0.190 0.000 2.264 57 C HA 0.614 5.074 4.460 -0.000 0.000 0.324 57 C C 1.567 176.656 174.990 0.166 0.000 1.267 57 C CA -0.061 59.084 59.018 0.212 0.000 1.618 57 C CB 0.013 27.909 27.740 0.260 0.000 2.278 57 C HN 1.069 nan 8.230 nan 0.000 0.499 58 G N 2.547 111.442 108.800 0.157 0.000 2.498 58 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.219 58 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.219 58 G C 1.257 176.236 174.900 0.131 0.000 1.119 58 G CA 1.313 46.485 45.100 0.120 0.000 0.766 58 G HN 0.950 nan 8.290 nan 0.000 0.552 59 H N 0.152 119.263 119.070 0.068 0.000 2.276 59 H HA -0.071 4.485 4.556 -0.000 0.000 0.307 59 H C 2.485 177.813 175.328 0.000 0.000 1.061 59 H CA 1.849 57.905 56.048 0.013 0.000 1.336 59 H CB -0.559 29.199 29.762 -0.007 0.000 1.396 59 H HN 0.251 nan 8.280 nan 0.000 0.503 60 C N -0.253 118.972 119.300 -0.125 0.000 2.926 60 C HA 0.528 4.988 4.460 -0.000 0.000 0.272 60 C C 1.955 176.938 174.990 -0.011 0.000 1.249 60 C CA 0.672 59.592 59.018 -0.162 0.000 1.691 60 C CB -0.319 27.367 27.740 -0.090 0.000 1.983 60 C HN 0.895 nan 8.230 nan 0.000 0.615 61 G N -0.081 108.753 108.800 0.058 0.000 2.176 61 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.253 61 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.253 61 G C -0.037 174.943 174.900 0.134 0.000 0.979 61 G CA 0.341 45.486 45.100 0.076 0.000 0.641 61 G HN 0.926 nan 8.290 nan 0.000 0.530 62 Y N 1.992 122.311 120.300 0.032 0.000 2.881 62 Y HA 0.349 4.899 4.550 0.000 0.000 0.335 62 Y C 0.743 176.681 175.900 0.064 0.000 1.263 62 Y CA 0.606 58.732 58.100 0.044 0.000 1.572 62 Y CB 0.356 38.848 38.460 0.053 0.000 1.237 62 Y HN 0.242 nan 8.280 nan 0.000 0.568 63 K N 8.087 128.291 120.400 -0.325 0.000 2.265 63 K HA 0.506 4.826 4.320 -0.000 0.000 0.267 63 K C -1.100 175.173 176.600 -0.544 0.000 0.994 63 K CA -0.576 55.537 56.287 -0.291 0.000 0.860 63 K CB 0.428 32.843 32.500 -0.142 0.000 1.099 63 K HN 0.740 nan 8.250 nan 0.000 0.448 64 I N 0.559 120.919 120.570 -0.349 0.000 2.910 64 I HA 0.633 4.803 4.170 -0.000 0.000 0.310 64 I C -0.448 175.674 176.117 0.007 0.000 1.043 64 I CA -1.432 59.720 61.300 -0.247 0.000 1.053 64 I CB 2.074 39.994 38.000 -0.133 0.000 1.242 64 I HN 0.448 nan 8.210 nan 0.000 0.452 65 A N 2.255 125.086 122.820 0.019 0.000 2.276 65 A HA 0.888 5.208 4.320 -0.000 0.000 0.316 65 A C 0.032 177.684 177.584 0.113 0.000 1.229 65 A CA -0.039 52.044 52.037 0.076 0.000 0.851 65 A CB 0.570 19.585 19.000 0.024 0.000 1.165 65 A HN 1.084 nan 8.150 nan 0.000 0.513 66 G N 0.728 109.663 108.800 0.224 0.000 2.846 66 G HA2 0.633 4.593 3.960 -0.000 0.000 0.299 66 G HA3 0.633 4.593 3.960 -0.000 0.000 0.299 66 G C 0.259 175.264 174.900 0.176 0.000 1.242 66 G CA 0.023 45.183 45.100 0.100 0.000 0.800 66 G HN 1.188 nan 8.290 nan 0.000 0.538 67 G N -1.535 107.327 108.800 0.103 0.000 2.631 67 G HA2 0.318 4.278 3.960 -0.000 0.000 0.271 67 G HA3 0.318 4.278 3.960 -0.000 0.000 0.271 67 G C 1.027 176.053 174.900 0.209 0.000 1.302 67 G CA 0.517 45.687 45.100 0.116 0.000 1.002 67 G HN 0.697 nan 8.290 nan 0.000 0.519 68 C N -1.849 117.419 119.300 -0.053 0.000 2.475 68 C HA 0.146 4.606 4.460 -0.000 0.000 0.279 68 C C 1.706 176.391 174.990 -0.508 0.000 1.322 68 C CA 0.532 59.285 59.018 -0.443 0.000 1.734 68 C CB -1.000 26.160 27.740 -0.966 0.000 2.005 68 C HN 0.640 nan 8.230 nan 0.000 0.495 69 Y N -0.473 119.986 120.300 0.264 0.000 2.527 69 Y HA 0.329 4.879 4.550 -0.000 0.000 0.247 69 Y C 0.497 176.765 175.900 0.614 0.000 1.138 69 Y CA -0.204 58.056 58.100 0.267 0.000 1.228 69 Y CB 0.017 38.393 38.460 -0.139 0.000 1.252 69 Y HN 0.320 nan 8.280 nan 0.000 0.531 70 Q N 1.087 121.181 119.800 0.489 0.000 2.345 70 Q HA 0.253 4.593 4.340 -0.000 0.000 0.275 70 Q C -2.333 173.287 176.000 -0.632 0.000 1.063 70 Q CA -2.243 53.494 55.803 -0.109 0.000 0.819 70 Q CB 2.752 31.466 28.738 -0.041 0.000 1.356 70 Q HN -0.190 nan 8.270 nan 0.000 0.418 71 P HA -0.153 nan 4.420 nan 0.000 0.219 71 P C -0.531 176.394 177.300 -0.625 0.000 1.150 71 P CA 1.203 63.357 63.100 -1.577 0.000 0.814 71 P CB 0.644 31.486 31.700 -1.431 0.000 0.787 72 E N -0.284 119.667 120.200 -0.414 0.000 2.248 72 E HA 0.352 4.702 4.350 -0.000 0.000 0.267 72 E C -0.182 176.346 176.600 -0.120 0.000 0.877 72 E CA -0.598 55.681 56.400 -0.202 0.000 0.759 72 E CB 1.958 31.566 29.700 -0.153 0.000 1.182 72 E HN -0.001 nan 8.360 nan 0.000 0.418 73 T N -2.001 112.515 114.554 -0.064 0.000 2.940 73 T HA 0.242 4.592 4.350 -0.000 0.000 0.288 73 T C 1.210 175.900 174.700 -0.017 0.000 1.033 73 T CA -0.796 61.290 62.100 -0.024 0.000 1.033 73 T CB 1.335 70.202 68.868 -0.002 0.000 1.079 73 T HN 0.132 nan 8.240 nan 0.000 0.496 74 V N 1.400 121.312 119.914 -0.004 0.000 2.469 74 V HA -0.130 3.990 4.120 -0.000 0.000 0.251 74 V C 2.980 179.073 176.094 -0.002 0.000 1.064 74 V CA 2.330 64.629 62.300 -0.002 0.000 1.066 74 V CB -1.574 30.252 31.823 0.005 0.000 0.667 74 V HN 1.064 nan 8.190 nan 0.000 0.461 75 A N 0.450 123.270 122.820 0.000 0.000 1.930 75 A HA 0.081 4.401 4.320 -0.000 0.000 0.215 75 A C 2.414 179.997 177.584 -0.003 0.000 1.176 75 A CA 1.385 53.423 52.037 0.001 0.000 0.632 75 A CB -0.997 18.006 19.000 0.004 0.000 0.819 75 A HN 0.502 nan 8.150 nan 0.000 0.445 76 G N 0.086 108.882 108.800 -0.008 0.000 2.450 76 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.220 76 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.220 76 G C 1.639 176.532 174.900 -0.011 0.000 1.130 76 G CA 1.113 46.206 45.100 -0.011 0.000 0.760 76 G HN 0.581 nan 8.290 nan 0.000 0.557 77 K N 0.500 120.892 120.400 -0.013 0.000 2.103 77 K HA 0.145 4.465 4.320 -0.000 0.000 0.204 77 K C 2.906 179.502 176.600 -0.006 0.000 1.052 77 K CA 0.808 57.088 56.287 -0.012 0.000 0.945 77 K CB -0.168 32.323 32.500 -0.014 0.000 0.722 77 K HN 0.245 nan 8.250 nan 0.000 0.443 78 A N 1.258 124.076 122.820 -0.004 0.000 2.019 78 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 78 A C 2.323 179.907 177.584 -0.000 0.000 1.164 78 A CA 1.224 53.260 52.037 -0.001 0.000 0.644 78 A CB -0.578 18.422 19.000 -0.000 0.000 0.805 78 A HN 0.057 nan 8.150 nan 0.000 0.449 79 V N 0.018 119.932 119.914 -0.000 0.000 2.295 79 V HA -0.341 3.779 4.120 -0.000 0.000 0.246 79 V C 2.608 178.703 176.094 0.002 0.000 1.049 79 V CA 2.209 64.510 62.300 0.002 0.000 1.024 79 V CB -0.813 31.012 31.823 0.003 0.000 0.648 79 V HN 0.594 nan 8.190 nan 0.000 0.447 80 M N -0.297 119.304 119.600 0.001 0.000 2.089 80 M HA -0.280 4.200 4.480 -0.000 0.000 0.257 80 M C 2.169 178.470 176.300 0.001 0.000 1.071 80 M CA 2.128 57.429 55.300 0.002 0.000 1.096 80 M CB -0.661 31.939 32.600 -0.000 0.000 1.330 80 M HN 0.326 nan 8.290 nan 0.000 0.403 81 K N 0.732 121.132 120.400 0.000 0.000 1.964 81 K HA 0.050 4.370 4.320 -0.000 0.000 0.218 81 K C 1.280 177.880 176.600 0.001 0.000 1.043 81 K CA 0.854 57.141 56.287 0.000 0.000 0.966 81 K CB -0.733 31.767 32.500 -0.000 0.000 0.739 81 K HN 0.297 nan 8.250 nan 0.000 0.443 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