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 1k8a_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 56.063 56.100 -0.062 0.000 0.000 10 R CB 0.000 30.286 30.300 -0.024 0.000 0.000 11 T N -0.136 114.351 114.554 -0.112 0.000 3.051 11 T HA 0.027 4.377 4.350 -0.000 0.000 0.269 11 T C 1.545 176.168 174.700 -0.129 0.000 1.127 11 T CA 1.537 63.548 62.100 -0.148 0.000 1.107 11 T CB -0.815 68.115 68.868 0.103 0.000 0.898 11 T HN 0.576 nan 8.240 nan 0.000 0.517 12 G N 2.073 110.826 108.800 -0.078 0.000 2.499 12 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.221 12 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.221 12 G C 1.546 176.420 174.900 -0.044 0.000 1.109 12 G CA 0.805 45.886 45.100 -0.033 0.000 0.749 12 G HN 0.651 nan 8.290 nan 0.000 0.568 13 R N -0.677 119.736 120.500 -0.145 0.000 2.237 13 R HA 0.128 4.468 4.340 -0.000 0.000 0.219 13 R C 1.718 178.037 176.300 0.032 0.000 1.080 13 R CA 0.782 56.817 56.100 -0.109 0.000 0.995 13 R CB -0.606 29.576 30.300 -0.198 0.000 0.875 13 R HN 0.420 nan 8.270 nan 0.000 0.462 14 F N 1.687 121.688 119.950 0.085 0.000 2.780 14 F HA 0.158 4.685 4.527 0.000 0.000 0.299 14 F C 1.843 177.610 175.800 -0.055 0.000 1.146 14 F CA -0.009 58.058 58.000 0.111 0.000 1.428 14 F CB 0.156 39.303 39.000 0.246 0.000 1.115 14 F HN 0.375 nan 8.300 nan 0.000 0.583 15 G N 2.067 110.942 108.800 0.124 0.000 2.596 15 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.295 15 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.295 15 G C -1.794 173.103 174.900 -0.004 0.000 1.240 15 G CA 0.058 45.176 45.100 0.030 0.000 0.985 15 G HN 0.204 nan 8.290 nan 0.000 0.555 16 P HA 0.265 nan 4.420 nan 0.000 0.254 16 P C 0.339 177.542 177.300 -0.162 0.000 1.494 16 P CA -0.023 63.033 63.100 -0.073 0.000 0.961 16 P CB 0.135 31.803 31.700 -0.054 0.000 1.493 17 R N -0.829 119.479 120.500 -0.321 0.000 2.573 17 R HA 0.412 4.752 4.340 -0.000 0.000 0.272 17 R C 0.367 176.266 176.300 -0.667 0.000 1.009 17 R CA -0.521 55.163 56.100 -0.694 0.000 1.059 17 R CB 0.501 29.988 30.300 -1.355 0.000 1.112 17 R HN 0.047 nan 8.270 nan 0.000 0.517 18 Y N -1.174 119.067 120.300 -0.098 0.000 3.296 18 Y HA -0.337 4.213 4.550 -0.000 0.000 0.436 18 Y C 0.852 176.704 175.900 -0.081 0.000 1.303 18 Y CA 0.583 58.600 58.100 -0.138 0.000 2.243 18 Y CB -1.527 36.758 38.460 -0.292 0.000 0.885 18 Y HN 1.006 nan 8.280 nan 0.000 0.475 19 G N -0.238 108.598 108.800 0.060 0.000 2.603 19 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.686 19 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.686 19 G C 0.161 175.094 174.900 0.055 0.000 1.286 19 G CA -0.432 44.692 45.100 0.040 0.000 0.871 19 G HN 0.286 nan 8.290 nan 0.000 0.568 20 L N 0.227 121.473 121.223 0.038 0.000 1.943 20 L HA -0.087 4.253 4.340 -0.000 0.000 0.215 20 L C 3.156 180.053 176.870 0.044 0.000 1.074 20 L CA 2.374 57.239 54.840 0.041 0.000 0.759 20 L CB -0.574 41.500 42.059 0.026 0.000 0.888 20 L HN 0.778 nan 8.230 nan 0.000 0.433 21 K N 0.035 120.453 120.400 0.029 0.000 2.034 21 K HA -0.248 4.072 4.320 -0.000 0.000 0.214 21 K C 2.018 178.633 176.600 0.025 0.000 1.051 21 K CA 1.781 58.081 56.287 0.021 0.000 0.931 21 K CB -0.407 32.098 32.500 0.009 0.000 0.715 21 K HN 0.230 nan 8.250 nan 0.000 0.446 22 I N 1.250 121.835 120.570 0.024 0.000 2.087 22 I HA -0.381 3.789 4.170 -0.000 0.000 0.240 22 I C 2.643 178.797 176.117 0.061 0.000 1.054 22 I CA 1.819 63.125 61.300 0.009 0.000 1.311 22 I CB -0.283 37.705 38.000 -0.021 0.000 1.024 22 I HN 0.291 nan 8.210 nan 0.000 0.402 23 R N 0.011 120.594 120.500 0.138 0.000 2.200 23 R HA -0.012 4.328 4.340 -0.000 0.000 0.208 23 R C 1.968 178.362 176.300 0.156 0.000 1.033 23 R CA 0.762 57.020 56.100 0.262 0.000 1.000 23 R CB -0.739 29.795 30.300 0.391 0.000 0.906 23 R HN 0.153 nan 8.270 nan 0.000 0.462 24 V N 1.865 121.835 119.914 0.094 0.000 2.358 24 V HA -0.159 3.961 4.120 -0.000 0.000 0.246 24 V C 2.426 178.544 176.094 0.041 0.000 1.047 24 V CA 1.816 64.151 62.300 0.058 0.000 1.035 24 V CB -0.447 31.400 31.823 0.039 0.000 0.658 24 V HN 0.358 nan 8.190 nan 0.000 0.452 25 R N -0.827 119.691 120.500 0.029 0.000 2.148 25 R HA -0.060 4.280 4.340 -0.000 0.000 0.223 25 R C 2.141 178.431 176.300 -0.018 0.000 1.088 25 R CA 0.991 57.089 56.100 -0.003 0.000 0.985 25 R CB -0.315 29.972 30.300 -0.022 0.000 0.880 25 R HN 0.389 nan 8.270 nan 0.000 0.451 26 V N 0.801 120.734 119.914 0.031 0.000 2.379 26 V HA -0.162 3.958 4.120 -0.000 0.000 0.245 26 V C 2.383 178.493 176.094 0.026 0.000 1.044 26 V CA 1.849 64.174 62.300 0.041 0.000 1.036 26 V CB -0.423 31.531 31.823 0.219 0.000 0.664 26 V HN 0.353 nan 8.190 nan 0.000 0.453 27 A N 0.045 122.891 122.820 0.043 0.000 1.858 27 A HA -0.247 4.073 4.320 -0.000 0.000 0.216 27 A C 1.986 179.589 177.584 0.031 0.000 1.190 27 A CA 2.080 54.135 52.037 0.030 0.000 0.617 27 A CB -0.758 18.262 19.000 0.033 0.000 0.827 27 A HN 0.507 nan 8.150 nan 0.000 0.443 28 D N -0.285 120.130 120.400 0.024 0.000 2.106 28 D HA -0.139 4.501 4.640 -0.000 0.000 0.191 28 D C 2.057 178.374 176.300 0.028 0.000 0.997 28 D CA 1.656 55.670 54.000 0.023 0.000 0.834 28 D CB -0.550 40.257 40.800 0.011 0.000 0.956 28 D HN 0.181 nan 8.370 nan 0.000 0.448 29 V N 0.954 120.859 119.914 -0.016 0.000 2.295 29 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 29 V C 2.188 178.314 176.094 0.053 0.000 1.049 29 V CA 1.760 64.026 62.300 -0.056 0.000 1.024 29 V CB -0.445 31.211 31.823 -0.277 0.000 0.648 29 V HN 0.248 nan 8.190 nan 0.000 0.447 30 E N -0.427 119.814 120.200 0.069 0.000 2.208 30 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 30 E C 2.149 178.887 176.600 0.230 0.000 0.988 30 E CA 1.062 57.598 56.400 0.226 0.000 0.828 30 E CB -0.088 29.706 29.700 0.157 0.000 0.763 30 E HN 0.622 nan 8.360 nan 0.000 0.478 31 I N 1.213 121.865 120.570 0.137 0.000 2.252 31 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 31 I C 2.277 178.475 176.117 0.135 0.000 1.102 31 I CA 1.226 62.589 61.300 0.104 0.000 1.385 31 I CB 0.129 38.166 38.000 0.060 0.000 1.064 31 I HN -0.042 nan 8.210 nan 0.000 0.414 32 K N -0.331 120.172 120.400 0.171 0.000 2.025 32 K HA -0.261 4.059 4.320 -0.000 0.000 0.207 32 K C 2.195 179.021 176.600 0.376 0.000 1.049 32 K CA 1.553 57.968 56.287 0.213 0.000 0.933 32 K CB -0.400 32.209 32.500 0.182 0.000 0.714 32 K HN 0.385 nan 8.250 nan 0.000 0.438 33 H N 1.464 120.706 119.070 0.288 0.000 2.353 33 H HA -0.089 4.467 4.556 0.000 0.000 0.298 33 H C 1.145 176.750 175.328 0.462 0.000 1.103 33 H CA 1.919 58.219 56.048 0.421 0.000 1.293 33 H CB 0.187 30.140 29.762 0.320 0.000 1.372 33 H HN 0.040 nan 8.280 nan 0.000 0.501 34 K N 0.285 120.833 120.400 0.247 0.000 2.404 34 K HA 0.081 4.401 4.320 -0.000 0.000 0.194 34 K C 0.426 177.015 176.600 -0.019 0.000 1.023 34 K CA -0.106 56.231 56.287 0.083 0.000 1.094 34 K CB 0.562 33.093 32.500 0.051 0.000 0.841 34 K HN 0.188 nan 8.250 nan 0.000 0.523 35 K N 1.697 122.044 120.400 -0.088 0.000 2.336 35 K HA 0.051 4.371 4.320 -0.000 0.000 0.262 35 K C -0.180 176.006 176.600 -0.689 0.000 0.992 35 K CA 0.239 56.342 56.287 -0.307 0.000 0.927 35 K CB 0.458 32.839 32.500 -0.198 0.000 0.956 35 K HN -0.056 nan 8.250 nan 0.000 0.495 36 K N 2.714 122.872 120.400 -0.402 0.000 2.379 36 K HA 0.061 4.381 4.320 -0.000 0.000 0.284 36 K C -0.374 176.010 176.600 -0.360 0.000 1.044 36 K CA -0.003 56.105 56.287 -0.298 0.000 0.974 36 K CB 0.344 32.758 32.500 -0.143 0.000 0.962 36 K HN 0.425 nan 8.250 nan 0.000 0.474 37 H N 2.312 121.390 119.070 0.012 0.000 2.469 37 H HA 0.193 4.749 4.556 0.000 0.000 0.342 37 H C -0.428 174.897 175.328 -0.005 0.000 1.115 37 H CA -0.756 55.279 56.048 -0.022 0.000 1.204 37 H CB 1.356 31.081 29.762 -0.061 0.000 1.492 37 H HN 0.299 nan 8.280 nan 0.000 0.499 38 K N 1.812 122.271 120.400 0.097 0.000 2.338 38 K HA 0.126 4.446 4.320 -0.000 0.000 0.290 38 K C 0.208 176.858 176.600 0.083 0.000 1.069 38 K CA -0.217 56.104 56.287 0.057 0.000 0.941 38 K CB 0.540 33.050 32.500 0.015 0.000 1.023 38 K HN 0.421 nan 8.250 nan 0.000 0.477 39 C N 5.057 124.434 119.300 0.129 0.000 2.657 39 C HA 0.062 4.522 4.460 -0.000 0.000 0.420 39 C C -0.855 174.210 174.990 0.124 0.000 1.323 39 C CA -1.484 57.633 59.018 0.165 0.000 1.894 39 C CB 0.065 27.940 27.740 0.224 0.000 2.681 39 C HN 0.727 nan 8.230 nan 0.000 0.613 40 P HA -0.071 nan 4.420 nan 0.000 0.216 40 P C 1.580 178.862 177.300 -0.030 0.000 1.153 40 P CA 0.973 64.123 63.100 0.084 0.000 0.844 40 P CB 0.051 31.861 31.700 0.183 0.000 0.787 41 V N 0.319 120.138 119.914 -0.157 0.000 2.221 41 V HA -0.184 3.936 4.120 -0.000 0.000 0.240 41 V C 2.033 178.077 176.094 -0.082 0.000 1.041 41 V CA 1.885 64.016 62.300 -0.280 0.000 0.991 41 V CB -1.100 30.395 31.823 -0.546 0.000 0.634 41 V HN 0.270 nan 8.190 nan 0.000 0.450 42 C N 0.193 119.499 119.300 0.010 0.000 2.694 42 C HA 0.641 5.101 4.460 -0.000 0.000 0.324 42 C C 1.917 176.973 174.990 0.111 0.000 1.813 42 C CA 0.100 59.173 59.018 0.092 0.000 2.009 42 C CB 0.294 28.152 27.740 0.196 0.000 1.939 42 C HN 0.593 nan 8.230 nan 0.000 0.551 43 G N -1.325 107.574 108.800 0.165 0.000 3.228 43 G HA2 0.284 4.244 3.960 -0.000 0.000 0.245 43 G HA3 0.284 4.244 3.960 -0.000 0.000 0.245 43 G C 0.055 175.027 174.900 0.120 0.000 1.051 43 G CA -0.068 45.101 45.100 0.115 0.000 0.809 43 G HN 0.546 nan 8.290 nan 0.000 0.531 44 F N 1.784 121.725 119.950 -0.015 0.000 2.518 44 F HA 0.241 4.768 4.527 -0.000 0.000 0.359 44 F C 1.258 177.055 175.800 -0.004 0.000 1.118 44 F CA -0.028 57.940 58.000 -0.053 0.000 1.287 44 F CB 1.046 39.939 39.000 -0.177 0.000 1.132 44 F HN -0.111 nan 8.300 nan 0.000 0.587 45 K N 4.492 124.834 120.400 -0.096 0.000 3.216 45 K HA 0.076 4.396 4.320 -0.000 0.000 0.277 45 K C -0.063 176.570 176.600 0.055 0.000 1.246 45 K CA 0.207 56.475 56.287 -0.031 0.000 1.227 45 K CB -0.183 32.243 32.500 -0.124 0.000 1.487 45 K HN 0.503 nan 8.250 nan 0.000 0.341 46 K N 1.507 122.003 120.400 0.161 0.000 3.045 46 K HA 0.240 4.560 4.320 -0.000 0.000 0.211 46 K C -0.545 176.178 176.600 0.205 0.000 1.141 46 K CA -0.161 56.239 56.287 0.189 0.000 1.036 46 K CB 0.534 33.189 32.500 0.258 0.000 0.851 46 K HN 0.142 nan 8.250 nan 0.000 0.462 47 L N 1.634 122.987 121.223 0.218 0.000 2.272 47 L HA 0.421 4.761 4.340 -0.000 0.000 0.289 47 L C -0.132 176.964 176.870 0.377 0.000 1.032 47 L CA -0.540 54.470 54.840 0.283 0.000 0.810 47 L CB 1.054 43.271 42.059 0.264 0.000 1.205 47 L HN 0.011 nan 8.230 nan 0.000 0.422 48 K N 3.234 123.847 120.400 0.355 0.000 2.426 48 K HA 0.418 4.738 4.320 -0.000 0.000 0.251 48 K C -0.697 176.045 176.600 0.237 0.000 0.941 48 K CA -1.042 55.436 56.287 0.319 0.000 0.808 48 K CB 2.923 35.507 32.500 0.140 0.000 1.265 48 K HN 0.456 nan 8.250 nan 0.000 0.432 49 R N 1.220 121.710 120.500 -0.017 0.000 2.449 49 R HA 0.048 4.388 4.340 -0.000 0.000 0.296 49 R C 0.389 176.443 176.300 -0.410 0.000 1.047 49 R CA 0.379 56.046 56.100 -0.722 0.000 1.018 49 R CB 0.800 30.477 30.300 -1.038 0.000 0.962 49 R HN 0.877 nan 8.270 nan 0.000 0.428 50 A N 3.344 125.914 122.820 -0.415 0.000 2.095 50 A HA 0.272 4.592 4.320 -0.000 0.000 0.212 50 A C 0.789 178.233 177.584 -0.234 0.000 1.162 50 A CA 1.070 52.966 52.037 -0.235 0.000 0.753 50 A CB 0.397 19.295 19.000 -0.169 0.000 0.840 50 A HN 0.840 nan 8.150 nan 0.000 0.468 51 G N -2.124 106.478 108.800 -0.331 0.000 2.325 51 G HA2 0.362 4.322 3.960 -0.000 0.000 0.295 51 G HA3 0.362 4.322 3.960 -0.000 0.000 0.295 51 G C -0.864 173.851 174.900 -0.308 0.000 1.274 51 G CA 0.010 44.965 45.100 -0.241 0.000 0.857 51 G HN 0.065 nan 8.290 nan 0.000 0.499 52 T N 1.481 115.907 114.554 -0.215 0.000 2.734 52 T HA 0.384 4.734 4.350 -0.000 0.000 0.269 52 T C 1.587 176.151 174.700 -0.228 0.000 0.964 52 T CA 2.096 64.059 62.100 -0.228 0.000 1.226 52 T CB -0.201 68.575 68.868 -0.154 0.000 0.910 52 T HN 2.306 nan 8.240 nan 0.000 0.534 53 G N 3.733 112.375 108.800 -0.264 0.000 2.155 53 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.257 53 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.257 53 G C 0.140 174.967 174.900 -0.122 0.000 0.983 53 G CA -0.223 44.823 45.100 -0.089 0.000 0.676 53 G HN 0.715 nan 8.290 nan 0.000 0.528 54 I N -0.491 119.828 120.570 -0.417 0.000 2.404 54 I HA 0.632 4.802 4.170 -0.000 0.000 0.293 54 I C -0.262 175.487 176.117 -0.614 0.000 0.992 54 I CA -0.988 60.118 61.300 -0.322 0.000 1.149 54 I CB 1.083 38.950 38.000 -0.221 0.000 1.315 54 I HN 0.094 nan 8.210 nan 0.000 0.446 55 W N 6.615 127.863 121.300 -0.086 0.000 2.936 55 W HA 0.723 5.383 4.660 -0.000 0.000 0.338 55 W C -0.405 176.064 176.519 -0.084 0.000 1.121 55 W CA -0.507 56.797 57.345 -0.070 0.000 1.209 55 W CB 1.558 30.976 29.460 -0.069 0.000 1.420 55 W HN 0.189 nan 8.180 nan 0.000 0.516 56 M N 2.317 122.032 119.600 0.192 0.000 2.550 56 M HA 0.550 5.030 4.480 -0.000 0.000 0.292 56 M C -1.505 174.901 176.300 0.177 0.000 1.221 56 M CA -0.583 54.788 55.300 0.118 0.000 0.873 56 M CB 1.906 34.538 32.600 0.054 0.000 1.727 56 M HN 0.616 nan 8.290 nan 0.000 0.459 57 C N 2.479 121.890 119.300 0.185 0.000 2.264 57 C HA 0.603 5.063 4.460 -0.000 0.000 0.324 57 C C 1.575 176.668 174.990 0.173 0.000 1.267 57 C CA -0.090 59.056 59.018 0.214 0.000 1.618 57 C CB -0.050 27.850 27.740 0.266 0.000 2.278 57 C HN 1.073 nan 8.230 nan 0.000 0.499 58 G N 2.530 111.428 108.800 0.164 0.000 2.498 58 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.219 58 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.219 58 G C 1.273 176.259 174.900 0.144 0.000 1.119 58 G CA 1.272 46.449 45.100 0.128 0.000 0.766 58 G HN 0.948 nan 8.290 nan 0.000 0.552 59 H N 0.267 119.379 119.070 0.069 0.000 2.276 59 H HA -0.080 4.476 4.556 -0.000 0.000 0.307 59 H C 2.482 177.811 175.328 0.003 0.000 1.061 59 H CA 1.924 57.980 56.048 0.014 0.000 1.336 59 H CB -0.480 29.277 29.762 -0.007 0.000 1.396 59 H HN 0.281 nan 8.280 nan 0.000 0.503 60 C N -0.717 118.547 119.300 -0.060 0.000 2.926 60 C HA 0.571 5.031 4.460 -0.000 0.000 0.272 60 C C 1.956 176.952 174.990 0.010 0.000 1.249 60 C CA 0.501 59.446 59.018 -0.121 0.000 1.691 60 C CB -0.186 27.520 27.740 -0.057 0.000 1.983 60 C HN 0.873 nan 8.230 nan 0.000 0.615 61 G N 0.006 108.850 108.800 0.074 0.000 2.179 61 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.260 61 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.260 61 G C -0.065 174.924 174.900 0.148 0.000 0.977 61 G CA 0.376 45.529 45.100 0.088 0.000 0.641 61 G HN 0.950 nan 8.290 nan 0.000 0.533 62 Y N 1.873 122.196 120.300 0.039 0.000 2.805 62 Y HA 0.359 4.909 4.550 0.000 0.000 0.331 62 Y C 0.726 176.666 175.900 0.066 0.000 1.241 62 Y CA 0.501 58.630 58.100 0.047 0.000 1.546 62 Y CB 0.370 38.864 38.460 0.056 0.000 1.248 62 Y HN 0.232 nan 8.280 nan 0.000 0.559 63 K N 8.297 128.512 120.400 -0.309 0.000 2.293 63 K HA 0.481 4.801 4.320 -0.000 0.000 0.267 63 K C -1.073 175.192 176.600 -0.557 0.000 1.010 63 K CA -0.570 55.539 56.287 -0.297 0.000 0.875 63 K CB 0.362 32.780 32.500 -0.137 0.000 1.106 63 K HN 0.748 nan 8.250 nan 0.000 0.450 64 I N 0.631 120.963 120.570 -0.397 0.000 2.863 64 I HA 0.628 4.798 4.170 -0.000 0.000 0.311 64 I C -0.335 175.771 176.117 -0.018 0.000 1.026 64 I CA -1.399 59.724 61.300 -0.295 0.000 1.077 64 I CB 2.008 39.886 38.000 -0.203 0.000 1.262 64 I HN 0.444 nan 8.210 nan 0.000 0.461 65 A N 2.311 125.131 122.820 -0.000 0.000 2.276 65 A HA 0.878 5.198 4.320 -0.000 0.000 0.316 65 A C 0.044 177.690 177.584 0.103 0.000 1.229 65 A CA -0.052 52.023 52.037 0.064 0.000 0.851 65 A CB 0.585 19.597 19.000 0.020 0.000 1.165 65 A HN 1.079 nan 8.150 nan 0.000 0.513 66 G N 0.643 109.571 108.800 0.213 0.000 2.911 66 G HA2 0.635 4.595 3.960 -0.000 0.000 0.299 66 G HA3 0.635 4.595 3.960 -0.000 0.000 0.299 66 G C 0.234 175.242 174.900 0.180 0.000 1.283 66 G CA 0.006 45.171 45.100 0.108 0.000 0.805 66 G HN 1.180 nan 8.290 nan 0.000 0.548 67 G N -1.570 107.298 108.800 0.113 0.000 2.631 67 G HA2 0.319 4.279 3.960 -0.000 0.000 0.271 67 G HA3 0.319 4.279 3.960 -0.000 0.000 0.271 67 G C 1.005 176.029 174.900 0.206 0.000 1.302 67 G CA 0.510 45.682 45.100 0.120 0.000 1.002 67 G HN 0.706 nan 8.290 nan 0.000 0.519 68 C N -1.908 117.373 119.300 -0.031 0.000 2.485 68 C HA 0.171 4.631 4.460 -0.000 0.000 0.278 68 C C 1.593 176.243 174.990 -0.567 0.000 1.356 68 C CA 0.498 59.258 59.018 -0.430 0.000 1.747 68 C CB -1.014 26.208 27.740 -0.863 0.000 2.001 68 C HN 0.627 nan 8.230 nan 0.000 0.501 69 Y N -0.514 119.949 120.300 0.273 0.000 2.563 69 Y HA 0.322 4.872 4.550 -0.000 0.000 0.250 69 Y C 0.469 176.733 175.900 0.608 0.000 1.126 69 Y CA -0.221 58.049 58.100 0.283 0.000 1.231 69 Y CB 0.003 38.373 38.460 -0.151 0.000 1.288 69 Y HN 0.307 nan 8.280 nan 0.000 0.537 70 Q N 1.116 121.191 119.800 0.457 0.000 2.345 70 Q HA 0.271 4.611 4.340 -0.000 0.000 0.275 70 Q C -2.339 173.286 176.000 -0.624 0.000 1.063 70 Q CA -2.251 53.473 55.803 -0.133 0.000 0.819 70 Q CB 2.764 31.466 28.738 -0.058 0.000 1.356 70 Q HN -0.200 nan 8.270 nan 0.000 0.418 71 P HA -0.145 nan 4.420 nan 0.000 0.219 71 P C -0.537 176.411 177.300 -0.586 0.000 1.150 71 P CA 1.171 63.382 63.100 -1.481 0.000 0.814 71 P CB 0.650 31.513 31.700 -1.395 0.000 0.787 72 E N -0.209 119.754 120.200 -0.395 0.000 2.222 72 E HA 0.351 4.701 4.350 -0.000 0.000 0.267 72 E C -0.149 176.383 176.600 -0.114 0.000 0.884 72 E CA -0.588 55.696 56.400 -0.193 0.000 0.764 72 E CB 1.918 31.530 29.700 -0.147 0.000 1.169 72 E HN 0.009 nan 8.360 nan 0.000 0.413 73 T N -1.997 112.521 114.554 -0.060 0.000 2.940 73 T HA 0.239 4.589 4.350 -0.000 0.000 0.288 73 T C 1.234 175.925 174.700 -0.015 0.000 1.033 73 T CA -0.801 61.286 62.100 -0.021 0.000 1.033 73 T CB 1.317 70.185 68.868 0.000 0.000 1.079 73 T HN 0.132 nan 8.240 nan 0.000 0.496 74 V N 1.371 121.283 119.914 -0.002 0.000 2.469 74 V HA -0.137 3.983 4.120 -0.000 0.000 0.251 74 V C 3.000 179.093 176.094 -0.001 0.000 1.064 74 V CA 2.353 64.652 62.300 -0.001 0.000 1.066 74 V CB -1.596 30.230 31.823 0.005 0.000 0.667 74 V HN 1.064 nan 8.190 nan 0.000 0.461 75 A N 0.476 123.297 122.820 0.002 0.000 1.930 75 A HA 0.069 4.389 4.320 -0.000 0.000 0.215 75 A C 2.422 180.005 177.584 -0.001 0.000 1.176 75 A CA 1.418 53.456 52.037 0.002 0.000 0.632 75 A CB -1.050 17.954 19.000 0.006 0.000 0.819 75 A HN 0.506 nan 8.150 nan 0.000 0.445 76 G N 0.035 108.832 108.800 -0.005 0.000 2.450 76 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.220 76 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.220 76 G C 1.633 176.528 174.900 -0.009 0.000 1.130 76 G CA 1.123 46.218 45.100 -0.008 0.000 0.760 76 G HN 0.583 nan 8.290 nan 0.000 0.557 77 K N 0.442 120.835 120.400 -0.011 0.000 2.103 77 K HA 0.159 4.479 4.320 -0.000 0.000 0.204 77 K C 2.880 179.477 176.600 -0.005 0.000 1.052 77 K CA 0.782 57.062 56.287 -0.010 0.000 0.945 77 K CB -0.127 32.366 32.500 -0.013 0.000 0.722 77 K HN 0.251 nan 8.250 nan 0.000 0.443 78 A N 1.210 124.029 122.820 -0.003 0.000 2.015 78 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 78 A C 2.297 179.881 177.584 0.001 0.000 1.163 78 A CA 1.054 53.091 52.037 -0.000 0.000 0.646 78 A CB -0.490 18.511 19.000 0.001 0.000 0.806 78 A HN 0.043 nan 8.150 nan 0.000 0.448 79 V N 0.121 120.036 119.914 0.001 0.000 2.261 79 V HA -0.346 3.774 4.120 -0.000 0.000 0.246 79 V C 2.610 178.706 176.094 0.004 0.000 1.047 79 V CA 2.228 64.530 62.300 0.003 0.000 1.015 79 V CB -0.840 30.985 31.823 0.004 0.000 0.642 79 V HN 0.594 nan 8.190 nan 0.000 0.446 80 M N -0.269 119.332 119.600 0.003 0.000 2.089 80 M HA -0.295 4.185 4.480 -0.000 0.000 0.257 80 M C 2.154 178.455 176.300 0.002 0.000 1.071 80 M CA 2.164 57.465 55.300 0.003 0.000 1.096 80 M CB -0.725 31.876 32.600 0.001 0.000 1.330 80 M HN 0.332 nan 8.290 nan 0.000 0.403 81 K N 0.740 121.141 120.400 0.001 0.000 1.969 81 K HA 0.036 4.356 4.320 -0.000 0.000 0.220 81 K C 1.286 177.888 176.600 0.002 0.000 1.040 81 K CA 0.876 57.163 56.287 0.001 0.000 0.981 81 K CB -0.763 31.738 32.500 0.001 0.000 0.746 81 K HN 0.311 nan 8.250 nan 0.000 0.444 82 A N 0.000 122.821 122.820 0.002 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 0.003 0.000 0.836 82 A CB 0.000 19.002 19.000 0.003 0.000 0.831 82 A HN 0.000 nan 8.150 nan 0.000 0.486