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 1k73_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 0.000 176.202 176.300 -0.163 0.000 0.000 10 R CA 0.000 56.056 56.100 -0.074 0.000 0.000 10 R CB 0.000 30.280 30.300 -0.033 0.000 0.000 11 T N -0.057 114.419 114.554 -0.131 0.000 3.077 11 T HA 0.016 4.366 4.350 -0.000 0.000 0.269 11 T C 1.476 176.094 174.700 -0.135 0.000 1.146 11 T CA 1.496 63.491 62.100 -0.176 0.000 1.091 11 T CB -0.815 68.090 68.868 0.062 0.000 0.892 11 T HN 0.568 nan 8.240 nan 0.000 0.533 12 G N 1.955 110.699 108.800 -0.093 0.000 2.470 12 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.220 12 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.220 12 G C 1.567 176.439 174.900 -0.047 0.000 1.121 12 G CA 0.630 45.707 45.100 -0.039 0.000 0.766 12 G HN 0.643 nan 8.290 nan 0.000 0.553 13 R N -0.614 119.793 120.500 -0.155 0.000 2.237 13 R HA 0.117 4.457 4.340 -0.000 0.000 0.219 13 R C 1.670 177.999 176.300 0.049 0.000 1.080 13 R CA 0.798 56.832 56.100 -0.111 0.000 0.995 13 R CB -0.627 29.550 30.300 -0.206 0.000 0.875 13 R HN 0.410 nan 8.270 nan 0.000 0.462 14 F N 1.814 121.818 119.950 0.089 0.000 2.811 14 F HA 0.171 4.698 4.527 0.000 0.000 0.301 14 F C 1.807 177.602 175.800 -0.008 0.000 1.151 14 F CA -0.073 58.003 58.000 0.126 0.000 1.412 14 F CB 0.118 39.273 39.000 0.259 0.000 1.113 14 F HN 0.370 nan 8.300 nan 0.000 0.579 15 G N 2.228 111.119 108.800 0.152 0.000 2.582 15 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.288 15 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.288 15 G C -1.780 173.134 174.900 0.023 0.000 1.247 15 G CA 0.046 45.178 45.100 0.052 0.000 0.972 15 G HN 0.210 nan 8.290 nan 0.000 0.557 16 P HA 0.246 nan 4.420 nan 0.000 0.254 16 P C 0.319 177.541 177.300 -0.130 0.000 1.494 16 P CA 0.018 63.087 63.100 -0.052 0.000 0.961 16 P CB 0.126 31.799 31.700 -0.043 0.000 1.493 17 R N -0.857 119.489 120.500 -0.257 0.000 2.596 17 R HA 0.399 4.739 4.340 -0.000 0.000 0.267 17 R C 0.343 176.321 176.300 -0.538 0.000 1.026 17 R CA -0.597 55.151 56.100 -0.586 0.000 1.087 17 R CB 0.428 30.038 30.300 -1.150 0.000 1.132 17 R HN 0.028 nan 8.270 nan 0.000 0.531 18 Y N -1.093 119.149 120.300 -0.096 0.000 4.167 18 Y HA -0.332 4.218 4.550 -0.000 0.000 0.343 18 Y C 0.882 176.736 175.900 -0.076 0.000 1.160 18 Y CA 0.671 58.693 58.100 -0.130 0.000 1.963 18 Y CB -1.621 36.678 38.460 -0.270 0.000 0.922 18 Y HN 1.058 nan 8.280 nan 0.000 0.443 19 G N -0.116 108.724 108.800 0.068 0.000 2.707 19 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.686 19 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.686 19 G C 0.282 175.219 174.900 0.063 0.000 1.315 19 G CA -0.404 44.725 45.100 0.048 0.000 0.832 19 G HN 0.311 nan 8.290 nan 0.000 0.573 20 L N 0.269 121.518 121.223 0.043 0.000 1.943 20 L HA -0.132 4.208 4.340 -0.000 0.000 0.215 20 L C 3.169 180.066 176.870 0.045 0.000 1.074 20 L CA 2.484 57.350 54.840 0.044 0.000 0.759 20 L CB -0.568 41.509 42.059 0.029 0.000 0.888 20 L HN 0.778 nan 8.230 nan 0.000 0.433 21 K N 0.033 120.451 120.400 0.030 0.000 2.020 21 K HA -0.227 4.093 4.320 -0.000 0.000 0.212 21 K C 2.044 178.658 176.600 0.024 0.000 1.050 21 K CA 1.709 58.009 56.287 0.022 0.000 0.929 21 K CB -0.385 32.121 32.500 0.010 0.000 0.714 21 K HN 0.217 nan 8.250 nan 0.000 0.443 22 I N 1.367 121.950 120.570 0.021 0.000 2.087 22 I HA -0.374 3.796 4.170 -0.000 0.000 0.240 22 I C 2.592 178.741 176.117 0.054 0.000 1.054 22 I CA 1.763 63.065 61.300 0.004 0.000 1.311 22 I CB -0.272 37.711 38.000 -0.030 0.000 1.024 22 I HN 0.278 nan 8.210 nan 0.000 0.402 23 R N -0.050 120.524 120.500 0.122 0.000 2.193 23 R HA -0.002 4.338 4.340 -0.000 0.000 0.213 23 R C 1.925 178.308 176.300 0.139 0.000 1.055 23 R CA 0.708 56.944 56.100 0.228 0.000 0.995 23 R CB -0.688 29.831 30.300 0.366 0.000 0.893 23 R HN 0.163 nan 8.270 nan 0.000 0.459 24 V N 1.715 121.680 119.914 0.084 0.000 2.427 24 V HA -0.125 3.995 4.120 -0.000 0.000 0.248 24 V C 2.346 178.462 176.094 0.035 0.000 1.051 24 V CA 1.685 64.017 62.300 0.053 0.000 1.048 24 V CB -0.413 31.432 31.823 0.037 0.000 0.666 24 V HN 0.350 nan 8.190 nan 0.000 0.456 25 R N -0.885 119.630 120.500 0.025 0.000 2.153 25 R HA -0.034 4.306 4.340 -0.000 0.000 0.218 25 R C 2.159 178.446 176.300 -0.021 0.000 1.072 25 R CA 0.857 56.953 56.100 -0.006 0.000 0.990 25 R CB -0.277 30.009 30.300 -0.024 0.000 0.889 25 R HN 0.374 nan 8.270 nan 0.000 0.452 26 V N 0.969 120.896 119.914 0.021 0.000 2.427 26 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 26 V C 2.381 178.477 176.094 0.002 0.000 1.051 26 V CA 1.978 64.289 62.300 0.019 0.000 1.048 26 V CB -0.466 31.460 31.823 0.172 0.000 0.666 26 V HN 0.366 nan 8.190 nan 0.000 0.456 27 A N -0.133 122.702 122.820 0.025 0.000 1.873 27 A HA -0.212 4.108 4.320 -0.000 0.000 0.215 27 A C 1.983 179.579 177.584 0.019 0.000 1.186 27 A CA 1.898 53.944 52.037 0.016 0.000 0.616 27 A CB -0.637 18.377 19.000 0.022 0.000 0.823 27 A HN 0.508 nan 8.150 nan 0.000 0.442 28 D N -0.133 120.275 120.400 0.014 0.000 2.087 28 D HA -0.133 4.507 4.640 -0.000 0.000 0.192 28 D C 2.086 178.397 176.300 0.018 0.000 0.993 28 D CA 1.654 55.664 54.000 0.016 0.000 0.828 28 D CB -0.605 40.200 40.800 0.008 0.000 0.968 28 D HN 0.171 nan 8.370 nan 0.000 0.448 29 V N 1.094 120.991 119.914 -0.028 0.000 2.287 29 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 29 V C 2.198 178.302 176.094 0.017 0.000 1.053 29 V CA 1.811 64.070 62.300 -0.068 0.000 1.027 29 V CB -0.485 31.175 31.823 -0.272 0.000 0.646 29 V HN 0.254 nan 8.190 nan 0.000 0.447 30 E N -0.506 119.710 120.200 0.025 0.000 2.208 30 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 30 E C 2.137 178.864 176.600 0.211 0.000 0.988 30 E CA 1.103 57.606 56.400 0.171 0.000 0.828 30 E CB -0.104 29.665 29.700 0.114 0.000 0.763 30 E HN 0.644 nan 8.360 nan 0.000 0.478 31 I N 1.274 121.918 120.570 0.124 0.000 2.202 31 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 31 I C 2.262 178.465 176.117 0.143 0.000 1.091 31 I CA 1.280 62.642 61.300 0.103 0.000 1.368 31 I CB 0.109 38.144 38.000 0.058 0.000 1.058 31 I HN -0.049 nan 8.210 nan 0.000 0.410 32 K N -0.339 120.162 120.400 0.169 0.000 2.026 32 K HA -0.289 4.031 4.320 -0.000 0.000 0.208 32 K C 2.211 179.039 176.600 0.380 0.000 1.048 32 K CA 1.816 58.233 56.287 0.217 0.000 0.929 32 K CB -0.445 32.169 32.500 0.189 0.000 0.713 32 K HN 0.405 nan 8.250 nan 0.000 0.439 33 H N 1.444 120.681 119.070 0.280 0.000 2.321 33 H HA -0.109 4.447 4.556 0.000 0.000 0.295 33 H C 1.171 176.772 175.328 0.455 0.000 1.102 33 H CA 1.984 58.275 56.048 0.405 0.000 1.266 33 H CB 0.141 30.077 29.762 0.290 0.000 1.363 33 H HN 0.053 nan 8.280 nan 0.000 0.492 34 K N 0.384 120.943 120.400 0.265 0.000 2.444 34 K HA 0.072 4.392 4.320 -0.000 0.000 0.193 34 K C 0.479 177.079 176.600 -0.001 0.000 1.024 34 K CA -0.094 56.251 56.287 0.096 0.000 1.077 34 K CB 0.512 33.047 32.500 0.057 0.000 0.833 34 K HN 0.205 nan 8.250 nan 0.000 0.517 35 K N 1.715 122.082 120.400 -0.056 0.000 2.336 35 K HA 0.038 4.358 4.320 -0.000 0.000 0.262 35 K C -0.135 176.086 176.600 -0.632 0.000 0.992 35 K CA 0.291 56.418 56.287 -0.268 0.000 0.927 35 K CB 0.430 32.816 32.500 -0.190 0.000 0.956 35 K HN -0.048 nan 8.250 nan 0.000 0.495 36 K N 2.457 122.619 120.400 -0.397 0.000 2.368 36 K HA 0.069 4.389 4.320 -0.000 0.000 0.282 36 K C -0.345 175.997 176.600 -0.429 0.000 1.035 36 K CA 0.009 56.108 56.287 -0.312 0.000 0.973 36 K CB 0.388 32.799 32.500 -0.149 0.000 0.957 36 K HN 0.434 nan 8.250 nan 0.000 0.474 37 H N 2.034 121.111 119.070 0.012 0.000 2.572 37 H HA 0.214 4.770 4.556 0.000 0.000 0.359 37 H C -0.552 174.772 175.328 -0.007 0.000 1.134 37 H CA -0.816 55.217 56.048 -0.026 0.000 1.187 37 H CB 1.507 31.224 29.762 -0.076 0.000 1.597 37 H HN 0.310 nan 8.280 nan 0.000 0.524 38 K N 1.583 122.041 120.400 0.096 0.000 2.310 38 K HA 0.145 4.465 4.320 -0.000 0.000 0.290 38 K C 0.209 176.858 176.600 0.082 0.000 1.077 38 K CA -0.269 56.054 56.287 0.060 0.000 0.922 38 K CB 0.655 33.165 32.500 0.016 0.000 1.057 38 K HN 0.434 nan 8.250 nan 0.000 0.479 39 C N 5.263 124.639 119.300 0.127 0.000 2.563 39 C HA 0.040 4.500 4.460 -0.000 0.000 0.411 39 C C -0.936 174.121 174.990 0.112 0.000 1.386 39 C CA -1.279 57.835 59.018 0.159 0.000 1.703 39 C CB -0.006 27.859 27.740 0.209 0.000 2.596 39 C HN 0.733 nan 8.230 nan 0.000 0.605 40 P HA -0.058 nan 4.420 nan 0.000 0.217 40 P C 1.661 178.933 177.300 -0.047 0.000 1.154 40 P CA 0.871 64.010 63.100 0.066 0.000 0.841 40 P CB 0.068 31.862 31.700 0.157 0.000 0.788 41 V N 0.459 120.258 119.914 -0.191 0.000 2.221 41 V HA -0.198 3.922 4.120 -0.000 0.000 0.240 41 V C 2.036 178.069 176.094 -0.103 0.000 1.041 41 V CA 1.961 64.072 62.300 -0.314 0.000 0.991 41 V CB -1.116 30.334 31.823 -0.621 0.000 0.634 41 V HN 0.261 nan 8.190 nan 0.000 0.450 42 C N 0.139 119.430 119.300 -0.014 0.000 2.749 42 C HA 0.636 5.096 4.460 -0.000 0.000 0.296 42 C C 1.804 176.859 174.990 0.108 0.000 2.037 42 C CA 0.095 59.160 59.018 0.078 0.000 1.942 42 C CB 0.080 27.926 27.740 0.176 0.000 1.929 42 C HN 0.611 nan 8.230 nan 0.000 0.552 43 G N -1.484 107.421 108.800 0.175 0.000 3.274 43 G HA2 0.323 4.283 3.960 -0.000 0.000 0.250 43 G HA3 0.323 4.283 3.960 -0.000 0.000 0.250 43 G C -0.068 174.913 174.900 0.135 0.000 1.024 43 G CA -0.038 45.137 45.100 0.125 0.000 0.840 43 G HN 0.528 nan 8.290 nan 0.000 0.522 44 F N 1.707 121.655 119.950 -0.003 0.000 2.518 44 F HA 0.292 4.819 4.527 -0.000 0.000 0.359 44 F C 1.144 176.941 175.800 -0.005 0.000 1.118 44 F CA -0.022 57.953 58.000 -0.042 0.000 1.287 44 F CB 1.092 40.006 39.000 -0.144 0.000 1.132 44 F HN -0.155 nan 8.300 nan 0.000 0.587 45 K N 4.511 124.871 120.400 -0.068 0.000 2.502 45 K HA 0.125 4.445 4.320 -0.000 0.000 0.244 45 K C -0.197 176.445 176.600 0.070 0.000 1.249 45 K CA 0.145 56.422 56.287 -0.017 0.000 1.193 45 K CB -0.049 32.383 32.500 -0.113 0.000 1.674 45 K HN 0.514 nan 8.250 nan 0.000 0.302 46 K N 1.681 122.181 120.400 0.167 0.000 2.972 46 K HA 0.231 4.551 4.320 -0.000 0.000 0.209 46 K C -0.558 176.162 176.600 0.200 0.000 1.128 46 K CA -0.197 56.200 56.287 0.185 0.000 1.024 46 K CB 0.649 33.293 32.500 0.239 0.000 0.754 46 K HN 0.177 nan 8.250 nan 0.000 0.454 47 L N 1.743 123.095 121.223 0.215 0.000 2.275 47 L HA 0.398 4.738 4.340 -0.000 0.000 0.288 47 L C -0.048 177.038 176.870 0.361 0.000 1.046 47 L CA -0.391 54.616 54.840 0.278 0.000 0.805 47 L CB 0.862 43.081 42.059 0.267 0.000 1.193 47 L HN -0.006 nan 8.230 nan 0.000 0.426 48 K N 3.237 123.841 120.400 0.339 0.000 2.426 48 K HA 0.426 4.746 4.320 -0.000 0.000 0.251 48 K C -0.696 176.054 176.600 0.250 0.000 0.941 48 K CA -1.054 55.419 56.287 0.310 0.000 0.808 48 K CB 2.862 35.446 32.500 0.141 0.000 1.265 48 K HN 0.458 nan 8.250 nan 0.000 0.432 49 R N 1.007 121.517 120.500 0.016 0.000 2.489 49 R HA 0.078 4.418 4.340 -0.000 0.000 0.287 49 R C 0.252 176.335 176.300 -0.361 0.000 1.053 49 R CA 0.427 56.144 56.100 -0.637 0.000 1.036 49 R CB 0.863 30.575 30.300 -0.981 0.000 0.966 49 R HN 0.871 nan 8.270 nan 0.000 0.432 50 A N 3.037 125.630 122.820 -0.378 0.000 2.140 50 A HA 0.314 4.634 4.320 -0.000 0.000 0.209 50 A C 0.647 178.104 177.584 -0.211 0.000 1.181 50 A CA 0.869 52.780 52.037 -0.211 0.000 0.824 50 A CB 0.570 19.484 19.000 -0.144 0.000 0.879 50 A HN 0.831 nan 8.150 nan 0.000 0.480 51 G N -1.916 106.702 108.800 -0.304 0.000 2.325 51 G HA2 0.377 4.337 3.960 -0.000 0.000 0.295 51 G HA3 0.377 4.337 3.960 -0.000 0.000 0.295 51 G C -0.918 173.809 174.900 -0.288 0.000 1.274 51 G CA -0.017 44.950 45.100 -0.222 0.000 0.857 51 G HN 0.046 nan 8.290 nan 0.000 0.499 52 T N 1.346 115.780 114.554 -0.200 0.000 2.736 52 T HA 0.387 4.737 4.350 -0.000 0.000 0.275 52 T C 1.602 176.163 174.700 -0.232 0.000 0.962 52 T CA 2.119 64.087 62.100 -0.220 0.000 1.214 52 T CB -0.015 68.762 68.868 -0.151 0.000 0.904 52 T HN 2.292 nan 8.240 nan 0.000 0.529 53 G N 3.829 112.462 108.800 -0.279 0.000 2.168 53 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.263 53 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.263 53 G C 0.156 174.965 174.900 -0.152 0.000 0.977 53 G CA -0.180 44.846 45.100 -0.124 0.000 0.659 53 G HN 0.724 nan 8.290 nan 0.000 0.533 54 I N -0.276 120.044 120.570 -0.417 0.000 2.362 54 I HA 0.580 4.750 4.170 -0.000 0.000 0.289 54 I C -0.222 175.564 176.117 -0.552 0.000 0.994 54 I CA -0.973 60.139 61.300 -0.313 0.000 1.158 54 I CB 0.916 38.789 38.000 -0.212 0.000 1.315 54 I HN 0.099 nan 8.210 nan 0.000 0.451 55 W N 6.842 128.098 121.300 -0.075 0.000 2.761 55 W HA 0.744 5.404 4.660 -0.000 0.000 0.340 55 W C -0.305 176.173 176.519 -0.068 0.000 1.072 55 W CA -0.572 56.739 57.345 -0.058 0.000 1.215 55 W CB 1.510 30.936 29.460 -0.056 0.000 1.420 55 W HN 0.187 nan 8.180 nan 0.000 0.519 56 M N 2.468 122.194 119.600 0.211 0.000 2.484 56 M HA 0.463 4.943 4.480 -0.000 0.000 0.289 56 M C -1.491 174.917 176.300 0.180 0.000 1.206 56 M CA -0.616 54.763 55.300 0.131 0.000 0.892 56 M CB 1.850 34.486 32.600 0.059 0.000 1.712 56 M HN 0.627 nan 8.290 nan 0.000 0.462 57 C N 2.730 122.142 119.300 0.186 0.000 2.265 57 C HA 0.602 5.062 4.460 -0.000 0.000 0.332 57 C C 1.558 176.647 174.990 0.166 0.000 1.248 57 C CA -0.050 59.093 59.018 0.209 0.000 1.727 57 C CB -0.234 27.658 27.740 0.254 0.000 2.348 57 C HN 1.066 nan 8.230 nan 0.000 0.519 58 G N 2.649 111.544 108.800 0.159 0.000 2.559 58 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.216 58 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.216 58 G C 1.249 176.231 174.900 0.136 0.000 1.126 58 G CA 1.079 46.252 45.100 0.123 0.000 0.778 58 G HN 0.945 nan 8.290 nan 0.000 0.543 59 H N 0.329 119.431 119.070 0.054 0.000 2.287 59 H HA -0.059 4.497 4.556 -0.000 0.000 0.309 59 H C 2.460 177.781 175.328 -0.011 0.000 1.059 59 H CA 1.798 57.842 56.048 -0.005 0.000 1.357 59 H CB -0.390 29.346 29.762 -0.042 0.000 1.409 59 H HN 0.266 nan 8.280 nan 0.000 0.515 60 C N -1.344 117.921 119.300 -0.059 0.000 2.926 60 C HA 0.615 5.075 4.460 -0.000 0.000 0.272 60 C C 1.980 176.972 174.990 0.004 0.000 1.249 60 C CA 0.358 59.303 59.018 -0.123 0.000 1.691 60 C CB -0.003 27.694 27.740 -0.072 0.000 1.983 60 C HN 0.838 nan 8.230 nan 0.000 0.615 61 G N -0.158 108.684 108.800 0.070 0.000 2.176 61 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.253 61 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.253 61 G C -0.081 174.905 174.900 0.143 0.000 0.979 61 G CA 0.311 45.462 45.100 0.084 0.000 0.641 61 G HN 0.829 nan 8.290 nan 0.000 0.530 62 Y N 1.895 122.216 120.300 0.036 0.000 2.805 62 Y HA 0.359 4.909 4.550 0.000 0.000 0.331 62 Y C 0.745 176.684 175.900 0.065 0.000 1.241 62 Y CA 0.549 58.676 58.100 0.045 0.000 1.546 62 Y CB 0.377 38.868 38.460 0.053 0.000 1.248 62 Y HN 0.223 nan 8.280 nan 0.000 0.559 63 K N 8.156 128.368 120.400 -0.314 0.000 2.316 63 K HA 0.475 4.795 4.320 -0.000 0.000 0.267 63 K C -1.128 175.166 176.600 -0.510 0.000 1.025 63 K CA -0.528 55.591 56.287 -0.280 0.000 0.896 63 K CB 0.310 32.730 32.500 -0.134 0.000 1.124 63 K HN 0.724 nan 8.250 nan 0.000 0.451 64 I N 0.729 121.089 120.570 -0.351 0.000 2.750 64 I HA 0.611 4.781 4.170 -0.000 0.000 0.308 64 I C -0.276 175.842 176.117 0.002 0.000 1.016 64 I CA -1.392 59.755 61.300 -0.255 0.000 1.098 64 I CB 2.016 39.918 38.000 -0.163 0.000 1.279 64 I HN 0.424 nan 8.210 nan 0.000 0.454 65 A N 2.487 125.313 122.820 0.011 0.000 2.274 65 A HA 0.855 5.175 4.320 -0.000 0.000 0.309 65 A C 0.112 177.766 177.584 0.117 0.000 1.226 65 A CA 0.018 52.097 52.037 0.070 0.000 0.853 65 A CB 0.413 19.427 19.000 0.023 0.000 1.146 65 A HN 1.062 nan 8.150 nan 0.000 0.518 66 G N 0.780 109.725 108.800 0.241 0.000 3.058 66 G HA2 0.638 4.598 3.960 -0.000 0.000 0.282 66 G HA3 0.638 4.598 3.960 -0.000 0.000 0.282 66 G C 0.249 175.273 174.900 0.207 0.000 1.248 66 G CA -0.014 45.178 45.100 0.152 0.000 0.822 66 G HN 1.151 nan 8.290 nan 0.000 0.579 67 G N -1.617 107.284 108.800 0.169 0.000 2.611 67 G HA2 0.345 4.305 3.960 -0.000 0.000 0.273 67 G HA3 0.345 4.305 3.960 -0.000 0.000 0.273 67 G C 0.959 175.974 174.900 0.192 0.000 1.305 67 G CA 0.463 45.644 45.100 0.135 0.000 1.010 67 G HN 0.673 nan 8.290 nan 0.000 0.509 68 C N -1.927 117.330 119.300 -0.072 0.000 2.475 68 C HA 0.143 4.603 4.460 -0.000 0.000 0.279 68 C C 1.621 176.307 174.990 -0.506 0.000 1.322 68 C CA 0.503 59.250 59.018 -0.451 0.000 1.734 68 C CB -1.034 26.148 27.740 -0.931 0.000 2.005 68 C HN 0.625 nan 8.230 nan 0.000 0.495 69 Y N -0.343 120.105 120.300 0.246 0.000 2.588 69 Y HA 0.340 4.890 4.550 -0.000 0.000 0.247 69 Y C 0.471 176.723 175.900 0.588 0.000 1.157 69 Y CA -0.210 58.048 58.100 0.263 0.000 1.215 69 Y CB -0.045 38.328 38.460 -0.144 0.000 1.245 69 Y HN 0.328 nan 8.280 nan 0.000 0.534 70 Q N 0.978 121.099 119.800 0.536 0.000 2.340 70 Q HA 0.251 4.591 4.340 -0.000 0.000 0.276 70 Q C -2.351 173.354 176.000 -0.491 0.000 1.048 70 Q CA -2.198 53.585 55.803 -0.033 0.000 0.832 70 Q CB 2.815 31.541 28.738 -0.021 0.000 1.373 70 Q HN -0.194 nan 8.270 nan 0.000 0.409 71 P HA -0.126 nan 4.420 nan 0.000 0.221 71 P C -0.541 176.418 177.300 -0.570 0.000 1.150 71 P CA 1.119 63.340 63.100 -1.464 0.000 0.800 71 P CB 0.695 31.522 31.700 -1.455 0.000 0.787 72 E N -0.261 119.715 120.200 -0.373 0.000 2.248 72 E HA 0.342 4.692 4.350 -0.000 0.000 0.267 72 E C -0.237 176.300 176.600 -0.104 0.000 0.877 72 E CA -0.591 55.701 56.400 -0.181 0.000 0.759 72 E CB 1.993 31.608 29.700 -0.141 0.000 1.182 72 E HN -0.015 nan 8.360 nan 0.000 0.418 73 T N -1.937 112.585 114.554 -0.053 0.000 2.945 73 T HA 0.231 4.581 4.350 -0.000 0.000 0.286 73 T C 1.222 175.915 174.700 -0.011 0.000 1.025 73 T CA -0.797 61.294 62.100 -0.016 0.000 1.039 73 T CB 1.349 70.218 68.868 0.002 0.000 1.068 73 T HN 0.137 nan 8.240 nan 0.000 0.497 74 V N 1.424 121.338 119.914 0.000 0.000 2.568 74 V HA -0.130 3.990 4.120 -0.000 0.000 0.253 74 V C 2.901 178.995 176.094 -0.000 0.000 1.072 74 V CA 2.277 64.578 62.300 0.000 0.000 1.084 74 V CB -1.575 30.252 31.823 0.007 0.000 0.676 74 V HN 1.062 nan 8.190 nan 0.000 0.469 75 A N 0.365 123.187 122.820 0.002 0.000 1.975 75 A HA 0.140 4.460 4.320 -0.000 0.000 0.215 75 A C 2.388 179.971 177.584 -0.001 0.000 1.170 75 A CA 1.239 53.277 52.037 0.002 0.000 0.656 75 A CB -0.855 18.148 19.000 0.006 0.000 0.821 75 A HN 0.494 nan 8.150 nan 0.000 0.449 76 G N 0.085 108.882 108.800 -0.005 0.000 2.432 76 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.219 76 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.219 76 G C 1.625 176.521 174.900 -0.008 0.000 1.135 76 G CA 1.046 46.142 45.100 -0.007 0.000 0.767 76 G HN 0.564 nan 8.290 nan 0.000 0.550 77 K N 0.470 120.863 120.400 -0.010 0.000 2.103 77 K HA 0.152 4.472 4.320 -0.000 0.000 0.204 77 K C 2.901 179.498 176.600 -0.004 0.000 1.052 77 K CA 0.786 57.068 56.287 -0.009 0.000 0.945 77 K CB -0.147 32.346 32.500 -0.012 0.000 0.722 77 K HN 0.239 nan 8.250 nan 0.000 0.443 78 A N 1.252 124.071 122.820 -0.002 0.000 2.019 78 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 78 A C 2.318 179.903 177.584 0.001 0.000 1.164 78 A CA 1.222 53.259 52.037 -0.000 0.000 0.644 78 A CB -0.595 18.405 19.000 0.001 0.000 0.805 78 A HN 0.053 nan 8.150 nan 0.000 0.449 79 V N 0.121 120.035 119.914 0.001 0.000 2.261 79 V HA -0.365 3.755 4.120 -0.000 0.000 0.246 79 V C 2.619 178.715 176.094 0.003 0.000 1.047 79 V CA 2.306 64.607 62.300 0.003 0.000 1.015 79 V CB -0.842 30.983 31.823 0.004 0.000 0.642 79 V HN 0.606 nan 8.190 nan 0.000 0.446 80 M N -0.343 119.259 119.600 0.002 0.000 2.089 80 M HA -0.295 4.185 4.480 -0.000 0.000 0.257 80 M C 2.139 178.441 176.300 0.002 0.000 1.071 80 M CA 2.159 57.461 55.300 0.003 0.000 1.096 80 M CB -0.713 31.888 32.600 0.001 0.000 1.330 80 M HN 0.335 nan 8.290 nan 0.000 0.403 81 K N 0.746 121.147 120.400 0.001 0.000 1.969 81 K HA 0.057 4.377 4.320 -0.000 0.000 0.220 81 K C 1.281 177.882 176.600 0.002 0.000 1.040 81 K CA 0.830 57.118 56.287 0.001 0.000 0.981 81 K CB -0.751 31.750 32.500 0.000 0.000 0.746 81 K HN 0.304 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 0.002 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