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 1m90_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 0.000 176.194 176.300 -0.177 0.000 0.000 10 R CA 0.000 56.051 56.100 -0.081 0.000 0.000 10 R CB 0.000 30.276 30.300 -0.039 0.000 0.000 11 T N -0.031 114.433 114.554 -0.149 0.000 3.051 11 T HA 0.036 4.386 4.350 -0.000 0.000 0.269 11 T C 1.500 176.104 174.700 -0.159 0.000 1.127 11 T CA 1.422 63.397 62.100 -0.209 0.000 1.107 11 T CB -0.787 68.098 68.868 0.029 0.000 0.898 11 T HN 0.572 nan 8.240 nan 0.000 0.517 12 G N 1.951 110.693 108.800 -0.096 0.000 2.501 12 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.220 12 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.220 12 G C 1.570 176.444 174.900 -0.042 0.000 1.114 12 G CA 0.676 45.753 45.100 -0.039 0.000 0.757 12 G HN 0.640 nan 8.290 nan 0.000 0.559 13 R N -0.695 119.722 120.500 -0.139 0.000 2.189 13 R HA 0.144 4.484 4.340 -0.000 0.000 0.218 13 R C 1.774 178.127 176.300 0.089 0.000 1.074 13 R CA 0.703 56.754 56.100 -0.080 0.000 0.991 13 R CB -0.626 29.575 30.300 -0.165 0.000 0.883 13 R HN 0.403 nan 8.270 nan 0.000 0.457 14 F N 1.934 121.931 119.950 0.079 0.000 2.748 14 F HA 0.119 4.646 4.527 0.000 0.000 0.299 14 F C 1.794 177.573 175.800 -0.035 0.000 1.154 14 F CA 0.013 58.074 58.000 0.102 0.000 1.446 14 F CB 0.019 39.152 39.000 0.221 0.000 1.112 14 F HN 0.392 nan 8.300 nan 0.000 0.584 15 G N 2.017 110.904 108.800 0.145 0.000 2.582 15 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.288 15 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.288 15 G C -1.753 173.154 174.900 0.012 0.000 1.247 15 G CA 0.013 45.140 45.100 0.044 0.000 0.972 15 G HN 0.201 nan 8.290 nan 0.000 0.557 16 P HA 0.204 nan 4.420 nan 0.000 0.258 16 P C 0.464 177.685 177.300 -0.131 0.000 1.416 16 P CA 0.053 63.120 63.100 -0.056 0.000 0.927 16 P CB 0.154 31.826 31.700 -0.047 0.000 1.444 17 R N -0.792 119.546 120.500 -0.270 0.000 2.543 17 R HA 0.325 4.665 4.340 -0.000 0.000 0.268 17 R C 0.448 176.407 176.300 -0.568 0.000 1.067 17 R CA -0.482 55.260 56.100 -0.597 0.000 1.142 17 R CB 0.138 29.741 30.300 -1.162 0.000 1.110 17 R HN 0.050 nan 8.270 nan 0.000 0.549 18 Y N -1.274 118.966 120.300 -0.099 0.000 4.545 18 Y HA -0.338 4.212 4.550 -0.000 0.000 0.306 18 Y C 0.920 176.777 175.900 -0.070 0.000 1.060 18 Y CA 0.647 58.670 58.100 -0.129 0.000 1.834 18 Y CB -1.715 36.584 38.460 -0.268 0.000 1.008 18 Y HN 1.068 nan 8.280 nan 0.000 0.436 19 G N -0.186 108.654 108.800 0.067 0.000 2.756 19 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.678 19 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.678 19 G C 0.293 175.232 174.900 0.066 0.000 1.349 19 G CA -0.390 44.740 45.100 0.050 0.000 0.847 19 G HN 0.298 nan 8.290 nan 0.000 0.548 20 L N 0.230 121.480 121.223 0.046 0.000 1.932 20 L HA -0.113 4.227 4.340 -0.000 0.000 0.217 20 L C 3.166 180.065 176.870 0.049 0.000 1.077 20 L CA 2.448 57.315 54.840 0.046 0.000 0.765 20 L CB -0.597 41.480 42.059 0.030 0.000 0.888 20 L HN 0.781 nan 8.230 nan 0.000 0.433 21 K N 0.061 120.481 120.400 0.034 0.000 2.034 21 K HA -0.236 4.084 4.320 -0.000 0.000 0.214 21 K C 2.019 178.638 176.600 0.031 0.000 1.051 21 K CA 1.779 58.081 56.287 0.026 0.000 0.931 21 K CB -0.419 32.090 32.500 0.014 0.000 0.715 21 K HN 0.224 nan 8.250 nan 0.000 0.446 22 I N 1.323 121.912 120.570 0.031 0.000 2.087 22 I HA -0.374 3.796 4.170 -0.000 0.000 0.240 22 I C 2.629 178.792 176.117 0.078 0.000 1.054 22 I CA 1.783 63.095 61.300 0.021 0.000 1.311 22 I CB -0.340 37.654 38.000 -0.011 0.000 1.024 22 I HN 0.285 nan 8.210 nan 0.000 0.402 23 R N 0.160 120.748 120.500 0.147 0.000 2.193 23 R HA -0.015 4.325 4.340 -0.000 0.000 0.213 23 R C 1.981 178.367 176.300 0.143 0.000 1.055 23 R CA 0.809 57.059 56.100 0.249 0.000 0.995 23 R CB -0.797 29.732 30.300 0.382 0.000 0.893 23 R HN 0.161 nan 8.270 nan 0.000 0.459 24 V N 1.838 121.805 119.914 0.088 0.000 2.427 24 V HA -0.157 3.963 4.120 -0.000 0.000 0.248 24 V C 2.406 178.522 176.094 0.036 0.000 1.051 24 V CA 1.785 64.117 62.300 0.054 0.000 1.048 24 V CB -0.459 31.387 31.823 0.038 0.000 0.666 24 V HN 0.359 nan 8.190 nan 0.000 0.456 25 R N -0.784 119.733 120.500 0.028 0.000 2.148 25 R HA -0.046 4.294 4.340 -0.000 0.000 0.223 25 R C 2.144 178.431 176.300 -0.021 0.000 1.088 25 R CA 0.936 57.033 56.100 -0.004 0.000 0.985 25 R CB -0.302 29.986 30.300 -0.020 0.000 0.880 25 R HN 0.396 nan 8.270 nan 0.000 0.451 26 V N 0.921 120.849 119.914 0.023 0.000 2.453 26 V HA -0.183 3.937 4.120 -0.000 0.000 0.247 26 V C 2.395 178.486 176.094 -0.005 0.000 1.048 26 V CA 1.902 64.213 62.300 0.019 0.000 1.049 26 V CB -0.484 31.444 31.823 0.175 0.000 0.672 26 V HN 0.351 nan 8.190 nan 0.000 0.457 27 A N 0.103 122.933 122.820 0.016 0.000 1.855 27 A HA -0.225 4.095 4.320 -0.000 0.000 0.215 27 A C 1.982 179.574 177.584 0.014 0.000 1.191 27 A CA 1.977 54.018 52.037 0.007 0.000 0.613 27 A CB -0.753 18.256 19.000 0.015 0.000 0.829 27 A HN 0.497 nan 8.150 nan 0.000 0.442 28 D N -0.197 120.209 120.400 0.011 0.000 2.126 28 D HA -0.150 4.490 4.640 -0.000 0.000 0.190 28 D C 2.050 178.360 176.300 0.016 0.000 1.001 28 D CA 1.700 55.709 54.000 0.015 0.000 0.841 28 D CB -0.608 40.195 40.800 0.006 0.000 0.949 28 D HN 0.171 nan 8.370 nan 0.000 0.446 29 V N 0.994 120.890 119.914 -0.031 0.000 2.255 29 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 29 V C 2.209 178.318 176.094 0.025 0.000 1.051 29 V CA 1.908 64.166 62.300 -0.069 0.000 1.018 29 V CB -0.523 31.128 31.823 -0.288 0.000 0.641 29 V HN 0.266 nan 8.190 nan 0.000 0.445 30 E N -0.457 119.757 120.200 0.023 0.000 2.204 30 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 30 E C 2.127 178.853 176.600 0.209 0.000 0.989 30 E CA 1.264 57.765 56.400 0.168 0.000 0.824 30 E CB -0.150 29.612 29.700 0.103 0.000 0.756 30 E HN 0.648 nan 8.360 nan 0.000 0.477 31 I N 1.220 121.864 120.570 0.124 0.000 2.202 31 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 31 I C 2.292 178.497 176.117 0.146 0.000 1.091 31 I CA 1.253 62.615 61.300 0.104 0.000 1.368 31 I CB 0.100 38.135 38.000 0.058 0.000 1.058 31 I HN -0.052 nan 8.210 nan 0.000 0.410 32 K N -0.335 120.166 120.400 0.168 0.000 2.063 32 K HA -0.299 4.021 4.320 -0.000 0.000 0.208 32 K C 2.203 179.028 176.600 0.376 0.000 1.048 32 K CA 1.879 58.294 56.287 0.215 0.000 0.928 32 K CB -0.448 32.162 32.500 0.183 0.000 0.713 32 K HN 0.406 nan 8.250 nan 0.000 0.442 33 H N 1.441 120.674 119.070 0.273 0.000 2.289 33 H HA -0.121 4.435 4.556 -0.000 0.000 0.294 33 H C 1.170 176.778 175.328 0.466 0.000 1.095 33 H CA 2.058 58.344 56.048 0.396 0.000 1.256 33 H CB 0.119 30.054 29.762 0.288 0.000 1.359 33 H HN 0.057 nan 8.280 nan 0.000 0.487 34 K N 0.466 121.027 120.400 0.267 0.000 2.444 34 K HA 0.069 4.389 4.320 -0.000 0.000 0.193 34 K C 0.503 177.115 176.600 0.020 0.000 1.024 34 K CA -0.089 56.262 56.287 0.106 0.000 1.077 34 K CB 0.486 33.023 32.500 0.062 0.000 0.833 34 K HN 0.226 nan 8.250 nan 0.000 0.517 35 K N 1.689 122.073 120.400 -0.027 0.000 2.286 35 K HA 0.029 4.349 4.320 -0.000 0.000 0.256 35 K C -0.124 176.090 176.600 -0.642 0.000 0.999 35 K CA 0.343 56.470 56.287 -0.266 0.000 0.908 35 K CB 0.392 32.773 32.500 -0.199 0.000 0.981 35 K HN -0.047 nan 8.250 nan 0.000 0.500 36 K N 2.340 122.487 120.400 -0.422 0.000 2.322 36 K HA 0.092 4.412 4.320 -0.000 0.000 0.283 36 K C -0.381 175.931 176.600 -0.480 0.000 1.042 36 K CA -0.105 55.976 56.287 -0.343 0.000 0.958 36 K CB 0.441 32.843 32.500 -0.163 0.000 0.984 36 K HN 0.431 nan 8.250 nan 0.000 0.473 37 H N 2.024 121.096 119.070 0.002 0.000 2.524 37 H HA 0.214 4.770 4.556 0.000 0.000 0.353 37 H C -0.558 174.763 175.328 -0.012 0.000 1.136 37 H CA -0.827 55.199 56.048 -0.036 0.000 1.193 37 H CB 1.495 31.200 29.762 -0.095 0.000 1.558 37 H HN 0.311 nan 8.280 nan 0.000 0.515 38 K N 1.564 122.017 120.400 0.089 0.000 2.310 38 K HA 0.142 4.462 4.320 -0.000 0.000 0.290 38 K C 0.225 176.874 176.600 0.082 0.000 1.077 38 K CA -0.280 56.041 56.287 0.057 0.000 0.922 38 K CB 0.600 33.109 32.500 0.015 0.000 1.057 38 K HN 0.448 nan 8.250 nan 0.000 0.479 39 C N 5.326 124.702 119.300 0.127 0.000 2.563 39 C HA 0.026 4.486 4.460 -0.000 0.000 0.411 39 C C -0.929 174.126 174.990 0.108 0.000 1.386 39 C CA -1.235 57.877 59.018 0.157 0.000 1.703 39 C CB -0.020 27.841 27.740 0.202 0.000 2.596 39 C HN 0.735 nan 8.230 nan 0.000 0.605 40 P HA -0.063 nan 4.420 nan 0.000 0.218 40 P C 1.679 178.945 177.300 -0.057 0.000 1.152 40 P CA 0.912 64.049 63.100 0.062 0.000 0.826 40 P CB 0.075 31.871 31.700 0.160 0.000 0.790 41 V N 0.249 120.033 119.914 -0.217 0.000 2.231 41 V HA -0.182 3.938 4.120 -0.000 0.000 0.240 41 V C 2.003 178.028 176.094 -0.116 0.000 1.039 41 V CA 1.894 63.993 62.300 -0.336 0.000 0.998 41 V CB -0.989 30.435 31.823 -0.666 0.000 0.639 41 V HN 0.261 nan 8.190 nan 0.000 0.451 42 C N 0.110 119.394 119.300 -0.026 0.000 2.672 42 C HA 0.654 5.114 4.460 -0.000 0.000 0.317 42 C C 1.750 176.800 174.990 0.099 0.000 2.142 42 C CA 0.113 59.172 59.018 0.068 0.000 1.910 42 C CB 0.297 28.135 27.740 0.164 0.000 1.919 42 C HN 0.591 nan 8.230 nan 0.000 0.515 43 G N -1.214 107.686 108.800 0.166 0.000 3.441 43 G HA2 0.329 4.289 3.960 -0.000 0.000 0.263 43 G HA3 0.329 4.289 3.960 -0.000 0.000 0.263 43 G C -0.124 174.863 174.900 0.144 0.000 1.014 43 G CA -0.022 45.151 45.100 0.123 0.000 0.833 43 G HN 0.528 nan 8.290 nan 0.000 0.514 44 F N 1.616 121.560 119.950 -0.009 0.000 2.459 44 F HA 0.317 4.844 4.527 -0.000 0.000 0.346 44 F C 1.149 176.942 175.800 -0.011 0.000 1.128 44 F CA -0.144 57.826 58.000 -0.051 0.000 1.268 44 F CB 1.157 40.062 39.000 -0.158 0.000 1.161 44 F HN -0.157 nan 8.300 nan 0.000 0.583 45 K N 4.304 124.669 120.400 -0.057 0.000 2.751 45 K HA 0.119 4.439 4.320 -0.000 0.000 0.252 45 K C -0.201 176.438 176.600 0.066 0.000 1.277 45 K CA 0.165 56.442 56.287 -0.017 0.000 1.226 45 K CB -0.070 32.360 32.500 -0.116 0.000 1.658 45 K HN 0.500 nan 8.250 nan 0.000 0.303 46 K N 1.650 122.149 120.400 0.165 0.000 2.934 46 K HA 0.235 4.555 4.320 -0.000 0.000 0.210 46 K C -0.566 176.152 176.600 0.197 0.000 1.122 46 K CA -0.189 56.207 56.287 0.182 0.000 1.033 46 K CB 0.623 33.268 32.500 0.241 0.000 0.779 46 K HN 0.169 nan 8.250 nan 0.000 0.459 47 L N 1.770 123.118 121.223 0.209 0.000 2.264 47 L HA 0.392 4.732 4.340 -0.000 0.000 0.289 47 L C -0.031 177.054 176.870 0.359 0.000 1.044 47 L CA -0.414 54.591 54.840 0.276 0.000 0.807 47 L CB 0.849 43.068 42.059 0.265 0.000 1.192 47 L HN -0.007 nan 8.230 nan 0.000 0.425 48 K N 3.221 123.826 120.400 0.341 0.000 2.375 48 K HA 0.437 4.757 4.320 -0.000 0.000 0.249 48 K C -0.684 176.071 176.600 0.258 0.000 0.942 48 K CA -1.063 55.410 56.287 0.309 0.000 0.806 48 K CB 2.796 35.381 32.500 0.143 0.000 1.227 48 K HN 0.440 nan 8.250 nan 0.000 0.430 49 R N 1.153 121.661 120.500 0.014 0.000 2.401 49 R HA 0.106 4.446 4.340 -0.000 0.000 0.299 49 R C 0.293 176.383 176.300 -0.351 0.000 1.064 49 R CA 0.323 56.059 56.100 -0.608 0.000 1.000 49 R CB 0.881 30.630 30.300 -0.918 0.000 0.973 49 R HN 0.865 nan 8.270 nan 0.000 0.438 50 A N 3.191 125.796 122.820 -0.358 0.000 2.169 50 A HA 0.292 4.612 4.320 -0.000 0.000 0.210 50 A C 0.727 178.186 177.584 -0.207 0.000 1.168 50 A CA 0.920 52.835 52.037 -0.203 0.000 0.813 50 A CB 0.442 19.357 19.000 -0.142 0.000 0.861 50 A HN 0.844 nan 8.150 nan 0.000 0.481 51 G N -2.107 106.511 108.800 -0.303 0.000 2.317 51 G HA2 0.352 4.312 3.960 -0.000 0.000 0.293 51 G HA3 0.352 4.312 3.960 -0.000 0.000 0.293 51 G C -0.828 173.899 174.900 -0.289 0.000 1.287 51 G CA -0.075 44.892 45.100 -0.221 0.000 0.850 51 G HN 0.069 nan 8.290 nan 0.000 0.515 52 T N 1.331 115.764 114.554 -0.202 0.000 2.758 52 T HA 0.389 4.739 4.350 -0.000 0.000 0.281 52 T C 1.650 176.208 174.700 -0.237 0.000 0.963 52 T CA 2.238 64.203 62.100 -0.225 0.000 1.201 52 T CB 0.044 68.817 68.868 -0.158 0.000 0.906 52 T HN 2.337 nan 8.240 nan 0.000 0.528 53 G N 3.824 112.458 108.800 -0.278 0.000 2.189 53 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.267 53 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.267 53 G C 0.184 174.984 174.900 -0.168 0.000 0.975 53 G CA -0.101 44.919 45.100 -0.134 0.000 0.644 53 G HN 0.715 nan 8.290 nan 0.000 0.537 54 I N -0.235 120.090 120.570 -0.409 0.000 2.354 54 I HA 0.601 4.771 4.170 -0.000 0.000 0.292 54 I C -0.142 175.634 176.117 -0.569 0.000 0.989 54 I CA -0.990 60.117 61.300 -0.322 0.000 1.188 54 I CB 0.926 38.800 38.000 -0.210 0.000 1.342 54 I HN 0.105 nan 8.210 nan 0.000 0.457 55 W N 6.655 127.914 121.300 -0.068 0.000 2.781 55 W HA 0.764 5.424 4.660 -0.000 0.000 0.345 55 W C -0.322 176.163 176.519 -0.057 0.000 1.085 55 W CA -0.600 56.715 57.345 -0.050 0.000 1.198 55 W CB 1.496 30.927 29.460 -0.048 0.000 1.423 55 W HN 0.184 nan 8.180 nan 0.000 0.532 56 M N 2.206 121.940 119.600 0.223 0.000 2.470 56 M HA 0.405 4.885 4.480 -0.000 0.000 0.285 56 M C -1.558 174.854 176.300 0.186 0.000 1.213 56 M CA -0.566 54.817 55.300 0.139 0.000 0.901 56 M CB 1.751 34.390 32.600 0.065 0.000 1.718 56 M HN 0.616 nan 8.290 nan 0.000 0.469 57 C N 2.763 122.180 119.300 0.196 0.000 2.303 57 C HA 0.571 5.031 4.460 -0.000 0.000 0.341 57 C C 1.618 176.709 174.990 0.168 0.000 1.244 57 C CA 0.103 59.249 59.018 0.214 0.000 1.765 57 C CB -0.215 27.678 27.740 0.256 0.000 2.379 57 C HN 1.061 nan 8.230 nan 0.000 0.530 58 G N 2.675 111.572 108.800 0.162 0.000 2.509 58 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.218 58 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.218 58 G C 1.286 176.266 174.900 0.135 0.000 1.124 58 G CA 1.066 46.240 45.100 0.124 0.000 0.776 58 G HN 0.940 nan 8.290 nan 0.000 0.547 59 H N 0.491 119.593 119.070 0.053 0.000 2.276 59 H HA -0.076 4.480 4.556 -0.000 0.000 0.307 59 H C 2.515 177.835 175.328 -0.013 0.000 1.061 59 H CA 1.848 57.891 56.048 -0.008 0.000 1.336 59 H CB -0.484 29.251 29.762 -0.045 0.000 1.396 59 H HN 0.278 nan 8.280 nan 0.000 0.503 60 C N -1.149 118.110 119.300 -0.067 0.000 2.926 60 C HA 0.589 5.049 4.460 -0.000 0.000 0.272 60 C C 1.989 176.984 174.990 0.007 0.000 1.249 60 C CA 0.368 59.315 59.018 -0.119 0.000 1.691 60 C CB -0.126 27.571 27.740 -0.073 0.000 1.983 60 C HN 0.853 nan 8.230 nan 0.000 0.615 61 G N -0.241 108.601 108.800 0.070 0.000 2.176 61 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.253 61 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.253 61 G C -0.089 174.894 174.900 0.138 0.000 0.979 61 G CA 0.318 45.467 45.100 0.082 0.000 0.641 61 G HN 0.815 nan 8.290 nan 0.000 0.530 62 Y N 1.988 122.308 120.300 0.035 0.000 2.802 62 Y HA 0.370 4.920 4.550 0.000 0.000 0.333 62 Y C 0.775 176.714 175.900 0.066 0.000 1.244 62 Y CA 0.468 58.595 58.100 0.045 0.000 1.558 62 Y CB 0.340 38.831 38.460 0.053 0.000 1.233 62 Y HN 0.212 nan 8.280 nan 0.000 0.547 63 K N 8.072 128.287 120.400 -0.309 0.000 2.293 63 K HA 0.477 4.797 4.320 -0.000 0.000 0.267 63 K C -1.047 175.266 176.600 -0.477 0.000 1.010 63 K CA -0.536 55.592 56.287 -0.266 0.000 0.875 63 K CB 0.365 32.785 32.500 -0.133 0.000 1.106 63 K HN 0.733 nan 8.250 nan 0.000 0.450 64 I N 0.492 120.878 120.570 -0.307 0.000 2.863 64 I HA 0.630 4.800 4.170 -0.000 0.000 0.311 64 I C -0.393 175.729 176.117 0.008 0.000 1.026 64 I CA -1.397 59.769 61.300 -0.223 0.000 1.077 64 I CB 2.021 39.947 38.000 -0.123 0.000 1.262 64 I HN 0.413 nan 8.210 nan 0.000 0.461 65 A N 1.964 124.797 122.820 0.020 0.000 2.276 65 A HA 0.869 5.189 4.320 -0.000 0.000 0.316 65 A C 0.043 177.704 177.584 0.128 0.000 1.229 65 A CA -0.004 52.078 52.037 0.075 0.000 0.851 65 A CB 0.428 19.443 19.000 0.024 0.000 1.165 65 A HN 1.065 nan 8.150 nan 0.000 0.513 66 G N 0.852 109.803 108.800 0.252 0.000 3.085 66 G HA2 0.642 4.602 3.960 -0.000 0.000 0.264 66 G HA3 0.642 4.602 3.960 -0.000 0.000 0.264 66 G C 0.263 175.292 174.900 0.216 0.000 1.206 66 G CA 0.004 45.209 45.100 0.175 0.000 0.809 66 G HN 1.151 nan 8.290 nan 0.000 0.592 67 G N -1.620 107.293 108.800 0.189 0.000 2.588 67 G HA2 0.353 4.313 3.960 -0.000 0.000 0.278 67 G HA3 0.353 4.313 3.960 -0.000 0.000 0.278 67 G C 0.941 175.966 174.900 0.208 0.000 1.307 67 G CA 0.448 45.635 45.100 0.146 0.000 1.016 67 G HN 0.666 nan 8.290 nan 0.000 0.503 68 C N -1.889 117.375 119.300 -0.060 0.000 2.475 68 C HA 0.135 4.595 4.460 -0.000 0.000 0.279 68 C C 1.615 176.321 174.990 -0.473 0.000 1.322 68 C CA 0.500 59.252 59.018 -0.443 0.000 1.734 68 C CB -1.048 26.124 27.740 -0.947 0.000 2.005 68 C HN 0.634 nan 8.230 nan 0.000 0.495 69 Y N -0.308 120.146 120.300 0.256 0.000 2.588 69 Y HA 0.342 4.892 4.550 -0.000 0.000 0.247 69 Y C 0.453 176.695 175.900 0.571 0.000 1.157 69 Y CA -0.208 58.067 58.100 0.291 0.000 1.215 69 Y CB -0.066 38.342 38.460 -0.086 0.000 1.245 69 Y HN 0.327 nan 8.280 nan 0.000 0.534 70 Q N 1.066 121.177 119.800 0.519 0.000 2.340 70 Q HA 0.243 4.583 4.340 -0.000 0.000 0.276 70 Q C -2.333 173.383 176.000 -0.472 0.000 1.048 70 Q CA -2.204 53.569 55.803 -0.050 0.000 0.832 70 Q CB 2.831 31.553 28.738 -0.027 0.000 1.373 70 Q HN -0.185 nan 8.270 nan 0.000 0.409 71 P HA -0.159 nan 4.420 nan 0.000 0.219 71 P C -0.519 176.448 177.300 -0.554 0.000 1.150 71 P CA 1.216 63.422 63.100 -1.490 0.000 0.814 71 P CB 0.641 31.459 31.700 -1.471 0.000 0.787 72 E N -0.185 119.790 120.200 -0.376 0.000 2.222 72 E HA 0.357 4.707 4.350 -0.000 0.000 0.267 72 E C -0.112 176.429 176.600 -0.099 0.000 0.884 72 E CA -0.601 55.693 56.400 -0.177 0.000 0.764 72 E CB 1.834 31.451 29.700 -0.138 0.000 1.169 72 E HN 0.018 nan 8.360 nan 0.000 0.413 73 T N -1.943 112.582 114.554 -0.048 0.000 2.940 73 T HA 0.224 4.574 4.350 -0.000 0.000 0.288 73 T C 1.234 175.929 174.700 -0.009 0.000 1.033 73 T CA -0.812 61.281 62.100 -0.013 0.000 1.033 73 T CB 1.335 70.207 68.868 0.007 0.000 1.079 73 T HN 0.136 nan 8.240 nan 0.000 0.496 74 V N 1.573 121.488 119.914 0.002 0.000 2.453 74 V HA -0.156 3.964 4.120 -0.000 0.000 0.252 74 V C 2.975 179.070 176.094 0.002 0.000 1.068 74 V CA 2.368 64.669 62.300 0.002 0.000 1.070 74 V CB -1.627 30.201 31.823 0.009 0.000 0.664 74 V HN 1.060 nan 8.190 nan 0.000 0.461 75 A N 0.421 123.244 122.820 0.004 0.000 1.935 75 A HA 0.117 4.438 4.320 -0.000 0.000 0.214 75 A C 2.404 179.989 177.584 0.002 0.000 1.178 75 A CA 1.310 53.349 52.037 0.004 0.000 0.640 75 A CB -0.961 18.044 19.000 0.008 0.000 0.825 75 A HN 0.504 nan 8.150 nan 0.000 0.447 76 G N 0.049 108.848 108.800 -0.002 0.000 2.448 76 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.219 76 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.219 76 G C 1.620 176.517 174.900 -0.005 0.000 1.127 76 G CA 1.073 46.170 45.100 -0.004 0.000 0.766 76 G HN 0.576 nan 8.290 nan 0.000 0.552 77 K N 0.457 120.852 120.400 -0.008 0.000 2.103 77 K HA 0.167 4.487 4.320 -0.000 0.000 0.204 77 K C 2.896 179.494 176.600 -0.002 0.000 1.052 77 K CA 0.765 57.048 56.287 -0.007 0.000 0.945 77 K CB -0.133 32.361 32.500 -0.010 0.000 0.722 77 K HN 0.239 nan 8.250 nan 0.000 0.443 78 A N 1.268 124.087 122.820 -0.001 0.000 2.019 78 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 78 A C 2.322 179.907 177.584 0.002 0.000 1.164 78 A CA 1.199 53.237 52.037 0.001 0.000 0.644 78 A CB -0.584 18.417 19.000 0.002 0.000 0.805 78 A HN 0.047 nan 8.150 nan 0.000 0.449 79 V N 0.124 120.040 119.914 0.003 0.000 2.237 79 V HA -0.370 3.750 4.120 -0.000 0.000 0.245 79 V C 2.610 178.706 176.094 0.004 0.000 1.046 79 V CA 2.325 64.627 62.300 0.004 0.000 1.007 79 V CB -0.862 30.965 31.823 0.006 0.000 0.638 79 V HN 0.606 nan 8.190 nan 0.000 0.445 80 M N -0.381 119.221 119.600 0.004 0.000 2.103 80 M HA -0.320 4.160 4.480 -0.000 0.000 0.255 80 M C 2.107 178.409 176.300 0.003 0.000 1.074 80 M CA 2.205 57.507 55.300 0.004 0.000 1.090 80 M CB -0.745 31.856 32.600 0.003 0.000 1.325 80 M HN 0.345 nan 8.290 nan 0.000 0.403 81 K N 0.652 121.053 120.400 0.002 0.000 1.978 81 K HA 0.064 4.384 4.320 -0.000 0.000 0.221 81 K C 1.259 177.860 176.600 0.003 0.000 1.036 81 K CA 0.778 57.066 56.287 0.002 0.000 0.996 81 K CB -0.753 31.748 32.500 0.001 0.000 0.755 81 K HN 0.317 nan 8.250 nan 0.000 0.445 82 A N 0.000 122.822 122.820 0.003 0.000 2.254 82 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 82 A CA 0.000 52.039 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