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 1n8r_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 0.000 176.203 176.300 -0.162 0.000 0.000 10 R CA 0.000 56.054 56.100 -0.077 0.000 0.000 10 R CB 0.000 30.277 30.300 -0.038 0.000 0.000 11 T N -0.135 114.332 114.554 -0.146 0.000 2.996 11 T HA -0.021 4.329 4.350 -0.000 0.000 0.271 11 T C 1.576 176.180 174.700 -0.160 0.000 1.126 11 T CA 1.760 63.732 62.100 -0.213 0.000 1.103 11 T CB -0.877 68.003 68.868 0.021 0.000 0.870 11 T HN 0.579 nan 8.240 nan 0.000 0.528 12 G N 2.055 110.802 108.800 -0.089 0.000 2.485 12 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.221 12 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.221 12 G C 1.523 176.407 174.900 -0.027 0.000 1.115 12 G CA 0.869 45.950 45.100 -0.030 0.000 0.751 12 G HN 0.667 nan 8.290 nan 0.000 0.567 13 R N -0.628 119.803 120.500 -0.115 0.000 2.293 13 R HA 0.115 4.455 4.340 -0.000 0.000 0.219 13 R C 1.670 178.025 176.300 0.091 0.000 1.091 13 R CA 0.817 56.877 56.100 -0.066 0.000 1.004 13 R CB -0.613 29.599 30.300 -0.147 0.000 0.865 13 R HN 0.428 nan 8.270 nan 0.000 0.469 14 F N 1.734 121.743 119.950 0.098 0.000 2.797 14 F HA 0.173 4.700 4.527 0.000 0.000 0.302 14 F C 1.798 177.587 175.800 -0.020 0.000 1.130 14 F CA -0.136 57.952 58.000 0.146 0.000 1.387 14 F CB 0.178 39.359 39.000 0.302 0.000 1.107 14 F HN 0.355 nan 8.300 nan 0.000 0.577 15 G N 2.324 111.213 108.800 0.148 0.000 2.594 15 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.297 15 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.297 15 G C -1.761 173.147 174.900 0.013 0.000 1.273 15 G CA 0.025 45.153 45.100 0.047 0.000 0.974 15 G HN 0.211 nan 8.290 nan 0.000 0.552 16 P HA 0.218 nan 4.420 nan 0.000 0.253 16 P C 0.411 177.626 177.300 -0.143 0.000 1.459 16 P CA 0.114 63.178 63.100 -0.061 0.000 0.908 16 P CB 0.086 31.758 31.700 -0.047 0.000 1.470 17 R N -1.029 119.296 120.500 -0.292 0.000 2.596 17 R HA 0.410 4.750 4.340 -0.000 0.000 0.267 17 R C 0.466 176.416 176.300 -0.584 0.000 1.026 17 R CA -0.583 55.137 56.100 -0.633 0.000 1.087 17 R CB 0.444 29.985 30.300 -1.265 0.000 1.132 17 R HN 0.030 nan 8.270 nan 0.000 0.531 18 Y N -1.168 119.070 120.300 -0.103 0.000 3.006 18 Y HA -0.355 4.195 4.550 -0.000 0.000 0.465 18 Y C 0.915 176.772 175.900 -0.072 0.000 1.308 18 Y CA 0.704 58.722 58.100 -0.138 0.000 2.396 18 Y CB -1.512 36.777 38.460 -0.285 0.000 0.909 18 Y HN 1.001 nan 8.280 nan 0.000 0.496 19 G N -0.283 108.568 108.800 0.085 0.000 2.603 19 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.686 19 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.686 19 G C 0.177 175.120 174.900 0.073 0.000 1.286 19 G CA -0.439 44.695 45.100 0.056 0.000 0.871 19 G HN 0.337 nan 8.290 nan 0.000 0.568 20 L N 0.243 121.496 121.223 0.050 0.000 1.924 20 L HA -0.147 4.193 4.340 -0.000 0.000 0.222 20 L C 3.157 180.059 176.870 0.052 0.000 1.081 20 L CA 2.543 57.413 54.840 0.049 0.000 0.780 20 L CB -0.614 41.464 42.059 0.032 0.000 0.891 20 L HN 0.793 nan 8.230 nan 0.000 0.434 21 K N -0.078 120.344 120.400 0.036 0.000 2.034 21 K HA -0.249 4.071 4.320 -0.000 0.000 0.214 21 K C 2.010 178.629 176.600 0.033 0.000 1.051 21 K CA 1.802 58.106 56.287 0.028 0.000 0.931 21 K CB -0.405 32.104 32.500 0.016 0.000 0.715 21 K HN 0.245 nan 8.250 nan 0.000 0.446 22 I N 1.202 121.794 120.570 0.035 0.000 2.087 22 I HA -0.380 3.790 4.170 -0.000 0.000 0.240 22 I C 2.651 178.817 176.117 0.082 0.000 1.054 22 I CA 1.831 63.145 61.300 0.023 0.000 1.311 22 I CB -0.254 37.742 38.000 -0.007 0.000 1.024 22 I HN 0.282 nan 8.210 nan 0.000 0.402 23 R N -0.017 120.582 120.500 0.164 0.000 2.193 23 R HA -0.019 4.321 4.340 -0.000 0.000 0.213 23 R C 1.918 178.307 176.300 0.148 0.000 1.055 23 R CA 0.788 57.055 56.100 0.278 0.000 0.995 23 R CB -0.675 29.875 30.300 0.416 0.000 0.893 23 R HN 0.161 nan 8.270 nan 0.000 0.459 24 V N 1.655 121.625 119.914 0.093 0.000 2.453 24 V HA -0.113 4.007 4.120 -0.000 0.000 0.247 24 V C 2.322 178.437 176.094 0.035 0.000 1.048 24 V CA 1.689 64.022 62.300 0.055 0.000 1.049 24 V CB -0.396 31.451 31.823 0.040 0.000 0.672 24 V HN 0.357 nan 8.190 nan 0.000 0.457 25 R N -0.918 119.599 120.500 0.029 0.000 2.193 25 R HA -0.016 4.324 4.340 -0.000 0.000 0.213 25 R C 2.081 178.366 176.300 -0.024 0.000 1.055 25 R CA 0.765 56.863 56.100 -0.003 0.000 0.995 25 R CB -0.164 30.125 30.300 -0.017 0.000 0.893 25 R HN 0.382 nan 8.270 nan 0.000 0.459 26 V N 0.643 120.568 119.914 0.018 0.000 2.488 26 V HA -0.127 3.993 4.120 -0.000 0.000 0.246 26 V C 2.313 178.398 176.094 -0.015 0.000 1.046 26 V CA 1.854 64.159 62.300 0.009 0.000 1.053 26 V CB -0.266 31.653 31.823 0.160 0.000 0.679 26 V HN 0.337 nan 8.190 nan 0.000 0.458 27 A N -0.130 122.693 122.820 0.006 0.000 1.872 27 A HA -0.190 4.130 4.320 -0.000 0.000 0.214 27 A C 1.969 179.561 177.584 0.013 0.000 1.187 27 A CA 1.824 53.862 52.037 0.001 0.000 0.614 27 A CB -0.590 18.416 19.000 0.010 0.000 0.826 27 A HN 0.493 nan 8.150 nan 0.000 0.442 28 D N -0.134 120.272 120.400 0.011 0.000 2.087 28 D HA -0.130 4.510 4.640 -0.000 0.000 0.192 28 D C 2.075 178.388 176.300 0.021 0.000 0.993 28 D CA 1.674 55.684 54.000 0.016 0.000 0.828 28 D CB -0.537 40.267 40.800 0.008 0.000 0.968 28 D HN 0.149 nan 8.370 nan 0.000 0.448 29 V N 0.919 120.818 119.914 -0.025 0.000 2.332 29 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 29 V C 2.108 178.218 176.094 0.026 0.000 1.055 29 V CA 1.795 64.056 62.300 -0.065 0.000 1.038 29 V CB -0.450 31.201 31.823 -0.286 0.000 0.651 29 V HN 0.256 nan 8.190 nan 0.000 0.450 30 E N -0.609 119.614 120.200 0.039 0.000 2.299 30 E HA -0.051 4.299 4.350 -0.000 0.000 0.193 30 E C 2.115 178.840 176.600 0.209 0.000 0.998 30 E CA 0.786 57.300 56.400 0.190 0.000 0.851 30 E CB -0.000 29.771 29.700 0.120 0.000 0.795 30 E HN 0.632 nan 8.360 nan 0.000 0.492 31 I N 1.131 121.774 120.570 0.122 0.000 2.353 31 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 31 I C 2.210 178.405 176.117 0.131 0.000 1.119 31 I CA 1.159 62.517 61.300 0.096 0.000 1.417 31 I CB 0.163 38.196 38.000 0.054 0.000 1.078 31 I HN -0.064 nan 8.210 nan 0.000 0.421 32 K N -0.334 120.165 120.400 0.165 0.000 2.057 32 K HA -0.250 4.070 4.320 -0.000 0.000 0.206 32 K C 2.173 178.995 176.600 0.370 0.000 1.050 32 K CA 1.433 57.846 56.287 0.208 0.000 0.935 32 K CB -0.334 32.269 32.500 0.172 0.000 0.715 32 K HN 0.386 nan 8.250 nan 0.000 0.439 33 H N 1.379 120.615 119.070 0.277 0.000 2.352 33 H HA -0.065 4.491 4.556 0.000 0.000 0.299 33 H C 1.083 176.688 175.328 0.461 0.000 1.097 33 H CA 1.836 58.134 56.048 0.416 0.000 1.311 33 H CB 0.235 30.182 29.762 0.309 0.000 1.377 33 H HN 0.020 nan 8.280 nan 0.000 0.504 34 K N 0.242 120.791 120.400 0.249 0.000 2.404 34 K HA 0.091 4.411 4.320 -0.000 0.000 0.194 34 K C 0.267 176.845 176.600 -0.037 0.000 1.023 34 K CA -0.114 56.221 56.287 0.079 0.000 1.094 34 K CB 0.601 33.131 32.500 0.051 0.000 0.841 34 K HN 0.173 nan 8.250 nan 0.000 0.523 35 K N 1.799 122.135 120.400 -0.107 0.000 2.319 35 K HA 0.058 4.378 4.320 -0.000 0.000 0.265 35 K C -0.201 175.972 176.600 -0.711 0.000 1.000 35 K CA 0.183 56.286 56.287 -0.307 0.000 0.943 35 K CB 0.507 32.910 32.500 -0.162 0.000 0.950 35 K HN -0.046 nan 8.250 nan 0.000 0.485 36 K N 3.022 123.189 120.400 -0.388 0.000 2.451 36 K HA 0.024 4.344 4.320 -0.000 0.000 0.280 36 K C -0.263 176.128 176.600 -0.348 0.000 1.020 36 K CA 0.193 56.304 56.287 -0.294 0.000 1.008 36 K CB 0.259 32.681 32.500 -0.130 0.000 0.917 36 K HN 0.433 nan 8.250 nan 0.000 0.478 37 H N 2.163 121.244 119.070 0.017 0.000 2.524 37 H HA 0.216 4.772 4.556 0.000 0.000 0.353 37 H C -0.450 174.880 175.328 0.003 0.000 1.136 37 H CA -0.803 55.234 56.048 -0.019 0.000 1.193 37 H CB 1.422 31.144 29.762 -0.067 0.000 1.558 37 H HN 0.301 nan 8.280 nan 0.000 0.515 38 K N 1.580 122.042 120.400 0.103 0.000 2.310 38 K HA 0.163 4.483 4.320 -0.000 0.000 0.290 38 K C 0.086 176.737 176.600 0.086 0.000 1.077 38 K CA -0.242 56.083 56.287 0.062 0.000 0.922 38 K CB 0.672 33.183 32.500 0.018 0.000 1.057 38 K HN 0.400 nan 8.250 nan 0.000 0.479 39 C N 4.823 124.201 119.300 0.131 0.000 2.679 39 C HA 0.074 4.534 4.460 -0.000 0.000 0.417 39 C C -0.849 174.208 174.990 0.112 0.000 1.302 39 C CA -1.561 57.552 59.018 0.159 0.000 1.973 39 C CB 0.149 28.021 27.740 0.221 0.000 2.715 39 C HN 0.728 nan 8.230 nan 0.000 0.628 40 P HA -0.075 nan 4.420 nan 0.000 0.216 40 P C 1.592 178.859 177.300 -0.055 0.000 1.153 40 P CA 1.007 64.144 63.100 0.061 0.000 0.844 40 P CB 0.041 31.836 31.700 0.158 0.000 0.787 41 V N 0.135 119.929 119.914 -0.201 0.000 2.221 41 V HA -0.196 3.924 4.120 -0.000 0.000 0.240 41 V C 1.982 178.022 176.094 -0.091 0.000 1.041 41 V CA 1.844 63.959 62.300 -0.308 0.000 0.991 41 V CB -0.994 30.481 31.823 -0.580 0.000 0.634 41 V HN 0.269 nan 8.190 nan 0.000 0.450 42 C N 0.238 119.541 119.300 0.004 0.000 2.644 42 C HA 0.591 5.051 4.460 -0.000 0.000 0.330 42 C C 2.033 177.089 174.990 0.111 0.000 1.606 42 C CA 0.065 59.140 59.018 0.095 0.000 2.115 42 C CB 0.472 28.337 27.740 0.208 0.000 1.990 42 C HN 0.637 nan 8.230 nan 0.000 0.581 43 G N -0.913 107.981 108.800 0.156 0.000 3.044 43 G HA2 0.232 4.192 3.960 -0.000 0.000 0.223 43 G HA3 0.232 4.192 3.960 -0.000 0.000 0.223 43 G C 0.219 175.184 174.900 0.107 0.000 1.123 43 G CA -0.136 45.025 45.100 0.102 0.000 0.765 43 G HN 0.578 nan 8.290 nan 0.000 0.546 44 F N 1.685 121.625 119.950 -0.016 0.000 2.602 44 F HA 0.184 4.711 4.527 -0.000 0.000 0.367 44 F C 1.219 177.020 175.800 0.002 0.000 1.126 44 F CA 0.258 58.228 58.000 -0.051 0.000 1.321 44 F CB 0.903 39.800 39.000 -0.171 0.000 1.094 44 F HN -0.100 nan 8.300 nan 0.000 0.594 45 K N 4.600 124.989 120.400 -0.018 0.000 2.751 45 K HA 0.116 4.436 4.320 -0.000 0.000 0.252 45 K C -0.144 176.512 176.600 0.093 0.000 1.277 45 K CA 0.112 56.407 56.287 0.015 0.000 1.226 45 K CB -0.095 32.356 32.500 -0.081 0.000 1.658 45 K HN 0.516 nan 8.250 nan 0.000 0.303 46 K N 1.593 122.105 120.400 0.186 0.000 2.934 46 K HA 0.239 4.559 4.320 -0.000 0.000 0.210 46 K C -0.560 176.163 176.600 0.205 0.000 1.122 46 K CA -0.193 56.212 56.287 0.197 0.000 1.033 46 K CB 0.620 33.275 32.500 0.259 0.000 0.779 46 K HN 0.173 nan 8.250 nan 0.000 0.459 47 L N 1.811 123.165 121.223 0.219 0.000 2.272 47 L HA 0.400 4.740 4.340 -0.000 0.000 0.289 47 L C -0.141 176.954 176.870 0.375 0.000 1.032 47 L CA -0.440 54.571 54.840 0.284 0.000 0.810 47 L CB 0.945 43.167 42.059 0.271 0.000 1.205 47 L HN 0.015 nan 8.230 nan 0.000 0.422 48 K N 3.360 123.972 120.400 0.353 0.000 2.375 48 K HA 0.424 4.744 4.320 -0.000 0.000 0.249 48 K C -0.602 176.150 176.600 0.254 0.000 0.942 48 K CA -1.045 55.436 56.287 0.323 0.000 0.806 48 K CB 2.855 35.438 32.500 0.140 0.000 1.227 48 K HN 0.448 nan 8.250 nan 0.000 0.430 49 R N 1.133 121.639 120.500 0.009 0.000 2.522 49 R HA 0.037 4.377 4.340 -0.000 0.000 0.284 49 R C 0.322 176.386 176.300 -0.394 0.000 1.032 49 R CA 0.416 56.093 56.100 -0.704 0.000 1.049 49 R CB 0.810 30.481 30.300 -1.049 0.000 0.956 49 R HN 0.884 nan 8.270 nan 0.000 0.422 50 A N 3.211 125.787 122.820 -0.406 0.000 2.115 50 A HA 0.287 4.607 4.320 -0.000 0.000 0.211 50 A C 0.763 178.211 177.584 -0.227 0.000 1.169 50 A CA 1.011 52.911 52.037 -0.228 0.000 0.787 50 A CB 0.443 19.346 19.000 -0.162 0.000 0.858 50 A HN 0.854 nan 8.150 nan 0.000 0.474 51 G N -1.935 106.669 108.800 -0.326 0.000 2.356 51 G HA2 0.354 4.314 3.960 -0.000 0.000 0.281 51 G HA3 0.354 4.314 3.960 -0.000 0.000 0.281 51 G C -0.893 173.834 174.900 -0.289 0.000 1.246 51 G CA 0.037 44.997 45.100 -0.232 0.000 0.889 51 G HN 0.052 nan 8.290 nan 0.000 0.486 52 T N 1.501 115.940 114.554 -0.191 0.000 2.751 52 T HA 0.396 4.746 4.350 -0.000 0.000 0.279 52 T C 1.582 176.154 174.700 -0.213 0.000 0.941 52 T CA 2.056 64.038 62.100 -0.197 0.000 1.192 52 T CB -0.027 68.764 68.868 -0.128 0.000 0.883 52 T HN 2.292 nan 8.240 nan 0.000 0.534 53 G N 3.851 112.503 108.800 -0.246 0.000 2.168 53 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.263 53 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.263 53 G C 0.175 174.991 174.900 -0.139 0.000 0.977 53 G CA -0.133 44.910 45.100 -0.095 0.000 0.659 53 G HN 0.720 nan 8.290 nan 0.000 0.533 54 I N -0.480 119.839 120.570 -0.418 0.000 2.377 54 I HA 0.621 4.791 4.170 -0.000 0.000 0.293 54 I C -0.190 175.539 176.117 -0.646 0.000 0.987 54 I CA -0.950 60.145 61.300 -0.341 0.000 1.185 54 I CB 0.996 38.860 38.000 -0.228 0.000 1.341 54 I HN 0.096 nan 8.210 nan 0.000 0.455 55 W N 6.652 127.911 121.300 -0.069 0.000 2.936 55 W HA 0.738 5.398 4.660 -0.000 0.000 0.338 55 W C -0.357 176.123 176.519 -0.066 0.000 1.121 55 W CA -0.541 56.773 57.345 -0.052 0.000 1.209 55 W CB 1.568 31.000 29.460 -0.048 0.000 1.420 55 W HN 0.218 nan 8.180 nan 0.000 0.516 56 M N 2.148 121.869 119.600 0.202 0.000 2.575 56 M HA 0.600 5.080 4.480 -0.000 0.000 0.284 56 M C -1.673 174.732 176.300 0.174 0.000 1.253 56 M CA -0.545 54.826 55.300 0.119 0.000 0.861 56 M CB 1.917 34.547 32.600 0.051 0.000 1.733 56 M HN 0.608 nan 8.290 nan 0.000 0.462 57 C N 2.240 121.647 119.300 0.178 0.000 2.281 57 C HA 0.624 5.084 4.460 -0.000 0.000 0.323 57 C C 1.561 176.643 174.990 0.154 0.000 1.270 57 C CA 0.006 59.146 59.018 0.202 0.000 1.559 57 C CB 0.100 27.993 27.740 0.255 0.000 2.239 57 C HN 1.076 nan 8.230 nan 0.000 0.488 58 G N 2.572 111.459 108.800 0.145 0.000 2.448 58 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.219 58 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.219 58 G C 1.301 176.267 174.900 0.110 0.000 1.127 58 G CA 1.449 46.612 45.100 0.106 0.000 0.766 58 G HN 0.946 nan 8.290 nan 0.000 0.552 59 H N 0.335 119.435 119.070 0.050 0.000 2.256 59 H HA -0.111 4.445 4.556 -0.000 0.000 0.301 59 H C 2.502 177.820 175.328 -0.017 0.000 1.062 59 H CA 1.979 58.019 56.048 -0.013 0.000 1.283 59 H CB -0.681 29.054 29.762 -0.046 0.000 1.379 59 H HN 0.280 nan 8.280 nan 0.000 0.493 60 C N 0.016 119.219 119.300 -0.161 0.000 2.906 60 C HA 0.501 4.961 4.460 -0.000 0.000 0.274 60 C C 1.918 176.898 174.990 -0.016 0.000 1.257 60 C CA 0.674 59.586 59.018 -0.176 0.000 1.695 60 C CB -0.561 27.118 27.740 -0.102 0.000 1.958 60 C HN 0.921 nan 8.230 nan 0.000 0.619 61 G N 0.064 108.892 108.800 0.047 0.000 2.179 61 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.260 61 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.260 61 G C -0.046 174.931 174.900 0.129 0.000 0.977 61 G CA 0.396 45.537 45.100 0.069 0.000 0.641 61 G HN 0.927 nan 8.290 nan 0.000 0.533 62 Y N 1.668 121.986 120.300 0.031 0.000 2.805 62 Y HA 0.372 4.922 4.550 0.000 0.000 0.331 62 Y C 0.725 176.664 175.900 0.064 0.000 1.241 62 Y CA 0.453 58.579 58.100 0.044 0.000 1.546 62 Y CB 0.439 38.932 38.460 0.054 0.000 1.248 62 Y HN 0.207 nan 8.280 nan 0.000 0.559 63 K N 8.351 128.523 120.400 -0.379 0.000 2.367 63 K HA 0.469 4.789 4.320 -0.000 0.000 0.263 63 K C -1.211 175.075 176.600 -0.523 0.000 1.000 63 K CA -0.563 55.538 56.287 -0.310 0.000 0.891 63 K CB 0.333 32.742 32.500 -0.151 0.000 1.117 63 K HN 0.740 nan 8.250 nan 0.000 0.443 64 I N 0.588 120.958 120.570 -0.332 0.000 2.648 64 I HA 0.584 4.754 4.170 -0.000 0.000 0.304 64 I C -0.253 175.882 176.117 0.030 0.000 1.009 64 I CA -1.389 59.784 61.300 -0.212 0.000 1.114 64 I CB 2.044 39.981 38.000 -0.105 0.000 1.293 64 I HN 0.437 nan 8.210 nan 0.000 0.449 65 A N 3.192 126.027 122.820 0.026 0.000 2.269 65 A HA 0.798 5.118 4.320 -0.000 0.000 0.302 65 A C 0.195 177.855 177.584 0.127 0.000 1.266 65 A CA 0.023 52.107 52.037 0.079 0.000 0.894 65 A CB -0.016 19.001 19.000 0.028 0.000 1.147 65 A HN 1.065 nan 8.150 nan 0.000 0.537 66 G N 1.036 109.995 108.800 0.265 0.000 3.086 66 G HA2 0.639 4.599 3.960 -0.000 0.000 0.282 66 G HA3 0.639 4.599 3.960 -0.000 0.000 0.282 66 G C 0.342 175.369 174.900 0.211 0.000 1.343 66 G CA -0.078 45.107 45.100 0.142 0.000 0.895 66 G HN 1.092 nan 8.290 nan 0.000 0.557 67 G N -1.597 107.275 108.800 0.120 0.000 2.590 67 G HA2 0.270 4.230 3.960 -0.000 0.000 0.276 67 G HA3 0.270 4.230 3.960 -0.000 0.000 0.276 67 G C 0.980 175.999 174.900 0.198 0.000 1.337 67 G CA 0.531 45.700 45.100 0.115 0.000 1.030 67 G HN 0.682 nan 8.290 nan 0.000 0.534 68 C N -2.064 117.197 119.300 -0.065 0.000 2.504 68 C HA 0.222 4.682 4.460 -0.000 0.000 0.279 68 C C 1.541 176.266 174.990 -0.442 0.000 1.358 68 C CA 0.403 59.163 59.018 -0.430 0.000 1.747 68 C CB -0.948 26.223 27.740 -0.948 0.000 2.037 68 C HN 0.603 nan 8.230 nan 0.000 0.503 69 Y N -0.280 120.206 120.300 0.309 0.000 2.626 69 Y HA 0.362 4.912 4.550 -0.000 0.000 0.248 69 Y C 0.363 176.634 175.900 0.617 0.000 1.147 69 Y CA -0.248 58.064 58.100 0.352 0.000 1.219 69 Y CB -0.062 38.312 38.460 -0.144 0.000 1.279 69 Y HN 0.310 nan 8.280 nan 0.000 0.541 70 Q N 0.814 120.889 119.800 0.459 0.000 2.340 70 Q HA 0.257 4.597 4.340 -0.000 0.000 0.276 70 Q C -2.408 173.191 176.000 -0.667 0.000 1.048 70 Q CA -2.198 53.496 55.803 -0.182 0.000 0.832 70 Q CB 2.790 31.479 28.738 -0.082 0.000 1.373 70 Q HN -0.210 nan 8.270 nan 0.000 0.409 71 P HA -0.136 nan 4.420 nan 0.000 0.219 71 P C -0.539 176.411 177.300 -0.582 0.000 1.150 71 P CA 1.150 63.363 63.100 -1.478 0.000 0.814 71 P CB 0.653 31.543 31.700 -1.349 0.000 0.787 72 E N -0.184 119.773 120.200 -0.405 0.000 2.222 72 E HA 0.359 4.709 4.350 -0.000 0.000 0.267 72 E C -0.260 176.266 176.600 -0.123 0.000 0.884 72 E CA -0.586 55.694 56.400 -0.200 0.000 0.764 72 E CB 1.913 31.519 29.700 -0.156 0.000 1.169 72 E HN -0.021 nan 8.360 nan 0.000 0.413 73 T N -1.760 112.754 114.554 -0.067 0.000 2.888 73 T HA 0.210 4.560 4.350 -0.000 0.000 0.284 73 T C 1.281 175.969 174.700 -0.019 0.000 1.017 73 T CA -0.806 61.277 62.100 -0.028 0.000 1.022 73 T CB 1.416 70.280 68.868 -0.007 0.000 1.013 73 T HN 0.145 nan 8.240 nan 0.000 0.465 74 V N 2.076 121.985 119.914 -0.008 0.000 2.363 74 V HA -0.261 3.859 4.120 -0.000 0.000 0.254 74 V C 2.990 179.082 176.094 -0.004 0.000 1.074 74 V CA 2.605 64.902 62.300 -0.005 0.000 1.069 74 V CB -1.566 30.259 31.823 0.003 0.000 0.659 74 V HN 1.081 nan 8.190 nan 0.000 0.455 75 A N 0.193 123.012 122.820 -0.002 0.000 1.970 75 A HA 0.086 4.406 4.320 -0.000 0.000 0.216 75 A C 2.398 179.979 177.584 -0.004 0.000 1.170 75 A CA 1.416 53.453 52.037 -0.001 0.000 0.645 75 A CB -0.953 18.049 19.000 0.003 0.000 0.816 75 A HN 0.535 nan 8.150 nan 0.000 0.447 76 G N 0.005 108.800 108.800 -0.009 0.000 2.448 76 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.219 76 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.219 76 G C 1.622 176.515 174.900 -0.011 0.000 1.127 76 G CA 1.037 46.130 45.100 -0.011 0.000 0.766 76 G HN 0.586 nan 8.290 nan 0.000 0.552 77 K N 0.498 120.890 120.400 -0.014 0.000 2.116 77 K HA 0.182 4.502 4.320 -0.000 0.000 0.203 77 K C 2.875 179.471 176.600 -0.007 0.000 1.052 77 K CA 0.760 57.040 56.287 -0.013 0.000 0.952 77 K CB -0.128 32.362 32.500 -0.016 0.000 0.729 77 K HN 0.230 nan 8.250 nan 0.000 0.446 78 A N 1.308 124.125 122.820 -0.005 0.000 2.019 78 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 78 A C 2.321 179.904 177.584 -0.001 0.000 1.164 78 A CA 1.178 53.214 52.037 -0.002 0.000 0.644 78 A CB -0.586 18.414 19.000 -0.001 0.000 0.805 78 A HN 0.051 nan 8.150 nan 0.000 0.449 79 V N 0.080 119.993 119.914 -0.001 0.000 2.261 79 V HA -0.353 3.767 4.120 -0.000 0.000 0.246 79 V C 2.613 178.708 176.094 0.002 0.000 1.047 79 V CA 2.261 64.562 62.300 0.002 0.000 1.015 79 V CB -0.843 30.982 31.823 0.003 0.000 0.642 79 V HN 0.600 nan 8.190 nan 0.000 0.446 80 M N -0.298 119.303 119.600 0.001 0.000 2.088 80 M HA -0.285 4.195 4.480 -0.000 0.000 0.256 80 M C 2.155 178.456 176.300 0.001 0.000 1.071 80 M CA 2.155 57.456 55.300 0.002 0.000 1.097 80 M CB -0.714 31.886 32.600 -0.001 0.000 1.315 80 M HN 0.314 nan 8.290 nan 0.000 0.406 81 K N 0.773 121.172 120.400 -0.000 0.000 1.968 81 K HA 0.017 4.337 4.320 -0.000 0.000 0.222 81 K C 1.271 177.871 176.600 0.001 0.000 1.043 81 K CA 0.888 57.175 56.287 -0.000 0.000 0.991 81 K CB -0.797 31.702 32.500 -0.001 0.000 0.744 81 K HN 0.320 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