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 1m1k_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 -0.176 0.000 0.000 10 R CA 0.000 56.052 56.100 -0.080 0.000 0.000 10 R CB 0.000 30.278 30.300 -0.036 0.000 0.000 11 T N 0.030 114.499 114.554 -0.142 0.000 3.051 11 T HA 0.022 4.372 4.350 -0.000 0.000 0.269 11 T C 1.574 176.174 174.700 -0.167 0.000 1.127 11 T CA 1.502 63.483 62.100 -0.198 0.000 1.107 11 T CB -0.836 68.071 68.868 0.066 0.000 0.898 11 T HN 0.578 nan 8.240 nan 0.000 0.517 12 G N 2.128 110.869 108.800 -0.098 0.000 2.499 12 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.221 12 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.221 12 G C 1.555 176.423 174.900 -0.053 0.000 1.109 12 G CA 0.918 45.991 45.100 -0.045 0.000 0.749 12 G HN 0.656 nan 8.290 nan 0.000 0.568 13 R N -0.660 119.742 120.500 -0.162 0.000 2.189 13 R HA 0.123 4.463 4.340 -0.000 0.000 0.223 13 R C 1.785 178.119 176.300 0.056 0.000 1.092 13 R CA 0.871 56.905 56.100 -0.110 0.000 0.989 13 R CB -0.642 29.537 30.300 -0.201 0.000 0.876 13 R HN 0.416 nan 8.270 nan 0.000 0.457 14 F N 1.933 121.936 119.950 0.088 0.000 2.802 14 F HA 0.149 4.676 4.527 0.000 0.000 0.300 14 F C 1.810 177.600 175.800 -0.016 0.000 1.168 14 F CA -0.060 58.013 58.000 0.122 0.000 1.433 14 F CB -0.006 39.145 39.000 0.251 0.000 1.115 14 F HN 0.365 nan 8.300 nan 0.000 0.582 15 G N 2.189 111.078 108.800 0.148 0.000 2.594 15 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.297 15 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.297 15 G C -1.820 173.092 174.900 0.021 0.000 1.273 15 G CA -0.001 45.130 45.100 0.050 0.000 0.974 15 G HN 0.206 nan 8.290 nan 0.000 0.552 16 P HA 0.230 nan 4.420 nan 0.000 0.249 16 P C 0.267 177.485 177.300 -0.137 0.000 1.544 16 P CA 0.092 63.159 63.100 -0.054 0.000 0.932 16 P CB 0.036 31.708 31.700 -0.045 0.000 1.524 17 R N -0.899 119.442 120.500 -0.265 0.000 2.643 17 R HA 0.419 4.759 4.340 -0.000 0.000 0.272 17 R C 0.316 176.257 176.300 -0.599 0.000 0.995 17 R CA -0.633 55.095 56.100 -0.621 0.000 1.032 17 R CB 0.588 30.178 30.300 -1.182 0.000 1.126 17 R HN 0.037 nan 8.270 nan 0.000 0.505 18 Y N -0.938 119.303 120.300 -0.097 0.000 3.717 18 Y HA -0.331 4.219 4.550 -0.000 0.000 0.389 18 Y C 0.861 176.715 175.900 -0.077 0.000 1.263 18 Y CA 0.652 58.672 58.100 -0.133 0.000 2.057 18 Y CB -1.527 36.767 38.460 -0.277 0.000 0.874 18 Y HN 1.043 nan 8.280 nan 0.000 0.450 19 G N -0.133 108.706 108.800 0.066 0.000 2.663 19 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.686 19 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.686 19 G C 0.242 175.179 174.900 0.062 0.000 1.288 19 G CA -0.428 44.700 45.100 0.047 0.000 0.836 19 G HN 0.307 nan 8.290 nan 0.000 0.584 20 L N 0.433 121.682 121.223 0.043 0.000 1.933 20 L HA -0.147 4.193 4.340 -0.000 0.000 0.220 20 L C 3.172 180.070 176.870 0.047 0.000 1.078 20 L CA 2.504 57.371 54.840 0.045 0.000 0.773 20 L CB -0.607 41.469 42.059 0.029 0.000 0.890 20 L HN 0.803 nan 8.230 nan 0.000 0.434 21 K N 0.033 120.452 120.400 0.031 0.000 2.015 21 K HA -0.266 4.054 4.320 -0.000 0.000 0.220 21 K C 2.010 178.626 176.600 0.026 0.000 1.055 21 K CA 2.028 58.329 56.287 0.023 0.000 0.951 21 K CB -0.521 31.985 32.500 0.011 0.000 0.725 21 K HN 0.225 nan 8.250 nan 0.000 0.449 22 I N 1.146 121.729 120.570 0.022 0.000 2.113 22 I HA -0.380 3.790 4.170 -0.000 0.000 0.242 22 I C 2.616 178.767 176.117 0.057 0.000 1.064 22 I CA 1.859 63.163 61.300 0.006 0.000 1.320 22 I CB -0.319 37.664 38.000 -0.028 0.000 1.028 22 I HN 0.304 nan 8.210 nan 0.000 0.406 23 R N -0.014 120.561 120.500 0.124 0.000 2.153 23 R HA -0.014 4.326 4.340 -0.000 0.000 0.218 23 R C 1.981 178.370 176.300 0.148 0.000 1.072 23 R CA 0.785 57.026 56.100 0.235 0.000 0.990 23 R CB -0.802 29.721 30.300 0.372 0.000 0.889 23 R HN 0.152 nan 8.270 nan 0.000 0.452 24 V N 1.832 121.800 119.914 0.089 0.000 2.358 24 V HA -0.168 3.952 4.120 -0.000 0.000 0.246 24 V C 2.467 178.584 176.094 0.039 0.000 1.047 24 V CA 1.796 64.130 62.300 0.057 0.000 1.035 24 V CB -0.474 31.373 31.823 0.039 0.000 0.658 24 V HN 0.348 nan 8.190 nan 0.000 0.452 25 R N -0.666 119.850 120.500 0.028 0.000 2.115 25 R HA -0.093 4.247 4.340 -0.000 0.000 0.230 25 R C 2.187 178.478 176.300 -0.016 0.000 1.111 25 R CA 1.193 57.291 56.100 -0.003 0.000 0.976 25 R CB -0.435 29.851 30.300 -0.022 0.000 0.870 25 R HN 0.398 nan 8.270 nan 0.000 0.445 26 V N 0.938 120.869 119.914 0.029 0.000 2.427 26 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 26 V C 2.413 178.516 176.094 0.016 0.000 1.051 26 V CA 1.938 64.258 62.300 0.034 0.000 1.048 26 V CB -0.546 31.393 31.823 0.193 0.000 0.666 26 V HN 0.378 nan 8.190 nan 0.000 0.456 27 A N -0.084 122.756 122.820 0.033 0.000 1.873 27 A HA -0.218 4.102 4.320 -0.000 0.000 0.215 27 A C 1.982 179.579 177.584 0.022 0.000 1.186 27 A CA 1.917 53.965 52.037 0.020 0.000 0.616 27 A CB -0.681 18.333 19.000 0.024 0.000 0.823 27 A HN 0.505 nan 8.150 nan 0.000 0.442 28 D N -0.131 120.279 120.400 0.017 0.000 2.103 28 D HA -0.148 4.492 4.640 -0.000 0.000 0.190 28 D C 2.045 178.357 176.300 0.020 0.000 0.997 28 D CA 1.741 55.751 54.000 0.018 0.000 0.833 28 D CB -0.636 40.168 40.800 0.008 0.000 0.961 28 D HN 0.163 nan 8.370 nan 0.000 0.447 29 V N 0.920 120.819 119.914 -0.026 0.000 2.332 29 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 29 V C 2.150 178.256 176.094 0.021 0.000 1.055 29 V CA 1.788 64.047 62.300 -0.068 0.000 1.038 29 V CB -0.449 31.205 31.823 -0.281 0.000 0.651 29 V HN 0.262 nan 8.190 nan 0.000 0.450 30 E N -0.616 119.609 120.200 0.041 0.000 2.285 30 E HA -0.073 4.277 4.350 -0.000 0.000 0.194 30 E C 2.122 178.846 176.600 0.207 0.000 0.997 30 E CA 0.829 57.339 56.400 0.183 0.000 0.845 30 E CB -0.011 29.765 29.700 0.127 0.000 0.782 30 E HN 0.635 nan 8.360 nan 0.000 0.491 31 I N 1.233 121.878 120.570 0.125 0.000 2.252 31 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 31 I C 2.235 178.437 176.117 0.142 0.000 1.102 31 I CA 1.203 62.565 61.300 0.102 0.000 1.385 31 I CB 0.135 38.171 38.000 0.059 0.000 1.064 31 I HN -0.056 nan 8.210 nan 0.000 0.414 32 K N -0.318 120.186 120.400 0.173 0.000 2.057 32 K HA -0.277 4.043 4.320 -0.000 0.000 0.207 32 K C 2.199 179.032 176.600 0.388 0.000 1.049 32 K CA 1.684 58.104 56.287 0.221 0.000 0.931 32 K CB -0.410 32.203 32.500 0.188 0.000 0.714 32 K HN 0.397 nan 8.250 nan 0.000 0.440 33 H N 1.375 120.612 119.070 0.280 0.000 2.353 33 H HA -0.083 4.473 4.556 0.000 0.000 0.298 33 H C 1.120 176.710 175.328 0.437 0.000 1.103 33 H CA 1.867 58.157 56.048 0.403 0.000 1.293 33 H CB 0.210 30.147 29.762 0.293 0.000 1.372 33 H HN 0.043 nan 8.280 nan 0.000 0.501 34 K N 0.208 120.759 120.400 0.252 0.000 2.374 34 K HA 0.093 4.413 4.320 -0.000 0.000 0.196 34 K C 0.475 177.068 176.600 -0.012 0.000 1.023 34 K CA -0.159 56.176 56.287 0.080 0.000 1.103 34 K CB 0.644 33.167 32.500 0.039 0.000 0.848 34 K HN 0.176 nan 8.250 nan 0.000 0.528 35 K N 1.668 122.039 120.400 -0.048 0.000 2.344 35 K HA 0.018 4.338 4.320 -0.000 0.000 0.260 35 K C -0.148 176.092 176.600 -0.601 0.000 0.988 35 K CA 0.451 56.595 56.287 -0.239 0.000 0.909 35 K CB 0.364 32.774 32.500 -0.150 0.000 0.968 35 K HN -0.057 nan 8.250 nan 0.000 0.505 36 K N 2.351 122.514 120.400 -0.395 0.000 2.339 36 K HA 0.103 4.423 4.320 -0.000 0.000 0.286 36 K C -0.413 175.944 176.600 -0.405 0.000 1.050 36 K CA -0.201 55.893 56.287 -0.321 0.000 0.956 36 K CB 0.481 32.893 32.500 -0.146 0.000 0.990 36 K HN 0.427 nan 8.250 nan 0.000 0.475 37 H N 2.050 121.134 119.070 0.023 0.000 2.492 37 H HA 0.220 4.776 4.556 0.000 0.000 0.345 37 H C -0.485 174.845 175.328 0.004 0.000 1.136 37 H CA -0.781 55.259 56.048 -0.013 0.000 1.202 37 H CB 1.435 31.164 29.762 -0.055 0.000 1.524 37 H HN 0.300 nan 8.280 nan 0.000 0.506 38 K N 1.577 122.040 120.400 0.105 0.000 2.284 38 K HA 0.152 4.472 4.320 -0.000 0.000 0.287 38 K C 0.205 176.857 176.600 0.087 0.000 1.081 38 K CA -0.299 56.027 56.287 0.065 0.000 0.910 38 K CB 0.673 33.184 32.500 0.020 0.000 1.088 38 K HN 0.453 nan 8.250 nan 0.000 0.478 39 C N 5.141 124.520 119.300 0.132 0.000 2.563 39 C HA 0.034 4.494 4.460 -0.000 0.000 0.411 39 C C -0.942 174.118 174.990 0.116 0.000 1.386 39 C CA -1.212 57.904 59.018 0.164 0.000 1.703 39 C CB -0.008 27.860 27.740 0.212 0.000 2.596 39 C HN 0.733 nan 8.230 nan 0.000 0.605 40 P HA -0.043 nan 4.420 nan 0.000 0.218 40 P C 1.642 178.912 177.300 -0.049 0.000 1.152 40 P CA 0.779 63.918 63.100 0.065 0.000 0.826 40 P CB 0.066 31.855 31.700 0.149 0.000 0.790 41 V N 0.554 120.355 119.914 -0.188 0.000 2.227 41 V HA -0.200 3.920 4.120 -0.000 0.000 0.238 41 V C 2.124 178.162 176.094 -0.094 0.000 1.039 41 V CA 1.959 64.076 62.300 -0.305 0.000 0.990 41 V CB -1.159 30.309 31.823 -0.591 0.000 0.635 41 V HN 0.262 nan 8.190 nan 0.000 0.453 42 C N 0.315 119.613 119.300 -0.003 0.000 2.614 42 C HA 0.582 5.042 4.460 -0.000 0.000 0.288 42 C C 1.781 176.836 174.990 0.108 0.000 2.416 42 C CA 0.159 59.228 59.018 0.085 0.000 1.848 42 C CB -0.177 27.676 27.740 0.189 0.000 1.922 42 C HN 0.630 nan 8.230 nan 0.000 0.512 43 G N -1.481 107.426 108.800 0.178 0.000 3.695 43 G HA2 0.359 4.319 3.960 -0.000 0.000 0.277 43 G HA3 0.359 4.319 3.960 -0.000 0.000 0.277 43 G C -0.175 174.807 174.900 0.136 0.000 1.001 43 G CA -0.004 45.173 45.100 0.127 0.000 0.837 43 G HN 0.500 nan 8.290 nan 0.000 0.492 44 F N 1.575 121.522 119.950 -0.005 0.000 2.418 44 F HA 0.358 4.885 4.527 -0.000 0.000 0.341 44 F C 1.080 176.877 175.800 -0.005 0.000 1.120 44 F CA -0.272 57.701 58.000 -0.045 0.000 1.232 44 F CB 1.245 40.154 39.000 -0.151 0.000 1.175 44 F HN -0.172 nan 8.300 nan 0.000 0.569 45 K N 3.932 124.292 120.400 -0.067 0.000 2.518 45 K HA 0.157 4.477 4.320 -0.000 0.000 0.244 45 K C -0.299 176.342 176.600 0.068 0.000 1.232 45 K CA 0.085 56.364 56.287 -0.013 0.000 1.189 45 K CB -0.020 32.417 32.500 -0.105 0.000 1.737 45 K HN 0.501 nan 8.250 nan 0.000 0.333 46 K N 1.716 122.215 120.400 0.163 0.000 2.972 46 K HA 0.243 4.563 4.320 -0.000 0.000 0.209 46 K C -0.538 176.181 176.600 0.199 0.000 1.128 46 K CA -0.204 56.191 56.287 0.181 0.000 1.024 46 K CB 0.680 33.320 32.500 0.233 0.000 0.754 46 K HN 0.179 nan 8.250 nan 0.000 0.454 47 L N 1.653 123.007 121.223 0.217 0.000 2.295 47 L HA 0.423 4.763 4.340 -0.000 0.000 0.285 47 L C -0.077 177.016 176.870 0.370 0.000 1.035 47 L CA -0.433 54.581 54.840 0.290 0.000 0.806 47 L CB 1.065 43.301 42.059 0.294 0.000 1.214 47 L HN 0.030 nan 8.230 nan 0.000 0.426 48 K N 2.939 123.551 120.400 0.354 0.000 2.435 48 K HA 0.444 4.764 4.320 -0.000 0.000 0.251 48 K C -0.797 175.944 176.600 0.235 0.000 0.954 48 K CA -1.066 55.407 56.287 0.310 0.000 0.820 48 K CB 2.855 35.435 32.500 0.133 0.000 1.292 48 K HN 0.442 nan 8.250 nan 0.000 0.436 49 R N 0.900 121.366 120.500 -0.055 0.000 2.442 49 R HA 0.136 4.476 4.340 -0.000 0.000 0.291 49 R C 0.244 176.326 176.300 -0.363 0.000 1.069 49 R CA 0.369 56.078 56.100 -0.651 0.000 1.022 49 R CB 0.957 30.711 30.300 -0.910 0.000 0.976 49 R HN 0.869 nan 8.270 nan 0.000 0.443 50 A N 3.155 125.756 122.820 -0.367 0.000 2.115 50 A HA 0.303 4.623 4.320 -0.000 0.000 0.211 50 A C 0.681 178.140 177.584 -0.208 0.000 1.169 50 A CA 0.923 52.836 52.037 -0.207 0.000 0.787 50 A CB 0.514 19.430 19.000 -0.140 0.000 0.858 50 A HN 0.811 nan 8.150 nan 0.000 0.474 51 G N -2.064 106.559 108.800 -0.294 0.000 2.428 51 G HA2 0.390 4.350 3.960 -0.000 0.000 0.304 51 G HA3 0.390 4.350 3.960 -0.000 0.000 0.304 51 G C -0.916 173.819 174.900 -0.274 0.000 1.303 51 G CA -0.028 44.943 45.100 -0.216 0.000 0.825 51 G HN 0.014 nan 8.290 nan 0.000 0.484 52 T N 1.307 115.745 114.554 -0.193 0.000 2.708 52 T HA 0.374 4.724 4.350 -0.000 0.000 0.271 52 T C 1.589 176.154 174.700 -0.226 0.000 0.985 52 T CA 2.160 64.129 62.100 -0.217 0.000 1.229 52 T CB -0.145 68.631 68.868 -0.153 0.000 0.934 52 T HN 2.261 nan 8.240 nan 0.000 0.522 53 G N 3.880 112.516 108.800 -0.272 0.000 2.168 53 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.257 53 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.257 53 G C 0.122 174.937 174.900 -0.141 0.000 0.997 53 G CA -0.165 44.865 45.100 -0.117 0.000 0.708 53 G HN 0.735 nan 8.290 nan 0.000 0.520 54 I N -0.539 119.787 120.570 -0.407 0.000 2.389 54 I HA 0.589 4.759 4.170 -0.000 0.000 0.288 54 I C -0.288 175.512 176.117 -0.528 0.000 0.999 54 I CA -1.018 60.106 61.300 -0.292 0.000 1.129 54 I CB 1.080 38.960 38.000 -0.200 0.000 1.288 54 I HN 0.094 nan 8.210 nan 0.000 0.444 55 W N 6.740 128.000 121.300 -0.067 0.000 2.761 55 W HA 0.761 5.421 4.660 -0.000 0.000 0.340 55 W C -0.285 176.196 176.519 -0.063 0.000 1.072 55 W CA -0.558 56.758 57.345 -0.048 0.000 1.215 55 W CB 1.554 30.987 29.460 -0.045 0.000 1.420 55 W HN 0.186 nan 8.180 nan 0.000 0.519 56 M N 2.096 121.822 119.600 0.209 0.000 2.575 56 M HA 0.481 4.961 4.480 -0.000 0.000 0.284 56 M C -1.520 174.890 176.300 0.184 0.000 1.253 56 M CA -0.629 54.749 55.300 0.130 0.000 0.861 56 M CB 1.917 34.552 32.600 0.059 0.000 1.733 56 M HN 0.602 nan 8.290 nan 0.000 0.462 57 C N 2.274 121.686 119.300 0.187 0.000 2.239 57 C HA 0.600 5.060 4.460 -0.000 0.000 0.325 57 C C 1.556 176.647 174.990 0.169 0.000 1.231 57 C CA -0.071 59.074 59.018 0.212 0.000 1.652 57 C CB -0.276 27.619 27.740 0.258 0.000 2.284 57 C HN 1.061 nan 8.230 nan 0.000 0.499 58 G N 2.666 111.561 108.800 0.159 0.000 2.559 58 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.216 58 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.216 58 G C 1.252 176.236 174.900 0.141 0.000 1.126 58 G CA 1.185 46.358 45.100 0.123 0.000 0.778 58 G HN 0.943 nan 8.290 nan 0.000 0.543 59 H N 0.351 119.453 119.070 0.055 0.000 2.276 59 H HA -0.070 4.486 4.556 -0.000 0.000 0.307 59 H C 2.536 177.859 175.328 -0.008 0.000 1.061 59 H CA 1.853 57.898 56.048 -0.004 0.000 1.336 59 H CB -0.480 29.259 29.762 -0.040 0.000 1.396 59 H HN 0.272 nan 8.280 nan 0.000 0.503 60 C N -1.158 118.118 119.300 -0.039 0.000 2.780 60 C HA 0.578 5.038 4.460 -0.000 0.000 0.267 60 C C 2.005 177.001 174.990 0.011 0.000 1.266 60 C CA 0.416 59.370 59.018 -0.108 0.000 1.709 60 C CB -0.085 27.625 27.740 -0.049 0.000 1.975 60 C HN 0.854 nan 8.230 nan 0.000 0.582 61 G N -0.343 108.503 108.800 0.076 0.000 2.176 61 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.253 61 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.253 61 G C -0.104 174.878 174.900 0.137 0.000 0.979 61 G CA 0.287 45.437 45.100 0.083 0.000 0.641 61 G HN 0.820 nan 8.290 nan 0.000 0.530 62 Y N 1.923 122.246 120.300 0.039 0.000 2.802 62 Y HA 0.388 4.938 4.550 0.000 0.000 0.333 62 Y C 0.734 176.675 175.900 0.068 0.000 1.244 62 Y CA 0.395 58.524 58.100 0.048 0.000 1.558 62 Y CB 0.387 38.880 38.460 0.056 0.000 1.233 62 Y HN 0.206 nan 8.280 nan 0.000 0.547 63 K N 8.269 128.468 120.400 -0.335 0.000 2.316 63 K HA 0.467 4.787 4.320 -0.000 0.000 0.267 63 K C -1.061 175.233 176.600 -0.510 0.000 1.025 63 K CA -0.514 55.604 56.287 -0.283 0.000 0.896 63 K CB 0.303 32.721 32.500 -0.136 0.000 1.124 63 K HN 0.736 nan 8.250 nan 0.000 0.451 64 I N 0.663 121.019 120.570 -0.356 0.000 2.863 64 I HA 0.617 4.787 4.170 -0.000 0.000 0.311 64 I C -0.226 175.886 176.117 -0.008 0.000 1.026 64 I CA -1.428 59.711 61.300 -0.268 0.000 1.077 64 I CB 1.940 39.845 38.000 -0.159 0.000 1.262 64 I HN 0.425 nan 8.210 nan 0.000 0.461 65 A N 2.111 124.937 122.820 0.009 0.000 2.290 65 A HA 0.858 5.178 4.320 -0.000 0.000 0.310 65 A C 0.089 177.745 177.584 0.120 0.000 1.202 65 A CA 0.009 52.090 52.037 0.072 0.000 0.837 65 A CB 0.525 19.541 19.000 0.027 0.000 1.139 65 A HN 1.067 nan 8.150 nan 0.000 0.509 66 G N 0.543 109.487 108.800 0.240 0.000 2.911 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 0.210 175.237 174.900 0.212 0.000 1.283 66 G CA -0.015 45.176 45.100 0.152 0.000 0.805 66 G HN 1.173 nan 8.290 nan 0.000 0.548 67 G N -1.600 107.297 108.800 0.161 0.000 2.611 67 G HA2 0.341 4.301 3.960 -0.000 0.000 0.273 67 G HA3 0.341 4.301 3.960 -0.000 0.000 0.273 67 G C 1.021 176.042 174.900 0.202 0.000 1.305 67 G CA 0.500 45.681 45.100 0.136 0.000 1.010 67 G HN 0.692 nan 8.290 nan 0.000 0.509 68 C N -1.933 117.337 119.300 -0.049 0.000 2.486 68 C HA 0.121 4.581 4.460 -0.000 0.000 0.279 68 C C 1.829 176.547 174.990 -0.454 0.000 1.302 68 C CA 0.547 59.313 59.018 -0.419 0.000 1.720 68 C CB -1.019 26.167 27.740 -0.924 0.000 2.030 68 C HN 0.632 nan 8.230 nan 0.000 0.490 69 Y N -0.147 120.275 120.300 0.204 0.000 2.500 69 Y HA 0.328 4.878 4.550 -0.000 0.000 0.246 69 Y C 0.637 176.868 175.900 0.553 0.000 1.146 69 Y CA -0.179 58.025 58.100 0.173 0.000 1.230 69 Y CB -0.067 38.276 38.460 -0.196 0.000 1.214 69 Y HN 0.365 nan 8.280 nan 0.000 0.526 70 Q N 0.886 121.002 119.800 0.528 0.000 2.416 70 Q HA 0.267 4.607 4.340 -0.000 0.000 0.281 70 Q C -2.313 173.382 176.000 -0.507 0.000 1.067 70 Q CA -2.256 53.539 55.803 -0.013 0.000 0.809 70 Q CB 2.744 31.469 28.738 -0.021 0.000 1.418 70 Q HN -0.192 nan 8.270 nan 0.000 0.411 71 P HA -0.098 nan 4.420 nan 0.000 0.220 71 P C -0.543 176.394 177.300 -0.604 0.000 1.152 71 P CA 1.046 63.222 63.100 -1.539 0.000 0.812 71 P CB 0.713 31.506 31.700 -1.512 0.000 0.792 72 E N -0.056 119.905 120.200 -0.399 0.000 2.222 72 E HA 0.344 4.694 4.350 -0.000 0.000 0.267 72 E C -0.154 176.379 176.600 -0.112 0.000 0.884 72 E CA -0.559 55.724 56.400 -0.195 0.000 0.764 72 E CB 1.897 31.505 29.700 -0.153 0.000 1.169 72 E HN 0.009 nan 8.360 nan 0.000 0.413 73 T N -1.915 112.603 114.554 -0.060 0.000 2.945 73 T HA 0.230 4.580 4.350 -0.000 0.000 0.286 73 T C 1.242 175.932 174.700 -0.017 0.000 1.025 73 T CA -0.803 61.284 62.100 -0.022 0.000 1.039 73 T CB 1.329 70.196 68.868 -0.002 0.000 1.068 73 T HN 0.134 nan 8.240 nan 0.000 0.497 74 V N 1.341 121.253 119.914 -0.004 0.000 2.469 74 V HA -0.120 4.000 4.120 -0.000 0.000 0.251 74 V C 2.937 179.029 176.094 -0.003 0.000 1.064 74 V CA 2.303 64.602 62.300 -0.003 0.000 1.066 74 V CB -1.520 30.305 31.823 0.004 0.000 0.667 74 V HN 1.065 nan 8.190 nan 0.000 0.461 75 A N 0.255 123.075 122.820 0.000 0.000 2.021 75 A HA 0.157 4.477 4.320 -0.000 0.000 0.216 75 A C 2.345 179.928 177.584 -0.002 0.000 1.163 75 A CA 1.197 53.234 52.037 0.001 0.000 0.676 75 A CB -0.738 18.265 19.000 0.005 0.000 0.818 75 A HN 0.502 nan 8.150 nan 0.000 0.453 76 G N 0.079 108.875 108.800 -0.007 0.000 2.443 76 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.219 76 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.219 76 G C 1.604 176.498 174.900 -0.010 0.000 1.131 76 G CA 0.937 46.031 45.100 -0.009 0.000 0.775 76 G HN 0.564 nan 8.290 nan 0.000 0.547 77 K N 0.512 120.905 120.400 -0.013 0.000 2.116 77 K HA 0.174 4.494 4.320 -0.000 0.000 0.203 77 K C 2.847 179.443 176.600 -0.006 0.000 1.052 77 K CA 0.760 57.039 56.287 -0.012 0.000 0.952 77 K CB -0.113 32.379 32.500 -0.014 0.000 0.729 77 K HN 0.226 nan 8.250 nan 0.000 0.446 78 A N 1.254 124.072 122.820 -0.004 0.000 2.070 78 A HA -0.098 4.222 4.320 -0.000 0.000 0.220 78 A C 2.288 179.872 177.584 -0.000 0.000 1.159 78 A CA 1.126 53.162 52.037 -0.002 0.000 0.656 78 A CB -0.536 18.464 19.000 -0.000 0.000 0.800 78 A HN 0.049 nan 8.150 nan 0.000 0.453 79 V N 0.013 119.927 119.914 -0.000 0.000 2.270 79 V HA -0.337 3.783 4.120 -0.000 0.000 0.245 79 V C 2.598 178.693 176.094 0.002 0.000 1.043 79 V CA 2.202 64.503 62.300 0.002 0.000 1.014 79 V CB -0.804 31.021 31.823 0.003 0.000 0.645 79 V HN 0.600 nan 8.190 nan 0.000 0.447 80 M N -0.272 119.329 119.600 0.001 0.000 2.089 80 M HA -0.295 4.185 4.480 -0.000 0.000 0.257 80 M C 2.129 178.430 176.300 0.001 0.000 1.071 80 M CA 2.142 57.443 55.300 0.002 0.000 1.096 80 M CB -0.696 31.904 32.600 -0.000 0.000 1.330 80 M HN 0.337 nan 8.290 nan 0.000 0.403 81 K N 0.738 121.138 120.400 0.000 0.000 1.969 81 K HA 0.073 4.393 4.320 -0.000 0.000 0.220 81 K C 1.285 177.885 176.600 0.001 0.000 1.040 81 K CA 0.814 57.101 56.287 0.000 0.000 0.981 81 K CB -0.731 31.769 32.500 -0.000 0.000 0.746 81 K HN 0.295 nan 8.250 nan 0.000 0.444 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