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 1q81_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 0.000 176.199 176.300 -0.169 0.000 0.000 10 R CA 0.000 56.053 56.100 -0.079 0.000 0.000 10 R CB 0.000 30.279 30.300 -0.035 0.000 0.000 11 T N -0.021 114.452 114.554 -0.136 0.000 2.929 11 T HA -0.027 4.323 4.350 0.000 0.000 0.271 11 T C 1.632 176.251 174.700 -0.136 0.000 1.085 11 T CA 1.836 63.827 62.100 -0.181 0.000 1.125 11 T CB -0.923 67.988 68.868 0.071 0.000 0.874 11 T HN 0.603 nan 8.240 nan 0.000 0.494 12 G N 1.963 110.726 108.800 -0.062 0.000 2.549 12 G HA2 -0.287 3.673 3.960 0.000 0.000 0.222 12 G HA3 -0.287 3.673 3.960 0.000 0.000 0.222 12 G C 1.478 176.369 174.900 -0.015 0.000 1.100 12 G CA 0.816 45.909 45.100 -0.011 0.000 0.739 12 G HN 0.660 nan 8.290 nan 0.000 0.577 13 R N -0.782 119.649 120.500 -0.116 0.000 2.307 13 R HA 0.211 4.551 4.340 0.000 0.000 0.199 13 R C 1.416 177.770 176.300 0.090 0.000 1.000 13 R CA 0.392 56.447 56.100 -0.075 0.000 1.023 13 R CB -0.403 29.792 30.300 -0.175 0.000 0.908 13 R HN 0.420 nan 8.270 nan 0.000 0.473 14 F N 1.685 121.706 119.950 0.120 0.000 2.765 14 F HA 0.226 4.753 4.527 0.000 0.000 0.302 14 F C 1.705 177.547 175.800 0.070 0.000 1.111 14 F CA -0.196 57.935 58.000 0.219 0.000 1.359 14 F CB 0.369 39.577 39.000 0.347 0.000 1.097 14 F HN 0.305 nan 8.300 nan 0.000 0.577 15 G N 2.631 111.550 108.800 0.198 0.000 2.582 15 G HA2 -0.330 3.630 3.960 0.000 0.000 0.300 15 G HA3 -0.330 3.630 3.960 0.000 0.000 0.300 15 G C -1.546 173.381 174.900 0.046 0.000 1.300 15 G CA 0.083 45.233 45.100 0.084 0.000 0.959 15 G HN 0.225 nan 8.290 nan 0.000 0.548 16 P HA 0.120 nan 4.420 nan 0.000 0.249 16 P C 0.561 177.781 177.300 -0.133 0.000 1.241 16 P CA 0.336 63.407 63.100 -0.047 0.000 0.781 16 P CB 0.109 31.782 31.700 -0.044 0.000 1.088 17 R N -0.942 119.398 120.500 -0.266 0.000 2.528 17 R HA 0.320 4.660 4.340 0.000 0.000 0.271 17 R C 0.448 176.362 176.300 -0.643 0.000 1.056 17 R CA -0.431 55.270 56.100 -0.666 0.000 1.117 17 R CB 0.137 29.654 30.300 -1.305 0.000 1.085 17 R HN 0.046 nan 8.270 nan 0.000 0.530 18 Y N -1.290 118.941 120.300 -0.115 0.000 4.174 18 Y HA -0.315 4.235 4.550 -0.000 0.000 0.342 18 Y C 0.797 176.641 175.900 -0.093 0.000 1.178 18 Y CA 0.724 58.729 58.100 -0.158 0.000 1.879 18 Y CB -1.687 36.569 38.460 -0.341 0.000 0.896 18 Y HN 1.044 nan 8.280 nan 0.000 0.429 19 G N -0.162 108.665 108.800 0.045 0.000 2.663 19 G HA2 -0.080 3.880 3.960 0.000 0.000 0.686 19 G HA3 -0.080 3.880 3.960 0.000 0.000 0.686 19 G C 0.241 175.174 174.900 0.056 0.000 1.246 19 G CA -0.454 44.667 45.100 0.036 0.000 0.795 19 G HN 0.339 nan 8.290 nan 0.000 0.627 20 L N 0.543 121.789 121.223 0.039 0.000 1.944 20 L HA -0.168 4.172 4.340 0.000 0.000 0.218 20 L C 3.173 180.070 176.870 0.045 0.000 1.075 20 L CA 2.539 57.404 54.840 0.042 0.000 0.767 20 L CB -0.502 41.573 42.059 0.027 0.000 0.890 20 L HN 0.789 nan 8.230 nan 0.000 0.434 21 K N -0.141 120.277 120.400 0.030 0.000 2.059 21 K HA -0.233 4.087 4.320 0.000 0.000 0.212 21 K C 2.041 178.656 176.600 0.024 0.000 1.050 21 K CA 1.721 58.021 56.287 0.022 0.000 0.927 21 K CB -0.329 32.178 32.500 0.012 0.000 0.714 21 K HN 0.271 nan 8.250 nan 0.000 0.447 22 I N 1.178 121.763 120.570 0.025 0.000 2.127 22 I HA -0.327 3.843 4.170 0.000 0.000 0.241 22 I C 2.596 178.748 176.117 0.059 0.000 1.075 22 I CA 1.525 62.831 61.300 0.010 0.000 1.334 22 I CB -0.249 37.738 38.000 -0.021 0.000 1.040 22 I HN 0.262 nan 8.210 nan 0.000 0.405 23 R N 0.248 120.826 120.500 0.129 0.000 2.153 23 R HA -0.016 4.324 4.340 0.000 0.000 0.218 23 R C 1.945 178.336 176.300 0.151 0.000 1.072 23 R CA 0.820 57.072 56.100 0.252 0.000 0.990 23 R CB -0.776 29.748 30.300 0.374 0.000 0.889 23 R HN 0.149 nan 8.270 nan 0.000 0.452 24 V N 1.952 121.920 119.914 0.091 0.000 2.358 24 V HA -0.161 3.959 4.120 0.000 0.000 0.246 24 V C 2.403 178.518 176.094 0.036 0.000 1.047 24 V CA 1.848 64.181 62.300 0.056 0.000 1.035 24 V CB -0.508 31.338 31.823 0.039 0.000 0.658 24 V HN 0.354 nan 8.190 nan 0.000 0.452 25 R N -0.504 120.011 120.500 0.025 0.000 2.189 25 R HA -0.058 4.282 4.340 0.000 0.000 0.223 25 R C 2.125 178.409 176.300 -0.026 0.000 1.092 25 R CA 0.955 57.050 56.100 -0.008 0.000 0.989 25 R CB -0.371 29.915 30.300 -0.024 0.000 0.876 25 R HN 0.409 nan 8.270 nan 0.000 0.457 26 V N 0.830 120.758 119.914 0.022 0.000 2.407 26 V HA -0.153 3.967 4.120 0.000 0.000 0.245 26 V C 2.411 178.503 176.094 -0.004 0.000 1.041 26 V CA 1.879 64.193 62.300 0.023 0.000 1.040 26 V CB -0.474 31.462 31.823 0.190 0.000 0.671 26 V HN 0.348 nan 8.190 nan 0.000 0.455 27 A N 0.015 122.846 122.820 0.018 0.000 1.855 27 A HA -0.219 4.101 4.320 0.000 0.000 0.215 27 A C 1.977 179.571 177.584 0.017 0.000 1.191 27 A CA 1.963 54.006 52.037 0.010 0.000 0.613 27 A CB -0.692 18.320 19.000 0.020 0.000 0.829 27 A HN 0.502 nan 8.150 nan 0.000 0.442 28 D N -0.193 120.215 120.400 0.013 0.000 2.103 28 D HA -0.143 4.497 4.640 0.000 0.000 0.190 28 D C 2.075 178.387 176.300 0.021 0.000 0.997 28 D CA 1.687 55.697 54.000 0.017 0.000 0.833 28 D CB -0.683 40.121 40.800 0.007 0.000 0.961 28 D HN 0.143 nan 8.370 nan 0.000 0.447 29 V N 1.007 120.904 119.914 -0.028 0.000 2.287 29 V HA -0.237 3.883 4.120 0.000 0.000 0.248 29 V C 2.092 178.212 176.094 0.043 0.000 1.053 29 V CA 1.903 64.165 62.300 -0.063 0.000 1.027 29 V CB -0.465 31.183 31.823 -0.291 0.000 0.646 29 V HN 0.278 nan 8.190 nan 0.000 0.447 30 E N -0.700 119.523 120.200 0.038 0.000 2.418 30 E HA -0.081 4.269 4.350 0.000 0.000 0.197 30 E C 2.033 178.749 176.600 0.193 0.000 1.026 30 E CA 0.788 57.294 56.400 0.178 0.000 0.862 30 E CB 0.001 29.763 29.700 0.102 0.000 0.799 30 E HN 0.672 nan 8.360 nan 0.000 0.518 31 I N 0.867 121.511 120.570 0.124 0.000 2.339 31 I HA -0.196 3.974 4.170 0.000 0.000 0.245 31 I C 2.205 178.406 176.117 0.140 0.000 1.096 31 I CA 0.996 62.356 61.300 0.100 0.000 1.408 31 I CB 0.174 38.209 38.000 0.059 0.000 1.092 31 I HN -0.087 nan 8.210 nan 0.000 0.423 32 K N -0.170 120.332 120.400 0.170 0.000 2.057 32 K HA -0.273 4.047 4.320 0.000 0.000 0.206 32 K C 2.188 179.015 176.600 0.377 0.000 1.050 32 K CA 1.710 58.129 56.287 0.219 0.000 0.935 32 K CB -0.424 32.187 32.500 0.184 0.000 0.715 32 K HN 0.396 nan 8.250 nan 0.000 0.439 33 H N 1.522 120.759 119.070 0.277 0.000 2.321 33 H HA -0.119 4.437 4.556 0.000 0.000 0.295 33 H C 1.140 176.731 175.328 0.439 0.000 1.102 33 H CA 2.081 58.365 56.048 0.394 0.000 1.266 33 H CB 0.144 30.072 29.762 0.276 0.000 1.363 33 H HN 0.048 nan 8.280 nan 0.000 0.492 34 K N 0.360 120.891 120.400 0.217 0.000 2.444 34 K HA 0.080 4.400 4.320 0.000 0.000 0.193 34 K C 0.474 177.068 176.600 -0.011 0.000 1.024 34 K CA -0.083 56.240 56.287 0.061 0.000 1.077 34 K CB 0.528 33.050 32.500 0.035 0.000 0.833 34 K HN 0.227 nan 8.250 nan 0.000 0.517 35 K N 1.597 121.980 120.400 -0.028 0.000 2.286 35 K HA 0.057 4.377 4.320 0.000 0.000 0.256 35 K C -0.160 176.077 176.600 -0.605 0.000 0.999 35 K CA 0.167 56.329 56.287 -0.209 0.000 0.908 35 K CB 0.409 32.854 32.500 -0.090 0.000 0.981 35 K HN -0.074 nan 8.250 nan 0.000 0.500 36 K N 2.467 122.632 120.400 -0.391 0.000 2.379 36 K HA 0.069 4.389 4.320 0.000 0.000 0.284 36 K C -0.500 175.862 176.600 -0.398 0.000 1.044 36 K CA -0.081 56.002 56.287 -0.339 0.000 0.974 36 K CB 0.345 32.752 32.500 -0.156 0.000 0.962 36 K HN 0.423 nan 8.250 nan 0.000 0.474 37 H N 2.417 121.505 119.070 0.030 0.000 2.466 37 H HA 0.188 4.744 4.556 0.000 0.000 0.338 37 H C -0.423 174.911 175.328 0.011 0.000 1.091 37 H CA -0.780 55.268 56.048 -0.001 0.000 1.207 37 H CB 1.251 31.000 29.762 -0.022 0.000 1.466 37 H HN 0.309 nan 8.280 nan 0.000 0.493 38 K N 1.776 122.238 120.400 0.104 0.000 2.338 38 K HA 0.149 4.469 4.320 0.000 0.000 0.290 38 K C 0.136 176.791 176.600 0.091 0.000 1.069 38 K CA -0.245 56.080 56.287 0.064 0.000 0.941 38 K CB 0.551 33.062 32.500 0.019 0.000 1.023 38 K HN 0.399 nan 8.250 nan 0.000 0.477 39 C N 4.984 124.366 119.300 0.136 0.000 2.657 39 C HA 0.059 4.519 4.460 0.000 0.000 0.420 39 C C -0.752 174.316 174.990 0.129 0.000 1.323 39 C CA -1.539 57.582 59.018 0.171 0.000 1.894 39 C CB 0.077 27.956 27.740 0.231 0.000 2.681 39 C HN 0.736 nan 8.230 nan 0.000 0.613 40 P HA -0.107 nan 4.420 nan 0.000 0.214 40 P C 1.712 178.999 177.300 -0.021 0.000 1.162 40 P CA 1.216 64.369 63.100 0.089 0.000 0.879 40 P CB -0.006 31.812 31.700 0.197 0.000 0.786 41 V N 0.342 120.155 119.914 -0.168 0.000 2.215 41 V HA -0.289 3.831 4.120 0.000 0.000 0.246 41 V C 2.230 178.265 176.094 -0.099 0.000 1.047 41 V CA 2.263 64.374 62.300 -0.314 0.000 0.999 41 V CB -1.253 30.212 31.823 -0.598 0.000 0.635 41 V HN 0.330 nan 8.190 nan 0.000 0.450 42 C N -0.302 118.998 119.300 -0.000 0.000 1.719 42 C HA 0.652 5.112 4.460 0.000 0.000 0.292 42 C C 2.022 177.066 174.990 0.091 0.000 3.002 42 C CA 0.267 59.327 59.018 0.071 0.000 1.822 42 C CB 0.277 28.111 27.740 0.158 0.000 2.192 42 C HN 0.589 nan 8.230 nan 0.000 0.323 43 G N -1.590 107.300 108.800 0.151 0.000 2.958 43 G HA2 0.288 4.248 3.960 0.000 0.000 0.225 43 G HA3 0.288 4.248 3.960 0.000 0.000 0.225 43 G C 0.032 175.005 174.900 0.121 0.000 1.036 43 G CA -0.033 45.134 45.100 0.111 0.000 0.880 43 G HN 0.512 nan 8.290 nan 0.000 0.557 44 F N 2.027 121.950 119.950 -0.046 0.000 2.563 44 F HA 0.225 4.752 4.527 -0.000 0.000 0.363 44 F C 1.311 177.098 175.800 -0.022 0.000 1.123 44 F CA 0.231 58.180 58.000 -0.086 0.000 1.307 44 F CB 0.976 39.831 39.000 -0.241 0.000 1.115 44 F HN -0.131 nan 8.300 nan 0.000 0.592 45 K N 4.203 124.568 120.400 -0.058 0.000 3.192 45 K HA 0.074 4.394 4.320 0.000 0.000 0.269 45 K C -0.061 176.578 176.600 0.066 0.000 1.270 45 K CA 0.167 56.446 56.287 -0.013 0.000 1.249 45 K CB -0.178 32.257 32.500 -0.109 0.000 1.528 45 K HN 0.503 nan 8.250 nan 0.000 0.360 46 K N 1.425 121.927 120.400 0.170 0.000 3.010 46 K HA 0.240 4.560 4.320 0.000 0.000 0.211 46 K C -0.424 176.297 176.600 0.201 0.000 1.146 46 K CA -0.159 56.241 56.287 0.189 0.000 1.070 46 K CB 0.508 33.162 32.500 0.257 0.000 0.908 46 K HN 0.124 nan 8.250 nan 0.000 0.463 47 L N 1.763 123.116 121.223 0.217 0.000 2.275 47 L HA 0.387 4.727 4.340 0.000 0.000 0.288 47 L C -0.056 177.040 176.870 0.377 0.000 1.046 47 L CA -0.391 54.627 54.840 0.298 0.000 0.805 47 L CB 0.969 43.221 42.059 0.322 0.000 1.193 47 L HN 0.074 nan 8.230 nan 0.000 0.426 48 K N 3.258 123.861 120.400 0.337 0.000 2.435 48 K HA 0.431 4.751 4.320 0.000 0.000 0.251 48 K C -0.770 175.918 176.600 0.146 0.000 0.954 48 K CA -1.042 55.405 56.287 0.267 0.000 0.820 48 K CB 2.929 35.491 32.500 0.104 0.000 1.292 48 K HN 0.431 nan 8.250 nan 0.000 0.436 49 R N 1.181 121.574 120.500 -0.179 0.000 2.347 49 R HA 0.144 4.484 4.340 0.000 0.000 0.304 49 R C 0.315 176.381 176.300 -0.390 0.000 1.072 49 R CA 0.342 56.004 56.100 -0.730 0.000 0.980 49 R CB 1.006 30.613 30.300 -1.154 0.000 0.986 49 R HN 0.890 nan 8.270 nan 0.000 0.448 50 A N 3.391 126.001 122.820 -0.351 0.000 2.044 50 A HA 0.262 4.582 4.320 0.000 0.000 0.213 50 A C 0.800 178.270 177.584 -0.190 0.000 1.169 50 A CA 1.094 53.013 52.037 -0.197 0.000 0.724 50 A CB 0.333 19.253 19.000 -0.134 0.000 0.840 50 A HN 0.821 nan 8.150 nan 0.000 0.463 51 G N -2.217 106.426 108.800 -0.261 0.000 2.427 51 G HA2 0.388 4.348 3.960 0.000 0.000 0.306 51 G HA3 0.388 4.348 3.960 0.000 0.000 0.306 51 G C -0.937 173.819 174.900 -0.240 0.000 1.280 51 G CA 0.020 45.007 45.100 -0.190 0.000 0.837 51 G HN -0.003 nan 8.290 nan 0.000 0.482 52 T N 1.345 115.793 114.554 -0.176 0.000 2.736 52 T HA 0.390 4.740 4.350 0.000 0.000 0.275 52 T C 1.543 176.124 174.700 -0.198 0.000 0.962 52 T CA 2.075 64.053 62.100 -0.203 0.000 1.214 52 T CB -0.069 68.710 68.868 -0.149 0.000 0.904 52 T HN 2.243 nan 8.240 nan 0.000 0.529 53 G N 3.856 112.516 108.800 -0.234 0.000 2.155 53 G HA2 -0.243 3.717 3.960 0.000 0.000 0.257 53 G HA3 -0.243 3.717 3.960 0.000 0.000 0.257 53 G C 0.133 174.993 174.900 -0.067 0.000 0.983 53 G CA -0.240 44.815 45.100 -0.075 0.000 0.676 53 G HN 0.720 nan 8.290 nan 0.000 0.528 54 I N -0.367 120.020 120.570 -0.305 0.000 2.406 54 I HA 0.597 4.767 4.170 0.000 0.000 0.290 54 I C -0.161 175.698 176.117 -0.430 0.000 0.999 54 I CA -1.006 60.165 61.300 -0.215 0.000 1.124 54 I CB 0.987 38.893 38.000 -0.157 0.000 1.289 54 I HN 0.092 nan 8.210 nan 0.000 0.441 55 W N 6.654 127.913 121.300 -0.069 0.000 2.799 55 W HA 0.783 5.443 4.660 -0.000 0.000 0.349 55 W C -0.193 176.285 176.519 -0.069 0.000 1.100 55 W CA -0.575 56.738 57.345 -0.053 0.000 1.174 55 W CB 1.463 30.892 29.460 -0.053 0.000 1.427 55 W HN 0.208 nan 8.180 nan 0.000 0.547 56 M N 1.445 121.173 119.600 0.213 0.000 2.644 56 M HA 0.539 5.019 4.480 0.000 0.000 0.273 56 M C -1.804 174.607 176.300 0.184 0.000 1.253 56 M CA -0.547 54.828 55.300 0.125 0.000 0.852 56 M CB 1.905 34.541 32.600 0.059 0.000 1.708 56 M HN 0.573 nan 8.290 nan 0.000 0.471 57 C N 1.302 120.712 119.300 0.183 0.000 2.319 57 C HA 0.644 5.104 4.460 0.000 0.000 0.323 57 C C 1.506 176.599 174.990 0.171 0.000 1.277 57 C CA -0.004 59.141 59.018 0.212 0.000 1.517 57 C CB 0.364 28.262 27.740 0.263 0.000 2.206 57 C HN 1.052 nan 8.230 nan 0.000 0.486 58 G N 2.219 111.114 108.800 0.158 0.000 2.470 58 G HA2 -0.183 3.777 3.960 0.000 0.000 0.220 58 G HA3 -0.183 3.777 3.960 0.000 0.000 0.220 58 G C 1.265 176.242 174.900 0.128 0.000 1.121 58 G CA 1.287 46.458 45.100 0.119 0.000 0.766 58 G HN 0.948 nan 8.290 nan 0.000 0.553 59 H N 0.448 119.553 119.070 0.059 0.000 2.261 59 H HA -0.118 4.438 4.556 -0.000 0.000 0.301 59 H C 2.449 177.770 175.328 -0.012 0.000 1.067 59 H CA 2.065 58.113 56.048 -0.001 0.000 1.297 59 H CB -0.504 29.240 29.762 -0.029 0.000 1.377 59 H HN 0.305 nan 8.280 nan 0.000 0.492 60 C N -0.658 118.607 119.300 -0.058 0.000 3.183 60 C HA 0.582 5.042 4.460 0.000 0.000 0.285 60 C C 1.901 176.900 174.990 0.015 0.000 1.313 60 C CA 0.507 59.455 59.018 -0.117 0.000 1.711 60 C CB -0.224 27.478 27.740 -0.063 0.000 2.135 60 C HN 0.897 nan 8.230 nan 0.000 0.651 61 G N 0.266 109.109 108.800 0.072 0.000 2.179 61 G HA2 -0.333 3.627 3.960 0.000 0.000 0.260 61 G HA3 -0.333 3.627 3.960 0.000 0.000 0.260 61 G C -0.080 174.903 174.900 0.139 0.000 0.977 61 G CA 0.415 45.565 45.100 0.084 0.000 0.641 61 G HN 0.956 nan 8.290 nan 0.000 0.533 62 Y N 2.283 122.609 120.300 0.043 0.000 2.802 62 Y HA 0.368 4.918 4.550 0.000 0.000 0.351 62 Y C 0.869 176.812 175.900 0.072 0.000 1.237 62 Y CA 0.286 58.417 58.100 0.052 0.000 1.599 62 Y CB 0.146 38.641 38.460 0.058 0.000 1.214 62 Y HN 0.222 nan 8.280 nan 0.000 0.520 63 K N 7.871 128.108 120.400 -0.272 0.000 2.248 63 K HA 0.458 4.778 4.320 0.000 0.000 0.281 63 K C -0.823 175.480 176.600 -0.494 0.000 1.054 63 K CA -0.450 55.685 56.287 -0.253 0.000 0.903 63 K CB 0.365 32.791 32.500 -0.123 0.000 1.077 63 K HN 0.755 nan 8.250 nan 0.000 0.474 64 I N 0.257 120.638 120.570 -0.315 0.000 3.067 64 I HA 0.594 4.764 4.170 0.000 0.000 0.312 64 I C -0.576 175.534 176.117 -0.011 0.000 1.073 64 I CA -1.464 59.682 61.300 -0.257 0.000 1.016 64 I CB 2.091 39.972 38.000 -0.198 0.000 1.227 64 I HN 0.423 nan 8.210 nan 0.000 0.456 65 A N 1.931 124.751 122.820 0.001 0.000 2.256 65 A HA 0.850 5.170 4.320 0.000 0.000 0.317 65 A C 0.012 177.643 177.584 0.078 0.000 1.318 65 A CA -0.072 52.002 52.037 0.062 0.000 0.894 65 A CB 0.242 19.254 19.000 0.020 0.000 1.165 65 A HN 1.057 nan 8.150 nan 0.000 0.525 66 G N 1.032 109.943 108.800 0.184 0.000 3.183 66 G HA2 0.643 4.603 3.960 0.000 0.000 0.247 66 G HA3 0.643 4.603 3.960 0.000 0.000 0.247 66 G C 0.363 175.355 174.900 0.152 0.000 1.211 66 G CA -0.029 45.099 45.100 0.047 0.000 0.835 66 G HN 1.112 nan 8.290 nan 0.000 0.604 67 G N -1.563 107.294 108.800 0.095 0.000 2.683 67 G HA2 0.303 4.263 3.960 0.000 0.000 0.260 67 G HA3 0.303 4.263 3.960 0.000 0.000 0.260 67 G C 1.020 176.075 174.900 0.258 0.000 1.238 67 G CA 0.466 45.649 45.100 0.138 0.000 0.934 67 G HN 0.646 nan 8.290 nan 0.000 0.534 68 C N -1.776 117.527 119.300 0.006 0.000 2.500 68 C HA 0.113 4.573 4.460 0.000 0.000 0.279 68 C C 2.051 176.810 174.990 -0.384 0.000 1.288 68 C CA 0.644 59.447 59.018 -0.360 0.000 1.710 68 C CB -0.966 26.269 27.740 -0.842 0.000 2.052 68 C HN 0.653 nan 8.230 nan 0.000 0.488 69 Y N -0.527 119.931 120.300 0.264 0.000 2.453 69 Y HA 0.309 4.859 4.550 -0.000 0.000 0.247 69 Y C 0.786 177.129 175.900 0.739 0.000 1.124 69 Y CA -0.147 58.139 58.100 0.311 0.000 1.243 69 Y CB 0.024 38.448 38.460 -0.059 0.000 1.213 69 Y HN 0.343 nan 8.280 nan 0.000 0.523 70 Q N 1.378 121.552 119.800 0.624 0.000 2.397 70 Q HA 0.262 4.602 4.340 0.000 0.000 0.275 70 Q C -2.226 173.441 176.000 -0.555 0.000 1.090 70 Q CA -2.330 53.490 55.803 0.028 0.000 0.809 70 Q CB 2.521 31.250 28.738 -0.016 0.000 1.362 70 Q HN -0.173 nan 8.270 nan 0.000 0.431 71 P HA -0.106 nan 4.420 nan 0.000 0.225 71 P C -0.555 176.305 177.300 -0.733 0.000 1.156 71 P CA 1.026 62.997 63.100 -1.881 0.000 0.787 71 P CB 0.718 31.309 31.700 -1.849 0.000 0.802 72 E N -0.264 119.651 120.200 -0.475 0.000 2.248 72 E HA 0.359 4.709 4.350 0.000 0.000 0.267 72 E C -0.288 176.229 176.600 -0.138 0.000 0.877 72 E CA -0.596 55.662 56.400 -0.237 0.000 0.759 72 E CB 2.103 31.692 29.700 -0.185 0.000 1.182 72 E HN -0.040 nan 8.360 nan 0.000 0.418 73 T N -1.941 112.568 114.554 -0.076 0.000 2.918 73 T HA 0.240 4.590 4.350 0.000 0.000 0.286 73 T C 1.258 175.945 174.700 -0.022 0.000 1.026 73 T CA -0.794 61.288 62.100 -0.030 0.000 1.031 73 T CB 1.368 70.232 68.868 -0.007 0.000 1.046 73 T HN 0.134 nan 8.240 nan 0.000 0.479 74 V N 1.778 121.687 119.914 -0.008 0.000 2.370 74 V HA -0.186 3.934 4.120 0.000 0.000 0.252 74 V C 3.026 179.116 176.094 -0.006 0.000 1.068 74 V CA 2.447 64.743 62.300 -0.006 0.000 1.061 74 V CB -1.581 30.243 31.823 0.003 0.000 0.656 74 V HN 1.070 nan 8.190 nan 0.000 0.455 75 A N 0.252 123.070 122.820 -0.002 0.000 2.067 75 A HA 0.137 4.457 4.320 0.000 0.000 0.217 75 A C 2.340 179.921 177.584 -0.006 0.000 1.156 75 A CA 1.286 53.322 52.037 -0.001 0.000 0.683 75 A CB -0.775 18.227 19.000 0.003 0.000 0.808 75 A HN 0.525 nan 8.150 nan 0.000 0.455 76 G N 0.159 108.952 108.800 -0.012 0.000 2.421 76 G HA2 -0.163 3.797 3.960 0.000 0.000 0.217 76 G HA3 -0.163 3.797 3.960 0.000 0.000 0.217 76 G C 1.614 176.505 174.900 -0.016 0.000 1.143 76 G CA 0.914 46.004 45.100 -0.016 0.000 0.784 76 G HN 0.579 nan 8.290 nan 0.000 0.541 77 K N 0.663 121.053 120.400 -0.018 0.000 2.103 77 K HA 0.163 4.483 4.320 0.000 0.000 0.204 77 K C 2.792 179.386 176.600 -0.009 0.000 1.052 77 K CA 0.818 57.095 56.287 -0.016 0.000 0.945 77 K CB -0.144 32.345 32.500 -0.018 0.000 0.722 77 K HN 0.223 nan 8.250 nan 0.000 0.443 78 A N 1.296 124.112 122.820 -0.006 0.000 2.125 78 A HA -0.082 4.238 4.320 0.000 0.000 0.219 78 A C 2.261 179.844 177.584 -0.002 0.000 1.156 78 A CA 1.038 53.073 52.037 -0.003 0.000 0.671 78 A CB -0.513 18.486 19.000 -0.002 0.000 0.794 78 A HN 0.052 nan 8.150 nan 0.000 0.459 79 V N -0.121 119.792 119.914 -0.002 0.000 2.283 79 V HA -0.310 3.810 4.120 0.000 0.000 0.243 79 V C 2.570 178.664 176.094 0.000 0.000 1.039 79 V CA 2.091 64.391 62.300 -0.000 0.000 1.016 79 V CB -0.807 31.016 31.823 0.000 0.000 0.650 79 V HN 0.591 nan 8.190 nan 0.000 0.449 80 M N -0.082 119.518 119.600 -0.001 0.000 2.113 80 M HA -0.306 4.174 4.480 0.000 0.000 0.255 80 M C 2.128 178.428 176.300 -0.000 0.000 1.073 80 M CA 2.230 57.530 55.300 -0.000 0.000 1.091 80 M CB -0.752 31.846 32.600 -0.002 0.000 1.309 80 M HN 0.328 nan 8.290 nan 0.000 0.407 81 K N 0.781 121.180 120.400 -0.001 0.000 1.968 81 K HA 0.045 4.365 4.320 0.000 0.000 0.222 81 K C 1.288 177.888 176.600 0.000 0.000 1.043 81 K CA 0.851 57.138 56.287 -0.001 0.000 0.991 81 K CB -0.868 31.631 32.500 -0.001 0.000 0.744 81 K HN 0.323 nan 8.250 nan 0.000 0.445 82 A N 0.000 122.820 122.820 0.000 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 0.001 0.000 0.836 82 A CB 0.000 19.001 19.000 0.001 0.000 0.831 82 A HN 0.000 nan 8.150 nan 0.000 0.486