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 2vqk_1_A DATA FIRST_RESID 18 DATA SEQUENCE NWVAcGILEG GLKAAGVLEE GQYNRELAEA IAAKGEGFWT TQFPQIGDWN DATA SEQUENCE EDQAAALADR AQTcGLVKAD TY 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 18 N HA 0.000 nan 4.740 nan 0.000 0.000 18 N C 0.000 175.434 175.510 -0.126 0.000 0.000 18 N CA 0.000 52.942 53.050 -0.180 0.000 0.000 18 N CB 0.000 38.189 38.487 -0.496 0.000 0.000 19 W N -0.174 121.125 121.300 -0.002 0.000 2.350 19 W HA 0.039 4.699 4.660 0.000 0.000 0.289 19 W C 0.584 177.101 176.519 -0.002 0.000 1.215 19 W CA 1.286 58.629 57.345 -0.003 0.000 1.236 19 W CB -1.010 28.448 29.460 -0.003 0.000 1.130 19 W HN 0.246 nan 8.180 nan 0.000 0.541 20 V N 1.966 121.620 119.914 -0.434 0.000 2.323 20 V HA -0.221 3.900 4.120 0.002 0.000 0.244 20 V C 2.795 178.824 176.094 -0.110 0.000 1.041 20 V CA 2.372 64.545 62.300 -0.213 0.000 1.025 20 V CB -1.521 30.097 31.823 -0.342 0.000 0.656 20 V HN 0.381 nan 8.190 nan 0.000 0.451 21 A N -1.021 121.709 122.820 -0.149 0.000 1.902 21 A HA -0.251 4.070 4.320 0.002 0.000 0.217 21 A C 2.309 179.873 177.584 -0.033 0.000 1.181 21 A CA 2.204 54.192 52.037 -0.083 0.000 0.623 21 A CB -1.118 17.827 19.000 -0.092 0.000 0.818 21 A HN 0.586 nan 8.150 nan 0.000 0.443 22 c N -1.059 117.533 118.600 -0.013 0.000 2.432 22 c HA 0.072 4.644 4.570 0.002 0.000 0.280 22 c C 2.902 177.014 174.090 0.037 0.000 1.353 22 c CA 0.442 56.785 56.329 0.022 0.000 1.766 22 c CB -1.478 41.062 42.510 0.049 0.000 1.924 22 c HN 0.714 nan 8.230 nan 0.000 0.509 23 G N 0.381 109.214 108.800 0.054 0.000 2.394 23 G HA2 -0.089 3.873 3.960 0.002 0.000 0.215 23 G HA3 -0.089 3.873 3.960 0.002 0.000 0.215 23 G C 1.478 176.398 174.900 0.034 0.000 1.165 23 G CA 0.464 45.600 45.100 0.061 0.000 0.784 23 G HN 0.506 nan 8.290 nan 0.000 0.535 24 I N 0.162 120.743 120.570 0.019 0.000 2.226 24 I HA -0.134 4.038 4.170 0.002 0.000 0.245 24 I C 2.566 178.688 176.117 0.007 0.000 1.100 24 I CA 0.617 61.922 61.300 0.009 0.000 1.374 24 I CB -0.155 37.843 38.000 -0.004 0.000 1.057 24 I HN 0.179 nan 8.210 nan 0.000 0.413 25 L N 0.955 122.181 121.223 0.005 0.000 2.046 25 L HA -0.224 4.118 4.340 0.002 0.000 0.208 25 L C 2.427 179.301 176.870 0.007 0.000 1.077 25 L CA 1.932 56.774 54.840 0.003 0.000 0.747 25 L CB -0.658 41.401 42.059 0.001 0.000 0.896 25 L HN 0.239 nan 8.230 nan 0.000 0.432 26 E N -0.892 119.316 120.200 0.013 0.000 2.051 26 E HA -0.177 4.174 4.350 0.002 0.000 0.192 26 E C 2.097 178.704 176.600 0.011 0.000 0.991 26 E CA 1.155 57.563 56.400 0.012 0.000 0.799 26 E CB -0.521 29.190 29.700 0.019 0.000 0.748 26 E HN 0.598 nan 8.360 nan 0.000 0.449 27 G N 0.257 109.066 108.800 0.015 0.000 2.446 27 G HA2 -0.271 3.691 3.960 0.002 0.000 0.217 27 G HA3 -0.271 3.691 3.960 0.002 0.000 0.217 27 G C 1.563 176.469 174.900 0.010 0.000 1.168 27 G CA 0.839 45.947 45.100 0.013 0.000 0.771 27 G HN 0.449 nan 8.290 nan 0.000 0.551 28 G N 0.886 109.691 108.800 0.009 0.000 2.446 28 G HA2 -0.180 3.781 3.960 0.002 0.000 0.217 28 G HA3 -0.180 3.781 3.960 0.002 0.000 0.217 28 G C 1.821 176.724 174.900 0.005 0.000 1.168 28 G CA 0.843 45.947 45.100 0.007 0.000 0.771 28 G HN 0.427 nan 8.290 nan 0.000 0.551 29 L N 0.041 121.265 121.223 0.003 0.000 2.131 29 L HA -0.020 4.321 4.340 0.002 0.000 0.210 29 L C 2.784 179.654 176.870 0.001 0.000 1.092 29 L CA 1.413 56.253 54.840 -0.000 0.000 0.759 29 L CB -0.294 41.764 42.059 -0.003 0.000 0.903 29 L HN 0.243 nan 8.230 nan 0.000 0.435 30 K N 0.578 120.979 120.400 0.003 0.000 2.057 30 K HA -0.138 4.183 4.320 0.002 0.000 0.206 30 K C 2.156 178.758 176.600 0.004 0.000 1.050 30 K CA 1.219 57.508 56.287 0.002 0.000 0.935 30 K CB -0.063 32.439 32.500 0.003 0.000 0.715 30 K HN 0.233 nan 8.250 nan 0.000 0.439 31 A N 0.772 123.596 122.820 0.006 0.000 2.019 31 A HA -0.032 4.289 4.320 0.002 0.000 0.219 31 A C 2.113 179.702 177.584 0.008 0.000 1.164 31 A CA 1.627 53.668 52.037 0.008 0.000 0.644 31 A CB -0.505 18.501 19.000 0.010 0.000 0.805 31 A HN 0.455 nan 8.150 nan 0.000 0.449 32 A N -1.673 121.151 122.820 0.007 0.000 2.208 32 A HA 0.408 4.729 4.320 0.002 0.000 0.209 32 A C 1.766 179.353 177.584 0.006 0.000 1.161 32 A CA 1.142 53.184 52.037 0.008 0.000 0.782 32 A CB -0.921 18.082 19.000 0.006 0.000 0.816 32 A HN 1.848 nan 8.150 nan 0.000 0.477 33 G N -1.088 107.715 108.800 0.004 0.000 2.176 33 G HA2 -0.253 3.709 3.960 0.002 0.000 0.252 33 G HA3 -0.253 3.709 3.960 0.002 0.000 0.252 33 G C 0.888 175.788 174.900 -0.000 0.000 1.024 33 G CA 1.031 46.132 45.100 0.002 0.000 0.755 33 G HN 1.528 nan 8.290 nan 0.000 0.507 34 V N -3.551 116.362 119.914 -0.002 0.000 3.379 34 V HA 0.659 4.780 4.120 0.002 0.000 0.249 34 V C 1.055 177.146 176.094 -0.005 0.000 1.184 34 V CA 0.814 63.111 62.300 -0.004 0.000 1.106 34 V CB 0.359 32.177 31.823 -0.008 0.000 0.826 34 V HN 0.663 nan 8.190 nan 0.000 0.465 35 L N 3.327 124.547 121.223 -0.005 0.000 2.275 35 L HA 0.653 4.994 4.340 0.002 0.000 0.288 35 L C -0.163 176.702 176.870 -0.009 0.000 1.046 35 L CA -0.126 54.709 54.840 -0.007 0.000 0.805 35 L CB 0.869 42.924 42.059 -0.006 0.000 1.193 35 L HN 0.715 nan 8.230 nan 0.000 0.426 36 E N 2.137 122.329 120.200 -0.014 0.000 2.450 36 E HA 0.467 4.818 4.350 0.002 0.000 0.272 36 E C -1.242 175.340 176.600 -0.029 0.000 0.967 36 E CA -1.019 55.371 56.400 -0.017 0.000 0.818 36 E CB 0.885 30.577 29.700 -0.013 0.000 1.401 36 E HN 0.406 nan 8.360 nan 0.000 0.450 37 E N -0.354 119.827 120.200 -0.031 0.000 2.373 37 E HA 0.321 4.673 4.350 0.002 0.000 0.267 37 E C 0.584 177.142 176.600 -0.070 0.000 1.032 37 E CA 1.389 57.762 56.400 -0.045 0.000 0.889 37 E CB 0.726 30.405 29.700 -0.035 0.000 0.984 37 E HN 0.817 nan 8.360 nan 0.000 0.425 38 G N 3.419 112.158 108.800 -0.102 0.000 2.258 38 G HA2 -0.370 3.591 3.960 0.002 0.000 0.274 38 G HA3 -0.370 3.591 3.960 0.002 0.000 0.274 38 G C 0.167 174.916 174.900 -0.252 0.000 1.021 38 G CA 0.741 45.738 45.100 -0.172 0.000 0.798 38 G HN 0.561 nan 8.290 nan 0.000 0.507 39 Q N -0.806 118.885 119.800 -0.181 0.000 2.288 39 Q HA 0.530 4.871 4.340 0.002 0.000 0.254 39 Q C -0.195 175.687 176.000 -0.197 0.000 0.932 39 Q CA -0.661 55.059 55.803 -0.137 0.000 0.902 39 Q CB 0.445 29.152 28.738 -0.051 0.000 1.203 39 Q HN 0.363 nan 8.270 nan 0.000 0.415 40 Y N 2.053 122.350 120.300 -0.005 0.000 2.354 40 Y HA 0.008 4.559 4.550 0.002 0.000 0.322 40 Y C 1.396 177.292 175.900 -0.007 0.000 1.253 40 Y CA -0.383 57.714 58.100 -0.005 0.000 1.272 40 Y CB 0.622 39.080 38.460 -0.005 0.000 1.255 40 Y HN 0.756 nan 8.280 nan 0.000 0.500 41 N N 1.552 120.364 118.700 0.187 0.000 2.037 41 N HA -0.266 4.476 4.740 0.002 0.000 0.196 41 N C 1.944 177.498 175.510 0.073 0.000 1.034 41 N CA 1.958 55.063 53.050 0.092 0.000 0.861 41 N CB -0.130 38.401 38.487 0.073 0.000 1.039 41 N HN 0.761 nan 8.380 nan 0.000 0.427 42 R N 0.658 121.205 120.500 0.080 0.000 2.091 42 R HA -0.106 4.235 4.340 0.002 0.000 0.238 42 R C 2.032 178.359 176.300 0.044 0.000 1.136 42 R CA 1.712 57.836 56.100 0.041 0.000 0.959 42 R CB -0.053 30.255 30.300 0.014 0.000 0.856 42 R HN 0.449 nan 8.270 nan 0.000 0.437 43 E N 0.160 120.408 120.200 0.080 0.000 2.077 43 E HA -0.218 4.134 4.350 0.002 0.000 0.193 43 E C 1.964 178.584 176.600 0.033 0.000 0.989 43 E CA 1.123 57.560 56.400 0.061 0.000 0.800 43 E CB -0.150 29.604 29.700 0.091 0.000 0.746 43 E HN 0.205 nan 8.360 nan 0.000 0.452 44 L N 1.160 122.402 121.223 0.031 0.000 2.046 44 L HA -0.096 4.245 4.340 0.002 0.000 0.208 44 L C 2.225 179.093 176.870 -0.003 0.000 1.077 44 L CA 1.997 56.843 54.840 0.010 0.000 0.747 44 L CB -0.681 41.382 42.059 0.007 0.000 0.896 44 L HN 0.024 nan 8.230 nan 0.000 0.432 45 A N -0.678 122.141 122.820 -0.002 0.000 1.908 45 A HA -0.234 4.087 4.320 0.002 0.000 0.218 45 A C 2.164 179.734 177.584 -0.023 0.000 1.181 45 A CA 1.901 53.926 52.037 -0.019 0.000 0.627 45 A CB -0.659 18.331 19.000 -0.016 0.000 0.818 45 A HN 0.636 nan 8.150 nan 0.000 0.445 46 E N -0.361 119.833 120.200 -0.010 0.000 2.077 46 E HA -0.110 4.242 4.350 0.002 0.000 0.193 46 E C 2.317 178.909 176.600 -0.013 0.000 0.989 46 E CA 0.916 57.309 56.400 -0.010 0.000 0.800 46 E CB -0.284 29.416 29.700 -0.000 0.000 0.746 46 E HN 0.627 nan 8.360 nan 0.000 0.452 47 A N 1.180 123.994 122.820 -0.009 0.000 1.930 47 A HA -0.146 4.175 4.320 0.002 0.000 0.217 47 A C 2.153 179.726 177.584 -0.018 0.000 1.175 47 A CA 0.943 52.974 52.037 -0.009 0.000 0.627 47 A CB -0.486 18.511 19.000 -0.004 0.000 0.815 47 A HN 0.121 nan 8.150 nan 0.000 0.443 48 I N -0.350 120.203 120.570 -0.028 0.000 2.202 48 I HA -0.248 3.923 4.170 0.002 0.000 0.242 48 I C 2.978 179.060 176.117 -0.058 0.000 1.091 48 I CA 1.002 62.276 61.300 -0.044 0.000 1.368 48 I CB -0.354 37.610 38.000 -0.059 0.000 1.058 48 I HN 0.349 nan 8.210 nan 0.000 0.410 49 A N 0.820 123.603 122.820 -0.062 0.000 1.902 49 A HA -0.186 4.135 4.320 0.002 0.000 0.217 49 A C 2.539 180.102 177.584 -0.034 0.000 1.181 49 A CA 1.907 53.904 52.037 -0.066 0.000 0.623 49 A CB -0.817 18.150 19.000 -0.055 0.000 0.818 49 A HN 0.440 nan 8.150 nan 0.000 0.443 50 A N -0.448 122.359 122.820 -0.022 0.000 1.902 50 A HA -0.135 4.187 4.320 0.002 0.000 0.217 50 A C 1.988 179.568 177.584 -0.007 0.000 1.181 50 A CA 1.745 53.776 52.037 -0.011 0.000 0.623 50 A CB -0.295 18.700 19.000 -0.010 0.000 0.818 50 A HN 0.327 nan 8.150 nan 0.000 0.443 51 K N -0.440 119.956 120.400 -0.008 0.000 2.432 51 K HA -0.001 4.320 4.320 0.002 0.000 0.196 51 K C 1.741 178.350 176.600 0.015 0.000 1.038 51 K CA 0.935 57.224 56.287 0.003 0.000 0.986 51 K CB -0.479 32.022 32.500 0.001 0.000 0.782 51 K HN 0.471 nan 8.250 nan 0.000 0.485 52 G N 0.763 109.564 108.800 0.003 0.000 2.838 52 G HA2 -0.064 3.897 3.960 0.002 0.000 0.210 52 G HA3 -0.064 3.897 3.960 0.002 0.000 0.210 52 G C 0.306 175.259 174.900 0.088 0.000 1.153 52 G CA -0.195 44.919 45.100 0.023 0.000 0.778 52 G HN 0.245 nan 8.290 nan 0.000 0.539 53 E N -0.016 120.218 120.200 0.057 0.000 2.398 53 E HA 0.475 4.826 4.350 0.002 0.000 0.263 53 E C 0.576 177.213 176.600 0.061 0.000 1.046 53 E CA 0.466 56.908 56.400 0.069 0.000 0.908 53 E CB 1.067 30.781 29.700 0.023 0.000 0.963 53 E HN 0.270 nan 8.360 nan 0.000 0.431 54 G N 0.593 109.432 108.800 0.065 0.000 2.428 54 G HA2 0.073 4.035 3.960 0.002 0.000 0.305 54 G HA3 0.073 4.035 3.960 0.002 0.000 0.305 54 G C -0.325 174.560 174.900 -0.026 0.000 1.260 54 G CA -0.848 44.243 45.100 -0.015 0.000 0.853 54 G HN 0.423 nan 8.290 nan 0.000 0.480 55 F N -0.539 119.415 119.950 0.007 0.000 2.087 55 F HA -0.050 4.478 4.527 0.002 0.000 0.299 55 F C 2.385 178.096 175.800 -0.148 0.000 1.100 55 F CA 2.338 60.249 58.000 -0.148 0.000 1.226 55 F CB -0.315 38.490 39.000 -0.325 0.000 0.983 55 F HN 0.465 nan 8.300 nan 0.000 0.479 56 W N 0.075 121.578 121.300 0.339 0.000 2.436 56 W HA -0.113 4.548 4.660 0.002 0.000 0.284 56 W C 2.727 179.428 176.519 0.304 0.000 1.225 56 W CA 1.600 59.133 57.345 0.312 0.000 1.271 56 W CB -1.182 28.386 29.460 0.180 0.000 1.114 56 W HN 0.017 nan 8.180 nan 0.000 0.559 57 T N -3.195 111.614 114.554 0.425 0.000 2.904 57 T HA -0.179 4.173 4.350 0.002 0.000 0.267 57 T C 1.739 176.567 174.700 0.214 0.000 1.059 57 T CA 1.740 64.038 62.100 0.329 0.000 1.137 57 T CB -1.028 67.999 68.868 0.265 0.000 0.879 57 T HN 0.195 nan 8.240 nan 0.000 0.467 58 T N 0.270 114.907 114.554 0.139 0.000 2.812 58 T HA -0.086 4.266 4.350 0.002 0.000 0.264 58 T C 2.093 176.809 174.700 0.026 0.000 1.042 58 T CA 0.700 62.831 62.100 0.052 0.000 1.140 58 T CB -0.399 68.460 68.868 -0.014 0.000 0.870 58 T HN 0.237 nan 8.240 nan 0.000 0.445 59 Q N 0.408 120.226 119.800 0.030 0.000 2.187 59 Q HA 0.215 4.556 4.340 0.002 0.000 0.199 59 Q C -0.245 175.515 176.000 -0.400 0.000 0.957 59 Q CA 0.672 56.357 55.803 -0.196 0.000 0.857 59 Q CB -0.035 28.543 28.738 -0.267 0.000 0.929 59 Q HN 0.629 nan 8.270 nan 0.000 0.453 60 F N 0.027 120.066 119.950 0.148 0.000 2.496 60 F HA 0.287 4.815 4.527 0.002 0.000 0.341 60 F C -1.661 174.217 175.800 0.131 0.000 1.134 60 F CA -2.404 55.684 58.000 0.147 0.000 0.968 60 F CB 1.842 40.962 39.000 0.199 0.000 1.205 60 F HN -0.171 nan 8.300 nan 0.000 0.436 61 P HA -0.267 nan 4.420 nan 0.000 0.216 61 P C 1.572 178.989 177.300 0.195 0.000 1.154 61 P CA 1.855 65.057 63.100 0.170 0.000 0.865 61 P CB 0.075 31.847 31.700 0.119 0.000 0.789 62 Q N -1.131 118.796 119.800 0.210 0.000 2.170 62 Q HA -0.139 4.202 4.340 0.002 0.000 0.203 62 Q C 1.717 177.846 176.000 0.215 0.000 0.976 62 Q CA 1.342 57.249 55.803 0.174 0.000 0.858 62 Q CB -0.820 27.990 28.738 0.120 0.000 0.907 62 Q HN 0.181 nan 8.270 nan 0.000 0.433 63 I N 1.558 122.282 120.570 0.257 0.000 2.406 63 I HA -0.043 4.129 4.170 0.002 0.000 0.249 63 I C 2.489 178.883 176.117 0.462 0.000 1.122 63 I CA 1.355 62.848 61.300 0.321 0.000 1.431 63 I CB -1.678 36.497 38.000 0.292 0.000 1.087 63 I HN 0.378 nan 8.210 nan 0.000 0.424 64 G N 0.899 109.896 108.800 0.327 0.000 2.422 64 G HA2 -0.236 3.726 3.960 0.002 0.000 0.218 64 G HA3 -0.236 3.726 3.960 0.002 0.000 0.218 64 G C 1.296 176.314 174.900 0.197 0.000 1.146 64 G CA 0.738 45.984 45.100 0.243 0.000 0.769 64 G HN 0.290 nan 8.290 nan 0.000 0.547 65 D N -0.373 120.146 120.400 0.199 0.000 2.144 65 D HA -0.086 4.556 4.640 0.002 0.000 0.200 65 D C 1.878 178.283 176.300 0.174 0.000 0.978 65 D CA 0.687 54.777 54.000 0.149 0.000 0.833 65 D CB -0.404 40.475 40.800 0.132 0.000 0.961 65 D HN 0.587 nan 8.370 nan 0.000 0.470 66 W N 2.275 123.600 121.300 0.041 0.000 2.358 66 W HA -0.224 4.437 4.660 0.002 0.000 0.303 66 W C 1.928 178.465 176.519 0.029 0.000 1.208 66 W CA 1.622 58.984 57.345 0.027 0.000 1.274 66 W CB -0.519 28.953 29.460 0.019 0.000 1.138 66 W HN -0.113 nan 8.180 nan 0.000 0.515 67 N N 0.601 119.182 118.700 -0.197 0.000 2.069 67 N HA -0.257 4.484 4.740 0.002 0.000 0.191 67 N C 1.628 176.925 175.510 -0.355 0.000 1.031 67 N CA 2.582 55.277 53.050 -0.591 0.000 0.852 67 N CB -0.602 37.793 38.487 -0.153 0.000 1.018 67 N HN 0.457 nan 8.380 nan 0.000 0.423 68 E N -0.615 119.498 120.200 -0.144 0.000 2.072 68 E HA -0.141 4.210 4.350 0.002 0.000 0.191 68 E C 1.183 177.716 176.600 -0.111 0.000 0.985 68 E CA 1.148 57.489 56.400 -0.098 0.000 0.801 68 E CB -0.076 29.607 29.700 -0.030 0.000 0.750 68 E HN 0.472 nan 8.360 nan 0.000 0.452 69 D N 0.425 120.763 120.400 -0.103 0.000 2.117 69 D HA -0.131 4.510 4.640 0.002 0.000 0.198 69 D C 2.026 178.247 176.300 -0.132 0.000 0.982 69 D CA 0.860 54.812 54.000 -0.079 0.000 0.828 69 D CB -0.085 40.702 40.800 -0.021 0.000 0.967 69 D HN 0.078 nan 8.370 nan 0.000 0.464 70 Q N 0.323 119.965 119.800 -0.263 0.000 2.172 70 Q HA 0.042 4.384 4.340 0.002 0.000 0.200 70 Q C 2.144 178.021 176.000 -0.205 0.000 0.964 70 Q CA 0.811 56.455 55.803 -0.266 0.000 0.855 70 Q CB -0.373 28.075 28.738 -0.484 0.000 0.918 70 Q HN 0.236 nan 8.270 nan 0.000 0.444 71 A N 1.125 123.814 122.820 -0.218 0.000 1.877 71 A HA -0.073 4.248 4.320 0.002 0.000 0.216 71 A C 2.325 179.856 177.584 -0.089 0.000 1.186 71 A CA 1.905 53.855 52.037 -0.145 0.000 0.620 71 A CB -0.693 18.226 19.000 -0.134 0.000 0.822 71 A HN 0.348 nan 8.150 nan 0.000 0.443 72 A N -0.215 122.557 122.820 -0.078 0.000 1.933 72 A HA 0.170 4.491 4.320 0.002 0.000 0.218 72 A C 2.475 180.036 177.584 -0.039 0.000 1.175 72 A CA 2.049 54.058 52.037 -0.046 0.000 0.628 72 A CB -0.932 18.047 19.000 -0.036 0.000 0.814 72 A HN 1.041 nan 8.150 nan 0.000 0.444 73 A N -0.731 122.059 122.820 -0.049 0.000 1.930 73 A HA 0.014 4.335 4.320 0.002 0.000 0.217 73 A C 2.087 179.652 177.584 -0.032 0.000 1.175 73 A CA 1.655 53.671 52.037 -0.035 0.000 0.627 73 A CB -0.515 18.463 19.000 -0.036 0.000 0.815 73 A HN 0.566 nan 8.150 nan 0.000 0.443 74 L N -0.311 120.884 121.223 -0.046 0.000 2.093 74 L HA 0.014 4.355 4.340 0.002 0.000 0.208 74 L C 2.666 179.521 176.870 -0.024 0.000 1.085 74 L CA 1.968 56.786 54.840 -0.036 0.000 0.755 74 L CB -0.829 41.200 42.059 -0.050 0.000 0.904 74 L HN 0.339 nan 8.230 nan 0.000 0.435 75 A N -0.973 121.832 122.820 -0.025 0.000 1.933 75 A HA -0.197 4.125 4.320 0.002 0.000 0.218 75 A C 1.967 179.549 177.584 -0.003 0.000 1.175 75 A CA 1.747 53.777 52.037 -0.011 0.000 0.628 75 A CB -0.692 18.303 19.000 -0.008 0.000 0.814 75 A HN 0.487 nan 8.150 nan 0.000 0.444 76 D N -0.293 120.104 120.400 -0.006 0.000 2.117 76 D HA -0.122 4.519 4.640 0.002 0.000 0.197 76 D C 2.197 178.497 176.300 0.000 0.000 0.987 76 D CA 1.132 55.132 54.000 -0.000 0.000 0.829 76 D CB -0.341 40.457 40.800 -0.003 0.000 0.961 76 D HN 0.448 nan 8.370 nan 0.000 0.460 77 R N 0.610 121.107 120.500 -0.004 0.000 2.115 77 R HA 0.011 4.352 4.340 0.002 0.000 0.230 77 R C 2.243 178.543 176.300 0.000 0.000 1.111 77 R CA 1.051 57.149 56.100 -0.003 0.000 0.976 77 R CB -0.229 30.066 30.300 -0.007 0.000 0.870 77 R HN 0.093 nan 8.270 nan 0.000 0.445 78 A N 1.142 123.961 122.820 -0.001 0.000 1.902 78 A HA -0.235 4.087 4.320 0.002 0.000 0.217 78 A C 2.122 179.709 177.584 0.005 0.000 1.181 78 A CA 1.279 53.316 52.037 0.001 0.000 0.623 78 A CB -0.465 18.534 19.000 -0.002 0.000 0.818 78 A HN 0.350 nan 8.150 nan 0.000 0.443 79 Q N -0.771 119.033 119.800 0.008 0.000 2.084 79 Q HA -0.157 4.184 4.340 0.002 0.000 0.202 79 Q C 1.969 177.977 176.000 0.013 0.000 0.978 79 Q CA 2.023 57.833 55.803 0.012 0.000 0.844 79 Q CB -0.270 28.479 28.738 0.019 0.000 0.898 79 Q HN 0.603 nan 8.270 nan 0.000 0.426 80 T N -0.326 114.235 114.554 0.012 0.000 2.833 80 T HA -0.145 4.206 4.350 0.002 0.000 0.269 80 T C 1.604 176.315 174.700 0.017 0.000 1.054 80 T CA 1.126 63.234 62.100 0.013 0.000 1.135 80 T CB -0.254 68.620 68.868 0.010 0.000 0.869 80 T HN 0.360 nan 8.240 nan 0.000 0.466 81 c N 1.342 119.952 118.600 0.016 0.000 2.573 81 c HA 0.435 5.006 4.570 0.002 0.000 0.273 81 c C 2.058 176.163 174.090 0.025 0.000 1.346 81 c CA -0.277 56.066 56.329 0.024 0.000 1.702 81 c CB -1.719 40.803 42.510 0.020 0.000 1.751 81 c HN 0.829 nan 8.230 nan 0.000 0.583 82 G N 0.968 109.778 108.800 0.018 0.000 2.198 82 G HA2 -0.269 3.692 3.960 0.002 0.000 0.260 82 G HA3 -0.269 3.692 3.960 0.002 0.000 0.260 82 G C 0.507 175.409 174.900 0.004 0.000 1.025 82 G CA 0.516 45.623 45.100 0.012 0.000 0.769 82 G HN 0.584 nan 8.290 nan 0.000 0.507 83 L N -1.193 120.031 121.223 0.002 0.000 2.477 83 L HA 0.348 4.690 4.340 0.002 0.000 0.220 83 L C 1.225 178.083 176.870 -0.020 0.000 1.106 83 L CA 0.856 55.692 54.840 -0.006 0.000 0.851 83 L CB -0.003 42.056 42.059 -0.001 0.000 0.994 83 L HN 0.444 nan 8.230 nan 0.000 0.462 84 V N -4.001 115.902 119.914 -0.020 0.000 3.114 84 V HA 0.452 4.573 4.120 0.002 0.000 0.308 84 V C -0.748 175.327 176.094 -0.032 0.000 1.168 84 V CA -1.299 60.979 62.300 -0.036 0.000 1.015 84 V CB 1.942 33.758 31.823 -0.012 0.000 1.050 84 V HN -0.011 nan 8.190 nan 0.000 0.433 85 K N 1.833 122.188 120.400 -0.075 0.000 2.185 85 K HA 0.721 5.042 4.320 0.002 0.000 0.271 85 K C 0.318 176.992 176.600 0.122 0.000 1.013 85 K CA 0.132 56.401 56.287 -0.030 0.000 0.943 85 K CB 1.567 33.943 32.500 -0.207 0.000 0.998 85 K HN 1.117 nan 8.250 nan 0.000 0.468 86 A N 2.682 125.576 122.820 0.124 0.000 2.483 86 A HA 0.014 4.335 4.320 0.002 0.000 0.238 86 A C -0.282 177.416 177.584 0.189 0.000 1.070 86 A CA -0.267 51.845 52.037 0.124 0.000 0.770 86 A CB 0.094 19.140 19.000 0.076 0.000 1.008 86 A HN 0.651 nan 8.150 nan 0.000 0.497 87 D N 1.135 121.598 120.400 0.105 0.000 2.414 87 D HA 0.381 5.022 4.640 0.002 0.000 0.242 87 D C 0.884 177.171 176.300 -0.023 0.000 1.129 87 D CA 0.924 54.932 54.000 0.013 0.000 0.885 87 D CB 1.009 41.799 40.800 -0.017 0.000 1.198 87 D HN 0.706 nan 8.370 nan 0.000 0.437 88 T N -2.751 111.737 114.554 -0.109 0.000 2.883 88 T HA 0.823 5.174 4.350 0.002 0.000 0.284 88 T C -0.142 174.502 174.700 -0.093 0.000 1.041 88 T CA -0.613 61.443 62.100 -0.073 0.000 1.007 88 T CB 1.028 69.865 68.868 -0.052 0.000 1.220 88 T HN 0.526 nan 8.240 nan 0.000 0.552 89 Y N 0.000 120.263 120.300 -0.062 0.000 2.660 89 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 89 Y CA 0.000 nan 58.100 nan 0.000 1.940 89 Y CB 0.000 nan 38.460 nan 0.000 1.050 89 Y HN 0.000 nan 8.280 nan 0.000 0.758