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 1v15_1_A DATA FIRST_RESID 3 DATA SEQUENCE SKRNKPGKAT GKGKPVGDKW LDDAGKDSGA PIXXXXXXXX XXXXXKSFDD DATA SEQUENCE FRKAVWEEVS KDPXXXXXXX XXXKSSVSKG YSPFTPKNQQ VGGRKVYELH DATA SEQUENCE ADKPISQGGE VYDMDNIRVT TPKRHIDIH 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.598 174.600 -0.003 0.000 1.055 3 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 3 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 4 K N 3.153 123.540 120.400 -0.021 0.000 2.025 4 K HA 0.068 4.388 4.320 -0.000 0.000 0.207 4 K C 2.091 178.678 176.600 -0.022 0.000 1.049 4 K CA 1.750 58.025 56.287 -0.020 0.000 0.933 4 K CB -0.211 32.260 32.500 -0.049 0.000 0.714 4 K HN 0.632 nan 8.250 nan 0.000 0.438 5 R N 0.339 120.795 120.500 -0.072 0.000 2.226 5 R HA -0.167 4.173 4.340 -0.000 0.000 0.246 5 R C 1.145 177.479 176.300 0.056 0.000 1.161 5 R CA 2.129 58.181 56.100 -0.080 0.000 0.997 5 R CB -0.229 29.989 30.300 -0.137 0.000 0.870 5 R HN 0.388 nan 8.270 nan 0.000 0.465 6 N N -0.643 118.092 118.700 0.058 0.000 2.322 6 N HA -0.004 4.736 4.740 -0.000 0.000 0.186 6 N C -0.317 175.256 175.510 0.104 0.000 1.037 6 N CA 0.008 53.111 53.050 0.088 0.000 0.869 6 N CB 0.189 38.712 38.487 0.059 0.000 1.036 6 N HN -0.035 nan 8.380 nan 0.000 0.439 7 K N 2.617 123.065 120.400 0.081 0.000 2.484 7 K HA 0.061 4.381 4.320 -0.000 0.000 0.280 7 K C -2.288 174.388 176.600 0.127 0.000 1.013 7 K CA -0.853 55.483 56.287 0.081 0.000 1.029 7 K CB 0.379 32.913 32.500 0.055 0.000 0.902 7 K HN 0.148 nan 8.250 nan 0.000 0.481 8 P HA 0.184 nan 4.420 nan 0.000 0.272 8 P C -0.237 177.106 177.300 0.072 0.000 1.240 8 P CA -0.388 62.772 63.100 0.100 0.000 0.791 8 P CB 1.228 32.950 31.700 0.037 0.000 0.978 9 G N 0.043 108.794 108.800 -0.082 0.000 2.548 9 G HA2 0.501 4.461 3.960 -0.000 0.000 0.301 9 G HA3 0.501 4.461 3.960 -0.000 0.000 0.301 9 G C -1.811 172.710 174.900 -0.632 0.000 1.349 9 G CA -0.683 44.272 45.100 -0.241 0.000 0.792 9 G HN 0.422 nan 8.290 nan 0.000 0.481 10 K N -0.451 119.647 120.400 -0.505 0.000 2.328 10 K HA 0.720 5.040 4.320 -0.000 0.000 0.246 10 K C 0.139 176.506 176.600 -0.387 0.000 0.955 10 K CA -0.509 55.520 56.287 -0.430 0.000 0.817 10 K CB 2.309 34.703 32.500 -0.176 0.000 1.208 10 K HN 0.788 nan 8.250 nan 0.000 0.432 11 A N 1.285 123.935 122.820 -0.283 0.000 2.462 11 A HA 0.349 4.669 4.320 -0.000 0.000 0.243 11 A C -0.148 177.404 177.584 -0.055 0.000 1.076 11 A CA 0.254 52.208 52.037 -0.138 0.000 0.773 11 A CB -0.116 18.873 19.000 -0.018 0.000 1.010 11 A HN 0.717 nan 8.150 nan 0.000 0.493 12 T N -1.192 113.354 114.554 -0.013 0.000 2.868 12 T HA 0.759 5.109 4.350 -0.000 0.000 0.306 12 T C -0.093 174.620 174.700 0.022 0.000 1.224 12 T CA -0.074 62.028 62.100 0.003 0.000 1.012 12 T CB 1.261 70.131 68.868 0.004 0.000 1.221 12 T HN 2.540 nan 8.240 nan 0.000 0.499 13 G N 1.604 110.415 108.800 0.018 0.000 3.153 13 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.686 13 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.686 13 G C 0.206 175.120 174.900 0.024 0.000 0.995 13 G CA -0.147 44.967 45.100 0.023 0.000 0.783 13 G HN 0.997 nan 8.290 nan 0.000 0.551 14 K N 1.791 122.199 120.400 0.013 0.000 2.103 14 K HA 0.272 4.592 4.320 -0.000 0.000 0.207 14 K C 1.771 178.372 176.600 0.002 0.000 1.048 14 K CA 1.108 57.397 56.287 0.004 0.000 0.930 14 K CB -0.179 32.325 32.500 0.006 0.000 0.716 14 K HN 2.371 nan 8.250 nan 0.000 0.444 15 G N 0.903 109.710 108.800 0.011 0.000 2.660 15 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.247 15 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.247 15 G C -1.361 173.537 174.900 -0.003 0.000 1.328 15 G CA -0.535 44.569 45.100 0.005 0.000 0.884 15 G HN 0.142 nan 8.290 nan 0.000 0.531 16 K N 0.632 121.026 120.400 -0.010 0.000 2.435 16 K HA 0.738 5.058 4.320 -0.000 0.000 0.251 16 K C -2.546 174.036 176.600 -0.030 0.000 0.954 16 K CA -1.353 54.928 56.287 -0.009 0.000 0.820 16 K CB 2.242 34.750 32.500 0.013 0.000 1.292 16 K HN 0.550 nan 8.250 nan 0.000 0.436 17 P HA 0.304 nan 4.420 nan 0.000 0.292 17 P C -0.932 176.352 177.300 -0.026 0.000 1.287 17 P CA -0.587 62.488 63.100 -0.042 0.000 0.800 17 P CB 1.092 32.773 31.700 -0.031 0.000 0.945 18 V N 0.370 120.254 119.914 -0.049 0.000 3.069 18 V HA 0.994 5.114 4.120 -0.000 0.000 0.312 18 V C 0.005 176.079 176.094 -0.033 0.000 1.369 18 V CA -0.477 61.818 62.300 -0.009 0.000 1.047 18 V CB 1.204 33.064 31.823 0.062 0.000 1.098 18 V HN 0.690 nan 8.190 nan 0.000 0.473 19 G N -0.614 108.199 108.800 0.022 0.000 3.243 19 G HA2 0.442 4.401 3.960 -0.000 0.000 0.248 19 G HA3 0.442 4.401 3.960 -0.000 0.000 0.248 19 G C 0.152 175.100 174.900 0.080 0.000 1.267 19 G CA 0.452 45.563 45.100 0.018 0.000 0.906 19 G HN 0.902 nan 8.290 nan 0.000 0.592 20 D N -0.318 120.138 120.400 0.093 0.000 2.178 20 D HA -0.150 4.489 4.640 -0.000 0.000 0.201 20 D C 0.973 177.419 176.300 0.243 0.000 0.980 20 D CA 0.895 54.986 54.000 0.152 0.000 0.842 20 D CB 0.055 40.912 40.800 0.094 0.000 0.948 20 D HN 0.311 nan 8.370 nan 0.000 0.472 21 K N 0.855 121.367 120.400 0.187 0.000 2.403 21 K HA 0.035 4.355 4.320 -0.000 0.000 0.235 21 K C 0.410 177.125 176.600 0.192 0.000 1.142 21 K CA -0.852 55.524 56.287 0.149 0.000 1.114 21 K CB -0.667 31.909 32.500 0.126 0.000 1.777 21 K HN 0.423 nan 8.250 nan 0.000 0.424 22 W N 3.439 124.736 121.300 -0.006 0.000 2.940 22 W HA 0.136 4.796 4.660 -0.000 0.000 0.297 22 W C 0.188 176.691 176.519 -0.027 0.000 1.149 22 W CA -0.334 57.003 57.345 -0.014 0.000 1.564 22 W CB -0.438 29.010 29.460 -0.020 0.000 1.010 22 W HN 0.201 nan 8.180 nan 0.000 0.578 23 L N 1.369 122.239 121.223 -0.587 0.000 2.375 23 L HA -0.009 4.331 4.340 -0.000 0.000 0.215 23 L C 1.738 178.469 176.870 -0.233 0.000 1.108 23 L CA 0.949 55.387 54.840 -0.670 0.000 0.830 23 L CB -0.499 41.045 42.059 -0.859 0.000 0.959 23 L HN -0.251 nan 8.230 nan 0.000 0.457 24 D N 0.516 120.851 120.400 -0.108 0.000 2.190 24 D HA -0.195 4.445 4.640 -0.000 0.000 0.200 24 D C 1.030 177.331 176.300 0.001 0.000 0.992 24 D CA 1.228 55.217 54.000 -0.019 0.000 0.854 24 D CB -0.176 40.627 40.800 0.005 0.000 0.936 24 D HN 0.291 nan 8.370 nan 0.000 0.462 25 D N -0.712 119.685 120.400 -0.004 0.000 2.319 25 D HA 0.192 4.832 4.640 -0.000 0.000 0.230 25 D C 1.488 177.801 176.300 0.021 0.000 1.094 25 D CA 0.171 54.184 54.000 0.022 0.000 0.856 25 D CB 0.031 40.859 40.800 0.047 0.000 0.915 25 D HN 0.172 nan 8.370 nan 0.000 0.517 26 A N 0.312 123.137 122.820 0.007 0.000 1.903 26 A HA 0.216 4.536 4.320 -0.000 0.000 0.213 26 A C 2.072 179.708 177.584 0.085 0.000 1.185 26 A CA 0.965 53.033 52.037 0.053 0.000 0.628 26 A CB -0.385 18.666 19.000 0.084 0.000 0.830 26 A HN 0.265 nan 8.150 nan 0.000 0.446 27 G N -0.214 108.635 108.800 0.083 0.000 3.440 27 G HA2 0.370 4.330 3.960 -0.000 0.000 0.263 27 G HA3 0.370 4.330 3.960 -0.000 0.000 0.263 27 G C 0.147 175.072 174.900 0.043 0.000 1.236 27 G CA -0.244 44.896 45.100 0.066 0.000 0.927 27 G HN 0.386 nan 8.290 nan 0.000 0.530 28 K N 0.692 121.114 120.400 0.037 0.000 2.397 28 K HA 0.395 4.715 4.320 -0.000 0.000 0.253 28 K C -0.407 176.205 176.600 0.020 0.000 0.932 28 K CA -0.791 55.512 56.287 0.026 0.000 0.795 28 K CB 2.039 34.554 32.500 0.026 0.000 1.159 28 K HN -0.014 nan 8.250 nan 0.000 0.424 29 D N 0.295 120.703 120.400 0.013 0.000 3.424 29 D HA -0.348 4.292 4.640 -0.000 0.000 0.162 29 D C 1.362 177.655 176.300 -0.011 0.000 1.055 29 D CA 2.400 56.401 54.000 0.003 0.000 1.016 29 D CB -0.907 39.897 40.800 0.007 0.000 0.500 29 D HN 0.600 nan 8.370 nan 0.000 0.501 30 S N -0.001 115.691 115.700 -0.013 0.000 2.359 30 S HA 0.186 4.656 4.470 -0.000 0.000 0.223 30 S C 1.229 175.811 174.600 -0.030 0.000 1.039 30 S CA 1.852 60.034 58.200 -0.031 0.000 1.042 30 S CB -0.569 62.627 63.200 -0.006 0.000 0.915 30 S HN 1.660 nan 8.310 nan 0.000 0.439 31 G N -0.021 108.784 108.800 0.008 0.000 2.347 31 G HA2 0.460 4.420 3.960 -0.000 0.000 0.477 31 G HA3 0.460 4.420 3.960 -0.000 0.000 0.477 31 G C -0.858 174.074 174.900 0.053 0.000 1.349 31 G CA -0.561 44.556 45.100 0.028 0.000 1.000 31 G HN 1.106 nan 8.290 nan 0.000 0.605 32 A N 1.608 124.469 122.820 0.068 0.000 2.301 32 A HA 0.862 5.182 4.320 -0.000 0.000 0.298 32 A C -1.232 176.435 177.584 0.138 0.000 1.185 32 A CA -0.901 51.198 52.037 0.104 0.000 0.830 32 A CB 0.466 19.527 19.000 0.102 0.000 1.112 32 A HN 0.659 nan 8.150 nan 0.000 0.508 33 P HA 0.355 nan 4.420 nan 0.000 0.288 33 P C -0.247 177.139 177.300 0.143 0.000 1.291 33 P CA -0.070 63.099 63.100 0.115 0.000 0.766 33 P CB 0.333 32.079 31.700 0.078 0.000 1.242 49 S N -1.080 114.740 115.700 0.200 0.000 2.715 49 S HA 0.175 4.645 4.470 -0.000 0.000 0.290 49 S C -0.165 174.668 174.600 0.388 0.000 1.008 49 S CA -0.848 57.523 58.200 0.283 0.000 0.850 49 S CB -0.068 63.243 63.200 0.186 0.000 1.059 49 S HN 0.067 nan 8.310 nan 0.000 0.455 50 F N 1.842 121.935 119.950 0.238 0.000 2.287 50 F HA -0.095 4.432 4.527 -0.000 0.000 0.301 50 F C 1.832 177.758 175.800 0.210 0.000 1.069 50 F CA 1.972 60.086 58.000 0.191 0.000 1.372 50 F CB -0.104 38.876 39.000 -0.033 0.000 1.056 50 F HN 0.777 nan 8.300 nan 0.000 0.523 51 D N 0.138 120.710 120.400 0.286 0.000 2.218 51 D HA -0.155 4.485 4.640 -0.000 0.000 0.204 51 D C 1.348 177.712 176.300 0.108 0.000 0.976 51 D CA 1.460 55.569 54.000 0.182 0.000 0.853 51 D CB -0.093 40.798 40.800 0.151 0.000 0.939 51 D HN 0.422 nan 8.370 nan 0.000 0.481 52 D N -0.983 119.488 120.400 0.118 0.000 2.380 52 D HA -0.015 4.625 4.640 -0.000 0.000 0.212 52 D C 1.500 177.829 176.300 0.048 0.000 1.021 52 D CA -0.066 53.976 54.000 0.070 0.000 0.884 52 D CB -0.385 40.463 40.800 0.081 0.000 1.001 52 D HN 0.148 nan 8.370 nan 0.000 0.506 53 F N 1.644 121.540 119.950 -0.089 0.000 2.206 53 F HA 0.064 4.591 4.527 -0.000 0.000 0.298 53 F C 2.137 177.756 175.800 -0.303 0.000 1.090 53 F CA 0.986 58.883 58.000 -0.172 0.000 1.323 53 F CB 0.171 39.100 39.000 -0.118 0.000 1.028 53 F HN -0.245 nan 8.300 nan 0.000 0.492 54 R N 0.739 120.981 120.500 -0.429 0.000 2.066 54 R HA -0.154 4.186 4.340 -0.000 0.000 0.232 54 R C 2.451 178.612 176.300 -0.231 0.000 1.131 54 R CA 1.537 57.384 56.100 -0.421 0.000 0.955 54 R CB -0.352 29.878 30.300 -0.116 0.000 0.851 54 R HN 0.252 nan 8.270 nan 0.000 0.432 55 K N 0.086 120.422 120.400 -0.106 0.000 2.001 55 K HA -0.161 4.159 4.320 -0.000 0.000 0.214 55 K C 1.878 178.397 176.600 -0.135 0.000 1.050 55 K CA 1.773 58.018 56.287 -0.070 0.000 0.934 55 K CB -0.274 32.171 32.500 -0.093 0.000 0.718 55 K HN 0.248 nan 8.250 nan 0.000 0.443 56 A N 0.580 123.278 122.820 -0.203 0.000 2.131 56 A HA -0.099 4.221 4.320 -0.000 0.000 0.220 56 A C 2.144 179.522 177.584 -0.342 0.000 1.158 56 A CA 1.367 53.271 52.037 -0.221 0.000 0.665 56 A CB -0.394 18.503 19.000 -0.172 0.000 0.795 56 A HN 0.221 nan 8.150 nan 0.000 0.460 57 V N -2.080 117.499 119.914 -0.559 0.000 2.255 57 V HA -0.232 3.888 4.120 -0.000 0.000 0.243 57 V C 2.115 177.964 176.094 -0.409 0.000 1.038 57 V CA 1.753 63.660 62.300 -0.655 0.000 1.008 57 V CB -0.834 30.378 31.823 -1.018 0.000 0.645 57 V HN 0.850 nan 8.190 nan 0.000 0.449 58 W N 0.038 121.239 121.300 -0.164 0.000 2.699 58 W HA -0.011 4.648 4.660 -0.000 0.000 0.249 58 W C 2.314 178.787 176.519 -0.077 0.000 1.280 58 W CA 0.344 57.644 57.345 -0.074 0.000 1.345 58 W CB -0.103 29.329 29.460 -0.047 0.000 1.128 58 W HN 0.286 nan 8.180 nan 0.000 0.642 59 E N 0.299 120.531 120.200 0.055 0.000 2.216 59 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 59 E C 1.684 178.280 176.600 -0.006 0.000 0.988 59 E CA 0.704 57.110 56.400 0.010 0.000 0.834 59 E CB 0.041 29.716 29.700 -0.042 0.000 0.772 59 E HN 0.279 nan 8.360 nan 0.000 0.479 60 E N 0.318 120.490 120.200 -0.046 0.000 2.442 60 E HA -0.024 4.326 4.350 -0.000 0.000 0.195 60 E C 1.973 178.546 176.600 -0.044 0.000 1.030 60 E CA 0.173 56.535 56.400 -0.064 0.000 0.869 60 E CB 0.571 30.202 29.700 -0.116 0.000 0.857 60 E HN 0.086 nan 8.360 nan 0.000 0.505 61 V N 1.536 121.465 119.914 0.024 0.000 2.667 61 V HA -0.185 3.935 4.120 -0.000 0.000 0.252 61 V C 2.496 178.658 176.094 0.114 0.000 1.065 61 V CA 1.808 64.172 62.300 0.107 0.000 1.083 61 V CB -0.501 31.546 31.823 0.373 0.000 0.692 61 V HN 0.288 nan 8.190 nan 0.000 0.468 62 S N 0.365 116.123 115.700 0.097 0.000 2.395 62 S HA -0.114 4.355 4.470 -0.000 0.000 0.225 62 S C 1.846 176.469 174.600 0.038 0.000 1.027 62 S CA 0.815 59.060 58.200 0.074 0.000 0.965 62 S CB -0.297 62.941 63.200 0.064 0.000 0.812 62 S HN 0.609 nan 8.310 nan 0.000 0.482 63 K N 0.800 121.208 120.400 0.014 0.000 2.400 63 K HA 0.191 4.511 4.320 -0.000 0.000 0.194 63 K C -0.350 176.240 176.600 -0.016 0.000 1.033 63 K CA 0.339 56.623 56.287 -0.004 0.000 1.021 63 K CB 0.014 32.504 32.500 -0.016 0.000 0.808 63 K HN 0.261 nan 8.250 nan 0.000 0.505 64 D N 2.086 122.471 120.400 -0.024 0.000 2.396 64 D HA 0.180 4.820 4.640 -0.000 0.000 0.225 64 D C -2.227 174.057 176.300 -0.026 0.000 1.121 64 D CA -1.846 52.125 54.000 -0.048 0.000 0.853 64 D CB 1.203 41.944 40.800 -0.098 0.000 1.043 64 D HN -0.045 nan 8.370 nan 0.000 0.500 77 S N 1.205 116.945 115.700 0.066 0.000 2.428 77 S HA -0.027 4.443 4.470 -0.000 0.000 0.230 77 S C 1.600 176.255 174.600 0.093 0.000 1.014 77 S CA 1.361 59.603 58.200 0.071 0.000 0.957 77 S CB 0.002 63.241 63.200 0.065 0.000 0.784 77 S HN 0.217 nan 8.310 nan 0.000 0.499 78 S N 1.733 117.485 115.700 0.087 0.000 2.380 78 S HA -0.139 4.331 4.470 -0.000 0.000 0.213 78 S C 2.342 176.999 174.600 0.094 0.000 1.037 78 S CA 1.633 59.892 58.200 0.099 0.000 1.034 78 S CB -0.927 62.272 63.200 -0.002 0.000 1.022 78 S HN 0.544 nan 8.310 nan 0.000 0.418 79 V N 1.157 121.100 119.914 0.048 0.000 2.313 79 V HA -0.249 3.870 4.120 -0.000 0.000 0.253 79 V C 2.012 178.157 176.094 0.084 0.000 1.070 79 V CA 2.381 64.738 62.300 0.095 0.000 1.057 79 V CB -1.541 30.381 31.823 0.164 0.000 0.653 79 V HN 0.396 nan 8.190 nan 0.000 0.450 80 S N 0.141 115.882 115.700 0.068 0.000 2.382 80 S HA -0.140 4.330 4.470 -0.000 0.000 0.228 80 S C 1.859 176.469 174.600 0.017 0.000 1.027 80 S CA 1.995 60.222 58.200 0.045 0.000 0.991 80 S CB -0.375 62.854 63.200 0.048 0.000 0.823 80 S HN 0.757 nan 8.310 nan 0.000 0.469 81 K N -0.106 120.306 120.400 0.020 0.000 2.426 81 K HA 0.212 4.532 4.320 -0.000 0.000 0.193 81 K C 1.388 177.818 176.600 -0.282 0.000 1.028 81 K CA 0.540 56.795 56.287 -0.053 0.000 1.047 81 K CB 0.334 32.894 32.500 0.101 0.000 0.821 81 K HN 0.440 nan 8.250 nan 0.000 0.513 82 G N 0.356 109.036 108.800 -0.199 0.000 2.278 82 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.210 82 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.210 82 G C -0.115 174.686 174.900 -0.165 0.000 1.000 82 G CA -0.511 44.467 45.100 -0.203 0.000 0.635 82 G HN 0.137 nan 8.290 nan 0.000 0.495 83 Y N 1.775 122.063 120.300 -0.020 0.000 2.385 83 Y HA 0.526 5.076 4.550 -0.000 0.000 0.346 83 Y C 1.328 176.963 175.900 -0.442 0.000 1.270 83 Y CA 0.429 58.441 58.100 -0.146 0.000 1.472 83 Y CB 0.540 38.899 38.460 -0.169 0.000 1.354 83 Y HN 0.147 nan 8.280 nan 0.000 0.611 84 S N 3.945 119.386 115.700 -0.431 0.000 2.528 84 S HA 0.277 4.747 4.470 -0.000 0.000 0.277 84 S C -2.427 171.761 174.600 -0.686 0.000 1.297 84 S CA -1.567 56.034 58.200 -0.998 0.000 1.052 84 S CB 0.015 62.900 63.200 -0.525 0.000 0.917 84 S HN 0.351 nan 8.310 nan 0.000 0.492 85 P HA 0.175 nan 4.420 nan 0.000 0.271 85 P C -0.497 176.655 177.300 -0.248 0.000 1.218 85 P CA -0.285 62.635 63.100 -0.300 0.000 0.780 85 P CB 0.207 31.828 31.700 -0.131 0.000 0.901 86 F N 0.574 120.442 119.950 -0.136 0.000 2.545 86 F HA 0.123 4.650 4.527 -0.000 0.000 0.348 86 F C 2.026 177.656 175.800 -0.282 0.000 1.163 86 F CA 0.520 58.395 58.000 -0.208 0.000 1.331 86 F CB 0.184 39.103 39.000 -0.135 0.000 1.138 86 F HN 0.305 nan 8.300 nan 0.000 0.602 87 T N -0.004 114.421 114.554 -0.216 0.000 2.884 87 T HA 0.522 4.872 4.350 -0.000 0.000 0.277 87 T C -2.549 172.107 174.700 -0.074 0.000 0.976 87 T CA -2.117 59.791 62.100 -0.319 0.000 0.956 87 T CB 1.117 69.672 68.868 -0.521 0.000 1.113 87 T HN 0.183 nan 8.240 nan 0.000 0.554 88 P HA 0.131 nan 4.420 nan 0.000 0.267 88 P C 0.849 178.126 177.300 -0.039 0.000 1.201 88 P CA -0.418 62.669 63.100 -0.020 0.000 0.775 88 P CB 0.475 32.173 31.700 -0.002 0.000 0.854 89 K N 2.502 122.880 120.400 -0.036 0.000 2.063 89 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 89 K C 1.183 177.765 176.600 -0.031 0.000 1.048 89 K CA 2.084 58.347 56.287 -0.041 0.000 0.928 89 K CB -0.520 31.955 32.500 -0.041 0.000 0.713 89 K HN 0.548 nan 8.250 nan 0.000 0.442 90 N N -0.195 118.491 118.700 -0.023 0.000 2.463 90 N HA -0.083 4.657 4.740 -0.000 0.000 0.181 90 N C 1.130 176.632 175.510 -0.014 0.000 1.078 90 N CA 0.587 53.628 53.050 -0.015 0.000 0.902 90 N CB -0.075 38.406 38.487 -0.009 0.000 0.970 90 N HN 0.038 nan 8.380 nan 0.000 0.451 91 Q N 0.153 119.940 119.800 -0.022 0.000 2.280 91 Q HA 0.221 4.561 4.340 -0.000 0.000 0.201 91 Q C -0.377 175.600 176.000 -0.038 0.000 0.890 91 Q CA 0.158 55.947 55.803 -0.023 0.000 0.947 91 Q CB 0.350 29.072 28.738 -0.026 0.000 1.081 91 Q HN 0.616 nan 8.270 nan 0.000 0.502 92 Q N -0.144 119.635 119.800 -0.035 0.000 2.235 92 Q HA 0.467 4.807 4.340 -0.000 0.000 0.256 92 Q C -0.805 175.186 176.000 -0.014 0.000 0.951 92 Q CA -0.538 55.247 55.803 -0.030 0.000 0.890 92 Q CB 2.406 31.128 28.738 -0.027 0.000 1.279 92 Q HN -0.135 nan 8.270 nan 0.000 0.444 93 V N 2.484 122.393 119.914 -0.007 0.000 2.325 93 V HA 0.407 4.527 4.120 -0.000 0.000 0.280 93 V C 0.790 176.882 176.094 -0.004 0.000 1.016 93 V CA 0.245 62.543 62.300 -0.004 0.000 0.818 93 V CB 0.270 32.093 31.823 -0.000 0.000 1.019 93 V HN 1.104 nan 8.190 nan 0.000 0.434 94 G N 5.044 113.840 108.800 -0.006 0.000 2.660 94 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.321 94 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.321 94 G C 1.088 175.988 174.900 -0.000 0.000 1.246 94 G CA 0.577 45.674 45.100 -0.006 0.000 1.000 94 G HN 1.417 nan 8.290 nan 0.000 0.550 95 G N 0.414 109.216 108.800 0.003 0.000 3.026 95 G HA2 0.365 4.325 3.960 -0.000 0.000 0.208 95 G HA3 0.365 4.325 3.960 -0.000 0.000 0.208 95 G C 0.779 175.688 174.900 0.015 0.000 1.169 95 G CA 0.744 45.851 45.100 0.010 0.000 0.788 95 G HN 0.668 nan 8.290 nan 0.000 0.533 96 R N 0.304 120.810 120.500 0.010 0.000 2.265 96 R HA 0.509 4.849 4.340 -0.000 0.000 0.328 96 R C 0.072 176.372 176.300 0.000 0.000 0.969 96 R CA -0.258 55.846 56.100 0.007 0.000 0.832 96 R CB 1.153 31.461 30.300 0.012 0.000 1.139 96 R HN 0.061 nan 8.270 nan 0.000 0.457 97 K N 0.926 121.322 120.400 -0.006 0.000 2.585 97 K HA 0.103 4.423 4.320 -0.000 0.000 0.210 97 K C 0.082 176.641 176.600 -0.069 0.000 1.294 97 K CA 0.033 56.338 56.287 0.029 0.000 1.025 97 K CB 1.376 33.996 32.500 0.199 0.000 1.076 97 K HN 0.381 nan 8.250 nan 0.000 0.613 98 V N -1.901 117.897 119.914 -0.193 0.000 3.166 98 V HA 0.508 4.628 4.120 -0.000 0.000 0.317 98 V C -0.217 175.672 176.094 -0.342 0.000 1.136 98 V CA -1.226 60.859 62.300 -0.358 0.000 1.035 98 V CB 0.539 32.142 31.823 -0.367 0.000 1.110 98 V HN -0.021 nan 8.190 nan 0.000 0.450 99 Y N 0.372 120.599 120.300 -0.122 0.000 2.411 99 Y HA 0.442 4.992 4.550 -0.000 0.000 0.333 99 Y C 0.760 176.734 175.900 0.123 0.000 1.186 99 Y CA 0.395 58.501 58.100 0.010 0.000 1.381 99 Y CB 0.453 38.939 38.460 0.043 0.000 1.273 99 Y HN 0.657 nan 8.280 nan 0.000 0.546 100 E N 3.251 123.609 120.200 0.264 0.000 2.234 100 E HA 0.357 4.707 4.350 -0.000 0.000 0.266 100 E C -1.334 175.347 176.600 0.135 0.000 0.877 100 E CA -0.757 55.747 56.400 0.173 0.000 0.758 100 E CB 1.754 31.499 29.700 0.074 0.000 1.170 100 E HN 0.500 nan 8.360 nan 0.000 0.415 101 L N 3.529 124.873 121.223 0.200 0.000 2.358 101 L HA 0.244 4.584 4.340 -0.000 0.000 0.274 101 L C 0.193 177.136 176.870 0.121 0.000 1.136 101 L CA -0.438 54.530 54.840 0.214 0.000 0.970 101 L CB -0.691 41.593 42.059 0.375 0.000 1.314 101 L HN 0.494 nan 8.230 nan 0.000 0.427 102 H N 2.630 121.643 119.070 -0.095 0.000 2.764 102 H HA 0.374 4.930 4.556 -0.000 0.000 0.341 102 H C 0.066 175.428 175.328 0.058 0.000 1.072 102 H CA -0.248 55.764 56.048 -0.060 0.000 1.444 102 H CB 1.106 30.803 29.762 -0.108 0.000 1.458 102 H HN 0.628 nan 8.280 nan 0.000 0.572 103 A N 4.860 127.447 122.820 -0.388 0.000 2.366 103 A HA 0.091 4.411 4.320 -0.000 0.000 0.322 103 A C 1.169 178.551 177.584 -0.336 0.000 1.397 103 A CA -0.282 51.600 52.037 -0.259 0.000 0.984 103 A CB -0.015 18.849 19.000 -0.227 0.000 1.149 103 A HN 1.043 nan 8.150 nan 0.000 0.540 104 D N 2.552 122.983 120.400 0.052 0.000 2.127 104 D HA -0.209 4.431 4.640 -0.000 0.000 0.190 104 D C 0.887 177.225 176.300 0.063 0.000 1.000 104 D CA 1.698 55.824 54.000 0.209 0.000 0.839 104 D CB 0.156 41.055 40.800 0.166 0.000 0.955 104 D HN 0.569 nan 8.370 nan 0.000 0.446 105 K N 0.836 121.240 120.400 0.006 0.000 2.263 105 K HA 0.227 4.547 4.320 -0.000 0.000 0.282 105 K C -2.456 174.110 176.600 -0.057 0.000 1.089 105 K CA -1.887 54.390 56.287 -0.018 0.000 0.907 105 K CB 1.180 33.675 32.500 -0.007 0.000 1.148 105 K HN 0.027 nan 8.250 nan 0.000 0.470 106 P HA -0.073 nan 4.420 nan 0.000 0.266 106 P C 0.496 177.755 177.300 -0.068 0.000 1.193 106 P CA 0.114 63.169 63.100 -0.075 0.000 0.770 106 P CB 0.617 32.290 31.700 -0.045 0.000 0.836 107 I N 1.739 122.257 120.570 -0.087 0.000 2.252 107 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 107 I C 2.541 178.625 176.117 -0.054 0.000 1.102 107 I CA 2.029 63.279 61.300 -0.082 0.000 1.385 107 I CB -1.059 36.872 38.000 -0.116 0.000 1.064 107 I HN 0.354 nan 8.210 nan 0.000 0.414 108 S N 0.057 115.729 115.700 -0.046 0.000 2.387 108 S HA -0.227 4.243 4.470 -0.000 0.000 0.230 108 S C 1.301 175.887 174.600 -0.024 0.000 1.035 108 S CA 1.038 59.219 58.200 -0.031 0.000 1.014 108 S CB -0.630 62.556 63.200 -0.024 0.000 0.836 108 S HN 0.562 nan 8.310 nan 0.000 0.466 109 Q N 1.048 120.833 119.800 -0.025 0.000 2.819 109 Q HA 0.488 4.828 4.340 -0.000 0.000 0.392 109 Q C 0.919 176.907 176.000 -0.021 0.000 1.088 109 Q CA 0.065 55.857 55.803 -0.019 0.000 1.062 109 Q CB 0.462 29.191 28.738 -0.016 0.000 1.369 109 Q HN 0.635 nan 8.270 nan 0.000 0.434 110 G N 0.581 109.368 108.800 -0.022 0.000 2.336 110 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.233 110 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.233 110 G C 0.587 175.472 174.900 -0.025 0.000 1.053 110 G CA -0.402 44.687 45.100 -0.019 0.000 0.625 110 G HN 0.658 nan 8.290 nan 0.000 0.511 111 G N 0.993 109.772 108.800 -0.035 0.000 2.225 111 G HA2 0.395 4.355 3.960 -0.000 0.000 0.245 111 G HA3 0.395 4.355 3.960 -0.000 0.000 0.245 111 G C 0.050 174.917 174.900 -0.055 0.000 1.249 111 G CA 0.431 45.503 45.100 -0.045 0.000 0.919 111 G HN 0.618 nan 8.290 nan 0.000 0.486 112 E N 2.181 122.357 120.200 -0.041 0.000 2.180 112 E HA 0.132 4.482 4.350 -0.000 0.000 0.283 112 E C 1.274 177.827 176.600 -0.079 0.000 1.061 112 E CA -0.712 55.668 56.400 -0.034 0.000 0.861 112 E CB 1.633 31.333 29.700 -0.001 0.000 1.056 112 E HN 0.251 nan 8.360 nan 0.000 0.407 113 V N 3.184 123.012 119.914 -0.144 0.000 2.278 113 V HA -0.310 3.810 4.120 -0.000 0.000 0.251 113 V C 1.039 176.905 176.094 -0.380 0.000 1.062 113 V CA 1.802 63.892 62.300 -0.349 0.000 1.038 113 V CB -0.579 30.934 31.823 -0.517 0.000 0.646 113 V HN 0.723 nan 8.190 nan 0.000 0.447 114 Y N -0.741 119.495 120.300 -0.106 0.000 2.583 114 Y HA 0.275 4.825 4.550 -0.000 0.000 0.294 114 Y C 0.907 176.700 175.900 -0.178 0.000 1.170 114 Y CA -0.619 57.320 58.100 -0.269 0.000 1.265 114 Y CB -0.086 38.161 38.460 -0.355 0.000 1.119 114 Y HN 0.182 nan 8.280 nan 0.000 0.522 115 D N 1.093 121.499 120.400 0.010 0.000 2.541 115 D HA -0.073 4.567 4.640 -0.000 0.000 0.231 115 D C 1.412 177.745 176.300 0.055 0.000 1.163 115 D CA 0.242 54.258 54.000 0.028 0.000 1.077 115 D CB -0.039 40.772 40.800 0.019 0.000 1.110 115 D HN 0.342 nan 8.370 nan 0.000 0.499 116 M N 1.286 120.932 119.600 0.076 0.000 2.408 116 M HA -0.228 4.252 4.480 -0.000 0.000 0.256 116 M C 1.038 177.393 176.300 0.093 0.000 1.090 116 M CA 1.407 56.784 55.300 0.128 0.000 1.038 116 M CB 0.171 32.852 32.600 0.135 0.000 1.385 116 M HN 0.221 nan 8.290 nan 0.000 0.432 117 D N -1.455 118.984 120.400 0.066 0.000 2.301 117 D HA -0.035 4.605 4.640 -0.000 0.000 0.206 117 D C 1.433 177.770 176.300 0.061 0.000 0.979 117 D CA 0.694 54.726 54.000 0.054 0.000 0.874 117 D CB -0.064 40.759 40.800 0.038 0.000 0.968 117 D HN 0.434 nan 8.370 nan 0.000 0.510 118 N N 0.175 118.912 118.700 0.061 0.000 2.376 118 N HA 0.005 4.744 4.740 -0.000 0.000 0.177 118 N C 0.403 175.969 175.510 0.094 0.000 1.024 118 N CA 0.210 53.297 53.050 0.062 0.000 0.893 118 N CB 0.295 38.801 38.487 0.031 0.000 0.980 118 N HN 0.035 nan 8.380 nan 0.000 0.439 119 I N 2.115 122.754 120.570 0.114 0.000 2.533 119 I HA 0.065 4.235 4.170 -0.000 0.000 0.284 119 I C 0.033 176.242 176.117 0.155 0.000 1.109 119 I CA -0.135 61.258 61.300 0.156 0.000 1.412 119 I CB 0.515 38.646 38.000 0.219 0.000 1.396 119 I HN 0.038 nan 8.210 nan 0.000 0.543 120 R N 6.023 126.631 120.500 0.180 0.000 2.387 120 R HA 0.428 4.767 4.340 -0.000 0.000 0.314 120 R C -0.947 175.435 176.300 0.136 0.000 0.958 120 R CA -1.003 55.184 56.100 0.146 0.000 0.846 120 R CB 1.289 31.664 30.300 0.125 0.000 1.147 120 R HN 0.292 nan 8.270 nan 0.000 0.447 121 V N 4.018 124.008 119.914 0.126 0.000 2.446 121 V HA 0.138 4.258 4.120 -0.000 0.000 0.276 121 V C 0.862 177.027 176.094 0.119 0.000 1.030 121 V CA 0.369 62.751 62.300 0.136 0.000 1.033 121 V CB 0.585 32.469 31.823 0.101 0.000 0.993 121 V HN 0.960 nan 8.190 nan 0.000 0.477 122 T N 1.348 115.988 114.554 0.143 0.000 2.858 122 T HA 0.781 5.131 4.350 -0.000 0.000 0.285 122 T C -0.245 174.566 174.700 0.185 0.000 1.052 122 T CA -0.525 61.642 62.100 0.113 0.000 1.009 122 T CB 2.129 70.997 68.868 0.000 0.000 1.241 122 T HN 0.640 nan 8.240 nan 0.000 0.542 123 T N -1.941 112.689 114.554 0.126 0.000 2.912 123 T HA 0.557 4.907 4.350 -0.000 0.000 0.288 123 T C -2.261 172.486 174.700 0.078 0.000 1.030 123 T CA -2.107 60.024 62.100 0.051 0.000 1.020 123 T CB 1.359 70.235 68.868 0.014 0.000 1.056 123 T HN 0.257 nan 8.240 nan 0.000 0.480 124 P HA -0.207 nan 4.420 nan 0.000 0.219 124 P C 1.424 178.771 177.300 0.079 0.000 1.158 124 P CA 1.417 64.563 63.100 0.076 0.000 0.895 124 P CB 0.165 31.875 31.700 0.017 0.000 0.792 125 K N -1.142 119.287 120.400 0.048 0.000 2.062 125 K HA -0.154 4.166 4.320 -0.000 0.000 0.205 125 K C 2.324 178.964 176.600 0.066 0.000 1.051 125 K CA 1.018 57.331 56.287 0.043 0.000 0.941 125 K CB -0.195 32.318 32.500 0.023 0.000 0.719 125 K HN -0.241 nan 8.250 nan 0.000 0.440 126 R N 0.419 120.966 120.500 0.078 0.000 2.070 126 R HA -0.138 4.202 4.340 -0.000 0.000 0.233 126 R C 2.101 178.484 176.300 0.137 0.000 1.137 126 R CA 2.144 58.293 56.100 0.082 0.000 0.945 126 R CB -1.048 29.292 30.300 0.068 0.000 0.845 126 R HN 0.478 nan 8.270 nan 0.000 0.430 127 H N -0.550 118.555 119.070 0.057 0.000 2.319 127 H HA -0.146 4.410 4.556 -0.000 0.000 0.297 127 H C 1.767 177.196 175.328 0.168 0.000 1.097 127 H CA 1.659 57.781 56.048 0.124 0.000 1.285 127 H CB 0.124 29.969 29.762 0.139 0.000 1.368 127 H HN 0.114 nan 8.280 nan 0.000 0.495 128 I N 1.405 122.033 120.570 0.096 0.000 2.163 128 I HA -0.281 3.889 4.170 -0.000 0.000 0.243 128 I C 1.931 178.081 176.117 0.055 0.000 1.085 128 I CA 1.290 62.595 61.300 0.009 0.000 1.347 128 I CB -1.070 36.931 38.000 0.002 0.000 1.044 128 I HN 0.392 nan 8.210 nan 0.000 0.408 129 D N 1.203 121.639 120.400 0.060 0.000 2.137 129 D HA -0.211 4.429 4.640 -0.000 0.000 0.193 129 D C 2.234 178.565 176.300 0.052 0.000 0.993 129 D CA 1.310 55.337 54.000 0.046 0.000 0.846 129 D CB -0.678 40.142 40.800 0.034 0.000 0.990 129 D HN 0.279 nan 8.370 nan 0.000 0.448 130 I N 0.712 121.309 120.570 0.046 0.000 2.178 130 I HA -0.332 3.838 4.170 -0.000 0.000 0.243 130 I C 1.663 177.779 176.117 -0.002 0.000 1.019 130 I CA 1.541 62.842 61.300 0.002 0.000 1.294 130 I CB -0.492 37.477 38.000 -0.052 0.000 0.996 130 I HN 0.187 nan 8.210 nan 0.000 0.415 131 H N 0.000 119.080 119.070 0.017 0.000 2.539 131 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 131 H CA 0.000 56.054 56.048 0.011 0.000 1.023 131 H CB 0.000 29.733 29.762 -0.049 0.000 1.292 131 H HN 0.000 nan 8.280 nan 0.000 0.496