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 1a75_1_A DATA FIRST_RESID 3 DATA SEQUENCE AGILADADcA AAVKACEAAD SFSYKAFFAK cGLSGKSADD IKKAFVFIDQ DATA SEQUENCE DKSGFIEEDE LKLFLQVFKA GARALTDAET KAFLKAGDSD GDGAIGVEEW DATA SEQUENCE VALVKA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.556 177.584 -0.047 0.000 1.274 3 A CA 0.000 52.003 52.037 -0.056 0.000 0.836 3 A CB 0.000 18.975 19.000 -0.041 0.000 0.831 4 G N 0.967 109.731 108.800 -0.059 0.000 2.136 4 G HA2 -0.198 3.762 3.960 0.000 0.000 0.242 4 G HA3 -0.198 3.762 3.960 0.000 0.000 0.242 4 G C 0.954 175.831 174.900 -0.038 0.000 0.989 4 G CA 0.595 45.676 45.100 -0.030 0.000 0.682 4 G HN 1.752 nan 8.290 nan 0.000 0.522 5 I N -0.316 120.209 120.570 -0.075 0.000 2.493 5 I HA 0.084 4.254 4.170 0.000 0.000 0.254 5 I C 1.790 177.875 176.117 -0.054 0.000 1.160 5 I CA 1.102 62.365 61.300 -0.062 0.000 1.445 5 I CB 0.054 38.007 38.000 -0.077 0.000 1.086 5 I HN 0.290 nan 8.210 nan 0.000 0.433 6 L N 1.454 122.614 121.223 -0.106 0.000 2.848 6 L HA 0.338 4.678 4.340 0.000 0.000 0.240 6 L C 0.644 177.586 176.870 0.120 0.000 1.232 6 L CA -0.576 54.241 54.840 -0.038 0.000 1.031 6 L CB -0.216 41.699 42.059 -0.240 0.000 1.338 6 L HN 0.122 nan 8.230 nan 0.000 0.509 7 A N 1.118 123.989 122.820 0.085 0.000 2.401 7 A HA 0.467 4.787 4.320 0.000 0.000 0.259 7 A C -0.431 177.217 177.584 0.108 0.000 1.103 7 A CA -0.175 51.938 52.037 0.127 0.000 0.789 7 A CB 0.266 19.313 19.000 0.078 0.000 1.035 7 A HN 0.405 nan 8.150 nan 0.000 0.491 8 D N 0.021 120.489 120.400 0.113 0.000 2.599 8 D HA 0.513 5.153 4.640 0.000 0.000 0.252 8 D C 0.575 176.901 176.300 0.043 0.000 1.232 8 D CA 0.003 54.046 54.000 0.072 0.000 0.819 8 D CB 0.933 41.781 40.800 0.079 0.000 1.401 8 D HN 0.479 nan 8.370 nan 0.000 0.429 9 A N 0.943 123.776 122.820 0.022 0.000 1.884 9 A HA -0.280 4.040 4.320 0.000 0.000 0.219 9 A C 1.503 179.072 177.584 -0.024 0.000 1.197 9 A CA 2.438 54.476 52.037 0.001 0.000 0.637 9 A CB -1.005 17.994 19.000 -0.001 0.000 0.827 9 A HN 0.658 nan 8.150 nan 0.000 0.450 10 D N -0.568 119.811 120.400 -0.034 0.000 2.087 10 D HA -0.130 4.510 4.640 0.000 0.000 0.192 10 D C 2.053 178.261 176.300 -0.154 0.000 0.993 10 D CA 1.696 55.646 54.000 -0.084 0.000 0.828 10 D CB -0.835 39.922 40.800 -0.072 0.000 0.968 10 D HN 0.477 nan 8.370 nan 0.000 0.448 11 c N 0.967 119.483 118.600 -0.141 0.000 2.432 11 c HA 0.111 4.681 4.570 0.000 0.000 0.282 11 c C 2.765 176.776 174.090 -0.133 0.000 1.388 11 c CA 0.306 56.474 56.329 -0.268 0.000 1.777 11 c CB -1.110 41.316 42.510 -0.139 0.000 1.882 11 c HN 0.331 nan 8.230 nan 0.000 0.520 12 A N 0.920 123.724 122.820 -0.027 0.000 1.898 12 A HA 0.129 4.449 4.320 0.000 0.000 0.216 12 A C 2.400 179.968 177.584 -0.028 0.000 1.181 12 A CA 1.806 53.849 52.037 0.010 0.000 0.620 12 A CB -0.855 18.160 19.000 0.025 0.000 0.819 12 A HN 0.540 nan 8.150 nan 0.000 0.442 13 A N -0.186 122.595 122.820 -0.066 0.000 1.972 13 A HA 0.167 4.487 4.320 0.000 0.000 0.219 13 A C 2.419 179.934 177.584 -0.115 0.000 1.169 13 A CA 1.982 53.974 52.037 -0.075 0.000 0.635 13 A CB -0.806 18.146 19.000 -0.080 0.000 0.810 13 A HN 0.977 nan 8.150 nan 0.000 0.446 14 A N -0.535 122.142 122.820 -0.240 0.000 1.897 14 A HA 0.078 4.399 4.320 0.000 0.000 0.215 14 A C 2.206 179.758 177.584 -0.054 0.000 1.181 14 A CA 1.559 53.388 52.037 -0.348 0.000 0.620 14 A CB -0.857 17.521 19.000 -1.037 0.000 0.821 14 A HN 0.356 nan 8.150 nan 0.000 0.443 15 V N 0.707 120.645 119.914 0.040 0.000 2.255 15 V HA -0.283 3.837 4.120 0.000 0.000 0.247 15 V C 2.571 178.742 176.094 0.128 0.000 1.051 15 V CA 2.254 64.681 62.300 0.211 0.000 1.018 15 V CB -0.710 31.224 31.823 0.186 0.000 0.641 15 V HN 0.522 nan 8.190 nan 0.000 0.445 16 K N 0.276 120.713 120.400 0.063 0.000 2.173 16 K HA -0.223 4.097 4.320 0.000 0.000 0.207 16 K C 2.078 178.706 176.600 0.046 0.000 1.046 16 K CA 1.786 58.100 56.287 0.044 0.000 0.929 16 K CB -0.403 32.108 32.500 0.018 0.000 0.720 16 K HN 0.497 nan 8.250 nan 0.000 0.453 17 A N 0.350 123.195 122.820 0.042 0.000 2.066 17 A HA -0.114 4.206 4.320 0.000 0.000 0.218 17 A C 1.854 179.482 177.584 0.073 0.000 1.157 17 A CA 1.220 53.278 52.037 0.035 0.000 0.670 17 A CB -0.442 18.557 19.000 -0.002 0.000 0.804 17 A HN 0.565 nan 8.150 nan 0.000 0.453 18 C N -2.079 117.302 119.300 0.134 0.000 2.624 18 C HA 0.551 5.012 4.460 0.000 0.000 0.263 18 C C 0.988 176.063 174.990 0.141 0.000 1.587 18 C CA -0.524 58.596 59.018 0.170 0.000 1.718 18 C CB -1.159 26.772 27.740 0.318 0.000 3.050 18 C HN 0.539 nan 8.230 nan 0.000 0.517 19 E N 1.849 122.107 120.200 0.096 0.000 2.153 19 E HA -0.034 4.316 4.350 0.000 0.000 0.194 19 E C 1.432 178.071 176.600 0.064 0.000 0.988 19 E CA 1.264 57.708 56.400 0.073 0.000 0.811 19 E CB 0.168 29.899 29.700 0.053 0.000 0.746 19 E HN 0.879 nan 8.360 nan 0.000 0.466 20 A N 1.138 123.996 122.820 0.064 0.000 2.340 20 A HA 0.501 4.821 4.320 0.000 0.000 0.268 20 A C 0.001 177.625 177.584 0.066 0.000 1.100 20 A CA -0.048 52.022 52.037 0.055 0.000 0.803 20 A CB 0.602 19.630 19.000 0.046 0.000 1.043 20 A HN 0.178 nan 8.150 nan 0.000 0.488 21 A N 2.150 125.002 122.820 0.054 0.000 2.511 21 A HA 0.433 4.753 4.320 0.000 0.000 0.242 21 A C 0.371 177.996 177.584 0.069 0.000 1.069 21 A CA 0.586 52.657 52.037 0.058 0.000 0.763 21 A CB -0.231 18.794 19.000 0.043 0.000 1.001 21 A HN 1.064 nan 8.150 nan 0.000 0.498 22 D N 0.776 121.229 120.400 0.089 0.000 2.947 22 D HA -0.157 4.483 4.640 0.000 0.000 0.224 22 D C 0.897 177.259 176.300 0.104 0.000 1.132 22 D CA 1.538 55.597 54.000 0.098 0.000 0.801 22 D CB -1.551 39.290 40.800 0.069 0.000 1.097 22 D HN 0.891 nan 8.370 nan 0.000 0.431 23 S N -1.276 114.503 115.700 0.131 0.000 2.540 23 S HA 0.176 4.646 4.470 0.000 0.000 0.222 23 S C 0.348 175.032 174.600 0.141 0.000 1.008 23 S CA -0.597 57.670 58.200 0.112 0.000 0.939 23 S CB 0.364 63.622 63.200 0.097 0.000 0.865 23 S HN 0.239 nan 8.310 nan 0.000 0.499 24 F N 4.207 124.178 119.950 0.036 0.000 2.396 24 F HA 0.617 5.145 4.527 0.000 0.000 0.343 24 F C -0.081 175.720 175.800 0.002 0.000 1.104 24 F CA -0.297 57.720 58.000 0.029 0.000 1.161 24 F CB 1.263 40.285 39.000 0.036 0.000 1.146 24 F HN 0.198 nan 8.300 nan 0.000 0.522 25 S N 5.006 120.213 115.700 -0.822 0.000 2.575 25 S HA 0.205 4.675 4.470 0.000 0.000 0.278 25 S C 0.038 173.963 174.600 -1.126 0.000 1.139 25 S CA -0.572 57.182 58.200 -0.743 0.000 0.954 25 S CB 0.668 63.662 63.200 -0.343 0.000 1.054 25 S HN 0.848 nan 8.310 nan 0.000 0.483 26 Y N 2.468 122.144 120.300 -1.040 0.000 2.333 26 Y HA 0.119 4.669 4.550 0.000 0.000 0.290 26 Y C 1.693 177.393 175.900 -0.333 0.000 1.144 26 Y CA 1.160 58.710 58.100 -0.917 0.000 1.228 26 Y CB -0.410 37.509 38.460 -0.901 0.000 0.985 26 Y HN 0.502 nan 8.280 nan 0.000 0.542 27 K N 1.196 120.997 120.400 -0.998 0.000 2.025 27 K HA -0.019 4.301 4.320 0.000 0.000 0.207 27 K C 2.481 178.900 176.600 -0.301 0.000 1.049 27 K CA 1.245 57.153 56.287 -0.631 0.000 0.933 27 K CB -0.838 31.286 32.500 -0.626 0.000 0.714 27 K HN 0.497 nan 8.250 nan 0.000 0.438 28 A N 0.987 123.611 122.820 -0.327 0.000 1.902 28 A HA -0.159 4.162 4.320 0.000 0.000 0.217 28 A C 2.120 179.602 177.584 -0.170 0.000 1.181 28 A CA 1.145 53.052 52.037 -0.217 0.000 0.623 28 A CB -0.724 18.150 19.000 -0.210 0.000 0.818 28 A HN 0.281 nan 8.150 nan 0.000 0.443 29 F N -0.341 119.374 119.950 -0.391 0.000 2.046 29 F HA -0.196 4.332 4.527 0.000 0.000 0.297 29 F C 1.868 177.514 175.800 -0.257 0.000 1.123 29 F CA 2.042 59.844 58.000 -0.331 0.000 1.199 29 F CB -0.367 38.398 39.000 -0.392 0.000 0.972 29 F HN 0.215 nan 8.300 nan 0.000 0.474 30 F N 0.411 120.434 119.950 0.121 0.000 2.365 30 F HA 0.014 4.541 4.527 0.000 0.000 0.300 30 F C 2.442 178.191 175.800 -0.085 0.000 1.090 30 F CA 0.763 58.791 58.000 0.047 0.000 1.408 30 F CB -1.432 37.618 39.000 0.082 0.000 1.060 30 F HN 0.079 nan 8.300 nan 0.000 0.534 31 A N -0.126 122.713 122.820 0.031 0.000 1.972 31 A HA -0.216 4.104 4.320 0.000 0.000 0.219 31 A C 2.250 179.788 177.584 -0.076 0.000 1.169 31 A CA 1.939 53.956 52.037 -0.032 0.000 0.635 31 A CB -0.530 18.429 19.000 -0.068 0.000 0.810 31 A HN 0.380 nan 8.150 nan 0.000 0.446 32 K N -1.188 119.121 120.400 -0.153 0.000 2.078 32 K HA -0.010 4.310 4.320 0.000 0.000 0.203 32 K C 0.741 177.200 176.600 -0.234 0.000 1.043 32 K CA 0.974 57.140 56.287 -0.201 0.000 0.960 32 K CB -0.276 32.066 32.500 -0.265 0.000 0.761 32 K HN 0.297 nan 8.250 nan 0.000 0.448 33 c N 3.061 121.435 118.600 -0.375 0.000 2.311 33 c HA 0.420 4.991 4.570 0.000 0.000 0.357 33 c C 1.140 175.211 174.090 -0.030 0.000 1.086 33 c CA -0.808 55.327 56.329 -0.323 0.000 1.486 33 c CB -1.369 40.702 42.510 -0.733 0.000 1.974 33 c HN 0.579 nan 8.230 nan 0.000 0.508 34 G N 5.843 114.639 108.800 -0.007 0.000 3.100 34 G HA2 0.009 3.969 3.960 0.000 0.000 0.246 34 G HA3 0.009 3.969 3.960 0.000 0.000 0.246 34 G C 1.006 175.967 174.900 0.101 0.000 0.898 34 G CA -0.149 44.979 45.100 0.045 0.000 1.934 34 G HN 0.906 nan 8.290 nan 0.000 0.600 35 L N 0.668 122.003 121.223 0.186 0.000 2.027 35 L HA -0.127 4.213 4.340 0.000 0.000 0.206 35 L C 3.148 180.071 176.870 0.088 0.000 1.074 35 L CA 1.778 56.750 54.840 0.219 0.000 0.745 35 L CB -0.305 41.992 42.059 0.397 0.000 0.898 35 L HN 0.572 nan 8.230 nan 0.000 0.433 36 S N -0.242 115.455 115.700 -0.004 0.000 2.420 36 S HA -0.178 4.292 4.470 0.000 0.000 0.237 36 S C 1.838 176.429 174.600 -0.014 0.000 1.023 36 S CA 1.364 59.525 58.200 -0.064 0.000 0.991 36 S CB -0.762 62.381 63.200 -0.095 0.000 0.792 36 S HN 0.537 nan 8.310 nan 0.000 0.488 37 G N 0.711 109.520 108.800 0.016 0.000 2.679 37 G HA2 0.102 4.062 3.960 0.000 0.000 0.212 37 G HA3 0.102 4.062 3.960 0.000 0.000 0.212 37 G C 0.597 175.516 174.900 0.032 0.000 1.137 37 G CA -0.095 45.017 45.100 0.019 0.000 0.787 37 G HN 0.508 nan 8.290 nan 0.000 0.534 38 K N 0.604 121.035 120.400 0.051 0.000 2.127 38 K HA 0.403 4.724 4.320 0.000 0.000 0.240 38 K C 0.823 177.456 176.600 0.054 0.000 1.024 38 K CA -0.343 55.984 56.287 0.067 0.000 0.918 38 K CB 0.842 33.407 32.500 0.108 0.000 1.108 38 K HN 0.180 nan 8.250 nan 0.000 0.485 39 S N 0.080 115.815 115.700 0.058 0.000 2.573 39 S HA 0.068 4.538 4.470 0.000 0.000 0.277 39 S C 1.114 175.748 174.600 0.056 0.000 1.346 39 S CA -0.058 58.171 58.200 0.048 0.000 1.034 39 S CB 1.326 64.553 63.200 0.046 0.000 0.879 39 S HN 0.656 nan 8.310 nan 0.000 0.528 40 A N 1.666 124.510 122.820 0.039 0.000 1.978 40 A HA -0.102 4.218 4.320 0.000 0.000 0.220 40 A C 1.789 179.408 177.584 0.058 0.000 1.170 40 A CA 1.714 53.774 52.037 0.039 0.000 0.636 40 A CB -0.910 18.101 19.000 0.017 0.000 0.810 40 A HN 0.883 nan 8.150 nan 0.000 0.448 41 D N -0.064 120.369 120.400 0.054 0.000 2.117 41 D HA -0.093 4.547 4.640 0.000 0.000 0.198 41 D C 1.238 177.592 176.300 0.091 0.000 0.982 41 D CA 1.252 55.288 54.000 0.059 0.000 0.828 41 D CB -0.307 40.520 40.800 0.045 0.000 0.967 41 D HN 0.336 nan 8.370 nan 0.000 0.464 42 D N -0.364 120.096 120.400 0.100 0.000 2.224 42 D HA -0.005 4.635 4.640 0.000 0.000 0.205 42 D C 2.057 178.475 176.300 0.198 0.000 0.965 42 D CA 0.201 54.279 54.000 0.131 0.000 0.852 42 D CB 0.026 40.895 40.800 0.115 0.000 0.947 42 D HN 0.239 nan 8.370 nan 0.000 0.494 43 I N 0.285 120.976 120.570 0.202 0.000 2.406 43 I HA -0.138 4.032 4.170 0.000 0.000 0.249 43 I C 2.288 178.670 176.117 0.441 0.000 1.122 43 I CA 0.797 62.288 61.300 0.319 0.000 1.431 43 I CB 0.089 38.204 38.000 0.192 0.000 1.087 43 I HN -0.144 nan 8.210 nan 0.000 0.424 44 K N 0.979 121.536 120.400 0.263 0.000 2.097 44 K HA -0.175 4.145 4.320 0.000 0.000 0.205 44 K C 2.078 178.806 176.600 0.212 0.000 1.050 44 K CA 1.297 57.708 56.287 0.206 0.000 0.938 44 K CB 0.101 32.647 32.500 0.077 0.000 0.718 44 K HN 0.126 nan 8.250 nan 0.000 0.442 45 K N -0.011 120.494 120.400 0.175 0.000 2.063 45 K HA -0.130 4.190 4.320 0.000 0.000 0.208 45 K C 2.020 178.698 176.600 0.129 0.000 1.048 45 K CA 1.342 57.706 56.287 0.128 0.000 0.928 45 K CB -0.124 32.439 32.500 0.105 0.000 0.713 45 K HN 0.169 nan 8.250 nan 0.000 0.442 46 A N 0.791 123.746 122.820 0.226 0.000 1.902 46 A HA -0.192 4.128 4.320 0.000 0.000 0.217 46 A C 1.996 179.584 177.584 0.007 0.000 1.181 46 A CA 1.260 53.436 52.037 0.232 0.000 0.623 46 A CB -0.737 18.604 19.000 0.568 0.000 0.818 46 A HN 0.397 nan 8.150 nan 0.000 0.443 47 F N 1.402 121.178 119.950 -0.290 0.000 2.095 47 F HA -0.236 4.291 4.527 0.000 0.000 0.298 47 F C 2.242 177.814 175.800 -0.380 0.000 1.104 47 F CA 2.468 60.030 58.000 -0.730 0.000 1.232 47 F CB -0.261 38.348 39.000 -0.651 0.000 0.987 47 F HN 0.110 nan 8.300 nan 0.000 0.475 48 V N -2.178 117.706 119.914 -0.049 0.000 2.626 48 V HA -0.138 3.982 4.120 0.000 0.000 0.252 48 V C 2.809 178.799 176.094 -0.172 0.000 1.067 48 V CA 1.753 63.984 62.300 -0.115 0.000 1.081 48 V CB -2.644 29.190 31.823 0.019 0.000 0.686 48 V HN 0.370 nan 8.190 nan 0.000 0.468 49 F N 0.853 120.717 119.950 -0.144 0.000 2.134 49 F HA -0.011 4.517 4.527 0.000 0.000 0.299 49 F C 2.291 177.965 175.800 -0.209 0.000 1.097 49 F CA 2.429 60.338 58.000 -0.151 0.000 1.264 49 F CB -0.890 38.031 39.000 -0.132 0.000 1.001 49 F HN 0.229 nan 8.300 nan 0.000 0.479 50 I N -0.012 120.386 120.570 -0.287 0.000 2.439 50 I HA -0.109 4.061 4.170 0.000 0.000 0.251 50 I C 1.002 176.920 176.117 -0.332 0.000 1.139 50 I CA 1.121 62.246 61.300 -0.292 0.000 1.438 50 I CB -0.516 37.286 38.000 -0.330 0.000 1.085 50 I HN 0.307 nan 8.210 nan 0.000 0.427 51 D N 1.729 121.855 120.400 -0.456 0.000 2.736 51 D HA -0.071 4.570 4.640 0.000 0.000 0.228 51 D C 1.470 177.633 176.300 -0.227 0.000 1.077 51 D CA 0.315 54.074 54.000 -0.401 0.000 1.096 51 D CB 0.101 40.580 40.800 -0.535 0.000 1.138 51 D HN 0.304 nan 8.370 nan 0.000 0.461 52 Q N 0.386 120.079 119.800 -0.179 0.000 2.181 52 Q HA -0.166 4.174 4.340 0.000 0.000 0.205 52 Q C 1.055 176.999 176.000 -0.094 0.000 0.980 52 Q CA 1.381 57.111 55.803 -0.123 0.000 0.862 52 Q CB 0.023 28.698 28.738 -0.105 0.000 0.905 52 Q HN 0.562 nan 8.270 nan 0.000 0.429 53 D N -0.402 119.946 120.400 -0.088 0.000 2.339 53 D HA -0.037 4.603 4.640 0.000 0.000 0.217 53 D C -0.131 176.141 176.300 -0.048 0.000 1.050 53 D CA 0.045 54.010 54.000 -0.059 0.000 0.856 53 D CB 0.222 40.994 40.800 -0.047 0.000 0.922 53 D HN -0.198 nan 8.370 nan 0.000 0.518 54 K N -0.049 120.311 120.400 -0.066 0.000 3.096 54 K HA -0.159 4.161 4.320 0.000 0.000 0.266 54 K C 1.018 177.614 176.600 -0.007 0.000 1.043 54 K CA 0.907 57.167 56.287 -0.045 0.000 0.758 54 K CB -2.706 29.776 32.500 -0.029 0.000 1.260 54 K HN 0.392 nan 8.250 nan 0.000 0.481 55 S N -2.177 113.529 115.700 0.009 0.000 2.527 55 S HA 0.253 4.723 4.470 0.000 0.000 0.222 55 S C 1.603 176.305 174.600 0.169 0.000 0.985 55 S CA 0.726 58.979 58.200 0.090 0.000 0.921 55 S CB 0.507 63.771 63.200 0.108 0.000 0.772 55 S HN 1.137 nan 8.310 nan 0.000 0.529 56 G N 0.014 108.861 108.800 0.077 0.000 2.175 56 G HA2 -0.197 3.763 3.960 0.000 0.000 0.244 56 G HA3 -0.197 3.763 3.960 0.000 0.000 0.244 56 G C -0.138 174.693 174.900 -0.116 0.000 0.982 56 G CA 0.117 45.223 45.100 0.011 0.000 0.641 56 G HN 0.508 nan 8.290 nan 0.000 0.527 57 F N -0.263 119.712 119.950 0.042 0.000 2.588 57 F HA 0.693 5.220 4.527 0.000 0.000 0.310 57 F C 0.311 175.993 175.800 -0.197 0.000 1.082 57 F CA -1.138 56.887 58.000 0.043 0.000 0.929 57 F CB 1.608 40.632 39.000 0.040 0.000 1.254 57 F HN -0.059 nan 8.300 nan 0.000 0.455 58 I N 2.425 122.953 120.570 -0.069 0.000 2.304 58 I HA 0.253 4.423 4.170 0.000 0.000 0.291 58 I C -0.399 175.675 176.117 -0.073 0.000 1.018 58 I CA -0.330 60.843 61.300 -0.211 0.000 1.260 58 I CB 1.014 38.798 38.000 -0.360 0.000 1.390 58 I HN 0.558 nan 8.210 nan 0.000 0.475 59 E N 4.291 124.440 120.200 -0.085 0.000 2.280 59 E HA 0.139 4.489 4.350 0.000 0.000 0.264 59 E C 0.807 177.347 176.600 -0.100 0.000 1.064 59 E CA -0.455 55.901 56.400 -0.073 0.000 0.900 59 E CB 0.667 30.330 29.700 -0.061 0.000 1.123 59 E HN 0.505 nan 8.360 nan 0.000 0.418 60 E N 1.179 121.328 120.200 -0.086 0.000 2.209 60 E HA -0.255 4.095 4.350 0.000 0.000 0.196 60 E C 1.034 177.588 176.600 -0.078 0.000 0.993 60 E CA 1.352 57.698 56.400 -0.090 0.000 0.819 60 E CB -0.123 29.540 29.700 -0.062 0.000 0.745 60 E HN 0.594 nan 8.360 nan 0.000 0.477 61 D N 1.558 121.918 120.400 -0.067 0.000 2.183 61 D HA -0.190 4.450 4.640 0.000 0.000 0.203 61 D C 1.445 177.708 176.300 -0.063 0.000 0.969 61 D CA 0.936 54.903 54.000 -0.056 0.000 0.842 61 D CB -0.131 40.639 40.800 -0.049 0.000 0.957 61 D HN 0.321 nan 8.370 nan 0.000 0.484 62 E N 0.450 120.599 120.200 -0.085 0.000 2.170 62 E HA 0.061 4.411 4.350 0.000 0.000 0.191 62 E C 2.464 179.019 176.600 -0.074 0.000 0.981 62 E CA -0.079 56.266 56.400 -0.093 0.000 0.830 62 E CB 0.106 29.724 29.700 -0.137 0.000 0.775 62 E HN 0.214 nan 8.360 nan 0.000 0.470 63 L N 1.224 122.378 121.223 -0.115 0.000 2.042 63 L HA -0.254 4.086 4.340 0.000 0.000 0.210 63 L C 2.537 179.393 176.870 -0.024 0.000 1.076 63 L CA 1.425 56.179 54.840 -0.143 0.000 0.749 63 L CB -0.317 41.572 42.059 -0.282 0.000 0.893 63 L HN 0.101 nan 8.230 nan 0.000 0.432 64 K N 0.370 120.750 120.400 -0.033 0.000 2.113 64 K HA -0.183 4.137 4.320 0.000 0.000 0.208 64 K C 1.632 178.233 176.600 0.001 0.000 1.047 64 K CA 1.340 57.619 56.287 -0.014 0.000 0.928 64 K CB -0.043 32.443 32.500 -0.022 0.000 0.716 64 K HN 0.307 nan 8.250 nan 0.000 0.446 65 L N 0.353 121.580 121.223 0.007 0.000 2.653 65 L HA 0.114 4.454 4.340 0.000 0.000 0.231 65 L C 1.317 178.203 176.870 0.027 0.000 1.153 65 L CA -0.458 54.380 54.840 -0.003 0.000 0.933 65 L CB -0.210 41.830 42.059 -0.032 0.000 1.175 65 L HN 0.124 nan 8.230 nan 0.000 0.473 66 F N 1.264 121.172 119.950 -0.069 0.000 2.120 66 F HA -0.288 4.239 4.527 0.000 0.000 0.300 66 F C 1.954 177.775 175.800 0.035 0.000 1.095 66 F CA 1.726 59.725 58.000 -0.003 0.000 1.249 66 F CB 0.051 39.088 39.000 0.062 0.000 0.995 66 F HN 0.012 nan 8.300 nan 0.000 0.480 67 L N 0.464 121.589 121.223 -0.163 0.000 2.083 67 L HA -0.217 4.123 4.340 0.000 0.000 0.209 67 L C 2.442 179.275 176.870 -0.062 0.000 1.083 67 L CA 1.715 56.463 54.840 -0.155 0.000 0.752 67 L CB -1.518 40.501 42.059 -0.066 0.000 0.899 67 L HN 0.282 nan 8.230 nan 0.000 0.433 68 Q N -1.444 118.311 119.800 -0.074 0.000 2.291 68 Q HA -0.139 4.201 4.340 0.000 0.000 0.206 68 Q C 2.194 178.124 176.000 -0.117 0.000 0.976 68 Q CA 1.028 56.792 55.803 -0.064 0.000 0.875 68 Q CB -0.108 28.595 28.738 -0.058 0.000 0.927 68 Q HN 0.346 nan 8.270 nan 0.000 0.450 69 V N -0.282 119.496 119.914 -0.228 0.000 2.515 69 V HA -0.205 3.915 4.120 0.000 0.000 0.250 69 V C 1.328 177.115 176.094 -0.511 0.000 1.058 69 V CA 1.603 63.657 62.300 -0.410 0.000 1.064 69 V CB -0.361 31.101 31.823 -0.602 0.000 0.675 69 V HN 0.315 nan 8.190 nan 0.000 0.461 70 F N -0.715 119.177 119.950 -0.097 0.000 2.656 70 F HA 0.382 4.909 4.527 0.000 0.000 0.291 70 F C 0.907 176.707 175.800 -0.001 0.000 1.122 70 F CA 0.284 58.276 58.000 -0.012 0.000 1.427 70 F CB 0.328 39.366 39.000 0.063 0.000 1.125 70 F HN -0.012 nan 8.300 nan 0.000 0.583 71 K N -0.086 120.379 120.400 0.109 0.000 2.557 71 K HA 0.614 4.934 4.320 0.000 0.000 0.261 71 K C -1.028 175.587 176.600 0.025 0.000 0.932 71 K CA -0.530 55.797 56.287 0.067 0.000 0.829 71 K CB 1.453 34.004 32.500 0.085 0.000 1.358 71 K HN -0.115 nan 8.250 nan 0.000 0.430 72 A N 1.355 124.183 122.820 0.013 0.000 2.520 72 A HA 0.476 4.796 4.320 0.000 0.000 0.245 72 A C 1.164 178.752 177.584 0.007 0.000 1.072 72 A CA 1.182 53.220 52.037 0.002 0.000 0.761 72 A CB -0.778 18.222 19.000 0.001 0.000 1.004 72 A HN 1.412 nan 8.150 nan 0.000 0.499 73 G N 0.851 109.651 108.800 0.000 0.000 2.162 73 G HA2 0.120 4.080 3.960 0.000 0.000 0.260 73 G HA3 0.120 4.080 3.960 0.000 0.000 0.260 73 G C 0.658 175.563 174.900 0.009 0.000 0.976 73 G CA 0.547 45.649 45.100 0.004 0.000 0.655 73 G HN 2.184 nan 8.290 nan 0.000 0.533 74 A N 0.122 122.949 122.820 0.011 0.000 2.448 74 A HA 0.602 4.922 4.320 0.000 0.000 0.239 74 A C 1.064 178.653 177.584 0.008 0.000 1.080 74 A CA 0.766 52.814 52.037 0.018 0.000 0.779 74 A CB 0.128 19.143 19.000 0.024 0.000 1.026 74 A HN 1.421 nan 8.150 nan 0.000 0.499 75 R N 0.915 121.422 120.500 0.012 0.000 2.582 75 R HA 0.584 4.924 4.340 0.000 0.000 0.271 75 R C 0.120 176.415 176.300 -0.009 0.000 1.078 75 R CA 0.045 56.148 56.100 0.006 0.000 1.127 75 R CB 0.601 30.910 30.300 0.016 0.000 1.038 75 R HN 0.745 nan 8.270 nan 0.000 0.500 76 A N 3.751 126.565 122.820 -0.010 0.000 2.386 76 A HA 0.262 4.583 4.320 0.000 0.000 0.248 76 A C 0.335 177.905 177.584 -0.022 0.000 1.082 76 A CA -0.741 51.285 52.037 -0.017 0.000 0.789 76 A CB 0.282 19.275 19.000 -0.012 0.000 1.025 76 A HN 0.705 nan 8.150 nan 0.000 0.490 77 L N 1.638 122.838 121.223 -0.038 0.000 2.456 77 L HA 0.176 4.516 4.340 0.000 0.000 0.272 77 L C 1.462 178.334 176.870 0.003 0.000 1.189 77 L CA -0.220 54.594 54.840 -0.043 0.000 0.846 77 L CB 0.514 42.531 42.059 -0.070 0.000 1.111 77 L HN 0.987 nan 8.230 nan 0.000 0.475 78 T N -1.964 112.608 114.554 0.029 0.000 2.802 78 T HA 0.018 4.369 4.350 0.000 0.000 0.305 78 T C 0.739 175.463 174.700 0.040 0.000 1.053 78 T CA -0.638 61.483 62.100 0.036 0.000 1.058 78 T CB 0.838 69.734 68.868 0.047 0.000 0.988 78 T HN 0.541 nan 8.240 nan 0.000 0.539 79 D N 1.129 121.549 120.400 0.032 0.000 2.123 79 D HA -0.049 4.591 4.640 0.000 0.000 0.196 79 D C 2.287 178.615 176.300 0.048 0.000 0.992 79 D CA 1.863 55.882 54.000 0.031 0.000 0.833 79 D CB -0.607 40.206 40.800 0.022 0.000 0.954 79 D HN 0.751 nan 8.370 nan 0.000 0.455 80 A N 0.381 123.235 122.820 0.056 0.000 1.969 80 A HA -0.165 4.155 4.320 0.000 0.000 0.218 80 A C 2.023 179.669 177.584 0.104 0.000 1.169 80 A CA 1.282 53.360 52.037 0.069 0.000 0.635 80 A CB -0.407 18.631 19.000 0.063 0.000 0.810 80 A HN 0.173 nan 8.150 nan 0.000 0.445 81 E N -0.717 119.557 120.200 0.122 0.000 2.031 81 E HA -0.130 4.220 4.350 0.000 0.000 0.193 81 E C 2.084 178.817 176.600 0.222 0.000 0.994 81 E CA 1.692 58.210 56.400 0.195 0.000 0.800 81 E CB -0.281 29.533 29.700 0.190 0.000 0.752 81 E HN 0.580 nan 8.360 nan 0.000 0.447 82 T N 1.436 116.073 114.554 0.138 0.000 2.720 82 T HA -0.159 4.191 4.350 0.000 0.000 0.268 82 T C 1.673 176.428 174.700 0.091 0.000 1.037 82 T CA 1.065 63.226 62.100 0.102 0.000 1.144 82 T CB -0.089 68.797 68.868 0.030 0.000 0.864 82 T HN 0.087 nan 8.240 nan 0.000 0.444 83 K N 1.109 121.558 120.400 0.083 0.000 2.063 83 K HA -0.017 4.303 4.320 0.000 0.000 0.208 83 K C 2.664 179.324 176.600 0.100 0.000 1.048 83 K CA 1.393 57.721 56.287 0.068 0.000 0.928 83 K CB -0.352 32.184 32.500 0.059 0.000 0.713 83 K HN 0.350 nan 8.250 nan 0.000 0.442 84 A N 1.038 123.948 122.820 0.151 0.000 1.929 84 A HA -0.126 4.195 4.320 0.000 0.000 0.216 84 A C 1.921 179.650 177.584 0.242 0.000 1.176 84 A CA 0.794 52.935 52.037 0.174 0.000 0.628 84 A CB -0.467 18.640 19.000 0.178 0.000 0.816 84 A HN 0.283 nan 8.150 nan 0.000 0.444 85 F N 0.450 120.450 119.950 0.084 0.000 2.128 85 F HA -0.056 4.471 4.527 0.000 0.000 0.295 85 F C 1.788 177.548 175.800 -0.066 0.000 1.100 85 F CA 1.180 59.191 58.000 0.018 0.000 1.260 85 F CB -0.867 38.198 39.000 0.108 0.000 1.009 85 F HN 0.199 nan 8.300 nan 0.000 0.476 86 L N 1.479 122.708 121.223 0.009 0.000 2.012 86 L HA -0.218 4.122 4.340 0.000 0.000 0.210 86 L C 2.580 179.443 176.870 -0.012 0.000 1.073 86 L CA 2.443 57.233 54.840 -0.084 0.000 0.748 86 L CB -1.140 40.878 42.059 -0.069 0.000 0.891 86 L HN 0.241 nan 8.230 nan 0.000 0.431 87 K N -0.731 119.690 120.400 0.035 0.000 2.103 87 K HA -0.185 4.135 4.320 0.000 0.000 0.207 87 K C 1.892 178.516 176.600 0.040 0.000 1.048 87 K CA 1.424 57.735 56.287 0.039 0.000 0.930 87 K CB -0.236 32.298 32.500 0.056 0.000 0.716 87 K HN 0.443 nan 8.250 nan 0.000 0.444 88 A N 0.588 123.435 122.820 0.046 0.000 1.930 88 A HA -0.012 4.308 4.320 0.000 0.000 0.217 88 A C 2.314 179.878 177.584 -0.034 0.000 1.175 88 A CA 1.676 53.727 52.037 0.023 0.000 0.627 88 A CB -0.825 18.172 19.000 -0.004 0.000 0.815 88 A HN 0.550 nan 8.150 nan 0.000 0.443 89 G N -0.993 107.771 108.800 -0.059 0.000 2.539 89 G HA2 0.030 3.990 3.960 0.000 0.000 0.215 89 G HA3 0.030 3.990 3.960 0.000 0.000 0.215 89 G C 0.346 175.260 174.900 0.023 0.000 1.141 89 G CA 0.784 45.868 45.100 -0.026 0.000 0.806 89 G HN 0.458 nan 8.290 nan 0.000 0.533 90 D N 0.782 121.193 120.400 0.018 0.000 2.483 90 D HA 0.251 4.891 4.640 0.000 0.000 0.220 90 D C 1.854 178.175 176.300 0.035 0.000 1.173 90 D CA 0.174 54.194 54.000 0.035 0.000 0.964 90 D CB 0.625 41.436 40.800 0.018 0.000 1.046 90 D HN 0.147 nan 8.370 nan 0.000 0.517 91 S N 2.174 117.900 115.700 0.043 0.000 2.414 91 S HA -0.164 4.306 4.470 0.000 0.000 0.227 91 S C 1.362 175.982 174.600 0.033 0.000 1.022 91 S CA 0.606 58.827 58.200 0.036 0.000 0.958 91 S CB -0.132 63.089 63.200 0.036 0.000 0.797 91 S HN 0.489 nan 8.310 nan 0.000 0.493 92 D N 0.942 121.367 120.400 0.041 0.000 2.355 92 D HA 0.216 4.856 4.640 0.000 0.000 0.218 92 D C 1.402 177.714 176.300 0.021 0.000 1.004 92 D CA 0.646 54.666 54.000 0.034 0.000 0.880 92 D CB -0.839 39.989 40.800 0.047 0.000 0.911 92 D HN 0.610 nan 8.370 nan 0.000 0.528 93 G N 1.616 110.427 108.800 0.019 0.000 2.147 93 G HA2 -0.293 3.667 3.960 0.000 0.000 0.244 93 G HA3 -0.293 3.667 3.960 0.000 0.000 0.244 93 G C 0.495 175.389 174.900 -0.010 0.000 1.005 93 G CA 0.484 45.588 45.100 0.006 0.000 0.713 93 G HN 0.547 nan 8.290 nan 0.000 0.515 94 D N -0.227 120.162 120.400 -0.018 0.000 2.349 94 D HA 0.329 4.969 4.640 0.000 0.000 0.224 94 D C 1.786 178.048 176.300 -0.065 0.000 1.029 94 D CA 0.588 54.555 54.000 -0.055 0.000 0.879 94 D CB -0.620 40.123 40.800 -0.096 0.000 0.906 94 D HN 1.603 nan 8.370 nan 0.000 0.528 95 G N -0.595 108.183 108.800 -0.038 0.000 2.136 95 G HA2 -0.006 3.954 3.960 0.000 0.000 0.242 95 G HA3 -0.006 3.954 3.960 0.000 0.000 0.242 95 G C 0.273 175.147 174.900 -0.043 0.000 0.989 95 G CA 0.229 45.305 45.100 -0.039 0.000 0.682 95 G HN 0.931 nan 8.290 nan 0.000 0.522 96 A N -0.810 121.997 122.820 -0.022 0.000 2.527 96 A HA 0.843 5.163 4.320 0.000 0.000 0.293 96 A C -0.859 176.801 177.584 0.127 0.000 1.117 96 A CA -0.798 51.254 52.037 0.026 0.000 0.723 96 A CB 1.300 20.293 19.000 -0.011 0.000 1.313 96 A HN 0.597 nan 8.150 nan 0.000 0.411 97 I N 1.877 122.556 120.570 0.182 0.000 2.328 97 I HA 0.461 4.631 4.170 0.000 0.000 0.287 97 I C 0.957 177.345 176.117 0.451 0.000 1.012 97 I CA -0.611 60.844 61.300 0.258 0.000 1.195 97 I CB 0.374 38.490 38.000 0.194 0.000 1.350 97 I HN 0.736 nan 8.210 nan 0.000 0.464 98 G N 4.072 113.104 108.800 0.388 0.000 2.528 98 G HA2 0.377 4.338 3.960 0.000 0.000 0.289 98 G HA3 0.377 4.338 3.960 0.000 0.000 0.289 98 G C 0.935 175.807 174.900 -0.048 0.000 1.192 98 G CA -0.474 44.731 45.100 0.175 0.000 0.921 98 G HN 0.419 nan 8.290 nan 0.000 0.512 99 V N 0.145 119.672 119.914 -0.645 0.000 2.469 99 V HA -0.155 3.965 4.120 0.000 0.000 0.251 99 V C 2.536 178.439 176.094 -0.319 0.000 1.064 99 V CA 2.839 64.513 62.300 -1.043 0.000 1.066 99 V CB -0.455 30.752 31.823 -1.026 0.000 0.667 99 V HN 0.815 nan 8.190 nan 0.000 0.461 100 E N -0.111 119.984 120.200 -0.175 0.000 2.107 100 E HA -0.153 4.197 4.350 0.000 0.000 0.191 100 E C 2.180 178.781 176.600 0.001 0.000 0.982 100 E CA 1.455 57.815 56.400 -0.067 0.000 0.809 100 E CB -0.160 29.513 29.700 -0.045 0.000 0.756 100 E HN 0.717 nan 8.360 nan 0.000 0.459 101 E N 0.025 120.257 120.200 0.054 0.000 2.107 101 E HA -0.145 4.205 4.350 0.000 0.000 0.191 101 E C 1.643 178.337 176.600 0.156 0.000 0.982 101 E CA 0.470 56.930 56.400 0.101 0.000 0.809 101 E CB -0.214 29.569 29.700 0.138 0.000 0.756 101 E HN 0.394 nan 8.360 nan 0.000 0.459 102 W N 1.479 122.792 121.300 0.021 0.000 2.315 102 W HA -0.274 4.386 4.660 0.000 0.000 0.323 102 W C 1.863 178.382 176.519 -0.000 0.000 1.233 102 W CA 1.459 58.849 57.345 0.076 0.000 1.267 102 W CB -0.219 29.349 29.460 0.181 0.000 1.160 102 W HN -0.089 nan 8.180 nan 0.000 0.474 103 V N 1.641 121.533 119.914 -0.038 0.000 2.469 103 V HA -0.308 3.813 4.120 0.000 0.000 0.251 103 V C 2.579 178.559 176.094 -0.190 0.000 1.064 103 V CA 2.149 64.348 62.300 -0.168 0.000 1.066 103 V CB -1.806 29.977 31.823 -0.066 0.000 0.667 103 V HN 0.359 nan 8.190 nan 0.000 0.461 104 A N -0.012 122.741 122.820 -0.112 0.000 1.898 104 A HA -0.133 4.187 4.320 0.000 0.000 0.216 104 A C 2.239 179.753 177.584 -0.118 0.000 1.181 104 A CA 1.904 53.889 52.037 -0.086 0.000 0.620 104 A CB -0.453 18.530 19.000 -0.029 0.000 0.819 104 A HN 0.549 nan 8.150 nan 0.000 0.442 105 L N -0.741 120.385 121.223 -0.162 0.000 2.156 105 L HA -0.035 4.305 4.340 0.000 0.000 0.208 105 L C 2.164 178.856 176.870 -0.298 0.000 1.095 105 L CA 1.152 55.907 54.840 -0.141 0.000 0.770 105 L CB -0.151 41.836 42.059 -0.120 0.000 0.914 105 L HN 0.125 nan 8.230 nan 0.000 0.439 106 V N 0.324 119.825 119.914 -0.689 0.000 2.626 106 V HA -0.163 3.957 4.120 0.000 0.000 0.252 106 V C 1.436 177.215 176.094 -0.525 0.000 1.067 106 V CA 1.052 62.730 62.300 -1.037 0.000 1.081 106 V CB -0.516 30.711 31.823 -0.994 0.000 0.686 106 V HN 0.371 nan 8.190 nan 0.000 0.468 107 K N 0.137 120.369 120.400 -0.280 0.000 2.319 107 K HA 0.408 4.728 4.320 0.000 0.000 0.265 107 K C 0.446 176.993 176.600 -0.088 0.000 1.000 107 K CA 0.189 56.386 56.287 -0.149 0.000 0.943 107 K CB 0.799 33.239 32.500 -0.100 0.000 0.950 107 K HN 0.355 nan 8.250 nan 0.000 0.485 108 A N 0.000 122.780 122.820 -0.066 0.000 2.254 108 A HA 0.000 4.320 4.320 0.000 0.000 0.244 108 A CA 0.000 52.006 52.037 -0.051 0.000 0.836 108 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486