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 3ko0_1_M DATA FIRST_RESID 2 DATA SEQUENCE ACPLEKALDV MVSTFHKYSG KEGDKFKLNK SELKELLTRE LPSFLGKRTD DATA SEQUENCE EAAFQKLMSN LDSNRDNEVD FQEYCVFLSC IAMMCNEFFE GF 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.588 177.584 0.007 0.000 1.274 2 A CA 0.000 52.041 52.037 0.007 0.000 0.836 2 A CB 0.000 19.005 19.000 0.008 0.000 0.831 3 C N 1.571 120.876 119.300 0.008 0.000 2.647 3 C HA 0.519 4.980 4.460 0.002 0.000 0.273 3 C C -1.630 173.366 174.990 0.011 0.000 1.088 3 C CA -0.584 58.439 59.018 0.008 0.000 1.529 3 C CB 0.311 28.055 27.740 0.007 0.000 1.810 3 C HN 0.559 nan 8.230 nan 0.000 0.422 4 P HA -0.181 nan 4.420 nan 0.000 0.216 4 P C 1.662 178.970 177.300 0.013 0.000 1.154 4 P CA 1.043 64.151 63.100 0.013 0.000 0.865 4 P CB 0.213 31.919 31.700 0.011 0.000 0.789 5 L N -0.226 121.001 121.223 0.008 0.000 2.156 5 L HA -0.084 4.257 4.340 0.002 0.000 0.208 5 L C 2.061 178.940 176.870 0.015 0.000 1.095 5 L CA 1.795 56.639 54.840 0.007 0.000 0.770 5 L CB -1.056 41.001 42.059 -0.003 0.000 0.914 5 L HN -0.080 nan 8.230 nan 0.000 0.439 6 E N -0.615 119.594 120.200 0.015 0.000 2.072 6 E HA -0.243 4.108 4.350 0.002 0.000 0.191 6 E C 2.054 178.672 176.600 0.029 0.000 0.985 6 E CA 1.096 57.508 56.400 0.020 0.000 0.801 6 E CB 0.002 29.711 29.700 0.015 0.000 0.750 6 E HN 0.308 nan 8.360 nan 0.000 0.452 7 K N 0.767 121.184 120.400 0.028 0.000 2.097 7 K HA -0.095 4.226 4.320 0.002 0.000 0.206 7 K C 1.873 178.500 176.600 0.046 0.000 1.049 7 K CA 1.147 57.455 56.287 0.035 0.000 0.933 7 K CB -0.267 32.251 32.500 0.031 0.000 0.717 7 K HN 0.100 nan 8.250 nan 0.000 0.442 8 A N 0.456 123.300 122.820 0.040 0.000 1.902 8 A HA -0.124 4.197 4.320 0.002 0.000 0.217 8 A C 2.064 179.686 177.584 0.063 0.000 1.181 8 A CA 1.340 53.404 52.037 0.045 0.000 0.623 8 A CB -0.609 18.407 19.000 0.026 0.000 0.818 8 A HN 0.203 nan 8.150 nan 0.000 0.443 9 L N -0.609 120.650 121.223 0.061 0.000 2.109 9 L HA -0.142 4.199 4.340 0.002 0.000 0.207 9 L C 2.371 179.309 176.870 0.114 0.000 1.086 9 L CA 1.357 56.248 54.840 0.085 0.000 0.760 9 L CB -0.518 41.580 42.059 0.066 0.000 0.910 9 L HN 0.371 nan 8.230 nan 0.000 0.437 10 D N 0.243 120.696 120.400 0.089 0.000 2.104 10 D HA -0.170 4.471 4.640 0.002 0.000 0.194 10 D C 2.145 178.523 176.300 0.129 0.000 0.994 10 D CA 1.371 55.426 54.000 0.093 0.000 0.830 10 D CB 0.036 40.873 40.800 0.063 0.000 0.959 10 D HN 0.040 nan 8.370 nan 0.000 0.452 11 V N 0.441 120.428 119.914 0.122 0.000 2.427 11 V HA -0.227 3.893 4.120 0.002 0.000 0.248 11 V C 2.657 178.878 176.094 0.212 0.000 1.051 11 V CA 1.630 64.017 62.300 0.144 0.000 1.048 11 V CB -0.432 31.458 31.823 0.112 0.000 0.666 11 V HN 0.284 nan 8.190 nan 0.000 0.456 12 M N -0.735 118.995 119.600 0.217 0.000 2.086 12 M HA -0.160 4.321 4.480 0.002 0.000 0.261 12 M C 2.187 178.783 176.300 0.495 0.000 1.067 12 M CA 1.720 57.209 55.300 0.315 0.000 1.116 12 M CB -0.545 32.178 32.600 0.206 0.000 1.348 12 M HN 0.232 nan 8.290 nan 0.000 0.407 13 V N -0.585 119.588 119.914 0.431 0.000 2.379 13 V HA -0.187 3.934 4.120 0.002 0.000 0.245 13 V C 2.337 178.716 176.094 0.475 0.000 1.044 13 V CA 1.917 64.535 62.300 0.531 0.000 1.036 13 V CB -0.670 31.342 31.823 0.316 0.000 0.664 13 V HN 0.409 nan 8.190 nan 0.000 0.453 14 S N 0.128 116.014 115.700 0.310 0.000 2.368 14 S HA -0.208 4.263 4.470 0.002 0.000 0.225 14 S C 2.087 176.845 174.600 0.265 0.000 1.030 14 S CA 1.989 60.337 58.200 0.248 0.000 0.999 14 S CB -0.507 62.782 63.200 0.148 0.000 0.844 14 S HN 0.688 nan 8.310 nan 0.000 0.459 15 T N 1.851 116.573 114.554 0.280 0.000 2.759 15 T HA -0.083 4.268 4.350 0.002 0.000 0.269 15 T C 1.413 176.261 174.700 0.247 0.000 1.042 15 T CA 1.149 63.421 62.100 0.286 0.000 1.140 15 T CB -0.474 68.599 68.868 0.341 0.000 0.864 15 T HN 0.423 nan 8.240 nan 0.000 0.455 16 F N 1.635 121.584 119.950 -0.003 0.000 2.126 16 F HA -0.173 4.355 4.527 0.001 0.000 0.299 16 F C 2.123 177.813 175.800 -0.183 0.000 1.096 16 F CA 1.521 59.304 58.000 -0.363 0.000 1.255 16 F CB -0.296 38.374 39.000 -0.549 0.000 0.997 16 F HN 0.275 nan 8.300 nan 0.000 0.479 17 H N -0.768 118.359 119.070 0.095 0.000 2.525 17 H HA 0.024 4.581 4.556 0.001 0.000 0.275 17 H C 2.084 177.356 175.328 -0.094 0.000 0.984 17 H CA 1.069 57.126 56.048 0.015 0.000 1.264 17 H CB -0.149 29.704 29.762 0.150 0.000 1.432 17 H HN 0.224 nan 8.280 nan 0.000 0.549 18 K N 0.258 120.648 120.400 -0.015 0.000 2.209 18 K HA -0.181 4.140 4.320 0.002 0.000 0.204 18 K C 0.585 176.902 176.600 -0.472 0.000 1.048 18 K CA 1.556 57.703 56.287 -0.234 0.000 0.940 18 K CB 0.065 32.395 32.500 -0.283 0.000 0.729 18 K HN 0.357 nan 8.250 nan 0.000 0.451 19 Y N -0.449 119.746 120.300 -0.175 0.000 2.559 19 Y HA 0.045 4.596 4.550 0.001 0.000 0.279 19 Y C 2.613 178.336 175.900 -0.295 0.000 1.117 19 Y CA 0.520 58.494 58.100 -0.210 0.000 1.263 19 Y CB 0.124 38.465 38.460 -0.198 0.000 1.230 19 Y HN 0.167 nan 8.280 nan 0.000 0.528 20 S N -0.369 115.115 115.700 -0.360 0.000 2.419 20 S HA -0.086 4.385 4.470 0.002 0.000 0.233 20 S C 2.054 176.519 174.600 -0.224 0.000 1.016 20 S CA 1.156 59.105 58.200 -0.419 0.000 0.974 20 S CB -0.854 61.846 63.200 -0.833 0.000 0.786 20 S HN 0.404 nan 8.310 nan 0.000 0.492 21 G N 0.793 109.494 108.800 -0.165 0.000 2.920 21 G HA2 0.118 4.079 3.960 0.002 0.000 0.208 21 G HA3 0.118 4.079 3.960 0.002 0.000 0.208 21 G C 1.337 176.163 174.900 -0.125 0.000 1.159 21 G CA -0.144 44.877 45.100 -0.132 0.000 0.784 21 G HN 0.533 nan 8.290 nan 0.000 0.535 22 K N 0.085 120.415 120.400 -0.116 0.000 2.217 22 K HA 0.069 4.390 4.320 0.002 0.000 0.202 22 K C 0.409 176.961 176.600 -0.080 0.000 1.051 22 K CA 0.896 57.129 56.287 -0.091 0.000 0.952 22 K CB 0.118 32.576 32.500 -0.070 0.000 0.736 22 K HN 0.650 nan 8.250 nan 0.000 0.453 23 E N -1.505 118.642 120.200 -0.087 0.000 2.388 23 E HA 0.416 4.767 4.350 0.002 0.000 0.281 23 E C -0.143 176.407 176.600 -0.083 0.000 1.046 23 E CA -0.732 55.623 56.400 -0.076 0.000 0.825 23 E CB 1.140 30.805 29.700 -0.058 0.000 1.243 23 E HN 0.062 nan 8.360 nan 0.000 0.438 24 G N 1.915 110.671 108.800 -0.073 0.000 2.564 24 G HA2 -0.308 3.653 3.960 0.002 0.000 0.273 24 G HA3 -0.308 3.653 3.960 0.002 0.000 0.273 24 G C -0.359 174.485 174.900 -0.093 0.000 1.242 24 G CA 0.199 45.259 45.100 -0.066 0.000 0.951 24 G HN 0.846 nan 8.290 nan 0.000 0.564 25 D N 1.098 121.455 120.400 -0.072 0.000 2.570 25 D HA 0.030 4.671 4.640 0.002 0.000 0.243 25 D C 1.727 177.925 176.300 -0.170 0.000 1.171 25 D CA 0.486 54.434 54.000 -0.087 0.000 0.879 25 D CB 0.398 41.197 40.800 -0.001 0.000 1.143 25 D HN 0.474 nan 8.370 nan 0.000 0.511 26 K N 2.914 123.084 120.400 -0.384 0.000 2.365 26 K HA -0.090 4.231 4.320 0.002 0.000 0.199 26 K C 0.741 177.100 176.600 -0.402 0.000 1.045 26 K CA 0.682 56.654 56.287 -0.525 0.000 0.962 26 K CB 0.224 32.225 32.500 -0.833 0.000 0.759 26 K HN 0.405 nan 8.250 nan 0.000 0.469 27 F N 1.083 121.095 119.950 0.103 0.000 2.668 27 F HA 0.300 4.827 4.527 0.001 0.000 0.301 27 F C -0.086 175.883 175.800 0.281 0.000 1.106 27 F CA -0.317 57.813 58.000 0.216 0.000 1.289 27 F CB 0.269 39.402 39.000 0.222 0.000 1.006 27 F HN -0.324 nan 8.300 nan 0.000 0.535 28 K N 0.706 121.244 120.400 0.229 0.000 2.498 28 K HA 0.563 4.884 4.320 0.002 0.000 0.254 28 K C -1.171 175.425 176.600 -0.007 0.000 0.933 28 K CA -0.750 55.660 56.287 0.205 0.000 0.806 28 K CB 3.005 35.599 32.500 0.157 0.000 1.301 28 K HN -0.060 nan 8.250 nan 0.000 0.432 29 L N 3.561 124.774 121.223 -0.017 0.000 2.276 29 L HA 0.239 4.580 4.340 0.002 0.000 0.286 29 L C 0.502 177.353 176.870 -0.031 0.000 1.061 29 L CA -0.770 54.010 54.840 -0.100 0.000 0.807 29 L CB 0.312 42.300 42.059 -0.118 0.000 1.177 29 L HN 0.681 nan 8.230 nan 0.000 0.429 30 N N 2.449 121.120 118.700 -0.049 0.000 2.366 30 N HA 0.233 4.974 4.740 0.002 0.000 0.277 30 N C 1.000 176.479 175.510 -0.052 0.000 1.275 30 N CA 0.061 53.090 53.050 -0.035 0.000 0.964 30 N CB 0.304 38.768 38.487 -0.038 0.000 1.167 30 N HN 0.378 nan 8.380 nan 0.000 0.568 31 K N -0.417 119.953 120.400 -0.051 0.000 2.063 31 K HA -0.148 4.173 4.320 0.002 0.000 0.208 31 K C 2.241 178.766 176.600 -0.125 0.000 1.048 31 K CA 2.093 58.336 56.287 -0.073 0.000 0.928 31 K CB -1.464 31.004 32.500 -0.053 0.000 0.713 31 K HN 0.686 nan 8.250 nan 0.000 0.442 32 S N 0.178 115.813 115.700 -0.108 0.000 2.402 32 S HA -0.135 4.336 4.470 0.002 0.000 0.229 32 S C 2.026 176.546 174.600 -0.134 0.000 1.021 32 S CA 1.607 59.730 58.200 -0.129 0.000 0.974 32 S CB -0.132 63.017 63.200 -0.085 0.000 0.800 32 S HN 0.694 nan 8.310 nan 0.000 0.484 33 E N 0.061 120.198 120.200 -0.104 0.000 2.170 33 E HA 0.020 4.371 4.350 0.002 0.000 0.191 33 E C 1.931 178.446 176.600 -0.142 0.000 0.981 33 E CA 0.660 57.012 56.400 -0.081 0.000 0.830 33 E CB -0.178 29.480 29.700 -0.070 0.000 0.775 33 E HN 0.385 nan 8.360 nan 0.000 0.470 34 L N 1.938 123.075 121.223 -0.143 0.000 2.046 34 L HA -0.199 4.142 4.340 0.002 0.000 0.208 34 L C 2.163 178.913 176.870 -0.200 0.000 1.077 34 L CA 1.867 56.623 54.840 -0.140 0.000 0.747 34 L CB -0.259 41.742 42.059 -0.096 0.000 0.896 34 L HN -0.093 nan 8.230 nan 0.000 0.432 35 K N -0.423 119.793 120.400 -0.307 0.000 2.009 35 K HA -0.225 4.096 4.320 0.002 0.000 0.210 35 K C 1.936 178.355 176.600 -0.302 0.000 1.049 35 K CA 2.103 58.089 56.287 -0.502 0.000 0.929 35 K CB -0.154 31.946 32.500 -0.667 0.000 0.714 35 K HN 0.500 nan 8.250 nan 0.000 0.440 36 E N 0.695 120.751 120.200 -0.240 0.000 2.110 36 E HA -0.213 4.138 4.350 0.002 0.000 0.193 36 E C 2.134 178.463 176.600 -0.451 0.000 0.988 36 E CA 1.046 57.328 56.400 -0.196 0.000 0.804 36 E CB -0.138 29.557 29.700 -0.009 0.000 0.745 36 E HN 0.301 nan 8.360 nan 0.000 0.458 37 L N 0.957 121.760 121.223 -0.700 0.000 1.994 37 L HA -0.218 4.123 4.340 0.002 0.000 0.208 37 L C 2.281 178.991 176.870 -0.267 0.000 1.071 37 L CA 1.286 55.623 54.840 -0.838 0.000 0.745 37 L CB -0.145 41.585 42.059 -0.549 0.000 0.892 37 L HN 0.135 nan 8.230 nan 0.000 0.431 38 L N -0.655 120.525 121.223 -0.071 0.000 1.989 38 L HA -0.237 4.104 4.340 0.002 0.000 0.211 38 L C 2.701 179.647 176.870 0.128 0.000 1.071 38 L CA 2.075 56.992 54.840 0.129 0.000 0.749 38 L CB -1.310 40.915 42.059 0.277 0.000 0.890 38 L HN 0.508 nan 8.230 nan 0.000 0.431 39 T N -2.933 111.674 114.554 0.089 0.000 2.995 39 T HA -0.078 4.273 4.350 0.002 0.000 0.269 39 T C 1.915 176.656 174.700 0.069 0.000 1.091 39 T CA 0.574 62.741 62.100 0.111 0.000 1.128 39 T CB -0.079 68.862 68.868 0.121 0.000 0.891 39 T HN 0.307 nan 8.240 nan 0.000 0.492 40 R N 0.412 120.925 120.500 0.021 0.000 2.146 40 R HA 0.212 4.553 4.340 0.002 0.000 0.206 40 R C 2.111 178.460 176.300 0.082 0.000 1.049 40 R CA 0.681 56.818 56.100 0.061 0.000 1.029 40 R CB 0.171 30.534 30.300 0.105 0.000 0.949 40 R HN 0.392 nan 8.270 nan 0.000 0.471 41 E N 0.308 120.541 120.200 0.056 0.000 2.389 41 E HA 0.138 4.488 4.350 0.002 0.000 0.199 41 E C 0.737 177.398 176.600 0.101 0.000 0.978 41 E CA 0.419 56.877 56.400 0.098 0.000 0.912 41 E CB 0.763 30.535 29.700 0.119 0.000 0.907 41 E HN 0.197 nan 8.360 nan 0.000 0.494 42 L N 2.460 123.753 121.223 0.116 0.000 3.083 42 L HA 0.208 4.549 4.340 0.002 0.000 0.286 42 L C -1.688 175.293 176.870 0.186 0.000 1.307 42 L CA -0.984 53.946 54.840 0.149 0.000 0.897 42 L CB 1.074 43.238 42.059 0.175 0.000 1.306 42 L HN -0.122 nan 8.230 nan 0.000 0.569 43 P HA -0.113 nan 4.420 nan 0.000 0.217 43 P C 1.335 178.698 177.300 0.105 0.000 1.150 43 P CA 1.158 64.328 63.100 0.115 0.000 0.832 43 P CB 0.346 32.095 31.700 0.081 0.000 0.787 44 S N -0.982 114.780 115.700 0.102 0.000 2.469 44 S HA -0.120 4.351 4.470 0.002 0.000 0.238 44 S C 1.542 176.215 174.600 0.122 0.000 0.998 44 S CA 0.767 59.017 58.200 0.083 0.000 0.957 44 S CB -1.004 62.235 63.200 0.066 0.000 0.764 44 S HN 0.157 nan 8.310 nan 0.000 0.514 45 F N 1.598 121.570 119.950 0.035 0.000 2.220 45 F HA 0.222 4.749 4.527 0.001 0.000 0.290 45 F C 1.772 177.598 175.800 0.044 0.000 1.080 45 F CA 0.727 58.757 58.000 0.049 0.000 1.318 45 F CB -0.279 38.778 39.000 0.094 0.000 1.063 45 F HN 0.054 nan 8.300 nan 0.000 0.498 46 L N 0.089 121.366 121.223 0.090 0.000 2.056 46 L HA 0.075 4.416 4.340 0.002 0.000 0.207 46 L C 1.463 178.264 176.870 -0.115 0.000 1.078 46 L CA 1.386 56.206 54.840 -0.032 0.000 0.749 46 L CB -1.298 40.834 42.059 0.122 0.000 0.901 46 L HN 0.506 nan 8.230 nan 0.000 0.433 47 G N -0.025 108.741 108.800 -0.056 0.000 2.660 47 G HA2 -0.199 3.762 3.960 0.002 0.000 0.215 47 G HA3 -0.199 3.762 3.960 0.002 0.000 0.215 47 G C -0.656 174.227 174.900 -0.030 0.000 1.345 47 G CA -0.564 44.500 45.100 -0.059 0.000 0.877 47 G HN 0.153 nan 8.290 nan 0.000 0.549 48 K N 0.580 120.960 120.400 -0.033 0.000 2.123 48 K HA 0.773 5.094 4.320 0.002 0.000 0.259 48 K C 0.971 177.556 176.600 -0.025 0.000 0.960 48 K CA 0.122 56.400 56.287 -0.014 0.000 0.872 48 K CB 1.265 33.759 32.500 -0.009 0.000 1.079 48 K HN 2.264 nan 8.250 nan 0.000 0.440 49 R N -0.132 120.366 120.500 -0.003 0.000 3.416 49 R HA -0.146 4.195 4.340 0.002 0.000 0.263 49 R C -0.027 176.251 176.300 -0.037 0.000 1.053 49 R CA 1.554 57.651 56.100 -0.006 0.000 0.705 49 R CB -3.253 27.040 30.300 -0.012 0.000 1.124 49 R HN 0.713 nan 8.270 nan 0.000 0.444 50 T N 2.126 116.643 114.554 -0.062 0.000 2.853 50 T HA 0.344 4.695 4.350 0.002 0.000 0.298 50 T C 0.611 175.233 174.700 -0.131 0.000 0.978 50 T CA 0.279 62.261 62.100 -0.197 0.000 1.152 50 T CB 0.666 69.274 68.868 -0.432 0.000 0.914 50 T HN 0.723 nan 8.240 nan 0.000 0.539 51 D N 2.533 122.849 120.400 -0.141 0.000 2.383 51 D HA 0.117 4.758 4.640 0.002 0.000 0.248 51 D C 0.879 177.167 176.300 -0.020 0.000 1.170 51 D CA -0.622 53.351 54.000 -0.045 0.000 0.977 51 D CB 1.016 41.791 40.800 -0.041 0.000 1.120 51 D HN 0.329 nan 8.370 nan 0.000 0.481 52 E N 0.123 120.370 120.200 0.078 0.000 2.110 52 E HA -0.105 4.246 4.350 0.002 0.000 0.193 52 E C 1.965 178.616 176.600 0.084 0.000 0.988 52 E CA 1.706 58.193 56.400 0.144 0.000 0.804 52 E CB -0.396 29.371 29.700 0.113 0.000 0.745 52 E HN 0.596 nan 8.360 nan 0.000 0.458 53 A N 0.402 123.233 122.820 0.018 0.000 2.015 53 A HA -0.051 4.270 4.320 0.002 0.000 0.219 53 A C 2.273 179.842 177.584 -0.026 0.000 1.163 53 A CA 1.563 53.602 52.037 0.002 0.000 0.646 53 A CB -0.568 18.424 19.000 -0.012 0.000 0.806 53 A HN 0.315 nan 8.150 nan 0.000 0.448 54 A N -0.864 121.897 122.820 -0.098 0.000 1.873 54 A HA 0.083 4.404 4.320 0.002 0.000 0.215 54 A C 1.877 179.365 177.584 -0.161 0.000 1.186 54 A CA 1.409 53.334 52.037 -0.187 0.000 0.616 54 A CB -0.669 18.127 19.000 -0.340 0.000 0.823 54 A HN 0.419 nan 8.150 nan 0.000 0.442 55 F N 0.255 120.199 119.950 -0.010 0.000 2.113 55 F HA -0.153 4.375 4.527 0.002 0.000 0.297 55 F C 2.748 178.537 175.800 -0.019 0.000 1.103 55 F CA 1.401 59.393 58.000 -0.013 0.000 1.248 55 F CB -0.691 38.300 39.000 -0.014 0.000 0.999 55 F HN 0.215 nan 8.300 nan 0.000 0.475 56 Q N 0.385 120.288 119.800 0.172 0.000 2.096 56 Q HA -0.278 4.063 4.340 0.002 0.000 0.208 56 Q C 2.252 178.284 176.000 0.053 0.000 0.993 56 Q CA 1.846 57.702 55.803 0.087 0.000 0.862 56 Q CB -0.458 28.316 28.738 0.060 0.000 0.915 56 Q HN 0.393 nan 8.270 nan 0.000 0.416 57 K N -0.180 120.240 120.400 0.034 0.000 2.296 57 K HA -0.053 4.268 4.320 0.002 0.000 0.200 57 K C 1.918 178.530 176.600 0.020 0.000 1.048 57 K CA 0.040 56.338 56.287 0.018 0.000 0.966 57 K CB 0.143 32.644 32.500 0.001 0.000 0.754 57 K HN 0.024 nan 8.250 nan 0.000 0.466 58 L N 0.883 122.125 121.223 0.033 0.000 2.056 58 L HA -0.081 4.259 4.340 0.002 0.000 0.207 58 L C 2.057 178.917 176.870 -0.017 0.000 1.078 58 L CA 1.570 56.422 54.840 0.019 0.000 0.749 58 L CB -0.660 41.443 42.059 0.074 0.000 0.901 58 L HN 0.345 nan 8.230 nan 0.000 0.433 59 M N -1.271 118.341 119.600 0.019 0.000 2.132 59 M HA -0.167 4.314 4.480 0.002 0.000 0.263 59 M C 2.539 178.840 176.300 0.002 0.000 1.065 59 M CA 1.522 56.824 55.300 0.003 0.000 1.122 59 M CB -0.797 31.816 32.600 0.021 0.000 1.365 59 M HN 0.308 nan 8.290 nan 0.000 0.411 60 S N 0.992 116.699 115.700 0.012 0.000 2.365 60 S HA -0.185 4.285 4.470 0.002 0.000 0.225 60 S C 1.585 176.190 174.600 0.009 0.000 1.039 60 S CA 1.854 60.062 58.200 0.012 0.000 1.033 60 S CB -0.198 63.011 63.200 0.015 0.000 0.887 60 S HN 0.489 nan 8.310 nan 0.000 0.447 61 N N 1.338 120.041 118.700 0.005 0.000 2.142 61 N HA 0.048 4.789 4.740 0.002 0.000 0.186 61 N C 1.809 177.317 175.510 -0.004 0.000 1.023 61 N CA 1.212 54.267 53.050 0.008 0.000 0.852 61 N CB -0.561 37.938 38.487 0.019 0.000 0.998 61 N HN 0.423 nan 8.380 nan 0.000 0.424 62 L N 0.237 121.439 121.223 -0.036 0.000 2.095 62 L HA -0.041 4.300 4.340 0.002 0.000 0.204 62 L C 0.626 177.495 176.870 -0.001 0.000 1.080 62 L CA 0.777 55.589 54.840 -0.047 0.000 0.759 62 L CB -0.527 41.457 42.059 -0.125 0.000 0.914 62 L HN 0.044 nan 8.230 nan 0.000 0.439 63 D N 0.361 120.764 120.400 0.005 0.000 2.767 63 D HA -0.033 4.608 4.640 0.002 0.000 0.231 63 D C 1.574 177.887 176.300 0.022 0.000 1.105 63 D CA 0.203 54.215 54.000 0.021 0.000 1.024 63 D CB 0.319 41.131 40.800 0.021 0.000 1.123 63 D HN 0.152 nan 8.370 nan 0.000 0.470 64 S N 1.633 117.347 115.700 0.022 0.000 2.419 64 S HA -0.265 4.206 4.470 0.002 0.000 0.235 64 S C 1.625 176.239 174.600 0.022 0.000 1.019 64 S CA 0.951 59.163 58.200 0.021 0.000 0.982 64 S CB -0.386 62.827 63.200 0.021 0.000 0.789 64 S HN 0.544 nan 8.310 nan 0.000 0.490 65 N N 1.094 119.810 118.700 0.026 0.000 2.336 65 N HA -0.021 4.720 4.740 0.002 0.000 0.189 65 N C -0.122 175.404 175.510 0.026 0.000 1.113 65 N CA 0.006 53.072 53.050 0.027 0.000 0.858 65 N CB -0.619 37.887 38.487 0.031 0.000 0.970 65 N HN 0.132 nan 8.380 nan 0.000 0.471 66 R N 1.185 121.700 120.500 0.025 0.000 3.209 66 R HA -0.124 4.217 4.340 0.002 0.000 0.252 66 R C -0.815 175.499 176.300 0.024 0.000 0.958 66 R CA 1.095 57.208 56.100 0.022 0.000 0.651 66 R CB -2.286 28.025 30.300 0.019 0.000 1.142 66 R HN 0.697 nan 8.270 nan 0.000 0.441 67 D N -1.633 118.784 120.400 0.029 0.000 2.501 67 D HA 0.123 4.764 4.640 0.002 0.000 0.224 67 D C 0.479 176.796 176.300 0.028 0.000 1.202 67 D CA -0.463 53.555 54.000 0.029 0.000 0.829 67 D CB 0.221 41.043 40.800 0.037 0.000 1.023 67 D HN 0.206 nan 8.370 nan 0.000 0.499 68 N N -0.080 118.635 118.700 0.024 0.000 2.965 68 N HA -0.169 4.572 4.740 0.002 0.000 0.232 68 N C -0.673 174.850 175.510 0.022 0.000 0.913 68 N CA 1.108 54.170 53.050 0.019 0.000 0.981 68 N CB -0.655 37.840 38.487 0.014 0.000 1.077 68 N HN 0.571 nan 8.380 nan 0.000 0.589 69 E N -0.471 119.750 120.200 0.035 0.000 2.369 69 E HA 0.524 4.875 4.350 0.002 0.000 0.270 69 E C -0.417 176.226 176.600 0.072 0.000 0.909 69 E CA -0.889 55.540 56.400 0.048 0.000 0.775 69 E CB 2.740 32.472 29.700 0.054 0.000 1.270 69 E HN 0.045 nan 8.360 nan 0.000 0.445 70 V N -0.069 119.904 119.914 0.098 0.000 2.350 70 V HA 0.388 4.509 4.120 0.002 0.000 0.276 70 V C -0.512 175.742 176.094 0.267 0.000 1.028 70 V CA -0.794 61.596 62.300 0.149 0.000 0.860 70 V CB 0.606 32.516 31.823 0.145 0.000 0.990 70 V HN 0.647 nan 8.190 nan 0.000 0.453 71 D N 3.349 123.875 120.400 0.210 0.000 2.432 71 D HA 0.233 4.874 4.640 0.002 0.000 0.258 71 D C 0.751 177.068 176.300 0.028 0.000 1.146 71 D CA -0.912 53.225 54.000 0.228 0.000 1.015 71 D CB 0.688 41.583 40.800 0.158 0.000 1.107 71 D HN 0.327 nan 8.370 nan 0.000 0.529 72 F N -0.485 119.225 119.950 -0.399 0.000 2.161 72 F HA -0.168 4.360 4.527 0.002 0.000 0.300 72 F C 2.358 178.007 175.800 -0.253 0.000 1.089 72 F CA 1.781 59.289 58.000 -0.820 0.000 1.282 72 F CB -0.072 38.475 39.000 -0.754 0.000 1.010 72 F HN 0.469 nan 8.300 nan 0.000 0.485 73 Q N 0.081 119.849 119.800 -0.053 0.000 2.124 73 Q HA -0.225 4.116 4.340 0.002 0.000 0.202 73 Q C 1.950 177.905 176.000 -0.075 0.000 0.977 73 Q CA 1.939 57.710 55.803 -0.053 0.000 0.850 73 Q CB -0.130 28.622 28.738 0.024 0.000 0.901 73 Q HN 0.558 nan 8.270 nan 0.000 0.429 74 E N -0.820 119.368 120.200 -0.021 0.000 2.208 74 E HA -0.181 4.170 4.350 0.002 0.000 0.193 74 E C 1.523 178.152 176.600 0.049 0.000 0.988 74 E CA 0.842 57.255 56.400 0.021 0.000 0.828 74 E CB -0.085 29.648 29.700 0.055 0.000 0.763 74 E HN 0.437 nan 8.360 nan 0.000 0.478 75 Y N 0.465 120.676 120.300 -0.147 0.000 2.220 75 Y HA -0.205 4.346 4.550 0.002 0.000 0.291 75 Y C 2.088 177.884 175.900 -0.173 0.000 1.129 75 Y CA 1.072 59.115 58.100 -0.094 0.000 1.161 75 Y CB -0.395 37.956 38.460 -0.180 0.000 0.997 75 Y HN 0.009 nan 8.280 nan 0.000 0.522 76 C N -0.483 118.579 119.300 -0.397 0.000 2.429 76 C HA -0.166 4.295 4.460 0.002 0.000 0.277 76 C C 2.767 177.610 174.990 -0.245 0.000 1.262 76 C CA 1.143 59.914 59.018 -0.412 0.000 1.733 76 C CB -1.264 26.270 27.740 -0.343 0.000 2.010 76 C HN 0.523 nan 8.230 nan 0.000 0.483 77 V N 0.831 120.667 119.914 -0.130 0.000 2.324 77 V HA -0.281 3.840 4.120 0.002 0.000 0.250 77 V C 2.115 178.191 176.094 -0.031 0.000 1.060 77 V CA 2.595 64.860 62.300 -0.058 0.000 1.042 77 V CB -0.888 30.930 31.823 -0.007 0.000 0.650 77 V HN 0.562 nan 8.190 nan 0.000 0.450 78 F N 0.264 120.090 119.950 -0.208 0.000 2.146 78 F HA -0.083 4.445 4.527 0.002 0.000 0.298 78 F C 1.986 177.608 175.800 -0.297 0.000 1.096 78 F CA 1.465 59.331 58.000 -0.225 0.000 1.275 78 F CB -0.342 38.530 39.000 -0.214 0.000 1.008 78 F HN 0.031 nan 8.300 nan 0.000 0.480 79 L N -0.721 120.156 121.223 -0.577 0.000 2.156 79 L HA -0.146 4.195 4.340 0.002 0.000 0.208 79 L C 2.429 179.046 176.870 -0.422 0.000 1.095 79 L CA 1.158 55.589 54.840 -0.681 0.000 0.770 79 L CB -0.906 40.766 42.059 -0.644 0.000 0.914 79 L HN 0.064 nan 8.230 nan 0.000 0.439 80 S N -0.874 114.654 115.700 -0.288 0.000 2.423 80 S HA -0.155 4.316 4.470 0.002 0.000 0.231 80 S C 2.135 176.646 174.600 -0.148 0.000 1.014 80 S CA 1.049 59.142 58.200 -0.177 0.000 0.965 80 S CB -0.327 62.801 63.200 -0.119 0.000 0.785 80 S HN 0.457 nan 8.310 nan 0.000 0.495 81 C N 1.289 120.490 119.300 -0.165 0.000 2.432 81 C HA 0.009 4.470 4.460 0.002 0.000 0.277 81 C C 2.396 177.308 174.990 -0.131 0.000 1.249 81 C CA 0.313 59.268 59.018 -0.104 0.000 1.725 81 C CB -1.295 26.431 27.740 -0.023 0.000 2.028 81 C HN 0.557 nan 8.230 nan 0.000 0.477 82 I N 1.578 121.974 120.570 -0.290 0.000 2.226 82 I HA -0.186 3.985 4.170 0.002 0.000 0.245 82 I C 2.730 178.773 176.117 -0.124 0.000 1.100 82 I CA 1.590 62.744 61.300 -0.243 0.000 1.374 82 I CB -0.522 37.212 38.000 -0.444 0.000 1.057 82 I HN 0.266 nan 8.210 nan 0.000 0.413 83 A N 0.632 123.367 122.820 -0.143 0.000 1.902 83 A HA -0.201 4.120 4.320 0.002 0.000 0.217 83 A C 2.357 179.935 177.584 -0.010 0.000 1.181 83 A CA 1.456 53.451 52.037 -0.071 0.000 0.623 83 A CB -0.444 18.501 19.000 -0.091 0.000 0.818 83 A HN 0.282 nan 8.150 nan 0.000 0.443 84 M N -1.224 118.367 119.600 -0.015 0.000 2.159 84 M HA -0.097 4.384 4.480 0.002 0.000 0.263 84 M C 2.152 178.494 176.300 0.069 0.000 1.063 84 M CA 1.240 56.555 55.300 0.024 0.000 1.110 84 M CB -1.034 31.576 32.600 0.016 0.000 1.374 84 M HN 0.350 nan 8.290 nan 0.000 0.411 85 M N -0.386 119.256 119.600 0.071 0.000 2.099 85 M HA -0.156 4.325 4.480 0.002 0.000 0.262 85 M C 2.452 178.850 176.300 0.163 0.000 1.067 85 M CA 1.315 56.690 55.300 0.124 0.000 1.124 85 M CB -1.397 31.272 32.600 0.116 0.000 1.353 85 M HN 0.350 nan 8.290 nan 0.000 0.410 86 C N 0.554 119.934 119.300 0.134 0.000 2.413 86 C HA -0.176 4.285 4.460 0.002 0.000 0.276 86 C C 2.509 177.692 174.990 0.321 0.000 1.248 86 C CA 1.382 60.514 59.018 0.189 0.000 1.742 86 C CB -1.725 26.111 27.740 0.160 0.000 2.017 86 C HN 0.641 nan 8.230 nan 0.000 0.481 87 N N 0.950 119.803 118.700 0.256 0.000 2.205 87 N HA -0.149 4.592 4.740 0.002 0.000 0.186 87 N C 1.547 177.171 175.510 0.190 0.000 1.015 87 N CA 1.395 54.602 53.050 0.263 0.000 0.862 87 N CB -0.220 38.331 38.487 0.107 0.000 0.986 87 N HN 0.369 nan 8.380 nan 0.000 0.429 88 E N -0.376 119.897 120.200 0.121 0.000 2.110 88 E HA -0.112 4.239 4.350 0.002 0.000 0.193 88 E C 1.491 177.881 176.600 -0.351 0.000 0.988 88 E CA 0.540 56.933 56.400 -0.011 0.000 0.804 88 E CB -0.567 29.235 29.700 0.170 0.000 0.745 88 E HN 0.542 nan 8.360 nan 0.000 0.458 89 F N -0.326 119.450 119.950 -0.289 0.000 2.126 89 F HA -0.213 4.314 4.527 0.001 0.000 0.299 89 F C 1.703 177.195 175.800 -0.515 0.000 1.096 89 F CA 1.339 59.034 58.000 -0.508 0.000 1.255 89 F CB -0.261 38.569 39.000 -0.282 0.000 0.997 89 F HN 0.000 nan 8.300 nan 0.000 0.479 90 F N 0.602 120.490 119.950 -0.104 0.000 2.234 90 F HA -0.091 4.436 4.527 0.001 0.000 0.299 90 F C 2.322 177.945 175.800 -0.297 0.000 1.087 90 F CA 1.477 59.367 58.000 -0.183 0.000 1.340 90 F CB -0.645 38.354 39.000 -0.002 0.000 1.031 90 F HN -0.001 nan 8.300 nan 0.000 0.500 91 E N -0.134 119.982 120.200 -0.141 0.000 2.511 91 E HA 0.243 4.594 4.350 0.002 0.000 0.196 91 E C 1.007 177.426 176.600 -0.303 0.000 1.066 91 E CA 0.485 56.785 56.400 -0.168 0.000 0.871 91 E CB -0.128 29.507 29.700 -0.110 0.000 0.863 91 E HN 0.337 nan 8.360 nan 0.000 0.520 92 G N -1.043 107.426 108.800 -0.551 0.000 2.660 92 G HA2 -0.213 3.748 3.960 0.002 0.000 0.247 92 G HA3 -0.213 3.748 3.960 0.002 0.000 0.247 92 G C -0.505 173.982 174.900 -0.688 0.000 1.328 92 G CA -0.406 44.363 45.100 -0.553 0.000 0.884 92 G HN 0.181 nan 8.290 nan 0.000 0.531 93 F N 0.000 119.885 119.950 -0.108 0.000 2.286 93 F HA 0.000 4.528 4.527 0.001 0.000 0.279 93 F CA 0.000 57.962 58.000 -0.063 0.000 1.383 93 F CB 0.000 38.968 39.000 -0.053 0.000 1.145 93 F HN 0.000 nan 8.300 nan 0.000 0.574