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 2qyp_1_B DATA FIRST_RESID -2 DATA SEQUENCE AYVSDVYcEV cEFLVKEVTK LIDNNKTEKE ILDAFDKMcS KLPKSLSEEc DATA SEQUENCE QEVVDTYGSS ILSILLEEVS PELVcSMLHL c 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 0.000 177.653 177.584 0.115 0.000 1.274 -2 A CA 0.000 52.087 52.037 0.084 0.000 0.836 -2 A CB 0.000 19.046 19.000 0.076 0.000 0.831 -1 Y N 0.755 121.076 120.300 0.035 0.000 2.242 -1 Y HA 0.005 4.505 4.550 -0.084 0.000 0.291 -1 Y C 2.238 178.168 175.900 0.050 0.000 1.137 -1 Y CA 2.435 60.554 58.100 0.032 0.000 1.181 -1 Y CB 0.089 38.561 38.460 0.019 0.000 0.989 -1 Y HN 0.187 nan 8.280 nan 0.000 0.527 0 V N -0.445 119.515 119.914 0.076 0.000 2.469 0 V HA -0.286 3.788 4.120 -0.076 0.000 0.251 0 V C 2.185 178.351 176.094 0.119 0.000 1.064 0 V CA 2.495 64.823 62.300 0.046 0.000 1.066 0 V CB -0.595 31.328 31.823 0.166 0.000 0.667 0 V HN 0.568 nan 8.190 nan 0.000 0.461 1 S N -0.263 115.502 115.700 0.108 0.000 2.383 1 S HA -0.171 4.254 4.470 -0.076 0.000 0.227 1 S C 1.616 176.248 174.600 0.052 0.000 1.026 1 S CA 1.393 59.660 58.200 0.110 0.000 0.981 1 S CB -0.390 62.832 63.200 0.036 0.000 0.818 1 S HN 0.666 nan 8.310 nan 0.000 0.472 2 D N 1.252 121.619 120.400 -0.055 0.000 2.144 2 D HA -0.046 4.548 4.640 -0.076 0.000 0.199 2 D C 2.011 178.223 176.300 -0.147 0.000 0.984 2 D CA 0.643 54.579 54.000 -0.106 0.000 0.834 2 D CB -0.424 40.278 40.800 -0.164 0.000 0.955 2 D HN 0.201 nan 8.370 nan 0.000 0.465 3 V N 0.344 120.108 119.914 -0.250 0.000 2.261 3 V HA -0.270 3.804 4.120 -0.076 0.000 0.246 3 V C 2.036 178.057 176.094 -0.122 0.000 1.047 3 V CA 1.388 63.539 62.300 -0.247 0.000 1.015 3 V CB -0.779 30.839 31.823 -0.342 0.000 0.642 3 V HN 0.154 nan 8.190 nan 0.000 0.446 4 Y N -0.273 119.973 120.300 -0.091 0.000 2.081 4 Y HA -0.348 4.178 4.550 -0.041 0.000 0.280 4 Y C 2.909 178.795 175.900 -0.024 0.000 1.163 4 Y CA 2.283 60.358 58.100 -0.041 0.000 1.135 4 Y CB -1.022 37.422 38.460 -0.027 0.000 0.970 4 Y HN 0.355 nan 8.280 nan 0.000 0.498 5 c N 0.146 118.831 118.600 0.142 0.000 2.413 5 c HA -0.212 4.312 4.570 -0.076 0.000 0.276 5 c C 2.735 176.858 174.090 0.055 0.000 1.248 5 c CA 1.880 58.256 56.329 0.080 0.000 1.742 5 c CB -0.937 41.600 42.510 0.045 0.000 2.017 5 c HN 0.620 nan 8.230 nan 0.000 0.481 6 E N 0.161 120.373 120.200 0.020 0.000 2.072 6 E HA -0.095 4.209 4.350 -0.076 0.000 0.190 6 E C 2.091 178.721 176.600 0.050 0.000 0.982 6 E CA 1.607 58.016 56.400 0.014 0.000 0.803 6 E CB -0.172 29.503 29.700 -0.041 0.000 0.755 6 E HN 0.492 nan 8.360 nan 0.000 0.453 7 V N 0.115 120.047 119.914 0.029 0.000 2.343 7 V HA -0.300 3.775 4.120 -0.076 0.000 0.247 7 V C 2.578 178.749 176.094 0.129 0.000 1.051 7 V CA 1.666 64.008 62.300 0.070 0.000 1.036 7 V CB -0.592 31.232 31.823 0.001 0.000 0.654 7 V HN 0.580 nan 8.190 nan 0.000 0.451 8 c N 0.356 119.016 118.600 0.101 0.000 2.432 8 c HA -0.183 4.342 4.570 -0.076 0.000 0.277 8 c C 2.699 176.840 174.090 0.085 0.000 1.249 8 c CA 1.677 58.061 56.329 0.091 0.000 1.725 8 c CB -0.914 41.649 42.510 0.088 0.000 2.028 8 c HN 0.663 nan 8.230 nan 0.000 0.477 9 E N -0.786 119.470 120.200 0.093 0.000 2.077 9 E HA -0.187 4.118 4.350 -0.076 0.000 0.193 9 E C 1.856 178.530 176.600 0.122 0.000 0.989 9 E CA 1.515 57.967 56.400 0.087 0.000 0.800 9 E CB -0.399 29.348 29.700 0.079 0.000 0.746 9 E HN 0.769 nan 8.360 nan 0.000 0.452 10 F N 1.421 121.371 119.950 -0.001 0.000 2.095 10 F HA -0.206 4.306 4.527 -0.025 0.000 0.298 10 F C 1.869 177.668 175.800 -0.001 0.000 1.104 10 F CA 1.327 59.325 58.000 -0.003 0.000 1.232 10 F CB -0.229 38.766 39.000 -0.009 0.000 0.987 10 F HN -0.048 nan 8.300 nan 0.000 0.475 11 L N -0.689 120.525 121.223 -0.016 0.000 2.042 11 L HA -0.241 4.053 4.340 -0.076 0.000 0.210 11 L C 2.386 179.180 176.870 -0.127 0.000 1.076 11 L CA 1.296 56.067 54.840 -0.116 0.000 0.749 11 L CB -0.851 41.208 42.059 0.000 0.000 0.893 11 L HN 0.028 nan 8.230 nan 0.000 0.432 12 V N -0.041 119.838 119.914 -0.059 0.000 2.392 12 V HA -0.303 3.772 4.120 -0.076 0.000 0.249 12 V C 2.417 178.462 176.094 -0.083 0.000 1.059 12 V CA 1.787 64.057 62.300 -0.050 0.000 1.051 12 V CB -0.579 31.236 31.823 -0.012 0.000 0.658 12 V HN 0.462 nan 8.190 nan 0.000 0.455 13 K N -0.611 119.721 120.400 -0.114 0.000 2.062 13 K HA -0.109 4.166 4.320 -0.076 0.000 0.205 13 K C 2.237 178.723 176.600 -0.190 0.000 1.051 13 K CA 1.024 57.238 56.287 -0.122 0.000 0.941 13 K CB -0.180 32.271 32.500 -0.083 0.000 0.719 13 K HN 0.379 nan 8.250 nan 0.000 0.440 14 E N 1.012 121.007 120.200 -0.342 0.000 2.005 14 E HA -0.164 4.141 4.350 -0.076 0.000 0.198 14 E C 2.258 178.752 176.600 -0.178 0.000 1.010 14 E CA 0.945 57.151 56.400 -0.324 0.000 0.825 14 E CB -0.777 28.627 29.700 -0.494 0.000 0.769 14 E HN -0.029 nan 8.360 nan 0.000 0.456 15 V N 1.654 121.478 119.914 -0.150 0.000 2.277 15 V HA -0.361 3.713 4.120 -0.076 0.000 0.255 15 V C 2.453 178.506 176.094 -0.069 0.000 1.074 15 V CA 2.576 64.822 62.300 -0.090 0.000 1.058 15 V CB -1.134 30.648 31.823 -0.069 0.000 0.656 15 V HN 0.348 nan 8.190 nan 0.000 0.449 16 T N -0.917 113.596 114.554 -0.069 0.000 2.699 16 T HA -0.281 4.024 4.350 -0.076 0.000 0.268 16 T C 1.915 176.587 174.700 -0.046 0.000 1.036 16 T CA 1.978 64.048 62.100 -0.048 0.000 1.147 16 T CB -0.263 68.580 68.868 -0.043 0.000 0.862 16 T HN 0.500 nan 8.240 nan 0.000 0.446 17 K N 0.532 120.895 120.400 -0.061 0.000 2.057 17 K HA 0.109 4.384 4.320 -0.076 0.000 0.206 17 K C 2.215 178.788 176.600 -0.045 0.000 1.050 17 K CA 0.884 57.141 56.287 -0.051 0.000 0.935 17 K CB -0.280 32.184 32.500 -0.061 0.000 0.715 17 K HN 0.260 nan 8.250 nan 0.000 0.439 18 L N 0.673 121.863 121.223 -0.054 0.000 2.191 18 L HA -0.159 4.135 4.340 -0.076 0.000 0.212 18 L C 2.129 178.977 176.870 -0.036 0.000 1.103 18 L CA 0.979 55.792 54.840 -0.044 0.000 0.769 18 L CB -0.336 41.693 42.059 -0.050 0.000 0.908 18 L HN 0.213 nan 8.230 nan 0.000 0.438 19 I N -0.657 119.892 120.570 -0.035 0.000 2.439 19 I HA -0.184 3.940 4.170 -0.076 0.000 0.251 19 I C 0.913 177.012 176.117 -0.029 0.000 1.139 19 I CA 0.698 61.980 61.300 -0.030 0.000 1.438 19 I CB -0.091 37.893 38.000 -0.027 0.000 1.085 19 I HN 0.094 nan 8.210 nan 0.000 0.427 20 D N 2.439 122.822 120.400 -0.027 0.000 2.600 20 D HA 0.046 4.640 4.640 -0.076 0.000 0.226 20 D C -0.421 175.865 176.300 -0.025 0.000 1.119 20 D CA 0.076 54.061 54.000 -0.024 0.000 1.051 20 D CB -0.630 40.159 40.800 -0.019 0.000 1.106 20 D HN 0.450 nan 8.370 nan 0.000 0.491 21 N N -0.531 118.152 118.700 -0.028 0.000 2.509 21 N HA 0.254 4.949 4.740 -0.076 0.000 0.280 21 N C 0.361 175.853 175.510 -0.030 0.000 1.306 21 N CA -0.835 52.199 53.050 -0.027 0.000 0.782 21 N CB 0.625 39.097 38.487 -0.026 0.000 1.493 21 N HN -0.184 nan 8.380 nan 0.000 0.498 22 N N -0.476 118.208 118.700 -0.027 0.000 2.244 22 N HA -0.114 4.581 4.740 -0.076 0.000 0.183 22 N C 1.160 176.649 175.510 -0.034 0.000 1.016 22 N CA 0.691 53.724 53.050 -0.029 0.000 0.866 22 N CB 0.062 38.535 38.487 -0.023 0.000 0.980 22 N HN 0.561 nan 8.380 nan 0.000 0.430 23 K N 0.457 120.837 120.400 -0.032 0.000 2.025 23 K HA -0.057 4.217 4.320 -0.076 0.000 0.207 23 K C 1.526 178.098 176.600 -0.046 0.000 1.049 23 K CA 1.320 57.587 56.287 -0.035 0.000 0.933 23 K CB -0.030 32.453 32.500 -0.029 0.000 0.714 23 K HN 0.087 nan 8.250 nan 0.000 0.438 24 T N 0.700 115.225 114.554 -0.048 0.000 2.821 24 T HA -0.123 4.182 4.350 -0.076 0.000 0.267 24 T C 1.550 176.199 174.700 -0.085 0.000 1.046 24 T CA 1.467 63.532 62.100 -0.059 0.000 1.139 24 T CB -0.135 68.703 68.868 -0.049 0.000 0.871 24 T HN 0.318 nan 8.240 nan 0.000 0.454 25 E N 0.897 121.051 120.200 -0.077 0.000 2.153 25 E HA -0.077 4.227 4.350 -0.076 0.000 0.194 25 E C 2.118 178.648 176.600 -0.117 0.000 0.988 25 E CA 1.104 57.446 56.400 -0.097 0.000 0.811 25 E CB 0.002 29.663 29.700 -0.065 0.000 0.746 25 E HN 0.191 nan 8.360 nan 0.000 0.466 26 K N 0.287 120.635 120.400 -0.086 0.000 2.116 26 K HA -0.031 4.244 4.320 -0.076 0.000 0.203 26 K C 1.820 178.362 176.600 -0.097 0.000 1.052 26 K CA 1.236 57.475 56.287 -0.079 0.000 0.952 26 K CB 0.064 32.534 32.500 -0.051 0.000 0.729 26 K HN 0.132 nan 8.250 nan 0.000 0.446 27 E N 0.044 120.187 120.200 -0.095 0.000 2.085 27 E HA -0.193 4.111 4.350 -0.076 0.000 0.194 27 E C 1.893 178.401 176.600 -0.153 0.000 0.994 27 E CA 1.390 57.733 56.400 -0.095 0.000 0.801 27 E CB -0.136 29.519 29.700 -0.074 0.000 0.743 27 E HN 0.272 nan 8.360 nan 0.000 0.453 28 I N 0.857 121.284 120.570 -0.238 0.000 2.179 28 I HA -0.289 3.835 4.170 -0.076 0.000 0.242 28 I C 2.277 177.996 176.117 -0.663 0.000 1.088 28 I CA 0.988 62.004 61.300 -0.473 0.000 1.357 28 I CB -0.172 37.515 38.000 -0.522 0.000 1.051 28 I HN 0.120 nan 8.210 nan 0.000 0.409 29 L N 0.130 121.107 121.223 -0.410 0.000 2.017 29 L HA -0.246 4.048 4.340 -0.076 0.000 0.208 29 L C 2.235 179.061 176.870 -0.074 0.000 1.073 29 L CA 1.362 56.066 54.840 -0.225 0.000 0.745 29 L CB -0.832 41.166 42.059 -0.102 0.000 0.894 29 L HN 0.299 nan 8.230 nan 0.000 0.432 30 D N 0.352 120.710 120.400 -0.070 0.000 2.123 30 D HA -0.176 4.418 4.640 -0.076 0.000 0.196 30 D C 2.197 178.506 176.300 0.015 0.000 0.992 30 D CA 1.600 55.591 54.000 -0.016 0.000 0.833 30 D CB -0.004 40.782 40.800 -0.024 0.000 0.954 30 D HN 0.345 nan 8.370 nan 0.000 0.455 31 A N 0.670 123.483 122.820 -0.011 0.000 1.969 31 A HA -0.144 4.130 4.320 -0.076 0.000 0.218 31 A C 1.974 179.683 177.584 0.208 0.000 1.169 31 A CA 0.778 52.850 52.037 0.059 0.000 0.635 31 A CB -0.656 18.361 19.000 0.028 0.000 0.810 31 A HN 0.060 nan 8.150 nan 0.000 0.445 32 F N 1.004 120.958 119.950 0.007 0.000 2.113 32 F HA -0.114 4.367 4.527 -0.076 0.000 0.297 32 F C 2.063 177.868 175.800 0.009 0.000 1.103 32 F CA 1.109 59.114 58.000 0.009 0.000 1.248 32 F CB -1.065 37.943 39.000 0.014 0.000 0.999 32 F HN 0.258 nan 8.300 nan 0.000 0.475 33 D N 0.057 120.582 120.400 0.208 0.000 2.092 33 D HA -0.178 4.416 4.640 -0.076 0.000 0.193 33 D C 2.292 178.639 176.300 0.079 0.000 0.994 33 D CA 1.180 55.248 54.000 0.113 0.000 0.828 33 D CB -0.470 40.376 40.800 0.077 0.000 0.963 33 D HN 0.170 nan 8.370 nan 0.000 0.450 34 K N 0.138 120.582 120.400 0.073 0.000 2.032 34 K HA -0.139 4.135 4.320 -0.076 0.000 0.209 34 K C 2.142 178.773 176.600 0.051 0.000 1.048 34 K CA 0.915 57.233 56.287 0.052 0.000 0.927 34 K CB -0.223 32.305 32.500 0.046 0.000 0.712 34 K HN 0.116 nan 8.250 nan 0.000 0.441 35 M N 0.435 120.078 119.600 0.071 0.000 2.117 35 M HA -0.216 4.218 4.480 -0.076 0.000 0.262 35 M C 2.225 178.541 176.300 0.026 0.000 1.065 35 M CA 1.578 56.908 55.300 0.051 0.000 1.114 35 M CB -0.233 32.407 32.600 0.067 0.000 1.361 35 M HN 0.327 nan 8.290 nan 0.000 0.408 36 c N 0.384 119.001 118.600 0.028 0.000 2.425 36 c HA -0.120 4.405 4.570 -0.076 0.000 0.277 36 c C 3.090 177.187 174.090 0.012 0.000 1.280 36 c CA 1.528 57.862 56.329 0.009 0.000 1.744 36 c CB -1.331 41.187 42.510 0.013 0.000 1.989 36 c HN 0.775 nan 8.230 nan 0.000 0.491 37 S N 0.418 116.130 115.700 0.020 0.000 2.481 37 S HA -0.063 4.361 4.470 -0.076 0.000 0.231 37 S C 1.505 176.112 174.600 0.012 0.000 0.996 37 S CA 0.977 59.186 58.200 0.016 0.000 0.942 37 S CB -0.467 62.744 63.200 0.019 0.000 0.768 37 S HN 0.679 nan 8.310 nan 0.000 0.520 38 K N 0.420 120.827 120.400 0.012 0.000 2.459 38 K HA 0.272 4.547 4.320 -0.076 0.000 0.193 38 K C 0.304 176.906 176.600 0.004 0.000 1.030 38 K CA 0.041 56.333 56.287 0.008 0.000 1.026 38 K CB -0.139 32.367 32.500 0.011 0.000 0.809 38 K HN 0.433 nan 8.250 nan 0.000 0.504 39 L N 1.769 122.992 121.223 0.001 0.000 2.456 39 L HA 0.203 4.497 4.340 -0.076 0.000 0.257 39 L C -2.105 174.763 176.870 -0.003 0.000 1.162 39 L CA -2.267 52.571 54.840 -0.004 0.000 0.808 39 L CB -0.141 41.912 42.059 -0.010 0.000 1.136 39 L HN -0.164 nan 8.230 nan 0.000 0.466 40 P HA 0.052 nan 4.420 nan 0.000 0.269 40 P C -0.004 177.294 177.300 -0.003 0.000 1.215 40 P CA -0.372 62.726 63.100 -0.004 0.000 0.780 40 P CB 0.449 32.146 31.700 -0.005 0.000 0.898 41 K N 1.278 121.677 120.400 -0.002 0.000 2.052 41 K HA -0.177 4.098 4.320 -0.076 0.000 0.215 41 K C 1.932 178.531 176.600 -0.002 0.000 1.053 41 K CA 2.359 58.646 56.287 -0.001 0.000 0.934 41 K CB -1.325 31.175 32.500 -0.000 0.000 0.717 41 K HN 0.632 nan 8.250 nan 0.000 0.450 42 S N 2.068 117.766 115.700 -0.003 0.000 2.427 42 S HA -0.229 4.195 4.470 -0.076 0.000 0.231 42 S C 2.073 176.670 174.600 -0.006 0.000 1.045 42 S CA 1.650 59.847 58.200 -0.004 0.000 1.154 42 S CB -0.903 62.294 63.200 -0.005 0.000 1.093 42 S HN 0.190 nan 8.310 nan 0.000 0.422 43 L N 2.393 123.611 121.223 -0.009 0.000 2.191 43 L HA -0.032 4.262 4.340 -0.076 0.000 0.212 43 L C 2.752 179.614 176.870 -0.012 0.000 1.103 43 L CA 1.774 56.606 54.840 -0.013 0.000 0.769 43 L CB -0.960 41.089 42.059 -0.016 0.000 0.908 43 L HN 0.662 nan 8.230 nan 0.000 0.438 44 S N -1.539 114.157 115.700 -0.007 0.000 2.383 44 S HA -0.164 4.260 4.470 -0.076 0.000 0.227 44 S C 1.732 176.332 174.600 -0.001 0.000 1.026 44 S CA 1.010 59.208 58.200 -0.004 0.000 0.981 44 S CB -0.535 62.666 63.200 0.000 0.000 0.818 44 S HN 0.590 nan 8.310 nan 0.000 0.472 45 E N 1.375 121.575 120.200 0.001 0.000 2.072 45 E HA -0.150 4.155 4.350 -0.076 0.000 0.191 45 E C 2.140 178.743 176.600 0.005 0.000 0.985 45 E CA 1.434 57.836 56.400 0.004 0.000 0.801 45 E CB -0.257 29.445 29.700 0.004 0.000 0.750 45 E HN 0.712 nan 8.360 nan 0.000 0.452 46 E N 0.342 120.541 120.200 -0.000 0.000 2.152 46 E HA -0.133 4.172 4.350 -0.076 0.000 0.192 46 E C 2.100 178.696 176.600 -0.006 0.000 0.983 46 E CA 0.608 57.007 56.400 -0.001 0.000 0.818 46 E CB -0.173 29.523 29.700 -0.007 0.000 0.758 46 E HN 0.196 nan 8.360 nan 0.000 0.467 47 c N 0.727 119.317 118.600 -0.016 0.000 2.429 47 c HA -0.159 4.365 4.570 -0.076 0.000 0.277 47 c C 2.687 176.768 174.090 -0.016 0.000 1.262 47 c CA 1.239 57.549 56.329 -0.032 0.000 1.733 47 c CB -0.462 42.027 42.510 -0.036 0.000 2.010 47 c HN 0.367 nan 8.230 nan 0.000 0.483 48 Q N 0.843 120.646 119.800 0.005 0.000 2.083 48 Q HA -0.094 4.200 4.340 -0.076 0.000 0.198 48 Q C 2.048 178.068 176.000 0.034 0.000 0.969 48 Q CA 1.890 57.708 55.803 0.024 0.000 0.838 48 Q CB -0.420 28.332 28.738 0.025 0.000 0.900 48 Q HN 0.728 nan 8.270 nan 0.000 0.436 49 E N -0.981 119.237 120.200 0.030 0.000 2.070 49 E HA -0.189 4.115 4.350 -0.076 0.000 0.197 49 E C 1.895 178.539 176.600 0.074 0.000 1.004 49 E CA 1.651 58.077 56.400 0.043 0.000 0.805 49 E CB -0.084 29.640 29.700 0.039 0.000 0.744 49 E HN 0.178 nan 8.360 nan 0.000 0.451 50 V N 0.802 120.759 119.914 0.071 0.000 2.407 50 V HA -0.212 3.862 4.120 -0.076 0.000 0.248 50 V C 2.293 178.468 176.094 0.135 0.000 1.055 50 V CA 1.221 63.595 62.300 0.123 0.000 1.049 50 V CB -0.269 31.567 31.823 0.023 0.000 0.662 50 V HN 0.138 nan 8.190 nan 0.000 0.455 51 V N 0.140 120.098 119.914 0.073 0.000 2.427 51 V HA -0.227 3.848 4.120 -0.076 0.000 0.248 51 V C 2.255 178.423 176.094 0.124 0.000 1.051 51 V CA 2.048 64.419 62.300 0.118 0.000 1.048 51 V CB -0.655 31.247 31.823 0.132 0.000 0.666 51 V HN 0.544 nan 8.190 nan 0.000 0.456 52 D N 0.332 120.780 120.400 0.080 0.000 2.117 52 D HA -0.126 4.469 4.640 -0.076 0.000 0.197 52 D C 2.347 178.652 176.300 0.009 0.000 0.987 52 D CA 2.092 56.119 54.000 0.045 0.000 0.829 52 D CB -0.265 40.552 40.800 0.030 0.000 0.961 52 D HN 0.645 nan 8.370 nan 0.000 0.460 53 T N -2.584 111.966 114.554 -0.007 0.000 2.983 53 T HA -0.031 4.274 4.350 -0.076 0.000 0.250 53 T C 1.711 176.240 174.700 -0.285 0.000 1.037 53 T CA 0.382 62.374 62.100 -0.180 0.000 1.142 53 T CB -0.464 68.242 68.868 -0.270 0.000 0.876 53 T HN 0.116 nan 8.240 nan 0.000 0.455 54 Y N 1.139 121.457 120.300 0.031 0.000 2.444 54 Y HA 0.519 5.023 4.550 -0.076 0.000 0.249 54 Y C 2.537 178.485 175.900 0.079 0.000 1.134 54 Y CA -0.629 57.494 58.100 0.038 0.000 1.261 54 Y CB -0.089 38.380 38.460 0.015 0.000 1.143 54 Y HN 0.317 nan 8.280 nan 0.000 0.523 55 G N 0.405 109.345 108.800 0.234 0.000 2.459 55 G HA2 -0.308 3.606 3.960 -0.076 0.000 0.217 55 G HA3 -0.308 3.606 3.960 -0.076 0.000 0.217 55 G C 1.806 176.877 174.900 0.285 0.000 1.183 55 G CA 1.399 46.703 45.100 0.341 0.000 0.776 55 G HN 0.424 nan 8.290 nan 0.000 0.552 56 S N 0.275 116.063 115.700 0.147 0.000 2.603 56 S HA 0.066 4.490 4.470 -0.076 0.000 0.229 56 S C 1.639 176.279 174.600 0.066 0.000 0.972 56 S CA 1.231 59.474 58.200 0.072 0.000 0.935 56 S CB -0.112 63.106 63.200 0.030 0.000 0.769 56 S HN 0.628 nan 8.310 nan 0.000 0.536 57 S N -0.334 115.428 115.700 0.103 0.000 2.846 57 S HA 0.416 4.840 4.470 -0.076 0.000 0.249 57 S C 1.060 175.729 174.600 0.116 0.000 1.028 57 S CA -0.569 57.684 58.200 0.088 0.000 1.043 57 S CB -0.287 62.957 63.200 0.074 0.000 0.990 57 S HN 0.351 nan 8.310 nan 0.000 0.564 58 I N 1.279 121.945 120.570 0.160 0.000 2.406 58 I HA -0.015 4.109 4.170 -0.076 0.000 0.249 58 I C 2.327 178.514 176.117 0.116 0.000 1.122 58 I CA 0.769 62.169 61.300 0.166 0.000 1.431 58 I CB -0.656 37.512 38.000 0.279 0.000 1.087 58 I HN 0.410 nan 8.210 nan 0.000 0.424 59 L N 0.528 121.804 121.223 0.090 0.000 2.093 59 L HA -0.177 4.118 4.340 -0.076 0.000 0.208 59 L C 2.527 179.417 176.870 0.034 0.000 1.085 59 L CA 1.581 56.449 54.840 0.046 0.000 0.755 59 L CB -0.244 41.819 42.059 0.007 0.000 0.904 59 L HN 0.220 nan 8.230 nan 0.000 0.435 60 S N 0.132 115.853 115.700 0.036 0.000 2.368 60 S HA -0.088 4.337 4.470 -0.076 0.000 0.224 60 S C 1.926 176.544 174.600 0.029 0.000 1.029 60 S CA 0.860 59.075 58.200 0.026 0.000 0.988 60 S CB -0.042 63.173 63.200 0.026 0.000 0.838 60 S HN 0.313 nan 8.310 nan 0.000 0.462 61 I N 1.655 122.250 120.570 0.041 0.000 2.252 61 I HA -0.089 4.036 4.170 -0.076 0.000 0.245 61 I C 2.274 178.409 176.117 0.030 0.000 1.102 61 I CA 0.932 62.255 61.300 0.037 0.000 1.385 61 I CB -1.266 36.762 38.000 0.046 0.000 1.064 61 I HN 0.275 nan 8.210 nan 0.000 0.414 62 L N 0.781 122.025 121.223 0.035 0.000 1.989 62 L HA -0.219 4.075 4.340 -0.076 0.000 0.211 62 L C 2.609 179.490 176.870 0.018 0.000 1.071 62 L CA 1.582 56.439 54.840 0.029 0.000 0.749 62 L CB -0.208 41.874 42.059 0.038 0.000 0.890 62 L HN 0.113 nan 8.230 nan 0.000 0.431 63 L N -0.480 120.752 121.223 0.015 0.000 2.079 63 L HA -0.241 4.053 4.340 -0.076 0.000 0.210 63 L C 2.452 179.325 176.870 0.005 0.000 1.081 63 L CA 1.416 56.260 54.840 0.006 0.000 0.752 63 L CB -0.629 41.430 42.059 0.000 0.000 0.896 63 L HN 0.373 nan 8.230 nan 0.000 0.433 64 E N 0.042 120.248 120.200 0.010 0.000 2.204 64 E HA -0.207 4.097 4.350 -0.076 0.000 0.195 64 E C 1.696 178.302 176.600 0.010 0.000 0.990 64 E CA 0.903 57.309 56.400 0.010 0.000 0.821 64 E CB 0.079 29.788 29.700 0.014 0.000 0.750 64 E HN 0.525 nan 8.360 nan 0.000 0.477 65 E N 0.199 120.406 120.200 0.011 0.000 2.479 65 E HA 0.022 4.326 4.350 -0.076 0.000 0.193 65 E C -0.283 176.322 176.600 0.009 0.000 1.049 65 E CA -0.194 56.212 56.400 0.010 0.000 0.870 65 E CB 0.735 30.442 29.700 0.011 0.000 0.944 65 E HN -0.027 nan 8.360 nan 0.000 0.492 66 V N 1.810 121.728 119.914 0.007 0.000 2.529 66 V HA -0.023 4.052 4.120 -0.076 0.000 0.292 66 V C 0.324 176.422 176.094 0.006 0.000 1.028 66 V CA 0.113 62.416 62.300 0.005 0.000 1.074 66 V CB 1.244 33.067 31.823 -0.000 0.000 0.958 66 V HN 0.001 nan 8.190 nan 0.000 0.481 67 S N 6.779 122.484 115.700 0.008 0.000 2.474 67 S HA 0.411 4.835 4.470 -0.076 0.000 0.320 67 S C -1.322 173.286 174.600 0.014 0.000 1.067 67 S CA -1.501 56.706 58.200 0.012 0.000 1.127 67 S CB 1.300 64.508 63.200 0.013 0.000 0.971 67 S HN 0.563 nan 8.310 nan 0.000 0.472 68 P HA -0.168 nan 4.420 nan 0.000 0.216 68 P C 1.495 178.812 177.300 0.027 0.000 1.154 68 P CA 0.846 63.958 63.100 0.020 0.000 0.865 68 P CB 0.179 31.894 31.700 0.025 0.000 0.789 69 E N -0.397 119.819 120.200 0.027 0.000 2.051 69 E HA -0.179 4.125 4.350 -0.076 0.000 0.192 69 E C 1.855 178.472 176.600 0.029 0.000 0.991 69 E CA 1.067 57.484 56.400 0.028 0.000 0.799 69 E CB -0.740 28.974 29.700 0.024 0.000 0.748 69 E HN 0.092 nan 8.360 nan 0.000 0.449 70 L N 0.483 121.721 121.223 0.025 0.000 2.093 70 L HA -0.108 4.187 4.340 -0.076 0.000 0.208 70 L C 2.372 179.258 176.870 0.027 0.000 1.085 70 L CA 1.161 56.016 54.840 0.025 0.000 0.755 70 L CB -0.500 41.571 42.059 0.019 0.000 0.904 70 L HN -0.071 nan 8.230 nan 0.000 0.435 71 V N -1.020 118.908 119.914 0.023 0.000 2.295 71 V HA -0.339 3.735 4.120 -0.076 0.000 0.246 71 V C 2.554 178.666 176.094 0.030 0.000 1.049 71 V CA 1.992 64.304 62.300 0.021 0.000 1.024 71 V CB -0.822 31.009 31.823 0.014 0.000 0.648 71 V HN 0.640 nan 8.190 nan 0.000 0.447 72 c N -0.353 118.270 118.600 0.038 0.000 2.446 72 c HA -0.040 4.484 4.570 -0.076 0.000 0.279 72 c C 3.022 177.153 174.090 0.068 0.000 1.366 72 c CA 0.925 57.285 56.329 0.051 0.000 1.763 72 c CB -0.972 41.571 42.510 0.053 0.000 1.929 72 c HN 0.601 nan 8.230 nan 0.000 0.509 73 S N 0.832 116.571 115.700 0.066 0.000 2.387 73 S HA -0.057 4.367 4.470 -0.076 0.000 0.226 73 S C 1.800 176.498 174.600 0.163 0.000 1.026 73 S CA 1.178 59.433 58.200 0.093 0.000 0.972 73 S CB -0.284 62.951 63.200 0.059 0.000 0.814 73 S HN 0.586 nan 8.310 nan 0.000 0.477 74 M N 0.473 120.130 119.600 0.094 0.000 2.296 74 M HA 0.021 4.455 4.480 -0.076 0.000 0.265 74 M C 1.043 177.336 176.300 -0.012 0.000 1.064 74 M CA 0.884 56.218 55.300 0.056 0.000 1.109 74 M CB -0.296 32.315 32.600 0.018 0.000 1.396 74 M HN 0.235 nan 8.290 nan 0.000 0.430 75 L N -0.989 120.246 121.223 0.021 0.000 2.492 75 L HA -0.033 4.262 4.340 -0.076 0.000 0.223 75 L C 0.420 177.314 176.870 0.040 0.000 1.132 75 L CA 1.184 56.015 54.840 -0.014 0.000 0.850 75 L CB -1.246 40.822 42.059 0.016 0.000 0.966 75 L HN 0.347 nan 8.230 nan 0.000 0.454 76 H N -3.216 115.846 119.070 -0.013 0.000 3.080 76 H HA -0.172 4.337 4.556 -0.078 0.000 0.254 76 H C 1.417 176.722 175.328 -0.038 0.000 1.179 76 H CA 0.436 56.468 56.048 -0.026 0.000 1.144 76 H CB -1.512 28.230 29.762 -0.034 0.000 1.261 76 H HN 0.070 nan 8.280 nan 0.000 0.333 77 L N -1.402 119.879 121.223 0.097 0.000 2.341 77 L HA 0.103 4.397 4.340 -0.076 0.000 0.214 77 L C 1.316 178.220 176.870 0.057 0.000 1.115 77 L CA 1.026 55.903 54.840 0.062 0.000 0.820 77 L CB 0.142 42.254 42.059 0.088 0.000 0.944 77 L HN 0.396 nan 8.230 nan 0.000 0.452 78 c N 0.000 118.631 118.600 0.051 0.000 0.000 78 c HA 0.000 4.524 4.570 -0.076 0.000 0.000 78 c CA 0.000 56.346 56.329 0.028 0.000 0.000 78 c CB 0.000 42.530 42.510 0.033 0.000 0.000 78 c HN 0.000 nan 8.230 nan 0.000 0.000