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 2p9u_1_G DATA FIRST_RESID 9 DATA SEQUENCE ARFRKVDVDE YDENKFVDEX XXXXXXXXXX XXXXXXXXXX XXMTAALQAA DATA SEQUENCE LKNPPXXXXS QAVKDRAGSI VLKVLISFKA NDIEKAVQSL DKNGVDLLMK DATA SEQUENCE YIYKGFESPS DNSSAVLLQW HEKALAAGGV GSIVRVLTAR KTV 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.246 177.584 -0.564 0.000 1.274 9 A CA 0.000 51.828 52.037 -0.348 0.000 0.836 9 A CB 0.000 18.863 19.000 -0.229 0.000 0.831 10 R N 0.329 120.698 120.500 -0.218 0.000 2.148 10 R HA 0.082 4.422 4.340 0.000 0.000 0.227 10 R C 1.750 177.955 176.300 -0.159 0.000 1.103 10 R CA 2.021 58.032 56.100 -0.148 0.000 0.983 10 R CB -1.852 28.438 30.300 -0.018 0.000 0.874 10 R HN 1.307 nan 8.270 nan 0.000 0.451 11 F N 0.330 120.285 119.950 0.007 0.000 2.154 11 F HA -0.091 4.436 4.527 -0.000 0.000 0.301 11 F C 2.019 177.827 175.800 0.014 0.000 1.087 11 F CA 1.234 59.239 58.000 0.008 0.000 1.274 11 F CB -0.519 38.484 39.000 0.005 0.000 1.009 11 F HN 0.165 nan 8.300 nan 0.000 0.485 12 R N 1.147 121.215 120.500 -0.721 0.000 2.346 12 R HA 0.057 4.397 4.340 0.000 0.000 0.199 12 R C 1.775 177.961 176.300 -0.191 0.000 1.015 12 R CA 0.858 56.704 56.100 -0.423 0.000 1.058 12 R CB -0.335 29.522 30.300 -0.739 0.000 0.921 12 R HN 0.513 nan 8.270 nan 0.000 0.475 13 K N 0.028 120.347 120.400 -0.134 0.000 2.353 13 K HA 0.111 4.431 4.320 0.000 0.000 0.195 13 K C 0.223 176.821 176.600 -0.002 0.000 1.031 13 K CA 0.550 56.797 56.287 -0.065 0.000 1.079 13 K CB 0.512 32.973 32.500 -0.065 0.000 0.857 13 K HN 0.103 nan 8.250 nan 0.000 0.535 14 V N 2.066 122.001 119.914 0.034 0.000 2.407 14 V HA 0.349 4.469 4.120 0.000 0.000 0.278 14 V C -1.136 175.018 176.094 0.100 0.000 1.037 14 V CA -0.665 61.683 62.300 0.081 0.000 0.900 14 V CB 1.323 33.208 31.823 0.103 0.000 0.983 14 V HN 0.466 nan 8.190 nan 0.000 0.459 15 D N 5.122 125.584 120.400 0.102 0.000 2.545 15 D HA 0.092 4.732 4.640 0.000 0.000 0.227 15 D C 1.167 177.553 176.300 0.143 0.000 1.150 15 D CA 0.201 54.250 54.000 0.083 0.000 1.046 15 D CB 0.447 41.263 40.800 0.026 0.000 1.098 15 D HN 0.392 nan 8.370 nan 0.000 0.502 16 V N 2.318 122.338 119.914 0.177 0.000 2.636 16 V HA -0.244 3.876 4.120 0.000 0.000 0.258 16 V C 1.819 178.034 176.094 0.202 0.000 1.092 16 V CA 1.546 63.991 62.300 0.242 0.000 1.110 16 V CB -0.363 31.551 31.823 0.152 0.000 0.685 16 V HN 0.546 nan 8.190 nan 0.000 0.481 17 D N -0.342 120.112 120.400 0.091 0.000 2.219 17 D HA -0.120 4.520 4.640 0.000 0.000 0.205 17 D C 2.157 178.434 176.300 -0.039 0.000 0.970 17 D CA 0.687 54.709 54.000 0.036 0.000 0.851 17 D CB 0.034 40.845 40.800 0.018 0.000 0.943 17 D HN 0.451 nan 8.370 nan 0.000 0.488 18 E N 0.144 120.247 120.200 -0.161 0.000 2.204 18 E HA -0.150 4.200 4.350 0.000 0.000 0.195 18 E C 1.270 177.567 176.600 -0.505 0.000 0.990 18 E CA 0.765 56.922 56.400 -0.405 0.000 0.821 18 E CB -0.140 29.161 29.700 -0.665 0.000 0.750 18 E HN 0.568 nan 8.360 nan 0.000 0.477 19 Y N 0.225 120.533 120.300 0.014 0.000 2.458 19 Y HA 0.147 4.697 4.550 -0.000 0.000 0.256 19 Y C 0.825 176.731 175.900 0.011 0.000 1.159 19 Y CA -0.644 57.462 58.100 0.010 0.000 1.261 19 Y CB 0.296 38.762 38.460 0.010 0.000 1.119 19 Y HN -0.182 nan 8.280 nan 0.000 0.524 20 D N 2.156 122.615 120.400 0.099 0.000 2.450 20 D HA -0.085 4.555 4.640 0.000 0.000 0.247 20 D C -0.035 176.295 176.300 0.050 0.000 1.162 20 D CA 0.365 54.409 54.000 0.074 0.000 0.879 20 D CB 0.793 41.624 40.800 0.052 0.000 1.163 20 D HN 0.149 nan 8.370 nan 0.000 0.472 21 E N 3.844 124.074 120.200 0.050 0.000 2.148 21 E HA 0.086 4.436 4.350 0.000 0.000 0.308 21 E C -0.076 176.542 176.600 0.029 0.000 1.278 21 E CA 0.015 56.435 56.400 0.034 0.000 1.368 21 E CB -0.118 29.601 29.700 0.032 0.000 1.229 21 E HN 0.425 nan 8.360 nan 0.000 0.494 22 N N 0.428 119.147 118.700 0.032 0.000 1.842 22 N HA -0.052 4.688 4.740 0.000 0.000 0.226 22 N C -0.085 175.460 175.510 0.058 0.000 1.431 22 N CA -0.127 52.948 53.050 0.042 0.000 0.722 22 N CB 0.720 39.231 38.487 0.040 0.000 1.040 22 N HN 0.109 nan 8.380 nan 0.000 0.534 23 K N 1.496 121.922 120.400 0.043 0.000 2.383 23 K HA 0.054 4.374 4.320 0.000 0.000 0.286 23 K C -0.288 176.357 176.600 0.076 0.000 1.051 23 K CA -0.311 56.010 56.287 0.057 0.000 0.974 23 K CB 0.273 32.781 32.500 0.014 0.000 0.968 23 K HN -0.158 nan 8.250 nan 0.000 0.475 24 F N 4.696 124.637 119.950 -0.016 0.000 2.629 24 F HA 0.002 4.529 4.527 0.000 0.000 0.377 24 F C -0.636 175.153 175.800 -0.017 0.000 1.101 24 F CA 0.426 58.417 58.000 -0.014 0.000 1.301 24 F CB 0.529 39.521 39.000 -0.015 0.000 1.062 24 F HN 0.165 nan 8.300 nan 0.000 0.583 25 V N 6.151 125.496 119.914 -0.948 0.000 2.524 25 V HA 0.178 4.298 4.120 0.000 0.000 0.297 25 V C -0.540 175.042 176.094 -0.854 0.000 1.035 25 V CA -1.238 60.675 62.300 -0.644 0.000 0.867 25 V CB 1.478 33.105 31.823 -0.326 0.000 1.004 25 V HN 0.639 nan 8.190 nan 0.000 0.426 26 D N 2.877 122.952 120.400 -0.542 0.000 2.399 26 D HA 0.202 4.842 4.640 0.000 0.000 0.241 26 D C 0.151 176.339 176.300 -0.187 0.000 1.133 26 D CA 0.154 53.988 54.000 -0.278 0.000 0.890 26 D CB 1.771 42.553 40.800 -0.029 0.000 1.201 26 D HN 0.554 nan 8.370 nan 0.000 0.432 52 T N 1.590 116.253 114.554 0.182 0.000 2.803 52 T HA -0.025 4.325 4.350 0.000 0.000 0.269 52 T C 1.689 176.499 174.700 0.184 0.000 1.052 52 T CA 1.893 64.169 62.100 0.294 0.000 1.136 52 T CB -0.174 68.811 68.868 0.194 0.000 0.864 52 T HN 0.476 nan 8.240 nan 0.000 0.467 53 A N 1.177 124.062 122.820 0.109 0.000 1.968 53 A HA 0.314 4.634 4.320 0.000 0.000 0.217 53 A C 2.625 180.253 177.584 0.072 0.000 1.169 53 A CA 1.453 53.533 52.037 0.072 0.000 0.638 53 A CB -0.890 18.135 19.000 0.041 0.000 0.812 53 A HN 0.489 nan 8.150 nan 0.000 0.446 54 A N -0.371 122.503 122.820 0.090 0.000 1.933 54 A HA -0.030 4.290 4.320 0.000 0.000 0.218 54 A C 2.097 179.728 177.584 0.080 0.000 1.175 54 A CA 1.733 53.816 52.037 0.077 0.000 0.628 54 A CB -0.532 18.520 19.000 0.088 0.000 0.814 54 A HN 0.584 nan 8.150 nan 0.000 0.444 55 L N 0.121 121.431 121.223 0.145 0.000 1.988 55 L HA -0.183 4.157 4.340 0.000 0.000 0.207 55 L C 2.573 179.455 176.870 0.021 0.000 1.071 55 L CA 2.404 57.280 54.840 0.061 0.000 0.744 55 L CB -0.936 41.179 42.059 0.094 0.000 0.893 55 L HN 0.528 nan 8.230 nan 0.000 0.433 56 Q N -0.397 119.434 119.800 0.052 0.000 2.197 56 Q HA -0.216 4.124 4.340 0.000 0.000 0.207 56 Q C 2.119 178.130 176.000 0.017 0.000 0.984 56 Q CA 1.562 57.386 55.803 0.036 0.000 0.869 56 Q CB -0.535 28.231 28.738 0.045 0.000 0.906 56 Q HN 0.683 nan 8.270 nan 0.000 0.426 57 A N 1.541 124.370 122.820 0.015 0.000 1.855 57 A HA -0.028 4.292 4.320 0.000 0.000 0.215 57 A C 2.395 179.964 177.584 -0.025 0.000 1.191 57 A CA 1.538 53.575 52.037 -0.001 0.000 0.613 57 A CB -0.735 18.266 19.000 0.003 0.000 0.829 57 A HN 0.389 nan 8.150 nan 0.000 0.442 58 A N -0.342 122.447 122.820 -0.051 0.000 1.930 58 A HA 0.045 4.365 4.320 0.000 0.000 0.217 58 A C 1.977 179.490 177.584 -0.118 0.000 1.175 58 A CA 1.285 53.256 52.037 -0.110 0.000 0.627 58 A CB -0.591 18.307 19.000 -0.170 0.000 0.815 58 A HN 0.460 nan 8.150 nan 0.000 0.443 59 L N -0.463 120.719 121.223 -0.069 0.000 2.622 59 L HA -0.018 4.322 4.340 0.000 0.000 0.233 59 L C 1.289 178.177 176.870 0.030 0.000 1.156 59 L CA 0.312 55.149 54.840 -0.006 0.000 0.866 59 L CB -0.444 41.628 42.059 0.020 0.000 0.980 59 L HN 0.333 nan 8.230 nan 0.000 0.448 60 K N 0.831 121.235 120.400 0.007 0.000 2.168 60 K HA 0.003 4.323 4.320 0.000 0.000 0.258 60 K C 0.243 176.859 176.600 0.027 0.000 1.010 60 K CA -0.481 55.816 56.287 0.018 0.000 0.929 60 K CB 0.409 32.913 32.500 0.007 0.000 0.998 60 K HN 0.010 nan 8.250 nan 0.000 0.479 61 N N 2.664 121.381 118.700 0.030 0.000 2.777 61 N HA -0.142 4.598 4.740 0.000 0.000 0.290 61 N C -2.335 173.205 175.510 0.051 0.000 1.040 61 N CA 0.495 53.565 53.050 0.033 0.000 0.819 61 N CB -0.718 37.781 38.487 0.020 0.000 0.952 61 N HN 0.500 nan 8.380 nan 0.000 0.584 62 P HA 0.412 nan 4.420 nan 0.000 0.286 62 P C -1.925 175.419 177.300 0.073 0.000 1.261 62 P CA -0.941 62.233 63.100 0.122 0.000 0.821 62 P CB 0.486 32.299 31.700 0.188 0.000 1.013 69 Q N 1.349 121.157 119.800 0.014 0.000 2.508 69 Q HA 0.331 4.671 4.340 0.000 0.000 0.214 69 Q C 1.939 177.952 176.000 0.020 0.000 0.979 69 Q CA 2.160 57.974 55.803 0.018 0.000 0.911 69 Q CB -0.927 27.821 28.738 0.017 0.000 0.969 69 Q HN 1.626 nan 8.270 nan 0.000 0.504 70 A N -0.322 122.508 122.820 0.016 0.000 1.855 70 A HA 0.090 4.410 4.320 0.000 0.000 0.213 70 A C 2.462 180.056 177.584 0.017 0.000 1.195 70 A CA 1.450 53.496 52.037 0.015 0.000 0.610 70 A CB -0.610 18.396 19.000 0.010 0.000 0.837 70 A HN 0.877 nan 8.150 nan 0.000 0.444 71 V N 0.374 120.299 119.914 0.017 0.000 2.515 71 V HA -0.124 3.996 4.120 0.000 0.000 0.250 71 V C 2.831 178.945 176.094 0.033 0.000 1.058 71 V CA 3.044 65.356 62.300 0.020 0.000 1.064 71 V CB -0.787 31.046 31.823 0.018 0.000 0.675 71 V HN 0.686 nan 8.190 nan 0.000 0.461 72 K N -0.139 120.284 120.400 0.039 0.000 2.001 72 K HA -0.167 4.153 4.320 0.000 0.000 0.208 72 K C 1.974 178.619 176.600 0.076 0.000 1.048 72 K CA 2.368 58.692 56.287 0.062 0.000 0.932 72 K CB -1.981 30.546 32.500 0.045 0.000 0.715 72 K HN 0.777 nan 8.250 nan 0.000 0.437 73 D N 0.125 120.555 120.400 0.051 0.000 2.117 73 D HA -0.108 4.532 4.640 0.000 0.000 0.197 73 D C 2.468 178.784 176.300 0.026 0.000 0.987 73 D CA 2.820 56.846 54.000 0.044 0.000 0.829 73 D CB -0.802 40.016 40.800 0.029 0.000 0.961 73 D HN 0.671 nan 8.370 nan 0.000 0.460 74 R N 0.205 120.715 120.500 0.017 0.000 2.105 74 R HA 0.316 4.656 4.340 0.000 0.000 0.239 74 R C 2.832 179.123 176.300 -0.014 0.000 1.135 74 R CA 2.137 58.237 56.100 -0.000 0.000 0.967 74 R CB -1.336 28.964 30.300 0.001 0.000 0.861 74 R HN 0.810 nan 8.270 nan 0.000 0.442 75 A N 0.414 123.238 122.820 0.007 0.000 1.855 75 A HA 0.170 4.490 4.320 0.000 0.000 0.215 75 A C 2.872 180.396 177.584 -0.100 0.000 1.191 75 A CA 1.600 53.629 52.037 -0.013 0.000 0.613 75 A CB -1.140 17.907 19.000 0.080 0.000 0.829 75 A HN 0.698 nan 8.150 nan 0.000 0.442 76 G N -0.815 108.001 108.800 0.026 0.000 2.448 76 G HA2 -0.088 3.872 3.960 0.000 0.000 0.219 76 G HA3 -0.088 3.872 3.960 0.000 0.000 0.219 76 G C 1.699 176.530 174.900 -0.116 0.000 1.127 76 G CA 1.310 46.404 45.100 -0.010 0.000 0.766 76 G HN 0.491 nan 8.290 nan 0.000 0.552 77 S N 0.475 116.130 115.700 -0.075 0.000 2.387 77 S HA 0.010 4.480 4.470 0.000 0.000 0.226 77 S C 2.228 176.759 174.600 -0.114 0.000 1.026 77 S CA 0.659 58.813 58.200 -0.076 0.000 0.972 77 S CB -0.147 63.028 63.200 -0.042 0.000 0.814 77 S HN 0.420 nan 8.310 nan 0.000 0.477 78 I N 1.275 121.765 120.570 -0.134 0.000 2.315 78 I HA -0.105 4.065 4.170 0.000 0.000 0.248 78 I C 1.988 177.986 176.117 -0.198 0.000 1.117 78 I CA 0.883 62.100 61.300 -0.138 0.000 1.404 78 I CB -0.457 37.466 38.000 -0.128 0.000 1.071 78 I HN 0.151 nan 8.210 nan 0.000 0.419 79 V N 0.442 120.167 119.914 -0.316 0.000 2.488 79 V HA -0.172 3.948 4.120 0.000 0.000 0.246 79 V C 2.281 178.165 176.094 -0.349 0.000 1.046 79 V CA 0.984 63.035 62.300 -0.415 0.000 1.053 79 V CB -0.376 30.982 31.823 -0.776 0.000 0.679 79 V HN 0.317 nan 8.190 nan 0.000 0.458 80 L N 0.842 121.903 121.223 -0.271 0.000 2.093 80 L HA -0.111 4.229 4.340 0.000 0.000 0.208 80 L C 2.387 179.154 176.870 -0.171 0.000 1.085 80 L CA 2.086 56.798 54.840 -0.213 0.000 0.755 80 L CB -0.855 41.126 42.059 -0.131 0.000 0.904 80 L HN 0.310 nan 8.230 nan 0.000 0.435 81 K N -1.179 119.140 120.400 -0.134 0.000 2.057 81 K HA -0.135 4.185 4.320 0.000 0.000 0.207 81 K C 1.773 178.333 176.600 -0.066 0.000 1.049 81 K CA 1.877 58.114 56.287 -0.084 0.000 0.931 81 K CB -0.055 32.404 32.500 -0.069 0.000 0.714 81 K HN 0.288 nan 8.250 nan 0.000 0.440 82 V N 1.527 121.383 119.914 -0.097 0.000 2.488 82 V HA -0.183 3.937 4.120 0.000 0.000 0.246 82 V C 2.250 178.358 176.094 0.023 0.000 1.046 82 V CA 1.295 63.585 62.300 -0.016 0.000 1.053 82 V CB -0.333 31.467 31.823 -0.037 0.000 0.679 82 V HN 0.295 nan 8.190 nan 0.000 0.458 83 L N -0.685 120.362 121.223 -0.294 0.000 2.056 83 L HA -0.149 4.191 4.340 0.000 0.000 0.207 83 L C 2.394 179.201 176.870 -0.105 0.000 1.078 83 L CA 1.313 55.772 54.840 -0.635 0.000 0.749 83 L CB -0.554 40.842 42.059 -1.105 0.000 0.901 83 L HN 0.247 nan 8.230 nan 0.000 0.433 84 I N -0.400 120.138 120.570 -0.053 0.000 2.493 84 I HA -0.199 3.971 4.170 0.000 0.000 0.254 84 I C 2.102 178.304 176.117 0.142 0.000 1.160 84 I CA 1.200 62.537 61.300 0.062 0.000 1.445 84 I CB -0.387 37.618 38.000 0.009 0.000 1.086 84 I HN 0.045 nan 8.210 nan 0.000 0.433 85 S N -0.094 115.693 115.700 0.146 0.000 2.754 85 S HA 0.173 4.643 4.470 0.000 0.000 0.223 85 S C 0.280 174.978 174.600 0.163 0.000 0.951 85 S CA -0.046 58.227 58.200 0.122 0.000 0.954 85 S CB -0.574 62.661 63.200 0.057 0.000 0.780 85 S HN 0.090 nan 8.310 nan 0.000 0.509 86 F N 1.726 121.768 119.950 0.153 0.000 2.483 86 F HA 0.515 5.042 4.527 0.000 0.000 0.329 86 F C 0.353 176.242 175.800 0.147 0.000 1.064 86 F CA -1.094 57.033 58.000 0.211 0.000 0.986 86 F CB 1.002 40.284 39.000 0.469 0.000 1.218 86 F HN -0.238 nan 8.300 nan 0.000 0.484 87 K N 0.943 121.475 120.400 0.219 0.000 2.098 87 K HA 0.506 4.826 4.320 0.000 0.000 0.261 87 K C 0.449 177.132 176.600 0.138 0.000 0.987 87 K CA -0.187 56.175 56.287 0.126 0.000 0.916 87 K CB 0.936 33.459 32.500 0.039 0.000 1.039 87 K HN 0.570 nan 8.250 nan 0.000 0.455 88 A N 1.838 124.700 122.820 0.070 0.000 2.248 88 A HA -0.100 4.220 4.320 0.000 0.000 0.210 88 A C 0.566 178.141 177.584 -0.016 0.000 1.174 88 A CA 1.158 53.205 52.037 0.015 0.000 0.750 88 A CB -0.420 18.587 19.000 0.012 0.000 0.780 88 A HN 0.665 nan 8.150 nan 0.000 0.478 89 N N -0.819 117.889 118.700 0.012 0.000 2.181 89 N HA 0.028 4.768 4.740 0.000 0.000 0.207 89 N C -0.368 175.154 175.510 0.019 0.000 1.182 89 N CA 0.315 53.364 53.050 -0.002 0.000 0.893 89 N CB 0.452 38.940 38.487 0.001 0.000 1.032 89 N HN 0.337 nan 8.380 nan 0.000 0.513 90 D N 0.253 120.705 120.400 0.086 0.000 2.363 90 D HA 0.272 4.912 4.640 0.000 0.000 0.214 90 D C 1.694 178.162 176.300 0.280 0.000 1.093 90 D CA -0.054 54.055 54.000 0.181 0.000 0.837 90 D CB 0.680 41.571 40.800 0.151 0.000 0.948 90 D HN 0.194 nan 8.370 nan 0.000 0.507 91 I N 0.242 120.791 120.570 -0.034 0.000 2.270 91 I HA -0.119 4.051 4.170 0.000 0.000 0.239 91 I C 2.304 178.185 176.117 -0.393 0.000 1.080 91 I CA 0.705 61.684 61.300 -0.535 0.000 1.383 91 I CB -0.087 37.337 38.000 -0.960 0.000 1.097 91 I HN -0.041 nan 8.210 nan 0.000 0.420 92 E N 1.632 121.677 120.200 -0.258 0.000 2.219 92 E HA -0.307 4.043 4.350 0.000 0.000 0.198 92 E C 2.136 178.686 176.600 -0.084 0.000 0.998 92 E CA 1.471 57.774 56.400 -0.162 0.000 0.818 92 E CB 0.031 29.665 29.700 -0.109 0.000 0.741 92 E HN 0.300 nan 8.360 nan 0.000 0.477 93 K N -0.588 119.789 120.400 -0.037 0.000 2.186 93 K HA -0.005 4.315 4.320 0.000 0.000 0.202 93 K C 1.877 178.506 176.600 0.048 0.000 1.052 93 K CA 0.853 57.151 56.287 0.018 0.000 0.965 93 K CB 0.009 32.539 32.500 0.050 0.000 0.746 93 K HN 0.153 nan 8.250 nan 0.000 0.457 94 A N 0.497 123.357 122.820 0.066 0.000 1.935 94 A HA 0.010 4.330 4.320 0.000 0.000 0.214 94 A C 2.095 179.712 177.584 0.056 0.000 1.178 94 A CA 0.695 52.801 52.037 0.114 0.000 0.640 94 A CB -0.266 18.855 19.000 0.203 0.000 0.825 94 A HN 0.116 nan 8.150 nan 0.000 0.447 95 V N 0.249 120.149 119.914 -0.023 0.000 2.295 95 V HA -0.298 3.822 4.120 0.000 0.000 0.246 95 V C 2.438 178.535 176.094 0.004 0.000 1.049 95 V CA 2.177 64.474 62.300 -0.005 0.000 1.024 95 V CB -0.904 30.864 31.823 -0.091 0.000 0.648 95 V HN 0.629 nan 8.190 nan 0.000 0.447 96 Q N 0.248 120.041 119.800 -0.012 0.000 2.500 96 Q HA -0.091 4.249 4.340 0.000 0.000 0.213 96 Q C 1.913 177.922 176.000 0.014 0.000 0.974 96 Q CA 1.252 57.054 55.803 -0.002 0.000 0.918 96 Q CB -0.121 28.611 28.738 -0.010 0.000 0.980 96 Q HN 0.777 nan 8.270 nan 0.000 0.505 97 S N -0.899 114.818 115.700 0.028 0.000 2.597 97 S HA 0.232 4.703 4.470 0.000 0.000 0.224 97 S C 0.271 174.893 174.600 0.037 0.000 0.955 97 S CA -0.410 57.812 58.200 0.036 0.000 0.933 97 S CB 0.159 63.389 63.200 0.051 0.000 0.788 97 S HN 0.097 nan 8.310 nan 0.000 0.488 98 L N 2.459 123.703 121.223 0.035 0.000 2.334 98 L HA 0.530 4.870 4.340 0.000 0.000 0.273 98 L C -0.314 176.571 176.870 0.026 0.000 1.013 98 L CA -1.111 53.749 54.840 0.035 0.000 0.816 98 L CB 1.371 43.456 42.059 0.044 0.000 1.278 98 L HN 0.268 nan 8.230 nan 0.000 0.431 99 D N 1.596 122.010 120.400 0.024 0.000 2.354 99 D HA 0.075 4.715 4.640 0.000 0.000 0.247 99 D C 0.512 176.823 176.300 0.018 0.000 1.138 99 D CA -0.551 53.460 54.000 0.018 0.000 0.958 99 D CB 1.033 41.844 40.800 0.017 0.000 1.144 99 D HN 0.220 nan 8.370 nan 0.000 0.458 100 K N 0.852 121.260 120.400 0.013 0.000 2.089 100 K HA -0.162 4.158 4.320 0.000 0.000 0.210 100 K C 1.505 178.112 176.600 0.013 0.000 1.048 100 K CA 1.088 57.382 56.287 0.012 0.000 0.926 100 K CB -0.610 31.895 32.500 0.008 0.000 0.714 100 K HN 0.495 nan 8.250 nan 0.000 0.448 101 N N 0.329 119.037 118.700 0.013 0.000 2.166 101 N HA -0.118 4.622 4.740 0.000 0.000 0.186 101 N C 1.927 177.449 175.510 0.021 0.000 1.019 101 N CA 1.435 54.493 53.050 0.013 0.000 0.856 101 N CB -0.384 38.111 38.487 0.012 0.000 0.993 101 N HN 0.379 nan 8.380 nan 0.000 0.426 102 G N 1.284 110.100 108.800 0.027 0.000 2.433 102 G HA2 -0.166 3.794 3.960 0.000 0.000 0.216 102 G HA3 -0.166 3.794 3.960 0.000 0.000 0.216 102 G C 1.766 176.691 174.900 0.043 0.000 1.186 102 G CA 0.776 45.898 45.100 0.038 0.000 0.779 102 G HN 0.169 nan 8.290 nan 0.000 0.543 103 V N 1.554 121.490 119.914 0.036 0.000 2.324 103 V HA -0.207 3.913 4.120 0.000 0.000 0.250 103 V C 2.586 178.701 176.094 0.035 0.000 1.060 103 V CA 2.273 64.596 62.300 0.038 0.000 1.042 103 V CB -0.541 31.297 31.823 0.025 0.000 0.650 103 V HN 0.251 nan 8.190 nan 0.000 0.450 104 D N -0.204 120.209 120.400 0.022 0.000 2.104 104 D HA -0.173 4.467 4.640 0.000 0.000 0.194 104 D C 1.944 178.250 176.300 0.009 0.000 0.994 104 D CA 1.301 55.308 54.000 0.012 0.000 0.830 104 D CB -0.394 40.405 40.800 -0.001 0.000 0.959 104 D HN 0.355 nan 8.370 nan 0.000 0.452 105 L N 0.420 121.655 121.223 0.019 0.000 2.017 105 L HA -0.117 4.223 4.340 0.000 0.000 0.208 105 L C 2.116 179.036 176.870 0.082 0.000 1.073 105 L CA 1.268 56.121 54.840 0.022 0.000 0.745 105 L CB -0.688 41.416 42.059 0.075 0.000 0.894 105 L HN 0.051 nan 8.230 nan 0.000 0.432 106 L N -1.003 120.285 121.223 0.109 0.000 2.079 106 L HA -0.230 4.110 4.340 0.000 0.000 0.210 106 L C 2.383 179.315 176.870 0.102 0.000 1.081 106 L CA 2.219 57.131 54.840 0.119 0.000 0.752 106 L CB -0.638 41.472 42.059 0.086 0.000 0.896 106 L HN 0.435 nan 8.230 nan 0.000 0.433 107 M N -0.741 118.909 119.600 0.084 0.000 2.229 107 M HA -0.143 4.337 4.480 0.000 0.000 0.264 107 M C 2.100 178.518 176.300 0.196 0.000 1.063 107 M CA 1.649 57.030 55.300 0.136 0.000 1.114 107 M CB -0.321 32.351 32.600 0.120 0.000 1.387 107 M HN 0.151 nan 8.290 nan 0.000 0.420 108 K N -1.616 118.809 120.400 0.041 0.000 2.148 108 K HA -0.140 4.180 4.320 0.000 0.000 0.204 108 K C 1.850 178.393 176.600 -0.095 0.000 1.050 108 K CA 1.453 57.706 56.287 -0.058 0.000 0.942 108 K CB -0.218 32.148 32.500 -0.222 0.000 0.724 108 K HN 0.414 nan 8.250 nan 0.000 0.446 109 Y N 0.738 121.048 120.300 0.016 0.000 2.286 109 Y HA -0.069 4.481 4.550 0.000 0.000 0.293 109 Y C 2.131 177.970 175.900 -0.103 0.000 1.124 109 Y CA 0.508 58.578 58.100 -0.048 0.000 1.178 109 Y CB 0.082 38.482 38.460 -0.100 0.000 1.010 109 Y HN -0.043 nan 8.280 nan 0.000 0.536 110 I N -1.095 119.490 120.570 0.026 0.000 2.179 110 I HA -0.374 3.796 4.170 0.000 0.000 0.242 110 I C 1.792 177.694 176.117 -0.358 0.000 1.088 110 I CA 1.643 62.817 61.300 -0.210 0.000 1.357 110 I CB -0.527 37.370 38.000 -0.171 0.000 1.051 110 I HN 0.230 nan 8.210 nan 0.000 0.409 111 Y N 0.944 121.203 120.300 -0.068 0.000 2.207 111 Y HA -0.279 4.271 4.550 0.000 0.000 0.287 111 Y C 2.663 178.605 175.900 0.071 0.000 1.156 111 Y CA 1.626 59.786 58.100 0.100 0.000 1.182 111 Y CB -0.346 38.208 38.460 0.157 0.000 0.979 111 Y HN 0.060 nan 8.280 nan 0.000 0.521 112 K N -0.066 120.422 120.400 0.148 0.000 2.057 112 K HA -0.163 4.157 4.320 0.000 0.000 0.207 112 K C 2.373 179.013 176.600 0.066 0.000 1.049 112 K CA 1.242 57.596 56.287 0.111 0.000 0.931 112 K CB -0.651 31.913 32.500 0.106 0.000 0.714 112 K HN 0.433 nan 8.250 nan 0.000 0.440 113 G N 0.536 109.311 108.800 -0.041 0.000 2.469 113 G HA2 -0.255 3.705 3.960 0.000 0.000 0.219 113 G HA3 -0.255 3.705 3.960 0.000 0.000 0.219 113 G C 1.364 176.262 174.900 -0.004 0.000 1.150 113 G CA 0.750 45.793 45.100 -0.095 0.000 0.763 113 G HN 0.331 nan 8.290 nan 0.000 0.561 114 F N 0.836 120.791 119.950 0.008 0.000 2.250 114 F HA -0.063 4.464 4.527 0.000 0.000 0.301 114 F C 2.657 178.467 175.800 0.015 0.000 1.077 114 F CA 0.905 58.901 58.000 -0.006 0.000 1.348 114 F CB 0.102 39.080 39.000 -0.037 0.000 1.040 114 F HN 0.235 nan 8.300 nan 0.000 0.509 115 E N -0.720 119.608 120.200 0.214 0.000 2.502 115 E HA -0.002 4.348 4.350 0.000 0.000 0.194 115 E C 0.055 176.710 176.600 0.092 0.000 1.062 115 E CA 0.169 56.649 56.400 0.134 0.000 0.867 115 E CB 0.151 29.919 29.700 0.113 0.000 0.888 115 E HN 0.052 nan 8.360 nan 0.000 0.510 116 S N 1.837 117.591 115.700 0.089 0.000 2.216 116 S HA 0.263 4.733 4.470 0.000 0.000 0.156 116 S C -2.462 172.174 174.600 0.060 0.000 1.665 116 S CA -0.990 57.245 58.200 0.059 0.000 1.262 116 S CB 1.057 64.282 63.200 0.040 0.000 1.207 116 S HN 0.027 nan 8.310 nan 0.000 0.427 117 P HA 0.545 nan 4.420 nan 0.000 0.274 117 P C -0.707 176.619 177.300 0.044 0.000 1.246 117 P CA -0.214 62.925 63.100 0.066 0.000 0.795 117 P CB 0.647 32.385 31.700 0.062 0.000 1.006 118 S N -0.091 115.634 115.700 0.041 0.000 2.585 118 S HA 0.247 4.717 4.470 0.000 0.000 0.335 118 S C -0.954 173.665 174.600 0.031 0.000 0.747 118 S CA -1.023 57.195 58.200 0.030 0.000 0.747 118 S CB -0.738 62.476 63.200 0.023 0.000 1.052 118 S HN 0.599 nan 8.310 nan 0.000 0.522 119 D N 2.501 122.919 120.400 0.030 0.000 3.856 119 D HA -0.176 4.464 4.640 0.000 0.000 0.276 119 D C 0.262 176.587 176.300 0.041 0.000 2.073 119 D CA 0.535 54.554 54.000 0.031 0.000 1.163 119 D CB -0.933 39.883 40.800 0.028 0.000 0.937 119 D HN 0.649 nan 8.370 nan 0.000 1.140 120 N N 0.348 119.074 118.700 0.043 0.000 2.609 120 N HA -0.086 4.654 4.740 0.000 0.000 0.190 120 N C 1.697 177.249 175.510 0.070 0.000 1.157 120 N CA 1.107 54.191 53.050 0.055 0.000 0.918 120 N CB -0.230 38.290 38.487 0.055 0.000 0.978 120 N HN 0.474 nan 8.380 nan 0.000 0.448 121 S N -0.333 115.403 115.700 0.060 0.000 2.420 121 S HA -0.113 4.357 4.470 0.000 0.000 0.237 121 S C 2.049 176.698 174.600 0.082 0.000 1.023 121 S CA 1.250 59.484 58.200 0.057 0.000 0.991 121 S CB -0.209 63.010 63.200 0.033 0.000 0.792 121 S HN 0.122 nan 8.310 nan 0.000 0.488 122 S N 0.985 116.748 115.700 0.105 0.000 2.439 122 S HA 0.408 4.878 4.470 0.000 0.000 0.224 122 S C 2.187 176.888 174.600 0.169 0.000 1.029 122 S CA 0.529 58.829 58.200 0.168 0.000 0.946 122 S CB -0.430 62.860 63.200 0.151 0.000 0.797 122 S HN 0.773 nan 8.310 nan 0.000 0.504 123 A N 0.418 123.308 122.820 0.117 0.000 1.968 123 A HA 0.043 4.363 4.320 0.000 0.000 0.217 123 A C 2.210 179.869 177.584 0.124 0.000 1.169 123 A CA 1.179 53.278 52.037 0.102 0.000 0.638 123 A CB -0.657 18.386 19.000 0.072 0.000 0.812 123 A HN 0.367 nan 8.150 nan 0.000 0.446 124 V N -0.266 119.734 119.914 0.144 0.000 2.346 124 V HA -0.093 4.027 4.120 0.000 0.000 0.244 124 V C 2.288 178.556 176.094 0.290 0.000 1.037 124 V CA 1.570 63.989 62.300 0.199 0.000 1.029 124 V CB -0.345 31.609 31.823 0.219 0.000 0.663 124 V HN 0.565 nan 8.190 nan 0.000 0.454 125 L N -0.367 120.986 121.223 0.215 0.000 2.043 125 L HA -0.219 4.121 4.340 0.000 0.000 0.212 125 L C 2.408 179.403 176.870 0.208 0.000 1.075 125 L CA 1.869 56.790 54.840 0.134 0.000 0.752 125 L CB -0.399 41.582 42.059 -0.131 0.000 0.891 125 L HN 0.352 nan 8.230 nan 0.000 0.432 126 L N -0.869 120.517 121.223 0.273 0.000 2.353 126 L HA -0.195 4.145 4.340 0.000 0.000 0.220 126 L C 2.563 179.550 176.870 0.196 0.000 1.133 126 L CA 0.552 55.564 54.840 0.286 0.000 0.798 126 L CB -0.307 41.868 42.059 0.194 0.000 0.922 126 L HN 0.386 nan 8.230 nan 0.000 0.445 127 Q N -1.517 118.367 119.800 0.141 0.000 2.204 127 Q HA -0.116 4.224 4.340 0.000 0.000 0.198 127 Q C 1.954 177.908 176.000 -0.077 0.000 0.946 127 Q CA 1.184 56.993 55.803 0.010 0.000 0.859 127 Q CB -0.342 28.366 28.738 -0.050 0.000 0.946 127 Q HN 0.508 nan 8.270 nan 0.000 0.474 128 W N 0.812 122.104 121.300 -0.012 0.000 2.374 128 W HA -0.127 4.533 4.660 -0.000 0.000 0.288 128 W C 2.354 178.843 176.519 -0.050 0.000 1.218 128 W CA 1.157 58.459 57.345 -0.071 0.000 1.245 128 W CB -0.326 29.057 29.460 -0.129 0.000 1.126 128 W HN 0.381 nan 8.180 nan 0.000 0.545 129 H N 0.375 119.518 119.070 0.123 0.000 2.357 129 H HA -0.152 4.404 4.556 0.000 0.000 0.301 129 H C 1.975 177.337 175.328 0.057 0.000 1.082 129 H CA 2.026 58.122 56.048 0.081 0.000 1.342 129 H CB -0.209 29.625 29.762 0.120 0.000 1.389 129 H HN 0.238 nan 8.280 nan 0.000 0.511 130 E N 0.336 120.627 120.200 0.151 0.000 2.085 130 E HA -0.195 4.155 4.350 0.000 0.000 0.194 130 E C 1.949 178.533 176.600 -0.025 0.000 0.994 130 E CA 1.312 57.754 56.400 0.071 0.000 0.801 130 E CB 0.221 29.944 29.700 0.038 0.000 0.743 130 E HN 0.183 nan 8.360 nan 0.000 0.453 131 K N 0.241 120.587 120.400 -0.090 0.000 2.044 131 K HA 0.048 4.368 4.320 0.000 0.000 0.204 131 K C 1.820 178.367 176.600 -0.088 0.000 1.049 131 K CA 1.170 57.380 56.287 -0.128 0.000 0.945 131 K CB -0.473 31.870 32.500 -0.263 0.000 0.724 131 K HN 0.175 nan 8.250 nan 0.000 0.440 132 A N 0.464 123.244 122.820 -0.066 0.000 2.024 132 A HA -0.137 4.183 4.320 0.000 0.000 0.220 132 A C 2.041 179.579 177.584 -0.077 0.000 1.164 132 A CA 1.302 53.316 52.037 -0.037 0.000 0.643 132 A CB -0.467 18.533 19.000 0.001 0.000 0.806 132 A HN 0.239 nan 8.150 nan 0.000 0.451 133 L N -0.828 120.323 121.223 -0.120 0.000 2.102 133 L HA 0.180 4.520 4.340 0.000 0.000 0.202 133 L C 2.611 179.462 176.870 -0.032 0.000 1.076 133 L CA 1.848 56.633 54.840 -0.091 0.000 0.761 133 L CB -0.661 41.347 42.059 -0.084 0.000 0.921 133 L HN 0.271 nan 8.230 nan 0.000 0.444 134 A N -0.724 122.079 122.820 -0.028 0.000 2.070 134 A HA 0.003 4.323 4.320 0.000 0.000 0.220 134 A C 2.271 179.845 177.584 -0.017 0.000 1.159 134 A CA 1.598 53.625 52.037 -0.017 0.000 0.656 134 A CB -0.786 18.201 19.000 -0.022 0.000 0.800 134 A HN 0.549 nan 8.150 nan 0.000 0.453 135 A N -1.223 121.584 122.820 -0.022 0.000 1.924 135 A HA 0.386 4.706 4.320 0.000 0.000 0.211 135 A C 2.204 179.784 177.584 -0.007 0.000 1.198 135 A CA 1.243 53.271 52.037 -0.014 0.000 0.657 135 A CB -0.776 18.215 19.000 -0.015 0.000 0.852 135 A HN 0.651 nan 8.150 nan 0.000 0.454 136 G N -1.173 107.622 108.800 -0.009 0.000 2.838 136 G HA2 0.438 4.398 3.960 0.000 0.000 0.210 136 G HA3 0.438 4.398 3.960 0.000 0.000 0.210 136 G C 0.960 175.860 174.900 0.001 0.000 1.153 136 G CA 0.663 45.761 45.100 -0.002 0.000 0.778 136 G HN 1.617 nan 8.290 nan 0.000 0.539 137 G N -1.004 107.796 108.800 0.000 0.000 2.860 137 G HA2 -0.127 3.833 3.960 0.000 0.000 0.553 137 G HA3 -0.127 3.833 3.960 0.000 0.000 0.553 137 G C 0.892 175.803 174.900 0.018 0.000 1.439 137 G CA -0.091 45.014 45.100 0.009 0.000 0.879 137 G HN 0.892 nan 8.290 nan 0.000 0.545 138 V N 1.380 121.312 119.914 0.029 0.000 2.688 138 V HA 0.053 4.173 4.120 0.000 0.000 0.256 138 V C 2.713 178.824 176.094 0.028 0.000 1.084 138 V CA 3.234 65.561 62.300 0.044 0.000 1.103 138 V CB -0.883 30.966 31.823 0.045 0.000 0.688 138 V HN 1.872 nan 8.190 nan 0.000 0.480 139 G N -0.244 108.565 108.800 0.014 0.000 2.448 139 G HA2 -0.252 3.708 3.960 0.000 0.000 0.219 139 G HA3 -0.252 3.708 3.960 0.000 0.000 0.219 139 G C 1.745 176.644 174.900 -0.002 0.000 1.127 139 G CA 1.160 46.262 45.100 0.003 0.000 0.766 139 G HN 0.738 nan 8.290 nan 0.000 0.552 140 S N 0.399 116.102 115.700 0.006 0.000 2.428 140 S HA 0.042 4.512 4.470 0.000 0.000 0.230 140 S C 2.230 176.830 174.600 -0.000 0.000 1.014 140 S CA 0.721 58.924 58.200 0.004 0.000 0.957 140 S CB -0.229 62.978 63.200 0.012 0.000 0.784 140 S HN 0.365 nan 8.310 nan 0.000 0.499 141 I N 1.299 121.879 120.570 0.017 0.000 2.286 141 I HA -0.078 4.092 4.170 0.000 0.000 0.245 141 I C 2.396 178.458 176.117 -0.091 0.000 1.104 141 I CA 0.642 61.928 61.300 -0.024 0.000 1.397 141 I CB -0.495 37.556 38.000 0.084 0.000 1.072 141 I HN 0.170 nan 8.210 nan 0.000 0.417 142 V N 1.098 120.985 119.914 -0.044 0.000 2.324 142 V HA -0.302 3.818 4.120 0.000 0.000 0.250 142 V C 2.434 178.490 176.094 -0.064 0.000 1.060 142 V CA 1.937 64.207 62.300 -0.050 0.000 1.042 142 V CB -0.747 31.059 31.823 -0.027 0.000 0.650 142 V HN 0.388 nan 8.190 nan 0.000 0.450 143 R N -0.798 119.669 120.500 -0.056 0.000 2.316 143 R HA -0.016 4.324 4.340 0.000 0.000 0.202 143 R C 1.947 178.197 176.300 -0.082 0.000 1.029 143 R CA 0.566 56.632 56.100 -0.056 0.000 1.018 143 R CB -0.121 30.156 30.300 -0.038 0.000 0.888 143 R HN 0.436 nan 8.270 nan 0.000 0.471 144 V N 0.775 120.614 119.914 -0.124 0.000 2.346 144 V HA -0.157 3.963 4.120 0.000 0.000 0.244 144 V C 2.111 178.109 176.094 -0.160 0.000 1.037 144 V CA 1.360 63.556 62.300 -0.174 0.000 1.029 144 V CB -0.244 31.372 31.823 -0.344 0.000 0.663 144 V HN 0.261 nan 8.190 nan 0.000 0.454 145 L N -0.205 120.922 121.223 -0.160 0.000 2.093 145 L HA -0.115 4.225 4.340 0.000 0.000 0.208 145 L C 2.492 179.313 176.870 -0.081 0.000 1.085 145 L CA 1.665 56.434 54.840 -0.118 0.000 0.755 145 L CB -0.994 41.002 42.059 -0.105 0.000 0.904 145 L HN 0.316 nan 8.230 nan 0.000 0.435 146 T N -0.078 114.433 114.554 -0.073 0.000 3.023 146 T HA 0.123 4.473 4.350 0.000 0.000 0.266 146 T C 1.028 175.700 174.700 -0.046 0.000 1.093 146 T CA 0.474 62.540 62.100 -0.055 0.000 1.129 146 T CB -0.154 68.686 68.868 -0.048 0.000 0.899 146 T HN 0.328 nan 8.240 nan 0.000 0.491 147 A N 2.199 124.988 122.820 -0.052 0.000 2.545 147 A HA 0.150 4.470 4.320 0.000 0.000 0.253 147 A C 1.405 178.973 177.584 -0.027 0.000 1.074 147 A CA -0.112 51.901 52.037 -0.041 0.000 0.760 147 A CB 0.234 19.200 19.000 -0.056 0.000 1.005 147 A HN 0.139 nan 8.150 nan 0.000 0.506 148 R N 1.445 121.940 120.500 -0.007 0.000 2.161 148 R HA 0.030 4.370 4.340 0.000 0.000 0.213 148 R C -0.293 176.012 176.300 0.009 0.000 1.055 148 R CA 1.003 57.111 56.100 0.015 0.000 0.996 148 R CB -0.164 30.167 30.300 0.051 0.000 0.901 148 R HN 0.660 nan 8.270 nan 0.000 0.456 149 K N 0.473 120.871 120.400 -0.003 0.000 2.521 149 K HA 0.229 4.549 4.320 0.000 0.000 0.248 149 K C -0.486 176.097 176.600 -0.029 0.000 0.978 149 K CA -0.147 56.134 56.287 -0.010 0.000 0.947 149 K CB 2.202 34.699 32.500 -0.005 0.000 1.165 149 K HN -0.195 nan 8.250 nan 0.000 0.445 150 T N 0.413 114.944 114.554 -0.039 0.000 2.883 150 T HA 0.544 4.894 4.350 0.000 0.000 0.284 150 T C 0.012 174.663 174.700 -0.082 0.000 1.041 150 T CA -0.821 61.236 62.100 -0.072 0.000 1.007 150 T CB 0.812 69.633 68.868 -0.079 0.000 1.220 150 T HN 0.258 nan 8.240 nan 0.000 0.552 151 V N 0.000 119.823 119.914 -0.151 0.000 2.409 151 V HA 0.000 4.120 4.120 0.000 0.000 0.244 151 V CA 0.000 62.206 62.300 -0.157 0.000 1.235 151 V CB 0.000 31.543 31.823 -0.467 0.000 1.184 151 V HN 0.000 nan 8.190 nan 0.000 0.556