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 1x1w_1_B DATA FIRST_RESID 1 DATA SEQUENCE AQVINTFDGV ADYLQTYHKL PDNYITKSEA QALGWVASKG NLADVAPGKS DATA SEQUENCE IGGDIFSNRE GKLPGKSGRT WREADINYTS GFRNSDRILY SSDWLIYKTT DATA SEQUENCE DHYQTFTKIR 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.549 177.584 -0.059 0.000 1.274 1 A CA 0.000 52.005 52.037 -0.053 0.000 0.836 1 A CB 0.000 18.962 19.000 -0.063 0.000 0.831 2 Q N 0.342 120.104 119.800 -0.063 0.000 2.294 2 Q HA 0.570 4.911 4.340 0.001 0.000 0.257 2 Q C -0.940 175.003 176.000 -0.095 0.000 0.955 2 Q CA -0.365 55.398 55.803 -0.067 0.000 0.936 2 Q CB 1.728 30.430 28.738 -0.060 0.000 1.188 2 Q HN 0.490 nan 8.270 nan 0.000 0.420 3 V N 4.584 124.442 119.914 -0.093 0.000 2.760 3 V HA 0.521 4.642 4.120 0.001 0.000 0.309 3 V C -0.638 175.396 176.094 -0.100 0.000 1.077 3 V CA -0.629 61.598 62.300 -0.122 0.000 0.910 3 V CB 2.080 33.828 31.823 -0.125 0.000 1.008 3 V HN 0.675 nan 8.190 nan 0.000 0.424 4 I N 5.085 125.584 120.570 -0.118 0.000 2.503 4 I HA 0.427 4.598 4.170 0.001 0.000 0.282 4 I C -0.370 175.727 176.117 -0.033 0.000 1.059 4 I CA -0.254 61.008 61.300 -0.063 0.000 1.081 4 I CB 1.977 39.934 38.000 -0.072 0.000 1.210 4 I HN 0.813 nan 8.210 nan 0.000 0.450 5 N N 3.160 121.840 118.700 -0.032 0.000 2.232 5 N HA 0.041 4.782 4.740 0.001 0.000 0.240 5 N C -0.143 175.337 175.510 -0.050 0.000 1.307 5 N CA -0.336 52.708 53.050 -0.010 0.000 0.859 5 N CB 0.440 38.864 38.487 -0.105 0.000 1.260 5 N HN 0.513 nan 8.380 nan 0.000 0.501 6 T N -3.223 111.305 114.554 -0.043 0.000 2.944 6 T HA 0.463 4.813 4.350 0.001 0.000 0.284 6 T C 0.980 175.650 174.700 -0.051 0.000 1.010 6 T CA -0.580 61.461 62.100 -0.098 0.000 1.025 6 T CB 0.634 69.497 68.868 -0.009 0.000 1.079 6 T HN -0.156 nan 8.240 nan 0.000 0.516 7 F N 0.892 120.885 119.950 0.072 0.000 2.043 7 F HA -0.071 4.458 4.527 0.003 0.000 0.297 7 F C 2.444 178.288 175.800 0.074 0.000 1.121 7 F CA 1.721 59.765 58.000 0.073 0.000 1.199 7 F CB -0.645 38.390 39.000 0.058 0.000 0.968 7 F HN 0.609 nan 8.300 nan 0.000 0.478 8 D N -0.433 120.122 120.400 0.257 0.000 2.149 8 D HA -0.086 4.554 4.640 0.001 0.000 0.201 8 D C 2.508 178.892 176.300 0.141 0.000 0.972 8 D CA 1.408 55.509 54.000 0.168 0.000 0.835 8 D CB -0.841 40.036 40.800 0.127 0.000 0.966 8 D HN 0.367 nan 8.370 nan 0.000 0.476 9 G N 1.095 109.970 108.800 0.125 0.000 2.446 9 G HA2 -0.213 3.748 3.960 0.001 0.000 0.217 9 G HA3 -0.213 3.748 3.960 0.001 0.000 0.217 9 G C 1.864 176.859 174.900 0.158 0.000 1.168 9 G CA 0.726 45.899 45.100 0.122 0.000 0.771 9 G HN 0.223 nan 8.290 nan 0.000 0.551 10 V N 1.245 121.241 119.914 0.136 0.000 2.488 10 V HA 0.021 4.141 4.120 0.001 0.000 0.246 10 V C 3.240 179.422 176.094 0.146 0.000 1.046 10 V CA 1.703 64.079 62.300 0.127 0.000 1.053 10 V CB -0.548 31.321 31.823 0.076 0.000 0.679 10 V HN 0.475 nan 8.190 nan 0.000 0.458 11 A N 0.177 123.094 122.820 0.162 0.000 1.873 11 A HA -0.227 4.094 4.320 0.001 0.000 0.215 11 A C 1.997 179.662 177.584 0.135 0.000 1.186 11 A CA 1.969 54.102 52.037 0.160 0.000 0.616 11 A CB -0.602 18.502 19.000 0.173 0.000 0.823 11 A HN 0.511 nan 8.150 nan 0.000 0.442 12 D N -1.579 118.899 120.400 0.130 0.000 2.097 12 D HA -0.163 4.477 4.640 0.001 0.000 0.195 12 D C 1.704 178.058 176.300 0.090 0.000 0.989 12 D CA 1.531 55.586 54.000 0.091 0.000 0.827 12 D CB -0.512 40.342 40.800 0.088 0.000 0.966 12 D HN 0.569 nan 8.370 nan 0.000 0.456 13 Y N 1.324 121.652 120.300 0.047 0.000 2.128 13 Y HA -0.176 4.376 4.550 0.003 0.000 0.284 13 Y C 2.356 178.274 175.900 0.030 0.000 1.154 13 Y CA 1.290 59.433 58.100 0.073 0.000 1.149 13 Y CB -0.443 38.056 38.460 0.066 0.000 0.976 13 Y HN -0.091 nan 8.280 nan 0.000 0.505 14 L N -0.109 121.234 121.223 0.199 0.000 2.013 14 L HA -0.300 4.041 4.340 0.001 0.000 0.212 14 L C 1.840 178.633 176.870 -0.128 0.000 1.073 14 L CA 1.671 56.538 54.840 0.046 0.000 0.753 14 L CB -0.517 41.562 42.059 0.034 0.000 0.890 14 L HN 0.286 nan 8.230 nan 0.000 0.432 15 Q N -1.080 118.691 119.800 -0.049 0.000 2.265 15 Q HA -0.011 4.330 4.340 0.001 0.000 0.217 15 Q C 0.798 176.683 176.000 -0.191 0.000 0.916 15 Q CA 0.317 56.062 55.803 -0.097 0.000 0.948 15 Q CB 0.231 28.975 28.738 0.011 0.000 1.020 15 Q HN 0.470 nan 8.270 nan 0.000 0.462 16 T N -2.048 112.321 114.554 -0.307 0.000 3.313 16 T HA 0.053 4.404 4.350 0.001 0.000 0.266 16 T C 0.419 174.643 174.700 -0.794 0.000 0.987 16 T CA 0.086 61.870 62.100 -0.526 0.000 1.086 16 T CB 0.127 68.694 68.868 -0.502 0.000 1.159 16 T HN 0.211 nan 8.240 nan 0.000 0.450 17 Y N 1.081 121.077 120.300 -0.506 0.000 2.507 17 Y HA 0.375 4.927 4.550 0.002 0.000 0.254 17 Y C 0.399 176.124 175.900 -0.292 0.000 1.171 17 Y CA -0.608 57.239 58.100 -0.422 0.000 1.238 17 Y CB -0.456 37.758 38.460 -0.410 0.000 1.148 17 Y HN 0.425 nan 8.280 nan 0.000 0.525 18 H N 0.947 119.705 119.070 -0.520 0.000 2.594 18 H HA -0.234 4.323 4.556 0.001 0.000 0.316 18 H C -0.110 175.168 175.328 -0.084 0.000 1.107 18 H CA 0.877 56.387 56.048 -0.897 0.000 1.133 18 H CB -1.231 28.078 29.762 -0.754 0.000 1.459 18 H HN 0.445 nan 8.280 nan 0.000 0.411 19 K N -0.812 119.683 120.400 0.159 0.000 2.607 19 K HA 0.540 4.861 4.320 0.001 0.000 0.287 19 K C -1.220 175.514 176.600 0.223 0.000 0.996 19 K CA -1.061 55.377 56.287 0.253 0.000 0.876 19 K CB 1.648 34.292 32.500 0.241 0.000 1.496 19 K HN -0.006 nan 8.250 nan 0.000 0.415 20 L N 1.454 122.736 121.223 0.097 0.000 2.418 20 L HA 0.410 4.750 4.340 0.001 0.000 0.265 20 L C -2.063 174.754 176.870 -0.087 0.000 1.143 20 L CA -2.087 52.718 54.840 -0.060 0.000 0.809 20 L CB 0.908 42.851 42.059 -0.194 0.000 1.124 20 L HN 0.534 nan 8.230 nan 0.000 0.456 21 P HA -0.047 nan 4.420 nan 0.000 0.269 21 P C -0.286 176.938 177.300 -0.127 0.000 1.217 21 P CA -0.105 62.621 63.100 -0.622 0.000 0.783 21 P CB 0.438 31.793 31.700 -0.576 0.000 0.898 22 D N 0.514 120.829 120.400 -0.141 0.000 2.392 22 D HA -0.087 4.553 4.640 0.001 0.000 0.228 22 D C 0.917 177.180 176.300 -0.062 0.000 1.003 22 D CA 0.677 54.644 54.000 -0.055 0.000 0.917 22 D CB -0.408 40.358 40.800 -0.056 0.000 0.890 22 D HN 0.472 nan 8.370 nan 0.000 0.532 23 N N -0.131 118.499 118.700 -0.117 0.000 2.314 23 N HA -0.116 4.625 4.740 0.001 0.000 0.200 23 N C -0.429 174.879 175.510 -0.337 0.000 1.135 23 N CA -0.122 52.793 53.050 -0.224 0.000 0.835 23 N CB -0.019 38.290 38.487 -0.298 0.000 0.989 23 N HN 0.101 nan 8.380 nan 0.000 0.478 24 Y N 1.554 121.803 120.300 -0.085 0.000 2.352 24 Y HA 0.483 5.035 4.550 0.004 0.000 0.339 24 Y C 0.459 176.324 175.900 -0.058 0.000 0.992 24 Y CA -1.198 56.861 58.100 -0.069 0.000 1.100 24 Y CB 1.448 39.880 38.460 -0.047 0.000 1.192 24 Y HN 0.005 nan 8.280 nan 0.000 0.458 25 I N 0.083 120.691 120.570 0.064 0.000 2.828 25 I HA 0.577 4.748 4.170 0.001 0.000 0.302 25 I C -0.128 175.989 176.117 0.001 0.000 1.101 25 I CA -0.914 60.395 61.300 0.015 0.000 1.031 25 I CB 1.315 39.287 38.000 -0.047 0.000 1.231 25 I HN 0.604 nan 8.210 nan 0.000 0.427 26 T N 1.417 115.984 114.554 0.022 0.000 2.788 26 T HA 0.315 4.666 4.350 0.001 0.000 0.287 26 T C 0.962 175.658 174.700 -0.007 0.000 1.007 26 T CA -0.273 61.845 62.100 0.029 0.000 1.005 26 T CB 1.077 69.981 68.868 0.060 0.000 1.012 26 T HN 0.745 nan 8.240 nan 0.000 0.530 27 K N 0.573 120.996 120.400 0.040 0.000 2.063 27 K HA -0.102 4.218 4.320 0.001 0.000 0.208 27 K C 2.781 179.501 176.600 0.200 0.000 1.048 27 K CA 1.606 57.974 56.287 0.135 0.000 0.928 27 K CB -0.378 32.289 32.500 0.279 0.000 0.713 27 K HN 0.532 nan 8.250 nan 0.000 0.442 28 S N 1.350 117.132 115.700 0.136 0.000 2.353 28 S HA -0.180 4.291 4.470 0.001 0.000 0.222 28 S C 1.790 176.453 174.600 0.106 0.000 1.035 28 S CA 1.457 59.728 58.200 0.120 0.000 1.025 28 S CB -0.250 63.001 63.200 0.085 0.000 0.902 28 S HN 0.350 nan 8.310 nan 0.000 0.440 29 E N 1.358 121.600 120.200 0.070 0.000 2.118 29 E HA -0.139 4.211 4.350 0.001 0.000 0.195 29 E C 2.299 178.928 176.600 0.049 0.000 0.992 29 E CA 1.091 57.520 56.400 0.048 0.000 0.804 29 E CB -0.271 29.444 29.700 0.025 0.000 0.741 29 E HN 0.528 nan 8.360 nan 0.000 0.458 30 A N 1.192 124.031 122.820 0.031 0.000 1.930 30 A HA -0.204 4.116 4.320 0.001 0.000 0.217 30 A C 2.054 179.793 177.584 0.259 0.000 1.175 30 A CA 1.128 53.180 52.037 0.025 0.000 0.627 30 A CB -0.265 18.544 19.000 -0.319 0.000 0.815 30 A HN 0.159 nan 8.150 nan 0.000 0.443 31 Q N -0.704 119.292 119.800 0.326 0.000 2.119 31 Q HA -0.046 4.295 4.340 0.001 0.000 0.201 31 Q C 2.333 178.427 176.000 0.156 0.000 0.972 31 Q CA 1.153 57.126 55.803 0.283 0.000 0.847 31 Q CB -0.333 28.541 28.738 0.227 0.000 0.903 31 Q HN 0.666 nan 8.270 nan 0.000 0.433 32 A N 0.693 123.584 122.820 0.119 0.000 2.070 32 A HA -0.088 4.232 4.320 0.001 0.000 0.220 32 A C 1.793 179.420 177.584 0.072 0.000 1.159 32 A CA 0.886 52.970 52.037 0.078 0.000 0.656 32 A CB -0.303 18.734 19.000 0.062 0.000 0.800 32 A HN 0.275 nan 8.150 nan 0.000 0.453 33 L N -1.624 119.651 121.223 0.087 0.000 2.592 33 L HA 0.258 4.599 4.340 0.001 0.000 0.227 33 L C 1.458 178.381 176.870 0.089 0.000 1.127 33 L CA 0.539 55.422 54.840 0.072 0.000 0.884 33 L CB 0.102 42.194 42.059 0.055 0.000 1.065 33 L HN 0.546 nan 8.230 nan 0.000 0.457 34 G N -1.060 107.809 108.800 0.114 0.000 2.138 34 G HA2 -0.280 3.681 3.960 0.001 0.000 0.193 34 G HA3 -0.280 3.681 3.960 0.001 0.000 0.193 34 G C -0.320 174.675 174.900 0.158 0.000 0.998 34 G CA -0.502 44.660 45.100 0.104 0.000 0.668 34 G HN 0.276 nan 8.290 nan 0.000 0.516 35 W N 1.463 122.761 121.300 -0.004 0.000 2.304 35 W HA 0.562 5.219 4.660 -0.004 0.000 0.313 35 W C -0.247 176.269 176.519 -0.004 0.000 1.323 35 W CA -0.673 56.666 57.345 -0.011 0.000 1.223 35 W CB 1.023 30.474 29.460 -0.015 0.000 1.237 35 W HN 0.287 nan 8.180 nan 0.000 0.535 36 V N 9.242 128.917 119.914 -0.398 0.000 2.349 36 V HA 0.296 4.417 4.120 0.001 0.000 0.284 36 V C 1.069 176.736 176.094 -0.712 0.000 1.014 36 V CA -0.150 61.853 62.300 -0.494 0.000 0.826 36 V CB 0.349 32.050 31.823 -0.203 0.000 1.009 36 V HN 0.865 nan 8.190 nan 0.000 0.431 37 A N 4.118 126.277 122.820 -1.102 0.000 1.903 37 A HA -0.204 4.116 4.320 0.001 0.000 0.219 37 A C 2.317 179.812 177.584 -0.148 0.000 1.191 37 A CA 2.665 54.266 52.037 -0.726 0.000 0.638 37 A CB -0.518 18.114 19.000 -0.613 0.000 0.823 37 A HN 1.119 nan 8.150 nan 0.000 0.451 38 S N -0.689 114.961 115.700 -0.084 0.000 2.507 38 S HA -0.069 4.402 4.470 0.001 0.000 0.235 38 S C 1.497 176.257 174.600 0.267 0.000 0.988 38 S CA 1.329 59.607 58.200 0.130 0.000 0.944 38 S CB -0.222 63.000 63.200 0.037 0.000 0.762 38 S HN 0.663 nan 8.310 nan 0.000 0.526 39 K N 0.597 121.035 120.400 0.064 0.000 2.352 39 K HA 0.246 4.567 4.320 0.001 0.000 0.194 39 K C 1.139 177.598 176.600 -0.236 0.000 1.038 39 K CA 0.338 56.646 56.287 0.034 0.000 1.023 39 K CB -0.176 32.312 32.500 -0.020 0.000 0.840 39 K HN 0.472 nan 8.250 nan 0.000 0.519 40 G N 3.871 112.418 108.800 -0.422 0.000 2.323 40 G HA2 -0.251 3.710 3.960 0.001 0.000 0.292 40 G HA3 -0.251 3.710 3.960 0.001 0.000 0.292 40 G C 0.082 174.802 174.900 -0.300 0.000 1.040 40 G CA 0.665 45.302 45.100 -0.772 0.000 0.942 40 G HN 0.509 nan 8.290 nan 0.000 0.506 41 N N -0.371 118.309 118.700 -0.033 0.000 2.279 41 N HA 0.190 4.931 4.740 0.001 0.000 0.226 41 N C 1.664 177.283 175.510 0.182 0.000 1.126 41 N CA 0.125 53.209 53.050 0.056 0.000 0.846 41 N CB 0.247 38.762 38.487 0.045 0.000 1.050 41 N HN 0.430 nan 8.380 nan 0.000 0.502 42 L N 1.155 122.536 121.223 0.264 0.000 2.042 42 L HA 0.008 4.349 4.340 0.001 0.000 0.210 42 L C 2.154 179.057 176.870 0.055 0.000 1.076 42 L CA 1.858 56.758 54.840 0.099 0.000 0.749 42 L CB -0.848 41.104 42.059 -0.177 0.000 0.893 42 L HN 0.286 nan 8.230 nan 0.000 0.432 43 A N -1.375 121.500 122.820 0.092 0.000 2.225 43 A HA -0.143 4.178 4.320 0.001 0.000 0.215 43 A C 1.754 179.346 177.584 0.013 0.000 1.164 43 A CA 1.624 53.684 52.037 0.038 0.000 0.710 43 A CB -0.616 18.385 19.000 0.002 0.000 0.780 43 A HN 0.621 nan 8.150 nan 0.000 0.473 44 D N -0.582 119.836 120.400 0.030 0.000 2.338 44 D HA -0.018 4.622 4.640 0.001 0.000 0.224 44 D C 2.078 178.394 176.300 0.027 0.000 0.967 44 D CA 1.552 55.566 54.000 0.023 0.000 0.896 44 D CB -0.198 40.619 40.800 0.028 0.000 1.028 44 D HN 0.428 nan 8.370 nan 0.000 0.493 45 V N -1.150 118.792 119.914 0.047 0.000 3.129 45 V HA 0.418 4.538 4.120 0.001 0.000 0.259 45 V C 0.940 177.042 176.094 0.014 0.000 1.116 45 V CA 0.709 63.036 62.300 0.045 0.000 1.127 45 V CB -0.289 31.589 31.823 0.091 0.000 0.742 45 V HN 0.110 nan 8.190 nan 0.000 0.474 46 A N 0.556 123.372 122.820 -0.008 0.000 3.158 46 A HA 0.701 5.022 4.320 0.001 0.000 0.302 46 A C -3.056 174.504 177.584 -0.039 0.000 1.162 46 A CA -1.062 50.955 52.037 -0.035 0.000 0.824 46 A CB 0.314 19.273 19.000 -0.069 0.000 1.322 46 A HN 0.314 nan 8.150 nan 0.000 0.510 47 P HA 0.315 nan 4.420 nan 0.000 0.264 47 P C 1.239 178.505 177.300 -0.057 0.000 1.193 47 P CA 2.133 65.210 63.100 -0.038 0.000 0.763 47 P CB 0.867 32.547 31.700 -0.034 0.000 0.810 48 G N 1.294 110.053 108.800 -0.068 0.000 2.184 48 G HA2 -0.219 3.742 3.960 0.001 0.000 0.264 48 G HA3 -0.219 3.742 3.960 0.001 0.000 0.264 48 G C 0.168 174.995 174.900 -0.121 0.000 0.975 48 G CA -0.020 45.024 45.100 -0.094 0.000 0.642 48 G HN 0.473 nan 8.290 nan 0.000 0.536 49 K N 0.417 120.755 120.400 -0.103 0.000 2.118 49 K HA 0.782 5.103 4.320 0.001 0.000 0.254 49 K C -0.105 176.404 176.600 -0.151 0.000 0.961 49 K CA -0.376 55.816 56.287 -0.157 0.000 0.876 49 K CB 1.741 34.157 32.500 -0.139 0.000 1.077 49 K HN 0.131 nan 8.250 nan 0.000 0.440 50 S N 0.782 116.309 115.700 -0.289 0.000 2.568 50 S HA 0.481 4.952 4.470 0.001 0.000 0.293 50 S C -0.329 174.149 174.600 -0.204 0.000 1.089 50 S CA -0.742 57.291 58.200 -0.279 0.000 0.945 50 S CB 1.291 64.261 63.200 -0.385 0.000 1.077 50 S HN 0.329 nan 8.310 nan 0.000 0.485 51 I N 2.282 122.701 120.570 -0.251 0.000 2.496 51 I HA 0.557 4.728 4.170 0.001 0.000 0.285 51 I C 0.877 177.073 176.117 0.131 0.000 1.080 51 I CA 1.089 62.289 61.300 -0.167 0.000 1.404 51 I CB 0.421 38.247 38.000 -0.291 0.000 1.403 51 I HN 0.771 nan 8.210 nan 0.000 0.539 52 G N 2.632 111.531 108.800 0.166 0.000 2.556 52 G HA2 0.527 4.487 3.960 0.001 0.000 0.294 52 G HA3 0.527 4.487 3.960 0.001 0.000 0.294 52 G C -0.049 174.925 174.900 0.123 0.000 1.516 52 G CA -0.029 45.169 45.100 0.162 0.000 0.824 52 G HN 1.038 nan 8.290 nan 0.000 0.535 53 G N -0.170 108.713 108.800 0.138 0.000 2.195 53 G HA2 -0.200 3.761 3.960 0.001 0.000 0.224 53 G HA3 -0.200 3.761 3.960 0.001 0.000 0.224 53 G C -0.003 174.972 174.900 0.125 0.000 0.990 53 G CA 0.391 45.597 45.100 0.176 0.000 0.639 53 G HN 0.814 nan 8.290 nan 0.000 0.514 54 D N 0.564 121.029 120.400 0.108 0.000 2.362 54 D HA 0.390 5.031 4.640 0.001 0.000 0.242 54 D C 0.911 177.261 176.300 0.084 0.000 1.132 54 D CA -0.142 53.915 54.000 0.095 0.000 0.907 54 D CB 1.046 41.913 40.800 0.111 0.000 1.195 54 D HN 0.126 nan 8.370 nan 0.000 0.429 55 I N 1.662 122.271 120.570 0.065 0.000 2.710 55 I HA -0.100 4.071 4.170 0.001 0.000 0.286 55 I C 0.229 176.419 176.117 0.121 0.000 1.181 55 I CA 0.457 61.790 61.300 0.055 0.000 1.430 55 I CB -0.114 37.898 38.000 0.020 0.000 1.367 55 I HN 0.168 nan 8.210 nan 0.000 0.577 56 F N 5.740 125.674 119.950 -0.027 0.000 2.402 56 F HA 0.344 4.872 4.527 0.001 0.000 0.355 56 F C 1.087 176.859 175.800 -0.047 0.000 1.123 56 F CA -0.290 57.689 58.000 -0.035 0.000 1.021 56 F CB 1.233 40.223 39.000 -0.017 0.000 1.160 56 F HN 0.464 nan 8.300 nan 0.000 0.451 57 S N 3.992 119.329 115.700 -0.605 0.000 2.607 57 S HA -0.089 4.381 4.470 0.001 0.000 0.224 57 S C 0.639 174.809 174.600 -0.716 0.000 0.969 57 S CA 0.417 58.304 58.200 -0.521 0.000 0.927 57 S CB -0.849 62.147 63.200 -0.340 0.000 0.772 57 S HN 0.772 nan 8.310 nan 0.000 0.533 58 N N 1.788 119.651 118.700 -1.395 0.000 2.707 58 N HA -0.211 4.530 4.740 0.001 0.000 0.253 58 N C 0.568 175.745 175.510 -0.554 0.000 0.998 58 N CA 0.295 52.759 53.050 -0.976 0.000 0.751 58 N CB -0.961 37.136 38.487 -0.650 0.000 0.920 58 N HN 0.477 nan 8.380 nan 0.000 0.539 59 R N -0.333 119.850 120.500 -0.529 0.000 2.193 59 R HA -0.115 4.226 4.340 0.001 0.000 0.229 59 R C 1.218 177.394 176.300 -0.206 0.000 1.110 59 R CA 1.329 57.243 56.100 -0.309 0.000 0.988 59 R CB 0.034 30.168 30.300 -0.278 0.000 0.871 59 R HN 0.282 nan 8.270 nan 0.000 0.458 60 E N -0.693 119.392 120.200 -0.193 0.000 2.472 60 E HA 0.103 4.454 4.350 0.001 0.000 0.196 60 E C 0.730 177.253 176.600 -0.128 0.000 1.033 60 E CA 0.463 56.798 56.400 -0.107 0.000 0.886 60 E CB 0.664 30.349 29.700 -0.025 0.000 0.944 60 E HN 0.345 nan 8.360 nan 0.000 0.492 61 G N 1.564 110.243 108.800 -0.201 0.000 2.203 61 G HA2 -0.367 3.594 3.960 0.001 0.000 0.263 61 G HA3 -0.367 3.594 3.960 0.001 0.000 0.263 61 G C 1.034 175.804 174.900 -0.217 0.000 1.012 61 G CA 0.847 45.826 45.100 -0.201 0.000 0.749 61 G HN 0.251 nan 8.290 nan 0.000 0.512 62 K N -0.923 119.315 120.400 -0.270 0.000 2.217 62 K HA 0.121 4.441 4.320 0.001 0.000 0.202 62 K C 1.413 177.730 176.600 -0.473 0.000 1.051 62 K CA 0.585 56.706 56.287 -0.278 0.000 0.952 62 K CB 0.125 32.512 32.500 -0.188 0.000 0.736 62 K HN 0.501 nan 8.250 nan 0.000 0.453 63 L N 3.119 123.920 121.223 -0.704 0.000 2.343 63 L HA 0.236 4.577 4.340 0.001 0.000 0.275 63 L C -2.128 174.485 176.870 -0.428 0.000 1.056 63 L CA -2.344 51.964 54.840 -0.887 0.000 0.804 63 L CB 0.828 41.925 42.059 -1.603 0.000 1.203 63 L HN -0.089 nan 8.230 nan 0.000 0.440 64 P HA 0.018 nan 4.420 nan 0.000 0.262 64 P C -0.236 177.183 177.300 0.197 0.000 1.199 64 P CA 0.040 63.174 63.100 0.056 0.000 0.763 64 P CB 0.576 32.368 31.700 0.154 0.000 0.790 65 G N 2.847 111.707 108.800 0.101 0.000 2.437 65 G HA2 0.585 4.545 3.960 0.001 0.000 0.319 65 G HA3 0.585 4.545 3.960 0.001 0.000 0.319 65 G C -0.928 174.013 174.900 0.067 0.000 1.158 65 G CA -0.488 44.686 45.100 0.123 0.000 0.899 65 G HN 0.589 nan 8.290 nan 0.000 0.502 66 K N -0.046 120.377 120.400 0.038 0.000 2.578 66 K HA 0.391 4.711 4.320 0.001 0.000 0.269 66 K C -0.597 175.987 176.600 -0.028 0.000 0.941 66 K CA -0.627 55.658 56.287 -0.003 0.000 0.847 66 K CB 1.898 34.387 32.500 -0.017 0.000 1.397 66 K HN 0.583 nan 8.250 nan 0.000 0.422 67 S N 1.228 116.911 115.700 -0.029 0.000 2.525 67 S HA 0.336 4.807 4.470 0.001 0.000 0.285 67 S C 1.079 175.648 174.600 -0.052 0.000 1.283 67 S CA 1.884 60.063 58.200 -0.035 0.000 1.072 67 S CB -0.119 63.065 63.200 -0.027 0.000 0.867 67 S HN 0.989 nan 8.310 nan 0.000 0.492 68 G N 4.009 112.773 108.800 -0.060 0.000 2.179 68 G HA2 -0.278 3.682 3.960 0.001 0.000 0.260 68 G HA3 -0.278 3.682 3.960 0.001 0.000 0.260 68 G C 0.140 174.966 174.900 -0.123 0.000 0.977 68 G CA 0.496 45.550 45.100 -0.077 0.000 0.641 68 G HN 0.879 nan 8.290 nan 0.000 0.533 69 R N 1.283 121.696 120.500 -0.145 0.000 2.229 69 R HA 0.553 4.894 4.340 0.001 0.000 0.328 69 R C 0.103 176.236 176.300 -0.280 0.000 1.009 69 R CA 0.399 56.346 56.100 -0.255 0.000 0.864 69 R CB 0.585 30.721 30.300 -0.273 0.000 1.085 69 R HN 0.311 nan 8.270 nan 0.000 0.453 70 T N 0.881 115.223 114.554 -0.355 0.000 2.855 70 T HA 0.467 4.818 4.350 0.001 0.000 0.281 70 T C -0.651 173.801 174.700 -0.412 0.000 1.007 70 T CA -0.736 61.202 62.100 -0.270 0.000 1.009 70 T CB 0.945 69.709 68.868 -0.173 0.000 0.983 70 T HN 0.548 nan 8.240 nan 0.000 0.455 71 W N 1.167 122.368 121.300 -0.164 0.000 2.578 71 W HA 0.741 5.402 4.660 0.001 0.000 0.346 71 W C 0.683 177.083 176.519 -0.199 0.000 1.075 71 W CA -0.979 56.264 57.345 -0.170 0.000 1.233 71 W CB 1.653 31.117 29.460 0.006 0.000 1.358 71 W HN 0.562 nan 8.180 nan 0.000 0.574 72 R N 0.971 121.380 120.500 -0.151 0.000 2.799 72 R HA 0.443 4.784 4.340 0.001 0.000 0.270 72 R C -0.991 175.125 176.300 -0.306 0.000 1.010 72 R CA -1.166 54.750 56.100 -0.306 0.000 0.916 72 R CB 2.731 32.648 30.300 -0.639 0.000 1.228 72 R HN 0.640 nan 8.270 nan 0.000 0.469 73 E N 0.411 120.580 120.200 -0.052 0.000 2.369 73 E HA 0.816 5.167 4.350 0.001 0.000 0.270 73 E C -1.668 175.027 176.600 0.159 0.000 0.909 73 E CA -1.209 55.222 56.400 0.051 0.000 0.775 73 E CB 2.359 32.070 29.700 0.020 0.000 1.270 73 E HN 0.566 nan 8.360 nan 0.000 0.445 74 A N 1.883 124.797 122.820 0.157 0.000 2.520 74 A HA 0.474 4.795 4.320 0.001 0.000 0.298 74 A C -1.524 176.137 177.584 0.128 0.000 1.051 74 A CA -0.929 51.152 52.037 0.073 0.000 0.690 74 A CB 1.488 20.338 19.000 -0.250 0.000 1.281 74 A HN 0.640 nan 8.150 nan 0.000 0.402 75 D N 1.078 121.600 120.400 0.204 0.000 2.382 75 D HA 0.470 5.111 4.640 0.001 0.000 0.245 75 D C -0.029 176.381 176.300 0.184 0.000 1.120 75 D CA 0.601 54.698 54.000 0.161 0.000 0.890 75 D CB 0.641 41.490 40.800 0.081 0.000 1.201 75 D HN 0.308 nan 8.370 nan 0.000 0.433 76 I N 2.250 122.837 120.570 0.029 0.000 2.689 76 I HA 0.194 4.364 4.170 0.001 0.000 0.299 76 I C 0.253 176.283 176.117 -0.145 0.000 1.059 76 I CA -0.583 60.626 61.300 -0.151 0.000 1.055 76 I CB 1.751 39.374 38.000 -0.628 0.000 1.243 76 I HN 0.377 nan 8.210 nan 0.000 0.425 77 N N 2.573 121.180 118.700 -0.154 0.000 2.782 77 N HA -0.286 4.455 4.740 0.001 0.000 0.251 77 N C -0.624 174.870 175.510 -0.027 0.000 1.101 77 N CA 0.810 53.798 53.050 -0.104 0.000 0.764 77 N CB -1.644 36.774 38.487 -0.115 0.000 1.122 77 N HN 0.641 nan 8.380 nan 0.000 0.561 78 Y N 0.224 120.464 120.300 -0.100 0.000 2.334 78 Y HA 0.492 5.042 4.550 0.001 0.000 0.328 78 Y C 1.439 177.275 175.900 -0.107 0.000 1.130 78 Y CA 0.557 58.608 58.100 -0.082 0.000 1.163 78 Y CB 1.191 39.608 38.460 -0.072 0.000 1.207 78 Y HN 0.011 nan 8.280 nan 0.000 0.471 79 T N 1.789 115.712 114.554 -1.052 0.000 3.313 79 T HA 0.195 4.545 4.350 0.001 0.000 0.266 79 T C -0.636 173.499 174.700 -0.941 0.000 0.987 79 T CA 0.531 62.198 62.100 -0.721 0.000 1.086 79 T CB 0.029 68.662 68.868 -0.391 0.000 1.159 79 T HN 0.621 nan 8.240 nan 0.000 0.450 80 S N -0.677 114.365 115.700 -1.097 0.000 2.595 80 S HA 0.654 5.125 4.470 0.001 0.000 0.270 80 S C -0.043 174.412 174.600 -0.242 0.000 1.145 80 S CA 0.060 57.945 58.200 -0.525 0.000 0.825 80 S CB 1.340 64.403 63.200 -0.228 0.000 1.107 80 S HN 1.257 nan 8.310 nan 0.000 0.461 81 G N 0.622 109.424 108.800 0.003 0.000 2.482 81 G HA2 0.034 3.995 3.960 0.001 0.000 0.214 81 G HA3 0.034 3.995 3.960 0.001 0.000 0.214 81 G C -0.855 174.049 174.900 0.007 0.000 1.271 81 G CA -0.381 44.700 45.100 -0.032 0.000 0.944 81 G HN 1.177 nan 8.290 nan 0.000 0.568 82 F N 2.138 122.224 119.950 0.226 0.000 2.389 82 F HA 0.580 5.107 4.527 0.000 0.000 0.337 82 F C 1.724 177.687 175.800 0.272 0.000 1.112 82 F CA -0.243 57.887 58.000 0.217 0.000 1.192 82 F CB 0.781 39.854 39.000 0.121 0.000 1.185 82 F HN 0.437 nan 8.300 nan 0.000 0.552 83 R N 1.855 122.563 120.500 0.347 0.000 2.679 83 R HA 0.069 4.410 4.340 0.001 0.000 0.268 83 R C 0.087 176.520 176.300 0.220 0.000 1.044 83 R CA -0.355 55.880 56.100 0.226 0.000 1.105 83 R CB 0.152 30.524 30.300 0.121 0.000 0.989 83 R HN 0.714 nan 8.270 nan 0.000 0.447 84 N N -0.609 118.208 118.700 0.195 0.000 2.620 84 N HA 0.043 4.784 4.740 0.001 0.000 0.307 84 N C 0.072 175.625 175.510 0.073 0.000 1.316 84 N CA -0.611 52.512 53.050 0.122 0.000 0.931 84 N CB 0.296 38.854 38.487 0.119 0.000 1.116 84 N HN 0.460 nan 8.380 nan 0.000 0.573 85 S N -3.034 112.691 115.700 0.042 0.000 2.575 85 S HA 0.242 4.713 4.470 0.001 0.000 0.237 85 S C -0.886 173.720 174.600 0.010 0.000 0.975 85 S CA -0.680 57.540 58.200 0.034 0.000 0.960 85 S CB -0.620 62.582 63.200 0.003 0.000 0.822 85 S HN 0.438 nan 8.310 nan 0.000 0.472 86 D N 2.606 123.033 120.400 0.045 0.000 2.232 86 D HA 0.530 5.171 4.640 0.001 0.000 0.242 86 D C 0.089 176.426 176.300 0.061 0.000 1.093 86 D CA -0.217 53.841 54.000 0.097 0.000 0.845 86 D CB 0.993 41.853 40.800 0.101 0.000 1.124 86 D HN 0.165 nan 8.370 nan 0.000 0.467 87 R N 1.391 121.954 120.500 0.105 0.000 2.774 87 R HA 0.586 4.927 4.340 0.001 0.000 0.272 87 R C -0.738 175.730 176.300 0.281 0.000 1.000 87 R CA -0.863 55.292 56.100 0.092 0.000 0.906 87 R CB 2.205 32.445 30.300 -0.100 0.000 1.227 87 R HN 0.463 nan 8.270 nan 0.000 0.468 88 I N 1.751 122.476 120.570 0.259 0.000 2.530 88 I HA 0.428 4.599 4.170 0.001 0.000 0.297 88 I C -1.221 175.064 176.117 0.281 0.000 1.011 88 I CA -0.985 60.522 61.300 0.345 0.000 1.107 88 I CB 1.265 39.471 38.000 0.342 0.000 1.285 88 I HN 0.223 nan 8.210 nan 0.000 0.436 89 L N 7.977 129.390 121.223 0.318 0.000 2.362 89 L HA 0.500 4.840 4.340 0.001 0.000 0.275 89 L C -1.130 176.081 176.870 0.568 0.000 0.998 89 L CA -0.692 54.303 54.840 0.257 0.000 0.820 89 L CB 1.113 43.155 42.059 -0.029 0.000 1.270 89 L HN 0.627 nan 8.230 nan 0.000 0.415 90 Y N 0.013 120.567 120.300 0.422 0.000 2.504 90 Y HA 0.752 5.303 4.550 0.001 0.000 0.344 90 Y C -0.071 175.826 175.900 -0.005 0.000 1.023 90 Y CA -1.234 57.045 58.100 0.298 0.000 1.020 90 Y CB 1.372 39.959 38.460 0.213 0.000 1.282 90 Y HN 0.583 nan 8.280 nan 0.000 0.454 91 S N 0.730 116.133 115.700 -0.495 0.000 2.758 91 S HA 0.444 4.915 4.470 0.001 0.000 0.292 91 S C 0.531 174.541 174.600 -0.983 0.000 1.131 91 S CA -0.122 57.436 58.200 -1.070 0.000 0.997 91 S CB 1.287 63.388 63.200 -1.833 0.000 1.111 91 S HN 0.745 nan 8.310 nan 0.000 0.552 92 S N 1.561 116.725 115.700 -0.893 0.000 2.359 92 S HA -0.132 4.338 4.470 0.001 0.000 0.224 92 S C 1.272 175.239 174.600 -1.056 0.000 1.035 92 S CA 1.568 59.258 58.200 -0.851 0.000 1.018 92 S CB -0.727 62.175 63.200 -0.497 0.000 0.876 92 S HN 0.929 nan 8.310 nan 0.000 0.448 93 D N -0.634 119.329 120.400 -0.728 0.000 2.323 93 D HA -0.060 4.581 4.640 0.001 0.000 0.239 93 D C -0.495 175.611 176.300 -0.325 0.000 1.129 93 D CA -0.190 53.545 54.000 -0.442 0.000 0.865 93 D CB -0.890 39.770 40.800 -0.233 0.000 0.913 93 D HN 0.613 nan 8.370 nan 0.000 0.517 94 W N 0.077 121.270 121.300 -0.179 0.000 4.706 94 W HA -0.220 4.440 4.660 0.000 0.000 0.366 94 W C -0.353 176.160 176.519 -0.009 0.000 1.382 94 W CA -0.398 56.886 57.345 -0.101 0.000 0.832 94 W CB -2.423 26.935 29.460 -0.171 0.000 2.504 94 W HN 0.062 nan 8.180 nan 0.000 1.403 95 L N 0.897 122.140 121.223 0.034 0.000 2.371 95 L HA 0.479 4.820 4.340 0.001 0.000 0.272 95 L C 0.620 177.716 176.870 0.377 0.000 1.124 95 L CA -0.668 54.294 54.840 0.203 0.000 0.816 95 L CB 0.302 42.522 42.059 0.269 0.000 1.129 95 L HN -0.153 nan 8.230 nan 0.000 0.448 96 I N 2.861 123.647 120.570 0.359 0.000 2.466 96 I HA 0.425 4.595 4.170 0.001 0.000 0.289 96 I C -0.695 175.596 176.117 0.289 0.000 1.026 96 I CA -0.176 61.366 61.300 0.402 0.000 1.078 96 I CB 1.546 39.715 38.000 0.282 0.000 1.249 96 I HN 0.229 nan 8.210 nan 0.000 0.429 97 Y N 4.251 124.711 120.300 0.267 0.000 2.634 97 Y HA 0.735 5.286 4.550 0.001 0.000 0.340 97 Y C -0.178 175.817 175.900 0.157 0.000 1.058 97 Y CA -1.033 57.172 58.100 0.176 0.000 1.081 97 Y CB 2.042 40.585 38.460 0.138 0.000 1.295 97 Y HN 0.487 nan 8.280 nan 0.000 0.487 98 K N -0.770 119.770 120.400 0.235 0.000 2.480 98 K HA 0.841 5.162 4.320 0.001 0.000 0.258 98 K C -1.543 175.037 176.600 -0.033 0.000 0.990 98 K CA -0.900 55.417 56.287 0.051 0.000 0.857 98 K CB 2.498 34.739 32.500 -0.431 0.000 1.384 98 K HN 0.552 nan 8.250 nan 0.000 0.446 99 T N 0.024 114.511 114.554 -0.112 0.000 2.952 99 T HA 0.313 4.663 4.350 0.001 0.000 0.305 99 T C -0.242 174.368 174.700 -0.150 0.000 1.064 99 T CA -0.287 61.626 62.100 -0.312 0.000 1.008 99 T CB 1.473 69.925 68.868 -0.693 0.000 1.078 99 T HN 0.803 nan 8.240 nan 0.000 0.459 100 T N -0.135 114.333 114.554 -0.142 0.000 3.043 100 T HA 0.253 4.603 4.350 0.001 0.000 0.272 100 T C 0.131 174.802 174.700 -0.048 0.000 0.990 100 T CA 0.053 62.144 62.100 -0.016 0.000 0.897 100 T CB -0.066 68.814 68.868 0.020 0.000 1.111 100 T HN 0.612 nan 8.240 nan 0.000 0.529 101 D N 0.149 120.480 120.400 -0.116 0.000 2.891 101 D HA 0.120 4.761 4.640 0.001 0.000 0.332 101 D C 0.174 176.464 176.300 -0.017 0.000 1.369 101 D CA -0.728 53.238 54.000 -0.058 0.000 0.827 101 D CB -1.353 39.411 40.800 -0.059 0.000 1.141 101 D HN 0.508 nan 8.370 nan 0.000 0.464 102 H N 0.885 119.826 119.070 -0.215 0.000 2.677 102 H HA -0.301 4.256 4.556 0.002 0.000 0.321 102 H C -0.530 174.752 175.328 -0.076 0.000 1.171 102 H CA 0.857 56.780 56.048 -0.209 0.000 1.139 102 H CB -1.169 28.602 29.762 0.015 0.000 1.515 102 H HN 0.451 nan 8.280 nan 0.000 0.423 103 Y N -3.019 117.123 120.300 -0.264 0.000 4.841 103 Y HA -0.404 4.146 4.550 0.001 0.000 0.242 103 Y C 1.773 177.491 175.900 -0.304 0.000 1.002 103 Y CA 1.370 59.231 58.100 -0.398 0.000 2.011 103 Y CB -2.020 36.420 38.460 -0.034 0.000 1.554 103 Y HN 0.503 nan 8.280 nan 0.000 0.618 104 Q N 0.322 120.046 119.800 -0.126 0.000 2.046 104 Q HA -0.051 4.289 4.340 0.001 0.000 0.200 104 Q C 1.140 177.096 176.000 -0.073 0.000 0.975 104 Q CA 1.783 57.564 55.803 -0.036 0.000 0.836 104 Q CB 0.135 28.863 28.738 -0.016 0.000 0.896 104 Q HN 0.633 nan 8.270 nan 0.000 0.428 105 T N -2.421 111.984 114.554 -0.248 0.000 2.906 105 T HA 0.631 4.982 4.350 0.001 0.000 0.295 105 T C -0.914 173.516 174.700 -0.449 0.000 1.075 105 T CA -0.848 61.156 62.100 -0.159 0.000 1.005 105 T CB 1.339 70.170 68.868 -0.061 0.000 1.136 105 T HN -0.042 nan 8.240 nan 0.000 0.498 106 F N 0.225 120.190 119.950 0.025 0.000 2.540 106 F HA 0.607 5.135 4.527 0.001 0.000 0.317 106 F C 0.345 176.217 175.800 0.121 0.000 1.104 106 F CA -0.739 57.295 58.000 0.057 0.000 0.913 106 F CB 2.712 41.734 39.000 0.036 0.000 1.170 106 F HN 0.601 nan 8.300 nan 0.000 0.450 107 T N 2.670 117.361 114.554 0.229 0.000 2.779 107 T HA 0.254 4.605 4.350 0.001 0.000 0.280 107 T C -0.469 174.246 174.700 0.025 0.000 0.987 107 T CA -0.890 61.271 62.100 0.101 0.000 0.966 107 T CB 1.250 70.094 68.868 -0.040 0.000 0.933 107 T HN 0.454 nan 8.240 nan 0.000 0.442 108 K N 4.565 124.851 120.400 -0.189 0.000 2.322 108 K HA 0.455 4.776 4.320 0.001 0.000 0.283 108 K C -0.193 176.225 176.600 -0.304 0.000 1.042 108 K CA -0.412 55.465 56.287 -0.684 0.000 0.958 108 K CB 0.269 32.261 32.500 -0.846 0.000 0.984 108 K HN 0.688 nan 8.250 nan 0.000 0.473 109 I N 0.712 121.142 120.570 -0.233 0.000 2.846 109 I HA 0.584 4.755 4.170 0.001 0.000 0.307 109 I C -0.613 175.464 176.117 -0.067 0.000 1.053 109 I CA -1.234 60.005 61.300 -0.102 0.000 1.050 109 I CB 1.687 39.656 38.000 -0.050 0.000 1.239 109 I HN 0.662 nan 8.210 nan 0.000 0.439 110 R N 0.000 120.489 120.500 -0.018 0.000 2.786 110 R HA 0.000 4.341 4.340 0.001 0.000 0.208 110 R CA 0.000 56.109 56.100 0.015 0.000 0.921 110 R CB 0.000 30.341 30.300 0.068 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535