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 3i1t_1_R DATA FIRST_RESID 1 DATA SEQUENCE MYAVFQSGGK QHRVSEGQTV RLEKLDIATG ETVEFAEVLM IANGEEVKIG DATA SEQUENCE VPFVDGGVIK AEVVAHGRGE KVKIVKFRRR KHYRKQQGHR QWFTDVKITG DATA SEQUENCE ISA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.255 176.300 -0.075 0.000 1.140 1 M CA 0.000 55.226 55.300 -0.124 0.000 0.988 1 M CB 0.000 32.569 32.600 -0.051 0.000 1.302 2 Y N 0.731 121.062 120.300 0.051 0.000 2.245 2 Y HA 0.594 5.144 4.550 -0.000 0.000 0.355 2 Y C 1.139 177.092 175.900 0.088 0.000 1.278 2 Y CA 0.160 58.298 58.100 0.064 0.000 1.593 2 Y CB 0.627 39.120 38.460 0.054 0.000 1.393 2 Y HN 0.587 nan 8.280 nan 0.000 0.662 3 A N -0.329 122.687 122.820 0.327 0.000 2.281 3 A HA 0.354 4.674 4.320 -0.000 0.000 0.234 3 A C -0.962 176.810 177.584 0.314 0.000 1.844 3 A CA -0.282 51.918 52.037 0.271 0.000 1.812 3 A CB -1.111 18.032 19.000 0.238 0.000 0.856 3 A HN 0.822 nan 8.150 nan 0.000 0.917 4 V N 0.147 120.177 119.914 0.194 0.000 2.644 4 V HA 0.609 4.729 4.120 -0.000 0.000 0.305 4 V C 0.020 176.240 176.094 0.210 0.000 1.053 4 V CA 0.985 63.342 62.300 0.096 0.000 1.186 4 V CB -0.734 31.084 31.823 -0.008 0.000 0.895 4 V HN 1.310 nan 8.190 nan 0.000 0.490 5 F N 1.562 121.550 119.950 0.064 0.000 2.980 5 F HA 0.846 5.373 4.527 -0.000 0.000 0.335 5 F C -0.469 175.370 175.800 0.065 0.000 1.210 5 F CA -1.543 56.500 58.000 0.071 0.000 0.986 5 F CB 1.492 40.441 39.000 -0.084 0.000 1.469 5 F HN 0.571 nan 8.300 nan 0.000 0.519 6 Q N 1.216 121.210 119.800 0.322 0.000 2.282 6 Q HA 0.643 4.983 4.340 -0.000 0.000 0.260 6 Q C -0.611 175.474 176.000 0.143 0.000 0.964 6 Q CA -0.100 55.808 55.803 0.175 0.000 0.880 6 Q CB 1.974 30.899 28.738 0.313 0.000 1.286 6 Q HN 0.946 nan 8.270 nan 0.000 0.445 7 S N 1.723 117.469 115.700 0.077 0.000 4.341 7 S HA 0.607 5.077 4.470 -0.000 0.000 0.223 7 S C 1.266 175.953 174.600 0.145 0.000 1.085 7 S CA -0.180 58.096 58.200 0.127 0.000 1.732 7 S CB -0.356 62.935 63.200 0.151 0.000 0.999 7 S HN 0.692 nan 8.310 nan 0.000 0.742 8 G N 0.928 109.822 108.800 0.156 0.000 2.679 8 G HA2 0.218 4.178 3.960 -0.000 0.000 0.217 8 G HA3 0.218 4.178 3.960 -0.000 0.000 0.217 8 G C 0.948 175.910 174.900 0.103 0.000 1.267 8 G CA 1.108 46.288 45.100 0.134 0.000 0.799 8 G HN 1.602 nan 8.290 nan 0.000 0.606 9 G N -1.489 107.358 108.800 0.078 0.000 5.070 9 G HA2 0.502 4.462 3.960 -0.000 0.000 0.249 9 G HA3 0.502 4.462 3.960 -0.000 0.000 0.249 9 G C -0.166 174.738 174.900 0.007 0.000 0.931 9 G CA -0.131 44.997 45.100 0.048 0.000 0.753 9 G HN 0.535 nan 8.290 nan 0.000 0.320 10 K N -0.077 120.313 120.400 -0.017 0.000 2.439 10 K HA 0.691 5.011 4.320 -0.000 0.000 0.260 10 K C -0.403 176.067 176.600 -0.217 0.000 1.032 10 K CA -0.708 55.505 56.287 -0.123 0.000 0.882 10 K CB 1.314 33.712 32.500 -0.171 0.000 1.420 10 K HN 0.101 nan 8.250 nan 0.000 0.455 11 Q N 0.260 119.850 119.800 -0.349 0.000 2.240 11 Q HA 0.512 4.852 4.340 -0.000 0.000 0.260 11 Q C -1.041 174.520 176.000 -0.731 0.000 1.018 11 Q CA -0.932 54.626 55.803 -0.409 0.000 0.898 11 Q CB 1.642 30.231 28.738 -0.249 0.000 1.301 11 Q HN 0.502 nan 8.270 nan 0.000 0.469 12 H N 0.080 118.820 119.070 -0.551 0.000 3.181 12 H HA 0.171 4.727 4.556 -0.000 0.000 0.331 12 H C -1.143 174.022 175.328 -0.272 0.000 0.988 12 H CA -0.582 55.203 56.048 -0.440 0.000 1.449 12 H CB 1.166 30.582 29.762 -0.576 0.000 1.749 12 H HN 0.212 nan 8.280 nan 0.000 0.501 13 R N 3.659 124.137 120.500 -0.036 0.000 2.357 13 R HA 0.248 4.588 4.340 -0.000 0.000 0.330 13 R C -1.152 175.238 176.300 0.150 0.000 1.102 13 R CA -0.063 56.067 56.100 0.051 0.000 0.974 13 R CB -0.119 30.181 30.300 -0.000 0.000 1.002 13 R HN 0.402 nan 8.270 nan 0.000 0.463 14 V N 3.828 123.870 119.914 0.214 0.000 2.531 14 V HA 0.220 4.340 4.120 -0.000 0.000 0.301 14 V C 0.349 176.562 176.094 0.198 0.000 1.034 14 V CA -0.375 62.053 62.300 0.214 0.000 0.865 14 V CB 2.040 34.015 31.823 0.254 0.000 0.995 14 V HN 0.939 nan 8.190 nan 0.000 0.424 15 S N 4.439 120.223 115.700 0.139 0.000 2.375 15 S HA 0.266 4.736 4.470 -0.000 0.000 0.231 15 S C 0.098 174.742 174.600 0.075 0.000 1.319 15 S CA 0.528 58.778 58.200 0.082 0.000 0.983 15 S CB 0.274 63.494 63.200 0.034 0.000 0.889 15 S HN 0.976 nan 8.310 nan 0.000 0.489 16 E N -1.036 119.189 120.200 0.041 0.000 2.182 16 E HA 0.582 4.932 4.350 -0.000 0.000 0.258 16 E C 0.118 176.733 176.600 0.025 0.000 0.879 16 E CA -0.487 55.933 56.400 0.034 0.000 0.754 16 E CB 0.936 30.648 29.700 0.020 0.000 1.162 16 E HN 0.870 nan 8.360 nan 0.000 0.419 17 G N 3.367 112.183 108.800 0.027 0.000 2.255 17 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.196 17 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.196 17 G C -0.127 174.788 174.900 0.025 0.000 0.998 17 G CA 0.017 45.129 45.100 0.020 0.000 0.656 17 G HN 0.646 nan 8.290 nan 0.000 0.490 18 Q N 1.123 120.946 119.800 0.037 0.000 2.230 18 Q HA 0.741 5.081 4.340 -0.000 0.000 0.253 18 Q C -0.213 175.814 176.000 0.046 0.000 0.919 18 Q CA -0.477 55.351 55.803 0.042 0.000 0.908 18 Q CB 1.473 30.241 28.738 0.050 0.000 1.245 18 Q HN 0.084 nan 8.270 nan 0.000 0.437 19 T N 1.158 115.736 114.554 0.041 0.000 2.849 19 T HA 0.479 4.829 4.350 -0.000 0.000 0.284 19 T C -0.399 174.329 174.700 0.045 0.000 1.004 19 T CA -0.535 61.585 62.100 0.034 0.000 1.021 19 T CB 1.011 69.894 68.868 0.025 0.000 1.013 19 T HN 0.454 nan 8.240 nan 0.000 0.527 20 V N 1.682 121.612 119.914 0.026 0.000 2.932 20 V HA 0.466 4.586 4.120 -0.000 0.000 0.307 20 V C -0.239 175.849 176.094 -0.011 0.000 1.147 20 V CA -1.203 61.103 62.300 0.010 0.000 0.951 20 V CB 2.295 34.099 31.823 -0.033 0.000 1.031 20 V HN 0.914 nan 8.190 nan 0.000 0.426 21 R N 5.152 125.689 120.500 0.062 0.000 2.457 21 R HA 0.912 5.252 4.340 -0.000 0.000 0.284 21 R C -1.225 175.117 176.300 0.071 0.000 1.024 21 R CA -0.409 55.799 56.100 0.181 0.000 1.025 21 R CB 1.381 31.959 30.300 0.463 0.000 1.063 21 R HN 0.710 nan 8.270 nan 0.000 0.493 22 L N -1.865 119.425 121.223 0.111 0.000 2.724 22 L HA 0.453 4.793 4.340 -0.000 0.000 0.258 22 L C -1.050 175.917 176.870 0.160 0.000 0.967 22 L CA -1.518 53.393 54.840 0.118 0.000 0.891 22 L CB 1.898 43.963 42.059 0.010 0.000 1.456 22 L HN 0.505 nan 8.230 nan 0.000 0.416 23 E N 1.446 121.756 120.200 0.182 0.000 2.467 23 E HA -0.025 4.325 4.350 -0.000 0.000 0.264 23 E C -0.397 176.297 176.600 0.156 0.000 1.020 23 E CA 0.001 56.516 56.400 0.191 0.000 0.945 23 E CB 0.541 30.340 29.700 0.165 0.000 0.942 23 E HN 0.562 nan 8.360 nan 0.000 0.449 24 K N 2.278 122.788 120.400 0.182 0.000 2.548 24 K HA -0.113 4.207 4.320 -0.000 0.000 0.277 24 K C -0.337 176.333 176.600 0.116 0.000 1.001 24 K CA 0.129 56.511 56.287 0.159 0.000 1.102 24 K CB 0.284 32.857 32.500 0.122 0.000 0.848 24 K HN 0.238 nan 8.250 nan 0.000 0.487 25 L N 3.376 124.673 121.223 0.124 0.000 2.375 25 L HA 0.191 4.531 4.340 -0.000 0.000 0.268 25 L C 0.270 177.236 176.870 0.161 0.000 1.058 25 L CA -0.070 54.845 54.840 0.125 0.000 0.803 25 L CB 1.494 43.599 42.059 0.077 0.000 1.212 25 L HN 0.734 nan 8.230 nan 0.000 0.451 26 D N 2.133 122.579 120.400 0.076 0.000 3.085 26 D HA 0.242 4.882 4.640 -0.000 0.000 0.243 26 D C 0.469 176.781 176.300 0.020 0.000 1.232 26 D CA 0.169 54.184 54.000 0.026 0.000 0.913 26 D CB 0.603 41.404 40.800 0.001 0.000 1.108 26 D HN 0.171 nan 8.370 nan 0.000 0.468 27 I N -0.324 120.289 120.570 0.072 0.000 3.971 27 I HA 0.727 4.897 4.170 -0.000 0.000 0.253 27 I C 0.036 176.159 176.117 0.010 0.000 1.103 27 I CA -1.421 59.908 61.300 0.049 0.000 1.343 27 I CB 0.312 38.358 38.000 0.078 0.000 1.364 27 I HN -0.100 nan 8.210 nan 0.000 0.444 28 A N -0.522 122.325 122.820 0.045 0.000 2.566 28 A HA 0.600 4.920 4.320 -0.000 0.000 0.297 28 A C 0.183 177.801 177.584 0.056 0.000 1.059 28 A CA 0.322 52.355 52.037 -0.007 0.000 0.691 28 A CB 0.877 19.849 19.000 -0.047 0.000 1.282 28 A HN 0.800 nan 8.150 nan 0.000 0.401 29 T N 0.964 115.554 114.554 0.061 0.000 13.084 29 T HA -0.318 4.032 4.350 -0.000 0.000 0.413 29 T C 1.101 175.840 174.700 0.064 0.000 1.448 29 T CA 2.842 64.984 62.100 0.069 0.000 2.331 29 T CB -1.259 67.625 68.868 0.026 0.000 2.773 29 T HN 2.306 nan 8.240 nan 0.000 0.614 30 G N 1.587 110.404 108.800 0.028 0.000 4.040 30 G HA2 0.584 4.544 3.960 -0.000 0.000 0.328 30 G HA3 0.584 4.544 3.960 -0.000 0.000 0.328 30 G C -0.409 174.488 174.900 -0.005 0.000 1.503 30 G CA 0.010 45.115 45.100 0.009 0.000 0.909 30 G HN 0.624 nan 8.290 nan 0.000 0.495 31 E N 0.857 121.052 120.200 -0.009 0.000 3.361 31 E HA 0.649 4.999 4.350 -0.000 0.000 0.379 31 E C -0.360 176.212 176.600 -0.047 0.000 0.442 31 E CA -0.316 56.069 56.400 -0.026 0.000 2.366 31 E CB 1.263 30.948 29.700 -0.025 0.000 2.164 31 E HN 0.208 nan 8.360 nan 0.000 0.446 32 T N 0.861 115.375 114.554 -0.067 0.000 2.991 32 T HA 0.441 4.791 4.350 -0.000 0.000 0.303 32 T C -1.445 173.168 174.700 -0.145 0.000 1.015 32 T CA -0.680 61.362 62.100 -0.097 0.000 1.007 32 T CB 1.345 70.162 68.868 -0.086 0.000 1.034 32 T HN 0.337 nan 8.240 nan 0.000 0.446 33 V N 0.810 120.597 119.914 -0.212 0.000 2.709 33 V HA 0.811 4.931 4.120 -0.000 0.000 0.308 33 V C -1.003 174.782 176.094 -0.516 0.000 1.062 33 V CA -0.929 61.154 62.300 -0.361 0.000 0.901 33 V CB 2.121 33.694 31.823 -0.418 0.000 1.003 33 V HN 0.866 nan 8.190 nan 0.000 0.425 34 E N 3.799 123.659 120.200 -0.566 0.000 2.234 34 E HA 0.556 4.906 4.350 -0.000 0.000 0.266 34 E C -1.799 174.417 176.600 -0.640 0.000 0.877 34 E CA -0.488 55.605 56.400 -0.510 0.000 0.758 34 E CB 2.530 32.073 29.700 -0.262 0.000 1.170 34 E HN 0.722 nan 8.360 nan 0.000 0.415 35 F N 1.610 121.419 119.950 -0.236 0.000 2.359 35 F HA 0.298 4.825 4.527 -0.000 0.000 0.355 35 F C 1.162 176.820 175.800 -0.236 0.000 1.132 35 F CA -0.534 57.311 58.000 -0.259 0.000 1.246 35 F CB 0.749 39.526 39.000 -0.371 0.000 1.569 35 F HN 0.635 nan 8.300 nan 0.000 0.561 36 A N 1.182 123.946 122.820 -0.094 0.000 2.172 36 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 36 A C 0.803 178.317 177.584 -0.117 0.000 1.154 36 A CA 0.565 52.551 52.037 -0.085 0.000 0.701 36 A CB -0.749 18.203 19.000 -0.080 0.000 0.789 36 A HN 0.613 nan 8.150 nan 0.000 0.465 37 E N 0.088 120.117 120.200 -0.286 0.000 1.986 37 E HA 0.473 4.823 4.350 -0.000 0.000 0.264 37 E C -0.687 175.535 176.600 -0.629 0.000 1.023 37 E CA -0.521 55.456 56.400 -0.706 0.000 0.834 37 E CB 0.642 29.439 29.700 -1.506 0.000 1.111 37 E HN 0.063 nan 8.360 nan 0.000 0.417 38 V N 4.550 124.520 119.914 0.093 0.000 2.555 38 V HA 0.388 4.508 4.120 -0.000 0.000 0.302 38 V C -0.106 176.281 176.094 0.488 0.000 1.038 38 V CA -1.019 61.492 62.300 0.351 0.000 0.887 38 V CB 1.187 33.136 31.823 0.210 0.000 0.991 38 V HN 0.801 nan 8.190 nan 0.000 0.434 39 L N 4.355 125.843 121.223 0.442 0.000 2.912 39 L HA 0.712 5.052 4.340 -0.000 0.000 0.240 39 L C -0.127 176.810 176.870 0.113 0.000 1.262 39 L CA 0.066 55.027 54.840 0.202 0.000 1.058 39 L CB -0.013 42.062 42.059 0.026 0.000 1.383 39 L HN 0.730 nan 8.230 nan 0.000 0.512 40 M N 1.487 121.171 119.600 0.140 0.000 2.636 40 M HA 0.322 4.802 4.480 -0.000 0.000 0.250 40 M C -2.491 173.892 176.300 0.140 0.000 0.858 40 M CA -0.247 55.115 55.300 0.103 0.000 0.851 40 M CB 1.576 34.206 32.600 0.050 0.000 1.784 40 M HN 0.065 nan 8.290 nan 0.000 0.594 41 I N 2.191 122.841 120.570 0.133 0.000 2.730 41 I HA 0.666 4.836 4.170 -0.000 0.000 0.298 41 I C 0.420 176.636 176.117 0.165 0.000 1.089 41 I CA -0.308 61.082 61.300 0.151 0.000 1.041 41 I CB 1.478 39.545 38.000 0.112 0.000 1.235 41 I HN 0.938 nan 8.210 nan 0.000 0.423 42 A N 5.089 128.016 122.820 0.178 0.000 2.536 42 A HA 0.222 4.542 4.320 -0.000 0.000 0.219 42 A C 1.141 178.766 177.584 0.068 0.000 1.926 42 A CA 1.247 53.380 52.037 0.159 0.000 0.710 42 A CB -0.546 18.485 19.000 0.052 0.000 1.364 42 A HN 0.989 nan 8.150 nan 0.000 0.522 43 N N -1.107 117.603 118.700 0.017 0.000 1.347 43 N HA -0.287 4.453 4.740 -0.000 0.000 0.141 43 N C 1.349 176.865 175.510 0.010 0.000 0.677 43 N CA 2.338 55.392 53.050 0.007 0.000 1.016 43 N CB -1.797 36.702 38.487 0.018 0.000 1.268 43 N HN 1.016 nan 8.380 nan 0.000 0.487 44 G N 0.489 109.300 108.800 0.018 0.000 2.395 44 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.214 44 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.214 44 G C 0.495 175.412 174.900 0.028 0.000 1.177 44 G CA 1.279 46.390 45.100 0.018 0.000 0.794 44 G HN 0.827 nan 8.290 nan 0.000 0.532 45 E N 0.206 120.429 120.200 0.037 0.000 2.314 45 E HA 0.200 4.550 4.350 -0.000 0.000 0.272 45 E C -1.192 175.444 176.600 0.060 0.000 0.884 45 E CA -0.587 55.840 56.400 0.045 0.000 0.753 45 E CB 2.024 31.745 29.700 0.034 0.000 1.213 45 E HN 0.222 nan 8.360 nan 0.000 0.432 46 E N 2.324 122.567 120.200 0.073 0.000 2.585 46 E HA 0.013 4.363 4.350 -0.000 0.000 0.252 46 E C -0.553 176.084 176.600 0.062 0.000 0.981 46 E CA 0.075 56.525 56.400 0.083 0.000 0.943 46 E CB 0.544 30.286 29.700 0.070 0.000 0.923 46 E HN 0.117 nan 8.360 nan 0.000 0.486 47 V N 6.812 126.768 119.914 0.069 0.000 2.222 47 V HA 0.036 4.156 4.120 -0.000 0.000 0.253 47 V C -0.387 175.739 176.094 0.053 0.000 1.210 47 V CA -0.431 61.903 62.300 0.057 0.000 1.079 47 V CB -0.202 31.659 31.823 0.063 0.000 1.265 47 V HN 0.549 nan 8.190 nan 0.000 0.494 48 K N 3.915 124.336 120.400 0.036 0.000 2.382 48 K HA 0.344 4.664 4.320 -0.000 0.000 0.275 48 K C -0.110 176.502 176.600 0.021 0.000 1.009 48 K CA -0.168 56.131 56.287 0.021 0.000 0.970 48 K CB 0.245 32.749 32.500 0.008 0.000 0.934 48 K HN 0.646 nan 8.250 nan 0.000 0.479 49 I N -0.971 119.605 120.570 0.010 0.000 2.269 49 I HA 0.320 4.490 4.170 -0.000 0.000 0.293 49 I C 1.068 177.176 176.117 -0.016 0.000 1.106 49 I CA -0.388 60.916 61.300 0.006 0.000 1.248 49 I CB 0.900 38.900 38.000 -0.001 0.000 1.444 49 I HN 0.682 nan 8.210 nan 0.000 0.497 50 G N 5.546 114.344 108.800 -0.004 0.000 2.462 50 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.220 50 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.220 50 G C 0.690 175.576 174.900 -0.023 0.000 1.121 50 G CA 1.202 46.295 45.100 -0.011 0.000 0.758 50 G HN 0.690 nan 8.290 nan 0.000 0.559 51 V N -4.626 115.275 119.914 -0.023 0.000 3.126 51 V HA 0.641 4.761 4.120 -0.000 0.000 0.314 51 V C -2.870 173.169 176.094 -0.093 0.000 1.138 51 V CA -3.289 58.987 62.300 -0.038 0.000 1.034 51 V CB 1.700 33.523 31.823 -0.001 0.000 1.075 51 V HN -0.187 nan 8.190 nan 0.000 0.442 52 P HA 0.267 nan 4.420 nan 0.000 0.256 52 P C -1.034 176.050 177.300 -0.360 0.000 1.189 52 P CA 0.610 63.437 63.100 -0.455 0.000 0.808 52 P CB -0.864 30.624 31.700 -0.353 0.000 0.793 53 F N -0.323 119.652 119.950 0.041 0.000 2.114 53 F HA -0.205 4.322 4.527 -0.000 0.000 0.482 53 F C 0.638 176.463 175.800 0.042 0.000 1.246 53 F CA -0.335 57.696 58.000 0.052 0.000 1.550 53 F CB -1.517 37.522 39.000 0.065 0.000 2.476 53 F HN 0.126 nan 8.300 nan 0.000 0.725 54 V N 5.593 125.628 119.914 0.201 0.000 2.655 54 V HA 0.097 4.217 4.120 -0.000 0.000 0.300 54 V C 1.346 177.516 176.094 0.127 0.000 1.044 54 V CA 0.384 62.760 62.300 0.127 0.000 1.095 54 V CB 0.857 32.739 31.823 0.098 0.000 0.952 54 V HN 0.921 nan 8.190 nan 0.000 0.485 55 D N 5.311 125.768 120.400 0.094 0.000 2.421 55 D HA -0.161 4.479 4.640 -0.000 0.000 0.195 55 D C 1.129 177.469 176.300 0.067 0.000 1.022 55 D CA 1.776 55.822 54.000 0.077 0.000 0.871 55 D CB -1.201 39.632 40.800 0.054 0.000 1.026 55 D HN 0.780 nan 8.370 nan 0.000 0.462 56 G N -0.714 108.119 108.800 0.055 0.000 2.593 56 G HA2 0.343 4.303 3.960 -0.000 0.000 0.279 56 G HA3 0.343 4.303 3.960 -0.000 0.000 0.279 56 G C 0.649 175.580 174.900 0.052 0.000 1.329 56 G CA 1.048 46.175 45.100 0.044 0.000 1.036 56 G HN 1.141 nan 8.290 nan 0.000 0.555 57 G N -2.846 105.978 108.800 0.040 0.000 3.276 57 G HA2 0.295 4.255 3.960 -0.000 0.000 0.679 57 G HA3 0.295 4.255 3.960 -0.000 0.000 0.679 57 G C -0.472 174.447 174.900 0.032 0.000 0.911 57 G CA 0.135 45.261 45.100 0.044 0.000 0.797 57 G HN 1.939 nan 8.290 nan 0.000 0.503 58 V N 4.785 124.707 119.914 0.014 0.000 2.733 58 V HA 0.765 4.885 4.120 -0.000 0.000 0.306 58 V C 0.234 176.320 176.094 -0.014 0.000 1.084 58 V CA -1.281 61.013 62.300 -0.011 0.000 0.905 58 V CB 1.575 33.378 31.823 -0.033 0.000 1.010 58 V HN 0.885 nan 8.190 nan 0.000 0.424 59 I N 5.850 126.410 120.570 -0.017 0.000 2.396 59 I HA 0.495 4.665 4.170 -0.000 0.000 0.292 59 I C 0.022 176.103 176.117 -0.060 0.000 0.999 59 I CA -0.532 60.750 61.300 -0.029 0.000 1.310 59 I CB 1.362 39.313 38.000 -0.082 0.000 1.404 59 I HN 0.552 nan 8.210 nan 0.000 0.496 60 K N 4.690 125.053 120.400 -0.062 0.000 2.207 60 K HA 0.828 5.148 4.320 -0.000 0.000 0.255 60 K C -0.897 175.658 176.600 -0.076 0.000 0.941 60 K CA -0.580 55.651 56.287 -0.093 0.000 0.825 60 K CB 2.304 34.763 32.500 -0.069 0.000 1.119 60 K HN 0.734 nan 8.250 nan 0.000 0.430 61 A N 1.857 124.611 122.820 -0.110 0.000 2.398 61 A HA 0.288 4.608 4.320 -0.000 0.000 0.301 61 A C -1.279 176.263 177.584 -0.070 0.000 1.041 61 A CA -0.637 51.360 52.037 -0.066 0.000 0.711 61 A CB 1.147 20.134 19.000 -0.023 0.000 1.240 61 A HN 0.809 nan 8.150 nan 0.000 0.420 62 E N 2.919 123.094 120.200 -0.043 0.000 1.993 62 E HA 0.425 4.775 4.350 -0.000 0.000 0.271 62 E C -0.813 175.763 176.600 -0.041 0.000 1.008 62 E CA -0.459 55.917 56.400 -0.040 0.000 0.814 62 E CB 0.529 30.213 29.700 -0.027 0.000 1.098 62 E HN 0.471 nan 8.360 nan 0.000 0.407 63 V N 4.642 124.527 119.914 -0.048 0.000 2.493 63 V HA -0.005 4.115 4.120 -0.000 0.000 0.292 63 V C 0.267 176.333 176.094 -0.047 0.000 1.016 63 V CA -0.114 62.152 62.300 -0.056 0.000 1.097 63 V CB 0.715 32.514 31.823 -0.039 0.000 0.947 63 V HN 0.455 nan 8.190 nan 0.000 0.479 64 V N 4.267 124.135 119.914 -0.076 0.000 2.260 64 V HA 0.741 4.861 4.120 -0.000 0.000 0.263 64 V C 0.372 176.418 176.094 -0.081 0.000 1.036 64 V CA -0.107 62.158 62.300 -0.058 0.000 0.874 64 V CB -0.067 31.727 31.823 -0.048 0.000 1.116 64 V HN 1.482 nan 8.190 nan 0.000 0.454 65 A N 2.311 125.117 122.820 -0.022 0.000 2.434 65 A HA -0.112 4.208 4.320 -0.000 0.000 0.686 65 A C -0.270 177.291 177.584 -0.038 0.000 0.139 65 A CA -0.050 52.011 52.037 0.041 0.000 0.029 65 A CB -1.297 17.719 19.000 0.027 0.000 3.971 65 A HN 0.958 nan 8.150 nan 0.000 0.548 66 H N 0.650 119.704 119.070 -0.026 0.000 2.511 66 H HA 0.687 5.243 4.556 -0.000 0.000 0.346 66 H C 1.030 176.431 175.328 0.123 0.000 1.128 66 H CA 0.728 56.790 56.048 0.022 0.000 1.342 66 H CB 1.294 31.146 29.762 0.150 0.000 1.470 66 H HN 1.389 nan 8.280 nan 0.000 0.546 67 G N 0.320 109.321 108.800 0.334 0.000 2.749 67 G HA2 0.614 4.574 3.960 -0.000 0.000 0.300 67 G HA3 0.614 4.574 3.960 -0.000 0.000 0.300 67 G C -1.319 173.776 174.900 0.326 0.000 1.352 67 G CA -1.083 44.232 45.100 0.359 0.000 0.789 67 G HN 0.495 nan 8.290 nan 0.000 0.509 68 R N -0.308 120.218 120.500 0.044 0.000 2.539 68 R HA 0.491 4.831 4.340 -0.000 0.000 0.295 68 R C 0.457 176.633 176.300 -0.206 0.000 1.138 68 R CA -0.395 55.573 56.100 -0.221 0.000 0.936 68 R CB 1.741 31.704 30.300 -0.562 0.000 1.182 68 R HN 0.835 nan 8.270 nan 0.000 0.459 69 G N 1.557 110.189 108.800 -0.280 0.000 2.631 69 G HA2 0.069 4.029 3.960 -0.000 0.000 0.271 69 G HA3 0.069 4.029 3.960 -0.000 0.000 0.271 69 G C -0.411 174.377 174.900 -0.185 0.000 1.302 69 G CA -0.545 44.391 45.100 -0.274 0.000 1.002 69 G HN 0.475 nan 8.290 nan 0.000 0.519 70 E N -0.069 120.045 120.200 -0.143 0.000 2.502 70 E HA 0.167 4.517 4.350 -0.000 0.000 0.261 70 E C 0.452 177.001 176.600 -0.084 0.000 0.974 70 E CA 0.320 56.662 56.400 -0.098 0.000 0.936 70 E CB 0.373 30.028 29.700 -0.074 0.000 0.926 70 E HN 0.534 nan 8.360 nan 0.000 0.459 71 K N 0.665 121.022 120.400 -0.071 0.000 2.298 71 K HA 0.337 4.657 4.320 -0.000 0.000 0.280 71 K C -0.440 176.152 176.600 -0.013 0.000 1.032 71 K CA -0.821 55.437 56.287 -0.047 0.000 0.958 71 K CB 0.714 33.184 32.500 -0.050 0.000 0.978 71 K HN 0.300 nan 8.250 nan 0.000 0.472 72 V N -0.401 119.529 119.914 0.025 0.000 2.409 72 V HA 0.415 4.535 4.120 -0.000 0.000 0.291 72 V C -0.645 175.466 176.094 0.028 0.000 1.020 72 V CA -1.188 61.125 62.300 0.023 0.000 0.848 72 V CB 1.121 32.962 31.823 0.029 0.000 0.990 72 V HN 0.644 nan 8.190 nan 0.000 0.430 73 K N 4.428 124.833 120.400 0.008 0.000 2.298 73 K HA 0.650 4.970 4.320 -0.000 0.000 0.280 73 K C -0.548 176.053 176.600 0.003 0.000 1.032 73 K CA 0.086 56.376 56.287 0.006 0.000 0.958 73 K CB 0.786 33.283 32.500 -0.006 0.000 0.978 73 K HN 0.803 nan 8.250 nan 0.000 0.472 74 I N 2.343 122.917 120.570 0.006 0.000 2.603 74 I HA 0.457 4.627 4.170 -0.000 0.000 0.300 74 I C -0.876 175.241 176.117 -0.001 0.000 1.017 74 I CA -1.285 60.015 61.300 -0.001 0.000 1.098 74 I CB 1.951 39.949 38.000 -0.003 0.000 1.279 74 I HN 0.197 nan 8.210 nan 0.000 0.437 75 V N 2.201 122.113 119.914 -0.004 0.000 2.707 75 V HA 0.302 4.422 4.120 -0.000 0.000 0.271 75 V C -0.691 175.405 176.094 0.004 0.000 1.013 75 V CA -0.926 61.371 62.300 -0.005 0.000 0.908 75 V CB 0.892 32.702 31.823 -0.022 0.000 1.051 75 V HN 0.832 nan 8.190 nan 0.000 0.476 76 K N 3.859 124.255 120.400 -0.007 0.000 2.206 76 K HA 0.542 4.862 4.320 -0.000 0.000 0.268 76 K C -0.866 175.655 176.600 -0.132 0.000 1.111 76 K CA -0.388 55.882 56.287 -0.029 0.000 0.955 76 K CB 1.131 33.630 32.500 -0.002 0.000 1.406 76 K HN 0.632 nan 8.250 nan 0.000 0.427 77 F N 2.626 122.431 119.950 -0.241 0.000 2.375 77 F HA 0.279 4.806 4.527 -0.000 0.000 0.333 77 F C 0.083 175.715 175.800 -0.280 0.000 1.104 77 F CA -0.889 56.925 58.000 -0.311 0.000 1.149 77 F CB 1.142 40.038 39.000 -0.172 0.000 1.190 77 F HN 0.493 nan 8.300 nan 0.000 0.533 78 R N 6.324 126.222 120.500 -1.004 0.000 2.407 78 R HA 0.287 4.627 4.340 -0.000 0.000 0.298 78 R C -0.684 175.168 176.300 -0.748 0.000 1.166 78 R CA -0.860 54.877 56.100 -0.604 0.000 1.006 78 R CB 0.649 30.855 30.300 -0.157 0.000 1.145 78 R HN 0.846 nan 8.270 nan 0.000 0.538 79 R N 2.170 122.297 120.500 -0.622 0.000 2.827 79 R HA 0.135 4.475 4.340 -0.000 0.000 0.269 79 R C 0.322 176.508 176.300 -0.189 0.000 1.048 79 R CA -0.156 55.702 56.100 -0.404 0.000 1.173 79 R CB 0.398 30.631 30.300 -0.112 0.000 1.070 79 R HN 0.770 nan 8.270 nan 0.000 0.498 80 R N -0.319 120.132 120.500 -0.080 0.000 1.373 80 R HA -0.207 4.133 4.340 -0.000 0.000 0.053 80 R C 0.366 176.671 176.300 0.007 0.000 0.951 80 R CA 2.312 58.401 56.100 -0.018 0.000 1.972 80 R CB -1.567 28.722 30.300 -0.018 0.000 0.285 80 R HN 0.674 nan 8.270 nan 0.000 0.723 81 K N 0.852 121.241 120.400 -0.018 0.000 2.790 81 K HA 0.098 4.418 4.320 -0.000 0.000 0.229 81 K C -0.743 175.919 176.600 0.103 0.000 1.040 81 K CA 0.683 56.994 56.287 0.040 0.000 1.211 81 K CB -0.688 31.828 32.500 0.027 0.000 1.002 81 K HN 0.542 nan 8.250 nan 0.000 0.479 82 H N -0.214 118.857 119.070 0.002 0.000 2.385 82 H HA -0.293 4.263 4.556 -0.000 0.000 0.319 82 H C -1.596 173.806 175.328 0.123 0.000 0.985 82 H CA 0.957 57.036 56.048 0.051 0.000 1.067 82 H CB -1.702 28.091 29.762 0.051 0.000 1.610 82 H HN 0.430 nan 8.280 nan 0.000 0.361 83 Y N 3.793 123.955 120.300 -0.229 0.000 2.313 83 Y HA 0.441 4.991 4.550 -0.000 0.000 0.320 83 Y C -1.418 174.398 175.900 -0.140 0.000 1.171 83 Y CA -0.616 57.338 58.100 -0.242 0.000 1.093 83 Y CB 0.865 39.197 38.460 -0.214 0.000 1.224 83 Y HN 0.661 nan 8.280 nan 0.000 0.421 84 R N 5.031 125.389 120.500 -0.236 0.000 2.740 84 R HA 0.722 5.062 4.340 -0.000 0.000 0.273 84 R C -2.219 174.039 176.300 -0.071 0.000 0.998 84 R CA -1.238 54.786 56.100 -0.127 0.000 0.900 84 R CB 2.778 33.254 30.300 0.293 0.000 1.223 84 R HN 0.641 nan 8.270 nan 0.000 0.466 85 K N 2.154 122.516 120.400 -0.064 0.000 2.561 85 K HA 0.218 4.538 4.320 -0.000 0.000 0.254 85 K C -1.657 174.951 176.600 0.014 0.000 0.942 85 K CA -0.516 55.786 56.287 0.025 0.000 0.818 85 K CB 2.348 34.904 32.500 0.093 0.000 1.306 85 K HN 0.713 nan 8.250 nan 0.000 0.435 86 Q N 1.838 121.652 119.800 0.024 0.000 2.345 86 Q HA 0.449 4.789 4.340 -0.000 0.000 0.268 86 Q C -1.240 174.775 176.000 0.025 0.000 1.054 86 Q CA -0.687 55.124 55.803 0.013 0.000 0.835 86 Q CB 2.662 31.401 28.738 0.002 0.000 1.339 86 Q HN 0.524 nan 8.270 nan 0.000 0.447 87 Q N -0.110 119.704 119.800 0.023 0.000 2.565 87 Q HA 0.807 5.147 4.340 -0.000 0.000 0.294 87 Q C -1.289 174.734 176.000 0.038 0.000 1.005 87 Q CA -0.868 54.955 55.803 0.034 0.000 0.771 87 Q CB 2.099 30.860 28.738 0.039 0.000 1.486 87 Q HN 0.800 nan 8.270 nan 0.000 0.422 88 G N -0.097 108.736 108.800 0.056 0.000 2.630 88 G HA2 0.673 4.633 3.960 -0.000 0.000 0.296 88 G HA3 0.673 4.633 3.960 -0.000 0.000 0.296 88 G C -1.936 173.051 174.900 0.144 0.000 1.285 88 G CA -0.277 44.864 45.100 0.068 0.000 0.958 88 G HN 0.753 nan 8.290 nan 0.000 0.479 89 H N -1.312 117.754 119.070 -0.008 0.000 3.093 89 H HA 0.451 5.007 4.556 -0.000 0.000 0.312 89 H C 0.366 175.676 175.328 -0.030 0.000 1.213 89 H CA -0.560 55.486 56.048 -0.003 0.000 1.366 89 H CB 1.510 31.279 29.762 0.012 0.000 1.998 89 H HN 0.433 nan 8.280 nan 0.000 0.522 90 R N 1.579 121.688 120.500 -0.653 0.000 2.084 90 R HA 0.247 4.587 4.340 -0.000 0.000 0.209 90 R C -0.573 175.410 176.300 -0.528 0.000 1.173 90 R CA 1.018 56.828 56.100 -0.483 0.000 1.053 90 R CB 0.147 30.189 30.300 -0.430 0.000 0.948 90 R HN 0.760 nan 8.270 nan 0.000 0.460 91 Q N -1.143 118.266 119.800 -0.652 0.000 3.177 91 Q HA -0.174 4.166 4.340 -0.000 0.000 0.038 91 Q C -1.762 174.216 176.000 -0.037 0.000 1.678 91 Q CA 0.633 56.345 55.803 -0.152 0.000 0.268 91 Q CB -0.681 28.131 28.738 0.124 0.000 0.584 91 Q HN 0.256 nan 8.270 nan 0.000 0.322 92 W N 5.501 126.841 121.300 0.067 0.000 2.332 92 W HA 0.781 5.441 4.660 -0.000 0.000 0.351 92 W C 0.462 177.163 176.519 0.303 0.000 1.195 92 W CA 0.228 57.675 57.345 0.171 0.000 1.334 92 W CB 0.798 30.351 29.460 0.155 0.000 1.206 92 W HN 0.604 nan 8.180 nan 0.000 0.637 93 F N -0.539 119.600 119.950 0.314 0.000 2.741 93 F HA 0.760 5.287 4.527 -0.000 0.000 0.313 93 F C -0.600 175.269 175.800 0.116 0.000 1.153 93 F CA -1.061 57.048 58.000 0.182 0.000 0.931 93 F CB 1.459 40.523 39.000 0.107 0.000 1.335 93 F HN 0.378 nan 8.300 nan 0.000 0.460 94 T N -1.143 113.155 114.554 -0.426 0.000 2.888 94 T HA 0.713 5.063 4.350 -0.000 0.000 0.288 94 T C -1.770 172.503 174.700 -0.713 0.000 1.063 94 T CA -0.539 61.127 62.100 -0.723 0.000 1.010 94 T CB 2.154 70.611 68.868 -0.684 0.000 1.214 94 T HN 0.682 nan 8.240 nan 0.000 0.533 95 D N -0.228 119.855 120.400 -0.529 0.000 2.671 95 D HA 0.616 5.256 4.640 -0.000 0.000 0.232 95 D C -0.791 175.408 176.300 -0.169 0.000 1.114 95 D CA -0.411 53.407 54.000 -0.304 0.000 0.858 95 D CB 2.166 42.808 40.800 -0.263 0.000 1.544 95 D HN 0.768 nan 8.370 nan 0.000 0.471 96 V N -0.821 119.046 119.914 -0.079 0.000 2.876 96 V HA 0.538 4.657 4.120 -0.000 0.000 0.312 96 V C 0.345 176.436 176.094 -0.006 0.000 1.085 96 V CA -0.900 61.382 62.300 -0.030 0.000 0.945 96 V CB 2.249 34.091 31.823 0.032 0.000 1.017 96 V HN 0.560 nan 8.190 nan 0.000 0.428 97 K N 1.606 122.003 120.400 -0.006 0.000 2.374 97 K HA 0.404 4.724 4.320 -0.000 0.000 0.196 97 K C -0.204 176.404 176.600 0.013 0.000 1.023 97 K CA -0.306 55.983 56.287 0.004 0.000 1.103 97 K CB -0.025 32.473 32.500 -0.003 0.000 0.848 97 K HN 0.731 nan 8.250 nan 0.000 0.528 98 I N 1.971 122.549 120.570 0.013 0.000 7.907 98 I HA -0.283 3.887 4.170 -0.000 0.000 0.126 98 I C 1.134 177.254 176.117 0.005 0.000 1.799 98 I CA 0.916 62.224 61.300 0.014 0.000 2.135 98 I CB -1.219 36.807 38.000 0.044 0.000 3.645 98 I HN 0.375 nan 8.210 nan 0.000 0.198 99 T N 0.825 115.373 114.554 -0.011 0.000 2.894 99 T HA 0.415 4.765 4.350 -0.000 0.000 0.258 99 T C 0.892 175.587 174.700 -0.008 0.000 1.043 99 T CA 0.742 62.834 62.100 -0.012 0.000 1.141 99 T CB 0.262 69.116 68.868 -0.024 0.000 0.873 99 T HN 1.130 nan 8.240 nan 0.000 0.449 100 G N 0.112 108.906 108.800 -0.011 0.000 2.720 100 G HA2 0.595 4.555 3.960 -0.000 0.000 0.295 100 G HA3 0.595 4.555 3.960 -0.000 0.000 0.295 100 G C -1.677 173.223 174.900 -0.001 0.000 1.437 100 G CA -1.063 44.034 45.100 -0.005 0.000 0.886 100 G HN 0.364 nan 8.290 nan 0.000 0.509 101 I N 2.493 123.070 120.570 0.011 0.000 2.502 101 I HA 0.227 4.397 4.170 -0.000 0.000 0.276 101 I C 0.815 176.945 176.117 0.021 0.000 1.057 101 I CA -0.682 60.632 61.300 0.023 0.000 1.163 101 I CB 1.539 39.567 38.000 0.046 0.000 1.288 101 I HN 0.526 nan 8.210 nan 0.000 0.479 102 S N 4.687 120.394 115.700 0.012 0.000 2.537 102 S HA 0.501 4.971 4.470 -0.000 0.000 0.286 102 S C 0.589 175.203 174.600 0.023 0.000 1.299 102 S CA -0.594 57.612 58.200 0.011 0.000 1.067 102 S CB 1.173 64.374 63.200 0.002 0.000 0.864 102 S HN 0.612 nan 8.310 nan 0.000 0.494 103 A N 0.000 122.833 122.820 0.021 0.000 2.254 103 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 103 A CA 0.000 52.054 52.037 0.028 0.000 0.836 103 A CB 0.000 19.013 19.000 0.022 0.000 0.831 103 A HN 0.000 nan 8.150 nan 0.000 0.486