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 1b21_1_A DATA FIRST_RESID 2 DATA SEQUENCE QVINTFDGVA DYLQTYHKLP DNYITKSEAQ ALGWVASKGN LADVAPGKSI DATA SEQUENCE GGDIFSNREG KLPGKSGSTW READINYTSG FRNSDRILYS SNWLIYKTTD DATA SEQUENCE HYQTFTKIR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.976 176.000 -0.040 0.000 1.003 2 Q CA 0.000 55.787 55.803 -0.027 0.000 1.022 2 Q CB 0.000 28.728 28.738 -0.017 0.000 1.108 3 V N 1.716 121.598 119.914 -0.053 0.000 2.407 3 V HA 0.545 4.666 4.120 0.000 0.000 0.278 3 V C 0.321 176.374 176.094 -0.069 0.000 1.037 3 V CA -0.452 61.801 62.300 -0.078 0.000 0.900 3 V CB 1.062 32.827 31.823 -0.097 0.000 0.983 3 V HN 0.782 nan 8.190 nan 0.000 0.459 4 I N 6.395 126.916 120.570 -0.081 0.000 2.278 4 I HA 0.238 4.408 4.170 0.000 0.000 0.296 4 I C 0.668 176.768 176.117 -0.028 0.000 1.121 4 I CA 0.127 61.396 61.300 -0.051 0.000 1.267 4 I CB 0.054 37.999 38.000 -0.091 0.000 1.447 4 I HN 0.865 nan 8.210 nan 0.000 0.509 5 N N 3.106 121.793 118.700 -0.021 0.000 2.142 5 N HA -0.007 4.734 4.740 0.000 0.000 0.233 5 N C 0.126 175.606 175.510 -0.050 0.000 1.335 5 N CA -0.332 52.715 53.050 -0.007 0.000 0.837 5 N CB 0.144 38.584 38.487 -0.079 0.000 1.238 5 N HN 0.459 nan 8.380 nan 0.000 0.501 6 T N -2.781 111.751 114.554 -0.036 0.000 2.847 6 T HA 0.425 4.775 4.350 0.000 0.000 0.279 6 T C 1.017 175.691 174.700 -0.044 0.000 0.984 6 T CA -0.516 61.552 62.100 -0.052 0.000 0.988 6 T CB 0.552 69.437 68.868 0.027 0.000 1.040 6 T HN -0.138 nan 8.240 nan 0.000 0.528 7 F N 0.702 120.683 119.950 0.052 0.000 2.075 7 F HA -0.033 4.495 4.527 0.001 0.000 0.297 7 F C 2.466 178.297 175.800 0.052 0.000 1.113 7 F CA 1.670 59.703 58.000 0.054 0.000 1.218 7 F CB -0.525 38.500 39.000 0.043 0.000 0.984 7 F HN 0.585 nan 8.300 nan 0.000 0.472 8 D N -0.400 120.140 120.400 0.233 0.000 2.117 8 D HA -0.105 4.535 4.640 0.000 0.000 0.198 8 D C 2.511 178.878 176.300 0.112 0.000 0.982 8 D CA 1.475 55.560 54.000 0.142 0.000 0.828 8 D CB -0.927 39.935 40.800 0.103 0.000 0.967 8 D HN 0.344 nan 8.370 nan 0.000 0.464 9 G N 0.866 109.726 108.800 0.100 0.000 2.446 9 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 9 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 9 G C 1.858 176.828 174.900 0.116 0.000 1.168 9 G CA 0.840 45.997 45.100 0.096 0.000 0.771 9 G HN 0.239 nan 8.290 nan 0.000 0.551 10 V N 1.351 121.319 119.914 0.090 0.000 2.453 10 V HA -0.002 4.119 4.120 0.000 0.000 0.247 10 V C 3.260 179.406 176.094 0.088 0.000 1.048 10 V CA 1.683 64.024 62.300 0.068 0.000 1.049 10 V CB -0.656 31.174 31.823 0.011 0.000 0.672 10 V HN 0.476 nan 8.190 nan 0.000 0.457 11 A N 0.295 123.186 122.820 0.118 0.000 1.877 11 A HA -0.262 4.058 4.320 0.000 0.000 0.216 11 A C 2.004 179.628 177.584 0.067 0.000 1.186 11 A CA 2.147 54.254 52.037 0.117 0.000 0.620 11 A CB -0.688 18.396 19.000 0.140 0.000 0.822 11 A HN 0.508 nan 8.150 nan 0.000 0.443 12 D N -1.777 118.662 120.400 0.064 0.000 2.123 12 D HA -0.159 4.481 4.640 0.000 0.000 0.196 12 D C 1.690 177.982 176.300 -0.013 0.000 0.992 12 D CA 1.473 55.480 54.000 0.012 0.000 0.833 12 D CB -0.452 40.367 40.800 0.030 0.000 0.954 12 D HN 0.586 nan 8.370 nan 0.000 0.455 13 Y N 1.130 121.410 120.300 -0.033 0.000 2.145 13 Y HA -0.148 4.402 4.550 0.000 0.000 0.286 13 Y C 2.302 178.123 175.900 -0.132 0.000 1.145 13 Y CA 1.243 59.358 58.100 0.026 0.000 1.148 13 Y CB -0.349 38.141 38.460 0.049 0.000 0.981 13 Y HN -0.084 nan 8.280 nan 0.000 0.507 14 L N -0.245 120.982 121.223 0.006 0.000 2.012 14 L HA -0.315 4.025 4.340 0.000 0.000 0.210 14 L C 2.485 178.994 176.870 -0.601 0.000 1.073 14 L CA 1.814 56.494 54.840 -0.267 0.000 0.748 14 L CB -0.649 41.315 42.059 -0.157 0.000 0.891 14 L HN 0.293 nan 8.230 nan 0.000 0.431 15 Q N -0.967 118.615 119.800 -0.364 0.000 2.224 15 Q HA -0.154 4.187 4.340 0.000 0.000 0.203 15 Q C 2.138 177.714 176.000 -0.707 0.000 0.970 15 Q CA 1.935 57.495 55.803 -0.405 0.000 0.865 15 Q CB -0.033 28.630 28.738 -0.126 0.000 0.922 15 Q HN 0.707 nan 8.270 nan 0.000 0.445 16 T N -3.144 110.968 114.554 -0.736 0.000 3.004 16 T HA -0.029 4.321 4.350 0.000 0.000 0.243 16 T C 1.382 175.368 174.700 -1.190 0.000 1.020 16 T CA 0.398 61.956 62.100 -0.902 0.000 1.145 16 T CB -0.375 68.003 68.868 -0.817 0.000 0.876 16 T HN 0.161 nan 8.240 nan 0.000 0.449 17 Y N 1.056 120.840 120.300 -0.861 0.000 2.482 17 Y HA 0.321 4.871 4.550 0.001 0.000 0.270 17 Y C 0.413 175.967 175.900 -0.576 0.000 1.152 17 Y CA -0.680 57.007 58.100 -0.688 0.000 1.292 17 Y CB -0.648 37.349 38.460 -0.772 0.000 1.070 17 Y HN 0.454 nan 8.280 nan 0.000 0.528 18 H N 0.222 118.939 119.070 -0.589 0.000 2.770 18 H HA -0.209 4.347 4.556 0.000 0.000 0.309 18 H C -0.085 175.035 175.328 -0.347 0.000 1.206 18 H CA 0.854 56.337 56.048 -0.942 0.000 1.147 18 H CB -1.536 27.909 29.762 -0.530 0.000 1.422 18 H HN 0.459 nan 8.280 nan 0.000 0.420 19 K N -1.303 119.014 120.400 -0.138 0.000 2.736 19 K HA 0.434 4.755 4.320 0.000 0.000 0.290 19 K C -1.466 175.196 176.600 0.103 0.000 1.033 19 K CA -1.108 55.245 56.287 0.109 0.000 0.852 19 K CB 1.064 33.665 32.500 0.168 0.000 1.494 19 K HN 0.030 nan 8.250 nan 0.000 0.378 20 L N 1.876 123.120 121.223 0.035 0.000 2.418 20 L HA 0.428 4.768 4.340 0.000 0.000 0.265 20 L C -1.832 174.975 176.870 -0.106 0.000 1.143 20 L CA -1.943 52.835 54.840 -0.103 0.000 0.809 20 L CB 0.524 42.471 42.059 -0.185 0.000 1.124 20 L HN 0.622 nan 8.230 nan 0.000 0.456 21 P HA -0.042 nan 4.420 nan 0.000 0.271 21 P C -0.252 176.954 177.300 -0.156 0.000 1.238 21 P CA -0.234 62.459 63.100 -0.678 0.000 0.794 21 P CB 0.330 31.512 31.700 -0.864 0.000 0.959 22 D N 0.119 120.428 120.400 -0.152 0.000 2.350 22 D HA -0.151 4.489 4.640 0.000 0.000 0.216 22 D C 0.721 176.975 176.300 -0.077 0.000 0.968 22 D CA 0.789 54.748 54.000 -0.069 0.000 0.894 22 D CB -0.933 39.827 40.800 -0.067 0.000 0.909 22 D HN 0.388 nan 8.370 nan 0.000 0.520 23 N N -0.330 118.287 118.700 -0.138 0.000 2.383 23 N HA -0.102 4.638 4.740 0.000 0.000 0.192 23 N C -0.477 174.811 175.510 -0.369 0.000 1.141 23 N CA -0.217 52.688 53.050 -0.242 0.000 0.851 23 N CB -0.417 37.882 38.487 -0.313 0.000 0.976 23 N HN 0.176 nan 8.380 nan 0.000 0.465 24 Y N 1.393 121.641 120.300 -0.087 0.000 2.361 24 Y HA 0.535 5.086 4.550 0.001 0.000 0.332 24 Y C 0.666 176.542 175.900 -0.041 0.000 1.101 24 Y CA -1.007 57.056 58.100 -0.062 0.000 1.137 24 Y CB 1.366 39.802 38.460 -0.041 0.000 1.207 24 Y HN -0.025 nan 8.280 nan 0.000 0.463 25 I N -0.969 119.658 120.570 0.095 0.000 2.802 25 I HA 0.626 4.796 4.170 0.000 0.000 0.298 25 I C -0.164 175.985 176.117 0.055 0.000 1.176 25 I CA -1.180 60.150 61.300 0.050 0.000 1.025 25 I CB 2.178 40.173 38.000 -0.009 0.000 1.243 25 I HN 0.557 nan 8.210 nan 0.000 0.424 26 T N 0.356 114.948 114.554 0.064 0.000 2.748 26 T HA 0.276 4.626 4.350 0.000 0.000 0.304 26 T C 0.791 175.520 174.700 0.049 0.000 1.041 26 T CA -0.277 61.865 62.100 0.070 0.000 1.033 26 T CB 1.129 70.045 68.868 0.081 0.000 0.995 26 T HN 0.814 nan 8.240 nan 0.000 0.536 27 K N 0.139 120.586 120.400 0.079 0.000 2.057 27 K HA -0.101 4.219 4.320 0.000 0.000 0.207 27 K C 2.669 179.391 176.600 0.203 0.000 1.049 27 K CA 1.415 57.790 56.287 0.146 0.000 0.931 27 K CB -0.464 32.180 32.500 0.240 0.000 0.714 27 K HN 0.654 nan 8.250 nan 0.000 0.440 28 S N 0.951 116.737 115.700 0.144 0.000 2.402 28 S HA -0.144 4.326 4.470 0.000 0.000 0.229 28 S C 1.673 176.338 174.600 0.109 0.000 1.021 28 S CA 1.192 59.467 58.200 0.124 0.000 0.974 28 S CB -0.026 63.227 63.200 0.088 0.000 0.800 28 S HN 0.253 nan 8.310 nan 0.000 0.484 29 E N 0.686 120.940 120.200 0.090 0.000 2.072 29 E HA -0.015 4.335 4.350 0.000 0.000 0.190 29 E C 2.463 179.115 176.600 0.086 0.000 0.982 29 E CA 0.913 57.356 56.400 0.072 0.000 0.803 29 E CB -0.326 29.405 29.700 0.051 0.000 0.755 29 E HN 0.635 nan 8.360 nan 0.000 0.453 30 A N 1.361 124.239 122.820 0.097 0.000 1.865 30 A HA -0.297 4.023 4.320 0.000 0.000 0.217 30 A C 2.084 179.835 177.584 0.279 0.000 1.191 30 A CA 1.669 53.784 52.037 0.130 0.000 0.623 30 A CB -0.599 18.404 19.000 0.006 0.000 0.826 30 A HN 0.178 nan 8.150 nan 0.000 0.444 31 Q N -0.854 119.144 119.800 0.329 0.000 2.061 31 Q HA -0.134 4.206 4.340 0.000 0.000 0.204 31 Q C 2.405 178.482 176.000 0.129 0.000 0.984 31 Q CA 1.548 57.493 55.803 0.236 0.000 0.846 31 Q CB -0.407 28.433 28.738 0.171 0.000 0.902 31 Q HN 0.693 nan 8.270 nan 0.000 0.421 32 A N 0.509 123.392 122.820 0.105 0.000 2.019 32 A HA -0.136 4.184 4.320 0.000 0.000 0.219 32 A C 1.937 179.560 177.584 0.065 0.000 1.164 32 A CA 1.009 53.087 52.037 0.069 0.000 0.644 32 A CB -0.494 18.540 19.000 0.057 0.000 0.805 32 A HN 0.311 nan 8.150 nan 0.000 0.449 33 L N -1.950 119.322 121.223 0.081 0.000 2.395 33 L HA 0.117 4.458 4.340 0.000 0.000 0.218 33 L C 1.730 178.645 176.870 0.076 0.000 1.130 33 L CA 0.796 55.677 54.840 0.069 0.000 0.826 33 L CB -0.017 42.082 42.059 0.066 0.000 0.941 33 L HN 0.605 nan 8.230 nan 0.000 0.451 34 G N -1.996 106.863 108.800 0.098 0.000 2.198 34 G HA2 -0.241 3.719 3.960 0.000 0.000 0.156 34 G HA3 -0.241 3.719 3.960 0.000 0.000 0.156 34 G C -0.301 174.671 174.900 0.120 0.000 1.012 34 G CA -0.506 44.642 45.100 0.079 0.000 0.692 34 G HN 0.191 nan 8.290 nan 0.000 0.492 35 W N 2.149 123.441 121.300 -0.015 0.000 2.308 35 W HA 0.521 5.181 4.660 0.000 0.000 0.324 35 W C -0.303 176.207 176.519 -0.015 0.000 1.387 35 W CA -0.462 56.868 57.345 -0.025 0.000 1.250 35 W CB 0.843 30.284 29.460 -0.032 0.000 1.257 35 W HN 0.248 nan 8.180 nan 0.000 0.554 36 V N 9.565 129.178 119.914 -0.502 0.000 2.325 36 V HA 0.306 4.426 4.120 0.000 0.000 0.280 36 V C 1.122 176.761 176.094 -0.758 0.000 1.016 36 V CA -0.125 61.827 62.300 -0.579 0.000 0.818 36 V CB 0.253 31.932 31.823 -0.240 0.000 1.019 36 V HN 0.877 nan 8.190 nan 0.000 0.434 37 A N 4.148 126.300 122.820 -1.113 0.000 1.903 37 A HA -0.191 4.130 4.320 0.000 0.000 0.219 37 A C 2.331 179.916 177.584 0.000 0.000 1.191 37 A CA 2.576 54.293 52.037 -0.533 0.000 0.638 37 A CB -0.520 18.240 19.000 -0.400 0.000 0.823 37 A HN 1.114 nan 8.150 nan 0.000 0.451 38 S N -0.743 114.955 115.700 -0.003 0.000 2.507 38 S HA -0.062 4.408 4.470 0.000 0.000 0.235 38 S C 1.386 176.139 174.600 0.255 0.000 0.988 38 S CA 1.401 59.715 58.200 0.191 0.000 0.944 38 S CB -0.230 63.007 63.200 0.061 0.000 0.762 38 S HN 0.645 nan 8.310 nan 0.000 0.526 39 K N 0.468 120.884 120.400 0.026 0.000 2.353 39 K HA 0.303 4.623 4.320 0.000 0.000 0.195 39 K C 1.013 177.368 176.600 -0.408 0.000 1.031 39 K CA 0.267 56.519 56.287 -0.058 0.000 1.079 39 K CB 0.069 32.533 32.500 -0.059 0.000 0.857 39 K HN 0.405 nan 8.250 nan 0.000 0.535 40 G N 3.659 112.031 108.800 -0.713 0.000 2.395 40 G HA2 -0.275 3.685 3.960 0.000 0.000 0.300 40 G HA3 -0.275 3.685 3.960 0.000 0.000 0.300 40 G C 0.121 174.834 174.900 -0.312 0.000 0.998 40 G CA 0.799 45.333 45.100 -0.943 0.000 1.046 40 G HN 0.528 nan 8.290 nan 0.000 0.513 41 N N -0.658 118.022 118.700 -0.033 0.000 2.268 41 N HA 0.184 4.924 4.740 0.000 0.000 0.204 41 N C 1.700 177.305 175.510 0.158 0.000 1.124 41 N CA 0.253 53.333 53.050 0.051 0.000 0.838 41 N CB 0.098 38.608 38.487 0.038 0.000 0.994 41 N HN 0.416 nan 8.380 nan 0.000 0.489 42 L N 1.016 122.373 121.223 0.224 0.000 2.013 42 L HA -0.097 4.244 4.340 0.000 0.000 0.212 42 L C 2.233 179.147 176.870 0.073 0.000 1.073 42 L CA 2.063 56.934 54.840 0.052 0.000 0.753 42 L CB -1.006 40.831 42.059 -0.369 0.000 0.890 42 L HN 0.282 nan 8.230 nan 0.000 0.432 43 A N -1.237 121.670 122.820 0.146 0.000 2.019 43 A HA -0.207 4.114 4.320 0.000 0.000 0.219 43 A C 1.978 179.584 177.584 0.036 0.000 1.164 43 A CA 1.820 53.908 52.037 0.084 0.000 0.644 43 A CB -0.728 18.291 19.000 0.031 0.000 0.805 43 A HN 0.623 nan 8.150 nan 0.000 0.449 44 D N -0.303 120.121 120.400 0.039 0.000 2.123 44 D HA -0.098 4.542 4.640 0.000 0.000 0.200 44 D C 2.079 178.397 176.300 0.029 0.000 0.976 44 D CA 1.931 55.946 54.000 0.025 0.000 0.831 44 D CB -0.191 40.622 40.800 0.023 0.000 0.974 44 D HN 0.501 nan 8.370 nan 0.000 0.469 45 V N -1.825 118.118 119.914 0.049 0.000 3.506 45 V HA 0.476 4.596 4.120 0.000 0.000 0.263 45 V C 0.728 176.841 176.094 0.033 0.000 1.203 45 V CA 0.642 62.972 62.300 0.049 0.000 1.133 45 V CB 0.092 31.964 31.823 0.082 0.000 0.802 45 V HN 0.079 nan 8.190 nan 0.000 0.459 46 A N 1.144 123.975 122.820 0.018 0.000 3.156 46 A HA 0.716 5.036 4.320 0.000 0.000 0.311 46 A C -3.016 174.559 177.584 -0.016 0.000 1.129 46 A CA -1.103 50.930 52.037 -0.007 0.000 0.809 46 A CB 0.235 19.218 19.000 -0.029 0.000 1.257 46 A HN 0.340 nan 8.150 nan 0.000 0.491 47 P HA 0.294 nan 4.420 nan 0.000 0.264 47 P C 1.263 178.539 177.300 -0.040 0.000 1.193 47 P CA 2.084 65.171 63.100 -0.021 0.000 0.763 47 P CB 0.841 32.528 31.700 -0.021 0.000 0.810 48 G N 1.370 110.141 108.800 -0.049 0.000 2.212 48 G HA2 -0.227 3.733 3.960 0.000 0.000 0.266 48 G HA3 -0.227 3.733 3.960 0.000 0.000 0.266 48 G C 0.116 174.953 174.900 -0.106 0.000 0.978 48 G CA 0.102 45.156 45.100 -0.077 0.000 0.632 48 G HN 0.516 nan 8.290 nan 0.000 0.537 49 K N 0.813 121.158 120.400 -0.092 0.000 2.098 49 K HA 0.762 5.082 4.320 0.000 0.000 0.258 49 K C 0.004 176.504 176.600 -0.166 0.000 0.973 49 K CA -0.316 55.876 56.287 -0.160 0.000 0.898 49 K CB 1.678 34.096 32.500 -0.137 0.000 1.057 49 K HN 0.194 nan 8.250 nan 0.000 0.447 50 S N 1.219 116.721 115.700 -0.330 0.000 2.566 50 S HA 0.512 4.983 4.470 0.000 0.000 0.298 50 S C 0.056 174.488 174.600 -0.281 0.000 1.083 50 S CA -0.911 57.079 58.200 -0.349 0.000 0.978 50 S CB 1.201 64.171 63.200 -0.383 0.000 1.073 50 S HN 0.312 nan 8.310 nan 0.000 0.491 51 I N 2.348 122.753 120.570 -0.275 0.000 2.556 51 I HA 0.515 4.685 4.170 0.000 0.000 0.284 51 I C 0.875 177.092 176.117 0.167 0.000 1.114 51 I CA 0.577 61.792 61.300 -0.141 0.000 1.418 51 I CB -0.228 37.599 38.000 -0.289 0.000 1.394 51 I HN 0.850 nan 8.210 nan 0.000 0.552 52 G N 2.635 111.575 108.800 0.233 0.000 2.616 52 G HA2 0.514 4.474 3.960 0.000 0.000 0.294 52 G HA3 0.514 4.474 3.960 0.000 0.000 0.294 52 G C -0.016 174.985 174.900 0.167 0.000 1.489 52 G CA 0.114 45.352 45.100 0.232 0.000 0.836 52 G HN 0.943 nan 8.290 nan 0.000 0.527 53 G N 0.099 108.996 108.800 0.161 0.000 2.201 53 G HA2 -0.185 3.776 3.960 0.000 0.000 0.212 53 G HA3 -0.185 3.776 3.960 0.000 0.000 0.212 53 G C -0.090 174.885 174.900 0.125 0.000 0.994 53 G CA 0.298 45.510 45.100 0.186 0.000 0.644 53 G HN 0.805 nan 8.290 nan 0.000 0.508 54 D N 0.756 121.221 120.400 0.108 0.000 2.341 54 D HA 0.397 5.037 4.640 0.000 0.000 0.245 54 D C 1.134 177.478 176.300 0.073 0.000 1.106 54 D CA -0.107 53.948 54.000 0.091 0.000 0.905 54 D CB 1.195 42.059 40.800 0.106 0.000 1.202 54 D HN 0.309 nan 8.370 nan 0.000 0.426 55 I N 1.536 122.140 120.570 0.057 0.000 2.648 55 I HA -0.053 4.117 4.170 0.000 0.000 0.284 55 I C 0.299 176.481 176.117 0.108 0.000 1.153 55 I CA 0.055 61.385 61.300 0.051 0.000 1.426 55 I CB 0.209 38.220 38.000 0.018 0.000 1.381 55 I HN 0.175 nan 8.210 nan 0.000 0.571 56 F N 6.080 126.016 119.950 -0.024 0.000 2.404 56 F HA 0.221 4.748 4.527 0.000 0.000 0.354 56 F C 1.269 177.050 175.800 -0.030 0.000 1.122 56 F CA -0.086 57.889 58.000 -0.041 0.000 1.080 56 F CB 1.622 40.597 39.000 -0.042 0.000 1.131 56 F HN 0.518 nan 8.300 nan 0.000 0.471 57 S N 4.208 119.546 115.700 -0.604 0.000 2.359 57 S HA -0.250 4.220 4.470 0.000 0.000 0.224 57 S C 1.037 175.376 174.600 -0.436 0.000 1.035 57 S CA 2.001 59.933 58.200 -0.447 0.000 1.018 57 S CB -0.553 62.396 63.200 -0.418 0.000 0.876 57 S HN 0.903 nan 8.310 nan 0.000 0.448 58 N N 0.124 118.355 118.700 -0.781 0.000 2.727 58 N HA -0.181 4.559 4.740 0.000 0.000 0.251 58 N C 0.468 175.858 175.510 -0.200 0.000 1.040 58 N CA 0.877 53.704 53.050 -0.371 0.000 0.712 58 N CB -1.159 37.231 38.487 -0.161 0.000 0.912 58 N HN 0.588 nan 8.380 nan 0.000 0.545 59 R N 0.084 120.454 120.500 -0.215 0.000 2.210 59 R HA 0.082 4.423 4.340 0.000 0.000 0.203 59 R C 0.783 177.037 176.300 -0.076 0.000 1.010 59 R CA 0.969 56.996 56.100 -0.123 0.000 1.008 59 R CB 0.128 30.354 30.300 -0.123 0.000 0.923 59 R HN 0.497 nan 8.270 nan 0.000 0.469 60 E N -0.328 119.832 120.200 -0.067 0.000 2.502 60 E HA 0.055 4.405 4.350 0.000 0.000 0.194 60 E C 0.481 177.079 176.600 -0.004 0.000 1.062 60 E CA 0.386 56.775 56.400 -0.017 0.000 0.867 60 E CB 0.382 30.095 29.700 0.021 0.000 0.888 60 E HN 0.552 nan 8.360 nan 0.000 0.510 61 G N 2.418 111.203 108.800 -0.026 0.000 2.283 61 G HA2 -0.361 3.599 3.960 0.000 0.000 0.280 61 G HA3 -0.361 3.599 3.960 0.000 0.000 0.280 61 G C 0.750 175.633 174.900 -0.028 0.000 1.029 61 G CA 0.898 45.981 45.100 -0.028 0.000 0.840 61 G HN 0.298 nan 8.290 nan 0.000 0.505 62 K N -1.134 119.260 120.400 -0.010 0.000 2.116 62 K HA 0.170 4.491 4.320 0.000 0.000 0.203 62 K C 1.257 177.754 176.600 -0.173 0.000 1.052 62 K CA 0.635 56.949 56.287 0.044 0.000 0.952 62 K CB 0.216 32.909 32.500 0.322 0.000 0.729 62 K HN 0.458 nan 8.250 nan 0.000 0.446 63 L N 2.848 123.797 121.223 -0.456 0.000 2.322 63 L HA 0.284 4.625 4.340 0.000 0.000 0.279 63 L C -2.344 174.296 176.870 -0.384 0.000 1.036 63 L CA -2.468 51.865 54.840 -0.845 0.000 0.807 63 L CB 1.146 42.122 42.059 -1.805 0.000 1.226 63 L HN -0.101 nan 8.230 nan 0.000 0.433 64 P HA 0.121 nan 4.420 nan 0.000 0.277 64 P C -0.233 177.255 177.300 0.313 0.000 1.354 64 P CA -0.122 63.025 63.100 0.078 0.000 0.891 64 P CB 0.688 32.453 31.700 0.109 0.000 1.058 65 G N 3.398 112.354 108.800 0.260 0.000 2.338 65 G HA2 0.230 4.190 3.960 0.000 0.000 0.298 65 G HA3 0.230 4.190 3.960 0.000 0.000 0.298 65 G C -0.264 174.687 174.900 0.085 0.000 1.140 65 G CA -0.536 44.715 45.100 0.252 0.000 0.860 65 G HN 0.317 nan 8.290 nan 0.000 0.470 66 K N 1.938 122.342 120.400 0.006 0.000 2.258 66 K HA 0.143 4.464 4.320 0.000 0.000 0.264 66 K C 1.720 178.302 176.600 -0.030 0.000 1.007 66 K CA -0.223 56.052 56.287 -0.020 0.000 0.941 66 K CB 0.962 33.428 32.500 -0.057 0.000 0.966 66 K HN 0.463 nan 8.250 nan 0.000 0.480 67 S N 1.507 117.194 115.700 -0.022 0.000 2.407 67 S HA -0.225 4.245 4.470 0.000 0.000 0.244 67 S C 1.404 175.981 174.600 -0.038 0.000 1.077 67 S CA 2.196 60.382 58.200 -0.023 0.000 1.159 67 S CB -0.306 62.881 63.200 -0.021 0.000 1.045 67 S HN 0.869 nan 8.310 nan 0.000 0.438 68 G N -0.214 108.552 108.800 -0.057 0.000 3.337 68 G HA2 0.349 4.309 3.960 0.000 0.000 0.246 68 G HA3 0.349 4.309 3.960 0.000 0.000 0.246 68 G C 0.132 174.967 174.900 -0.109 0.000 1.131 68 G CA -0.029 45.029 45.100 -0.070 0.000 0.773 68 G HN 0.462 nan 8.290 nan 0.000 0.544 69 S N 0.171 115.785 115.700 -0.144 0.000 2.592 69 S HA 0.545 5.015 4.470 0.000 0.000 0.271 69 S C 0.133 174.581 174.600 -0.254 0.000 1.326 69 S CA 0.012 58.061 58.200 -0.251 0.000 1.024 69 S CB 0.857 63.843 63.200 -0.357 0.000 0.921 69 S HN 0.160 nan 8.310 nan 0.000 0.527 70 T N 3.533 117.885 114.554 -0.338 0.000 2.829 70 T HA 0.427 4.778 4.350 0.000 0.000 0.280 70 T C -1.197 173.270 174.700 -0.388 0.000 0.999 70 T CA -0.302 61.647 62.100 -0.252 0.000 0.983 70 T CB 0.550 69.318 68.868 -0.167 0.000 0.968 70 T HN 0.627 nan 8.240 nan 0.000 0.446 71 W N 2.073 123.293 121.300 -0.134 0.000 2.469 71 W HA 0.644 5.304 4.660 0.000 0.000 0.320 71 W C 0.652 177.046 176.519 -0.207 0.000 1.086 71 W CA -0.842 56.406 57.345 -0.163 0.000 1.211 71 W CB 1.069 30.497 29.460 -0.052 0.000 1.298 71 W HN 0.309 nan 8.180 nan 0.000 0.525 72 R N 1.581 121.941 120.500 -0.234 0.000 2.854 72 R HA 0.471 4.811 4.340 0.000 0.000 0.271 72 R C -0.612 175.423 176.300 -0.442 0.000 0.996 72 R CA -1.093 54.756 56.100 -0.419 0.000 0.961 72 R CB 2.413 32.301 30.300 -0.686 0.000 1.182 72 R HN 0.615 nan 8.270 nan 0.000 0.479 73 E N 0.543 120.667 120.200 -0.126 0.000 2.359 73 E HA 0.804 5.154 4.350 0.000 0.000 0.266 73 E C -1.626 175.064 176.600 0.149 0.000 0.920 73 E CA -1.221 55.210 56.400 0.051 0.000 0.788 73 E CB 2.227 32.020 29.700 0.154 0.000 1.279 73 E HN 0.553 nan 8.360 nan 0.000 0.438 74 A N 1.831 124.748 122.820 0.161 0.000 2.520 74 A HA 0.446 4.766 4.320 0.000 0.000 0.298 74 A C -1.573 176.078 177.584 0.110 0.000 1.051 74 A CA -0.949 51.138 52.037 0.084 0.000 0.690 74 A CB 1.462 20.333 19.000 -0.215 0.000 1.281 74 A HN 0.641 nan 8.150 nan 0.000 0.402 75 D N 1.295 121.801 120.400 0.177 0.000 2.389 75 D HA 0.433 5.074 4.640 0.000 0.000 0.247 75 D C 0.007 176.362 176.300 0.091 0.000 1.128 75 D CA 0.588 54.641 54.000 0.087 0.000 0.884 75 D CB 0.602 41.413 40.800 0.018 0.000 1.194 75 D HN 0.290 nan 8.370 nan 0.000 0.441 76 I N 2.638 123.156 120.570 -0.088 0.000 2.530 76 I HA 0.204 4.374 4.170 0.000 0.000 0.297 76 I C 0.493 176.491 176.117 -0.198 0.000 1.011 76 I CA -0.539 60.600 61.300 -0.268 0.000 1.107 76 I CB 1.478 38.948 38.000 -0.882 0.000 1.285 76 I HN 0.376 nan 8.210 nan 0.000 0.436 77 N N 2.802 121.406 118.700 -0.160 0.000 2.850 77 N HA -0.286 4.454 4.740 0.000 0.000 0.249 77 N C -0.515 174.976 175.510 -0.032 0.000 1.060 77 N CA 0.714 53.708 53.050 -0.094 0.000 0.825 77 N CB -1.690 36.745 38.487 -0.088 0.000 1.132 77 N HN 0.642 nan 8.380 nan 0.000 0.564 78 Y N 1.240 121.472 120.300 -0.113 0.000 2.316 78 Y HA 0.431 4.981 4.550 0.000 0.000 0.331 78 Y C 1.783 177.618 175.900 -0.109 0.000 1.083 78 Y CA 1.095 59.135 58.100 -0.100 0.000 1.206 78 Y CB 0.795 39.186 38.460 -0.116 0.000 1.195 78 Y HN 0.186 nan 8.280 nan 0.000 0.497 79 T N -0.548 113.442 114.554 -0.940 0.000 3.177 79 T HA 0.301 4.651 4.350 0.000 0.000 0.262 79 T C 0.035 174.181 174.700 -0.922 0.000 0.959 79 T CA 0.407 62.080 62.100 -0.712 0.000 0.996 79 T CB -0.260 68.400 68.868 -0.347 0.000 1.185 79 T HN 0.651 nan 8.240 nan 0.000 0.486 80 S N -0.501 114.596 115.700 -1.005 0.000 2.567 80 S HA 0.674 5.144 4.470 0.000 0.000 0.270 80 S C 0.277 174.757 174.600 -0.199 0.000 1.152 80 S CA 0.016 57.920 58.200 -0.494 0.000 0.835 80 S CB 1.244 64.308 63.200 -0.227 0.000 1.115 80 S HN 1.758 nan 8.310 nan 0.000 0.459 81 G N 0.986 109.803 108.800 0.029 0.000 2.542 81 G HA2 -0.067 3.894 3.960 0.000 0.000 0.235 81 G HA3 -0.067 3.894 3.960 0.000 0.000 0.235 81 G C -0.529 174.475 174.900 0.174 0.000 1.286 81 G CA -0.274 44.866 45.100 0.067 0.000 0.904 81 G HN 1.184 nan 8.290 nan 0.000 0.577 82 F N 1.824 121.927 119.950 0.254 0.000 2.545 82 F HA 0.417 4.945 4.527 0.000 0.000 0.348 82 F C 1.910 177.904 175.800 0.324 0.000 1.163 82 F CA 0.392 58.554 58.000 0.270 0.000 1.331 82 F CB 0.408 39.522 39.000 0.190 0.000 1.138 82 F HN 0.464 nan 8.300 nan 0.000 0.602 83 R N 1.607 122.362 120.500 0.425 0.000 2.694 83 R HA 0.080 4.420 4.340 0.000 0.000 0.268 83 R C 0.137 176.616 176.300 0.298 0.000 1.061 83 R CA -0.446 55.806 56.100 0.253 0.000 1.133 83 R CB 0.241 30.623 30.300 0.136 0.000 1.020 83 R HN 0.708 nan 8.270 nan 0.000 0.475 84 N N -0.815 118.013 118.700 0.214 0.000 2.531 84 N HA 0.055 4.795 4.740 0.000 0.000 0.301 84 N C -0.100 175.393 175.510 -0.029 0.000 1.310 84 N CA -0.655 52.478 53.050 0.139 0.000 0.949 84 N CB 0.265 38.812 38.487 0.101 0.000 1.111 84 N HN 0.413 nan 8.380 nan 0.000 0.565 85 S N -2.759 112.858 115.700 -0.137 0.000 2.568 85 S HA 0.225 4.696 4.470 0.000 0.000 0.232 85 S C -0.825 173.542 174.600 -0.389 0.000 0.975 85 S CA -0.581 57.295 58.200 -0.541 0.000 0.949 85 S CB -0.467 62.639 63.200 -0.157 0.000 0.829 85 S HN 0.445 nan 8.310 nan 0.000 0.479 86 D N 3.058 123.345 120.400 -0.189 0.000 2.232 86 D HA 0.469 5.109 4.640 0.000 0.000 0.242 86 D C 0.131 176.368 176.300 -0.105 0.000 1.093 86 D CA -0.134 53.836 54.000 -0.050 0.000 0.845 86 D CB 0.814 41.611 40.800 -0.005 0.000 1.124 86 D HN 0.084 nan 8.370 nan 0.000 0.467 87 R N 1.754 122.252 120.500 -0.003 0.000 2.698 87 R HA 0.544 4.884 4.340 0.000 0.000 0.275 87 R C -0.703 175.746 176.300 0.248 0.000 1.001 87 R CA -0.868 55.239 56.100 0.012 0.000 0.896 87 R CB 2.128 32.362 30.300 -0.110 0.000 1.218 87 R HN 0.428 nan 8.270 nan 0.000 0.462 88 I N 2.363 123.064 120.570 0.218 0.000 2.377 88 I HA 0.322 4.492 4.170 0.000 0.000 0.293 88 I C -0.948 175.353 176.117 0.307 0.000 0.987 88 I CA -0.863 60.640 61.300 0.339 0.000 1.185 88 I CB 0.979 39.157 38.000 0.297 0.000 1.341 88 I HN 0.232 nan 8.210 nan 0.000 0.455 89 L N 8.790 130.202 121.223 0.316 0.000 2.313 89 L HA 0.453 4.793 4.340 0.000 0.000 0.283 89 L C -1.186 175.991 176.870 0.512 0.000 1.013 89 L CA -0.648 54.328 54.840 0.227 0.000 0.816 89 L CB 1.229 43.217 42.059 -0.118 0.000 1.236 89 L HN 0.579 nan 8.230 nan 0.000 0.419 90 Y N 0.819 121.367 120.300 0.413 0.000 2.406 90 Y HA 0.659 5.209 4.550 0.000 0.000 0.340 90 Y C 0.164 176.067 175.900 0.004 0.000 0.975 90 Y CA -1.214 57.078 58.100 0.319 0.000 1.056 90 Y CB 1.204 39.839 38.460 0.292 0.000 1.210 90 Y HN 0.576 nan 8.280 nan 0.000 0.448 91 S N 1.208 116.678 115.700 -0.383 0.000 2.671 91 S HA 0.289 4.759 4.470 0.000 0.000 0.272 91 S C 0.812 174.929 174.600 -0.804 0.000 1.174 91 S CA 0.037 57.602 58.200 -1.059 0.000 1.004 91 S CB 1.145 63.471 63.200 -1.457 0.000 1.077 91 S HN 0.760 nan 8.310 nan 0.000 0.553 92 S N 1.004 116.236 115.700 -0.779 0.000 2.399 92 S HA 0.013 4.483 4.470 0.000 0.000 0.231 92 S C 0.996 175.111 174.600 -0.808 0.000 1.022 92 S CA 0.832 58.614 58.200 -0.697 0.000 0.983 92 S CB -0.604 62.326 63.200 -0.450 0.000 0.803 92 S HN 0.708 nan 8.310 nan 0.000 0.480 93 N N -0.240 118.104 118.700 -0.594 0.000 2.380 93 N HA 0.126 4.866 4.740 0.000 0.000 0.255 93 N C -1.042 174.384 175.510 -0.139 0.000 1.158 93 N CA -0.129 52.709 53.050 -0.353 0.000 0.878 93 N CB 0.015 38.411 38.487 -0.152 0.000 1.138 93 N HN 0.439 nan 8.380 nan 0.000 0.509 94 W N -0.166 121.145 121.300 0.018 0.000 5.361 94 W HA -0.231 4.429 4.660 0.000 0.000 0.385 94 W C -0.689 175.888 176.519 0.098 0.000 1.458 94 W CA -0.410 56.989 57.345 0.090 0.000 0.922 94 W CB -2.270 27.265 29.460 0.125 0.000 2.606 94 W HN 0.029 nan 8.180 nan 0.000 1.450 95 L N 1.535 122.857 121.223 0.164 0.000 2.349 95 L HA 0.357 4.697 4.340 0.000 0.000 0.275 95 L C 0.826 177.946 176.870 0.418 0.000 1.115 95 L CA -0.138 54.858 54.840 0.260 0.000 0.820 95 L CB 0.262 42.497 42.059 0.294 0.000 1.135 95 L HN -0.049 nan 8.230 nan 0.000 0.445 96 I N 3.989 124.762 120.570 0.339 0.000 2.389 96 I HA 0.315 4.486 4.170 0.000 0.000 0.288 96 I C -0.569 175.671 176.117 0.205 0.000 0.999 96 I CA -0.561 60.953 61.300 0.357 0.000 1.129 96 I CB 1.028 39.180 38.000 0.253 0.000 1.288 96 I HN 0.422 nan 8.210 nan 0.000 0.444 97 Y N 4.479 124.925 120.300 0.243 0.000 2.587 97 Y HA 0.549 5.100 4.550 0.000 0.000 0.337 97 Y C 0.289 176.287 175.900 0.165 0.000 1.065 97 Y CA -0.822 57.356 58.100 0.130 0.000 1.126 97 Y CB 2.074 40.511 38.460 -0.038 0.000 1.279 97 Y HN 0.460 nan 8.280 nan 0.000 0.489 98 K N 0.192 120.754 120.400 0.270 0.000 2.371 98 K HA 0.698 5.018 4.320 0.000 0.000 0.251 98 K C -1.452 175.264 176.600 0.192 0.000 0.934 98 K CA -0.569 55.820 56.287 0.170 0.000 0.798 98 K CB 2.224 34.567 32.500 -0.262 0.000 1.204 98 K HN 0.640 nan 8.250 nan 0.000 0.427 99 T N 0.827 115.474 114.554 0.155 0.000 2.886 99 T HA 0.326 4.676 4.350 0.000 0.000 0.292 99 T C -0.092 174.586 174.700 -0.037 0.000 1.012 99 T CA -0.437 61.624 62.100 -0.065 0.000 0.982 99 T CB 1.314 69.996 68.868 -0.309 0.000 1.018 99 T HN 0.756 nan 8.240 nan 0.000 0.451 100 T N -0.013 114.492 114.554 -0.083 0.000 3.145 100 T HA 0.263 4.613 4.350 0.000 0.000 0.281 100 T C 0.076 174.730 174.700 -0.076 0.000 1.003 100 T CA -0.212 61.870 62.100 -0.031 0.000 0.901 100 T CB -0.102 68.769 68.868 0.006 0.000 1.112 100 T HN 0.629 nan 8.240 nan 0.000 0.535 101 D N -0.322 120.000 120.400 -0.130 0.000 2.819 101 D HA 0.128 4.768 4.640 0.000 0.000 0.326 101 D C -0.122 176.164 176.300 -0.023 0.000 1.408 101 D CA -0.753 53.208 54.000 -0.065 0.000 0.811 101 D CB -1.285 39.474 40.800 -0.068 0.000 1.148 101 D HN 0.432 nan 8.370 nan 0.000 0.457 102 H N 0.173 119.123 119.070 -0.200 0.000 2.765 102 H HA -0.254 4.302 4.556 0.000 0.000 0.332 102 H C -0.451 174.819 175.328 -0.097 0.000 1.180 102 H CA 0.836 56.743 56.048 -0.234 0.000 1.142 102 H CB -1.849 27.895 29.762 -0.029 0.000 1.576 102 H HN 0.282 nan 8.280 nan 0.000 0.420 103 Y N -3.086 117.157 120.300 -0.095 0.000 4.604 103 Y HA -0.428 4.122 4.550 0.000 0.000 0.230 103 Y C 1.733 177.441 175.900 -0.321 0.000 1.066 103 Y CA 1.261 59.223 58.100 -0.230 0.000 1.990 103 Y CB -2.015 36.537 38.460 0.154 0.000 1.619 103 Y HN 0.636 nan 8.280 nan 0.000 0.649 104 Q N 0.140 119.832 119.800 -0.181 0.000 2.033 104 Q HA 0.006 4.346 4.340 0.000 0.000 0.196 104 Q C 1.059 176.893 176.000 -0.276 0.000 0.970 104 Q CA 1.645 57.368 55.803 -0.134 0.000 0.828 104 Q CB 0.260 28.960 28.738 -0.063 0.000 0.895 104 Q HN 0.601 nan 8.270 nan 0.000 0.440 105 T N -1.883 112.419 114.554 -0.420 0.000 2.900 105 T HA 0.633 4.983 4.350 0.000 0.000 0.295 105 T C -0.851 173.499 174.700 -0.584 0.000 1.044 105 T CA -0.800 61.074 62.100 -0.377 0.000 0.995 105 T CB 1.267 70.047 68.868 -0.146 0.000 1.072 105 T HN -0.067 nan 8.240 nan 0.000 0.473 106 F N 0.988 120.940 119.950 0.004 0.000 2.561 106 F HA 0.758 5.285 4.527 0.000 0.000 0.321 106 F C 0.692 176.552 175.800 0.100 0.000 1.065 106 F CA -0.664 57.357 58.000 0.036 0.000 0.934 106 F CB 2.610 41.607 39.000 -0.005 0.000 1.215 106 F HN 0.915 nan 8.300 nan 0.000 0.471 107 T N -1.110 113.621 114.554 0.295 0.000 2.916 107 T HA 0.382 4.732 4.350 0.000 0.000 0.298 107 T C -0.924 173.769 174.700 -0.011 0.000 1.031 107 T CA -1.151 61.035 62.100 0.144 0.000 0.993 107 T CB 1.766 70.637 68.868 0.005 0.000 1.045 107 T HN 0.661 nan 8.240 nan 0.000 0.454 108 K N 2.507 122.739 120.400 -0.280 0.000 2.412 108 K HA 0.284 4.605 4.320 0.000 0.000 0.281 108 K C 0.774 177.182 176.600 -0.320 0.000 1.027 108 K CA -0.332 55.520 56.287 -0.724 0.000 0.989 108 K CB 0.213 32.337 32.500 -0.627 0.000 0.935 108 K HN 0.775 nan 8.250 nan 0.000 0.475 109 I N 0.268 120.690 120.570 -0.246 0.000 4.288 109 I HA 0.267 4.438 4.170 0.000 0.000 0.331 109 I C 0.177 176.257 176.117 -0.061 0.000 1.322 109 I CA -0.628 60.604 61.300 -0.113 0.000 1.149 109 I CB 0.346 38.307 38.000 -0.066 0.000 1.112 109 I HN 0.313 nan 8.210 nan 0.000 0.403 110 R N 0.000 120.459 120.500 -0.069 0.000 2.786 110 R HA 0.000 4.340 4.340 0.000 0.000 0.208 110 R CA 0.000 56.094 56.100 -0.009 0.000 0.921 110 R CB 0.000 30.331 30.300 0.052 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535