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 2f5m_1_B DATA FIRST_RESID 1 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTSGF RNSDRILYSS DWLIYKTTDH DATA SEQUENCE YQTFTKIR 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.050 176.094 -0.074 0.000 1.182 1 V CA 0.000 62.250 62.300 -0.084 0.000 1.235 1 V CB 0.000 31.782 31.823 -0.068 0.000 1.184 2 I N 3.476 123.995 120.570 -0.084 0.000 2.330 2 I HA 0.438 4.605 4.170 -0.004 0.000 0.286 2 I C 0.129 176.235 176.117 -0.018 0.000 1.025 2 I CA 0.599 61.867 61.300 -0.052 0.000 1.197 2 I CB 0.883 38.839 38.000 -0.074 0.000 1.358 2 I HN 0.686 nan 8.210 nan 0.000 0.467 3 N N 2.601 121.288 118.700 -0.022 0.000 2.361 3 N HA 0.062 4.799 4.740 -0.004 0.000 0.253 3 N C -0.309 175.161 175.510 -0.067 0.000 1.413 3 N CA -0.542 52.505 53.050 -0.005 0.000 0.821 3 N CB 0.654 39.087 38.487 -0.090 0.000 1.380 3 N HN 0.470 nan 8.380 nan 0.000 0.493 4 T N -3.434 111.084 114.554 -0.061 0.000 2.945 4 T HA 0.396 4.744 4.350 -0.004 0.000 0.286 4 T C 0.689 175.346 174.700 -0.072 0.000 1.025 4 T CA -0.648 61.388 62.100 -0.108 0.000 1.039 4 T CB 0.872 69.732 68.868 -0.014 0.000 1.068 4 T HN -0.040 nan 8.240 nan 0.000 0.497 5 F N 0.750 120.729 119.950 0.048 0.000 2.091 5 F HA -0.085 4.439 4.527 -0.005 0.000 0.299 5 F C 2.418 178.245 175.800 0.046 0.000 1.103 5 F CA 1.646 59.676 58.000 0.050 0.000 1.228 5 F CB -0.539 38.485 39.000 0.039 0.000 0.984 5 F HN 0.631 nan 8.300 nan 0.000 0.477 6 D N -0.510 120.020 120.400 0.217 0.000 2.123 6 D HA -0.076 4.561 4.640 -0.004 0.000 0.200 6 D C 2.515 178.873 176.300 0.097 0.000 0.976 6 D CA 1.435 55.515 54.000 0.132 0.000 0.831 6 D CB -0.742 40.117 40.800 0.097 0.000 0.974 6 D HN 0.354 nan 8.370 nan 0.000 0.469 7 G N 1.044 109.893 108.800 0.083 0.000 2.418 7 G HA2 -0.194 3.764 3.960 -0.004 0.000 0.217 7 G HA3 -0.194 3.764 3.960 -0.004 0.000 0.217 7 G C 1.872 176.831 174.900 0.098 0.000 1.158 7 G CA 0.586 45.734 45.100 0.080 0.000 0.771 7 G HN 0.194 nan 8.290 nan 0.000 0.545 8 V N 1.405 121.364 119.914 0.074 0.000 2.453 8 V HA -0.051 4.067 4.120 -0.004 0.000 0.247 8 V C 3.281 179.415 176.094 0.066 0.000 1.048 8 V CA 1.799 64.128 62.300 0.049 0.000 1.049 8 V CB -0.699 31.129 31.823 0.008 0.000 0.672 8 V HN 0.469 nan 8.190 nan 0.000 0.457 9 A N 0.161 123.038 122.820 0.095 0.000 1.902 9 A HA -0.244 4.073 4.320 -0.004 0.000 0.217 9 A C 1.990 179.597 177.584 0.039 0.000 1.181 9 A CA 2.072 54.167 52.037 0.096 0.000 0.623 9 A CB -0.599 18.477 19.000 0.127 0.000 0.818 9 A HN 0.529 nan 8.150 nan 0.000 0.443 10 D N -1.768 118.650 120.400 0.030 0.000 2.117 10 D HA -0.134 4.503 4.640 -0.004 0.000 0.198 10 D C 1.687 177.917 176.300 -0.117 0.000 0.982 10 D CA 1.347 55.319 54.000 -0.045 0.000 0.828 10 D CB -0.494 40.292 40.800 -0.023 0.000 0.967 10 D HN 0.580 nan 8.370 nan 0.000 0.464 11 Y N 1.283 121.505 120.300 -0.130 0.000 2.165 11 Y HA -0.169 4.378 4.550 -0.005 0.000 0.286 11 Y C 2.269 178.027 175.900 -0.236 0.000 1.155 11 Y CA 1.276 59.308 58.100 -0.114 0.000 1.164 11 Y CB -0.297 38.176 38.460 0.022 0.000 0.978 11 Y HN -0.086 nan 8.280 nan 0.000 0.513 12 L N -0.316 120.894 121.223 -0.021 0.000 2.017 12 L HA -0.293 4.044 4.340 -0.004 0.000 0.208 12 L C 2.501 179.027 176.870 -0.573 0.000 1.073 12 L CA 1.726 56.449 54.840 -0.195 0.000 0.745 12 L CB -0.603 41.398 42.059 -0.097 0.000 0.894 12 L HN 0.271 nan 8.230 nan 0.000 0.432 13 Q N -1.123 118.423 119.800 -0.425 0.000 2.224 13 Q HA -0.147 4.191 4.340 -0.004 0.000 0.203 13 Q C 1.967 177.486 176.000 -0.801 0.000 0.970 13 Q CA 1.749 57.235 55.803 -0.528 0.000 0.865 13 Q CB 0.020 28.635 28.738 -0.204 0.000 0.922 13 Q HN 0.545 nan 8.270 nan 0.000 0.445 14 T N -0.870 113.156 114.554 -0.880 0.000 2.925 14 T HA -0.016 4.332 4.350 -0.004 0.000 0.245 14 T C 0.947 174.836 174.700 -1.352 0.000 1.025 14 T CA 0.687 62.141 62.100 -1.077 0.000 1.149 14 T CB -0.077 68.063 68.868 -1.215 0.000 0.866 14 T HN 0.216 nan 8.240 nan 0.000 0.437 15 Y N 0.410 120.170 120.300 -0.899 0.000 2.478 15 Y HA 0.262 4.809 4.550 -0.005 0.000 0.261 15 Y C 0.650 176.219 175.900 -0.552 0.000 1.127 15 Y CA -0.763 56.907 58.100 -0.717 0.000 1.288 15 Y CB -0.636 37.373 38.460 -0.752 0.000 1.084 15 Y HN 0.442 nan 8.280 nan 0.000 0.530 16 H N -0.129 118.712 119.070 -0.383 0.000 2.862 16 H HA -0.180 4.374 4.556 -0.003 0.000 0.290 16 H C -0.066 175.322 175.328 0.100 0.000 1.211 16 H CA 0.785 56.573 56.048 -0.433 0.000 1.140 16 H CB -1.633 28.003 29.762 -0.211 0.000 1.341 16 H HN 0.416 nan 8.280 nan 0.000 0.392 17 K N -0.758 119.738 120.400 0.159 0.000 2.607 17 K HA 0.526 4.843 4.320 -0.004 0.000 0.287 17 K C -1.057 175.670 176.600 0.211 0.000 0.996 17 K CA -1.124 55.297 56.287 0.223 0.000 0.876 17 K CB 1.699 34.334 32.500 0.225 0.000 1.496 17 K HN 0.018 nan 8.250 nan 0.000 0.415 18 L N 1.443 122.711 121.223 0.076 0.000 2.452 18 L HA 0.307 4.644 4.340 -0.004 0.000 0.267 18 L C -1.972 174.864 176.870 -0.058 0.000 1.188 18 L CA -1.871 52.913 54.840 -0.093 0.000 0.821 18 L CB 0.335 42.247 42.059 -0.244 0.000 1.102 18 L HN 0.532 nan 8.230 nan 0.000 0.470 19 P HA -0.029 nan 4.420 nan 0.000 0.270 19 P C -0.228 177.042 177.300 -0.050 0.000 1.227 19 P CA -0.158 62.642 63.100 -0.500 0.000 0.788 19 P CB 0.418 31.822 31.700 -0.494 0.000 0.926 20 D N 0.547 120.911 120.400 -0.060 0.000 2.350 20 D HA -0.116 4.521 4.640 -0.004 0.000 0.216 20 D C 1.047 177.333 176.300 -0.023 0.000 0.968 20 D CA 0.855 54.851 54.000 -0.006 0.000 0.894 20 D CB -0.414 40.378 40.800 -0.013 0.000 0.909 20 D HN 0.514 nan 8.370 nan 0.000 0.520 21 N N 0.028 118.682 118.700 -0.076 0.000 2.434 21 N HA -0.140 4.597 4.740 -0.004 0.000 0.196 21 N C -0.279 175.052 175.510 -0.298 0.000 1.183 21 N CA 0.007 52.946 53.050 -0.185 0.000 0.849 21 N CB -0.197 38.135 38.487 -0.259 0.000 0.992 21 N HN 0.165 nan 8.380 nan 0.000 0.460 22 Y N 1.186 121.442 120.300 -0.072 0.000 2.387 22 Y HA 0.549 5.097 4.550 -0.004 0.000 0.336 22 Y C 0.554 176.427 175.900 -0.045 0.000 1.067 22 Y CA -1.104 56.960 58.100 -0.060 0.000 1.114 22 Y CB 1.571 40.007 38.460 -0.039 0.000 1.208 22 Y HN -0.023 nan 8.280 nan 0.000 0.458 23 I N -0.788 119.834 120.570 0.087 0.000 2.769 23 I HA 0.668 4.836 4.170 -0.004 0.000 0.298 23 I C -0.282 175.853 176.117 0.031 0.000 1.128 23 I CA -1.072 60.250 61.300 0.037 0.000 1.031 23 I CB 2.268 40.250 38.000 -0.030 0.000 1.235 23 I HN 0.564 nan 8.210 nan 0.000 0.423 24 T N 0.463 115.047 114.554 0.049 0.000 2.788 24 T HA 0.325 4.672 4.350 -0.004 0.000 0.287 24 T C 0.790 175.509 174.700 0.030 0.000 1.007 24 T CA -0.495 61.639 62.100 0.058 0.000 1.005 24 T CB 1.344 70.261 68.868 0.081 0.000 1.012 24 T HN 0.791 nan 8.240 nan 0.000 0.530 25 K N 0.420 120.862 120.400 0.070 0.000 2.152 25 K HA -0.123 4.194 4.320 -0.004 0.000 0.206 25 K C 2.720 179.451 176.600 0.218 0.000 1.048 25 K CA 1.649 58.030 56.287 0.157 0.000 0.933 25 K CB -0.320 32.341 32.500 0.269 0.000 0.721 25 K HN 0.786 nan 8.250 nan 0.000 0.447 26 S N 0.763 116.551 115.700 0.148 0.000 2.387 26 S HA -0.105 4.362 4.470 -0.004 0.000 0.226 26 S C 1.777 176.446 174.600 0.116 0.000 1.026 26 S CA 0.718 58.998 58.200 0.132 0.000 0.972 26 S CB -0.120 63.138 63.200 0.095 0.000 0.814 26 S HN 0.278 nan 8.310 nan 0.000 0.477 27 E N 1.925 122.178 120.200 0.089 0.000 2.051 27 E HA -0.071 4.277 4.350 -0.004 0.000 0.192 27 E C 2.467 179.112 176.600 0.076 0.000 0.991 27 E CA 1.136 57.576 56.400 0.066 0.000 0.799 27 E CB -0.453 29.273 29.700 0.044 0.000 0.748 27 E HN 0.695 nan 8.360 nan 0.000 0.449 28 A N 1.262 124.125 122.820 0.072 0.000 1.877 28 A HA -0.267 4.050 4.320 -0.004 0.000 0.216 28 A C 2.064 179.825 177.584 0.296 0.000 1.186 28 A CA 1.535 53.628 52.037 0.093 0.000 0.620 28 A CB -0.515 18.392 19.000 -0.154 0.000 0.822 28 A HN 0.192 nan 8.150 nan 0.000 0.443 29 Q N -0.691 119.324 119.800 0.357 0.000 2.170 29 Q HA -0.082 4.255 4.340 -0.004 0.000 0.203 29 Q C 2.277 178.374 176.000 0.160 0.000 0.976 29 Q CA 1.246 57.219 55.803 0.283 0.000 0.858 29 Q CB -0.388 28.474 28.738 0.206 0.000 0.907 29 Q HN 0.688 nan 8.270 nan 0.000 0.433 30 A N 0.568 123.465 122.820 0.128 0.000 2.067 30 A HA -0.079 4.238 4.320 -0.004 0.000 0.219 30 A C 1.803 179.434 177.584 0.079 0.000 1.158 30 A CA 0.846 52.934 52.037 0.085 0.000 0.661 30 A CB -0.271 18.770 19.000 0.068 0.000 0.801 30 A HN 0.286 nan 8.150 nan 0.000 0.452 31 L N -1.733 119.549 121.223 0.098 0.000 2.592 31 L HA 0.249 4.586 4.340 -0.004 0.000 0.227 31 L C 1.505 178.432 176.870 0.095 0.000 1.127 31 L CA 0.573 55.463 54.840 0.082 0.000 0.884 31 L CB 0.096 42.197 42.059 0.070 0.000 1.065 31 L HN 0.542 nan 8.230 nan 0.000 0.457 32 G N -1.091 107.779 108.800 0.117 0.000 2.138 32 G HA2 -0.278 3.679 3.960 -0.004 0.000 0.193 32 G HA3 -0.278 3.679 3.960 -0.004 0.000 0.193 32 G C -0.274 174.717 174.900 0.152 0.000 0.998 32 G CA -0.483 44.677 45.100 0.099 0.000 0.668 32 G HN 0.272 nan 8.290 nan 0.000 0.516 33 W N 1.916 123.217 121.300 0.001 0.000 2.381 33 W HA 0.507 5.164 4.660 -0.005 0.000 0.321 33 W C 0.035 176.556 176.519 0.002 0.000 1.407 33 W CA -0.548 56.794 57.345 -0.004 0.000 1.274 33 W CB 0.729 30.185 29.460 -0.006 0.000 1.310 33 W HN 0.292 nan 8.180 nan 0.000 0.551 34 V N 9.753 129.422 119.914 -0.407 0.000 2.304 34 V HA 0.261 4.378 4.120 -0.004 0.000 0.269 34 V C 1.242 176.943 176.094 -0.656 0.000 1.036 34 V CA 0.032 62.039 62.300 -0.489 0.000 0.840 34 V CB -0.048 31.656 31.823 -0.199 0.000 1.036 34 V HN 0.864 nan 8.190 nan 0.000 0.466 35 A N 4.274 126.509 122.820 -0.974 0.000 1.917 35 A HA -0.183 4.134 4.320 -0.004 0.000 0.219 35 A C 2.335 179.869 177.584 -0.083 0.000 1.182 35 A CA 2.435 54.102 52.037 -0.616 0.000 0.633 35 A CB -0.459 18.229 19.000 -0.520 0.000 0.819 35 A HN 1.024 nan 8.150 nan 0.000 0.448 36 S N -0.987 114.669 115.700 -0.074 0.000 2.555 36 S HA -0.007 4.460 4.470 -0.004 0.000 0.230 36 S C 1.492 176.204 174.600 0.187 0.000 0.978 36 S CA 1.221 59.498 58.200 0.129 0.000 0.934 36 S CB -0.157 63.064 63.200 0.036 0.000 0.766 36 S HN 0.630 nan 8.310 nan 0.000 0.533 37 K N 0.351 120.743 120.400 -0.013 0.000 2.352 37 K HA 0.280 4.597 4.320 -0.004 0.000 0.194 37 K C 1.169 177.534 176.600 -0.391 0.000 1.038 37 K CA 0.383 56.617 56.287 -0.089 0.000 1.023 37 K CB -0.037 32.419 32.500 -0.074 0.000 0.840 37 K HN 0.468 nan 8.250 nan 0.000 0.519 38 G N 3.022 111.508 108.800 -0.523 0.000 2.221 38 G HA2 -0.314 3.644 3.960 -0.004 0.000 0.265 38 G HA3 -0.314 3.644 3.960 -0.004 0.000 0.265 38 G C 0.086 174.849 174.900 -0.228 0.000 1.041 38 G CA 0.690 45.327 45.100 -0.771 0.000 0.807 38 G HN 0.661 nan 8.290 nan 0.000 0.502 39 N N -0.787 117.908 118.700 -0.008 0.000 2.268 39 N HA 0.292 5.030 4.740 -0.004 0.000 0.204 39 N C 1.936 177.558 175.510 0.186 0.000 1.124 39 N CA 0.119 53.213 53.050 0.074 0.000 0.838 39 N CB 0.148 38.666 38.487 0.052 0.000 0.994 39 N HN 0.359 nan 8.380 nan 0.000 0.489 40 L N 1.229 122.609 121.223 0.263 0.000 2.046 40 L HA -0.014 4.323 4.340 -0.004 0.000 0.208 40 L C 2.414 179.335 176.870 0.085 0.000 1.077 40 L CA 1.764 56.670 54.840 0.111 0.000 0.747 40 L CB -0.655 41.251 42.059 -0.256 0.000 0.896 40 L HN 0.312 nan 8.230 nan 0.000 0.432 41 A N -1.176 121.729 122.820 0.141 0.000 2.067 41 A HA -0.158 4.160 4.320 -0.004 0.000 0.219 41 A C 1.899 179.500 177.584 0.029 0.000 1.158 41 A CA 1.559 53.637 52.037 0.069 0.000 0.661 41 A CB -0.666 18.341 19.000 0.013 0.000 0.801 41 A HN 0.579 nan 8.150 nan 0.000 0.452 42 D N -0.179 120.245 120.400 0.039 0.000 2.149 42 D HA -0.097 4.540 4.640 -0.004 0.000 0.201 42 D C 2.201 178.519 176.300 0.031 0.000 0.972 42 D CA 1.826 55.841 54.000 0.026 0.000 0.835 42 D CB -0.214 40.601 40.800 0.026 0.000 0.966 42 D HN 0.486 nan 8.370 nan 0.000 0.476 43 V N -1.255 118.690 119.914 0.052 0.000 2.599 43 V HA 0.343 4.460 4.120 -0.004 0.000 0.245 43 V C 1.026 177.137 176.094 0.027 0.000 1.046 43 V CA 0.950 63.281 62.300 0.051 0.000 1.065 43 V CB -0.222 31.656 31.823 0.092 0.000 0.703 43 V HN 0.075 nan 8.190 nan 0.000 0.464 44 A N 1.474 124.300 122.820 0.011 0.000 3.082 44 A HA 0.764 5.081 4.320 -0.004 0.000 0.328 44 A C -2.911 174.659 177.584 -0.023 0.000 1.089 44 A CA -1.388 50.640 52.037 -0.014 0.000 0.802 44 A CB 0.123 19.101 19.000 -0.037 0.000 1.138 44 A HN 0.407 nan 8.150 nan 0.000 0.474 45 P HA 0.309 nan 4.420 nan 0.000 0.264 45 P C 1.215 178.490 177.300 -0.042 0.000 1.193 45 P CA 1.976 65.061 63.100 -0.025 0.000 0.763 45 P CB 0.905 32.591 31.700 -0.024 0.000 0.810 46 G N 1.268 110.037 108.800 -0.052 0.000 2.199 46 G HA2 -0.202 3.756 3.960 -0.004 0.000 0.254 46 G HA3 -0.202 3.756 3.960 -0.004 0.000 0.254 46 G C 0.166 175.003 174.900 -0.105 0.000 0.982 46 G CA -0.111 44.944 45.100 -0.076 0.000 0.632 46 G HN 0.487 nan 8.290 nan 0.000 0.529 47 K N 0.862 121.206 120.400 -0.094 0.000 2.098 47 K HA 0.770 5.088 4.320 -0.004 0.000 0.261 47 K C -0.001 176.490 176.600 -0.181 0.000 0.987 47 K CA -0.244 55.948 56.287 -0.159 0.000 0.916 47 K CB 1.584 33.999 32.500 -0.140 0.000 1.039 47 K HN 0.173 nan 8.250 nan 0.000 0.455 48 S N 1.201 116.692 115.700 -0.350 0.000 2.566 48 S HA 0.492 4.960 4.470 -0.004 0.000 0.298 48 S C -0.134 174.289 174.600 -0.295 0.000 1.083 48 S CA -0.839 57.132 58.200 -0.382 0.000 0.978 48 S CB 1.147 64.053 63.200 -0.489 0.000 1.073 48 S HN 0.294 nan 8.310 nan 0.000 0.491 49 I N 2.579 122.966 120.570 -0.305 0.000 2.533 49 I HA 0.493 4.660 4.170 -0.004 0.000 0.284 49 I C 0.911 177.122 176.117 0.157 0.000 1.109 49 I CA 0.544 61.750 61.300 -0.157 0.000 1.412 49 I CB -0.361 37.462 38.000 -0.294 0.000 1.396 49 I HN 0.799 nan 8.210 nan 0.000 0.543 50 G N 2.757 111.692 108.800 0.225 0.000 2.616 50 G HA2 0.529 4.487 3.960 -0.004 0.000 0.294 50 G HA3 0.529 4.487 3.960 -0.004 0.000 0.294 50 G C -0.039 174.957 174.900 0.160 0.000 1.489 50 G CA 0.103 45.335 45.100 0.220 0.000 0.836 50 G HN 0.937 nan 8.290 nan 0.000 0.527 51 G N -0.124 108.779 108.800 0.172 0.000 2.211 51 G HA2 -0.178 3.780 3.960 -0.004 0.000 0.201 51 G HA3 -0.178 3.780 3.960 -0.004 0.000 0.201 51 G C -0.099 174.887 174.900 0.143 0.000 0.997 51 G CA 0.249 45.466 45.100 0.195 0.000 0.652 51 G HN 0.778 nan 8.290 nan 0.000 0.500 52 D N 1.371 121.850 120.400 0.131 0.000 2.341 52 D HA 0.334 4.972 4.640 -0.004 0.000 0.245 52 D C 1.107 177.465 176.300 0.097 0.000 1.106 52 D CA -0.193 53.874 54.000 0.112 0.000 0.905 52 D CB 1.045 41.923 40.800 0.130 0.000 1.202 52 D HN 0.062 nan 8.370 nan 0.000 0.426 53 I N 1.975 122.587 120.570 0.069 0.000 2.683 53 I HA -0.090 4.077 4.170 -0.004 0.000 0.286 53 I C 0.326 176.512 176.117 0.115 0.000 1.175 53 I CA 0.296 61.630 61.300 0.057 0.000 1.429 53 I CB -0.609 37.401 38.000 0.018 0.000 1.371 53 I HN 0.218 nan 8.210 nan 0.000 0.569 54 F N 5.695 125.637 119.950 -0.013 0.000 2.415 54 F HA 0.217 4.741 4.527 -0.005 0.000 0.348 54 F C 1.381 177.156 175.800 -0.042 0.000 1.119 54 F CA -0.049 57.930 58.000 -0.035 0.000 1.069 54 F CB 1.618 40.606 39.000 -0.019 0.000 1.124 54 F HN 0.542 nan 8.300 nan 0.000 0.472 55 S N 3.881 119.096 115.700 -0.809 0.000 2.402 55 S HA -0.151 4.316 4.470 -0.004 0.000 0.229 55 S C 1.035 175.284 174.600 -0.584 0.000 1.021 55 S CA 1.483 59.345 58.200 -0.562 0.000 0.974 55 S CB -0.507 62.407 63.200 -0.477 0.000 0.800 55 S HN 0.867 nan 8.310 nan 0.000 0.484 56 N N 0.545 118.629 118.700 -1.026 0.000 2.740 56 N HA -0.164 4.573 4.740 -0.004 0.000 0.248 56 N C 0.570 175.895 175.510 -0.309 0.000 1.062 56 N CA 0.682 53.422 53.050 -0.516 0.000 0.704 56 N CB -1.278 37.034 38.487 -0.292 0.000 0.968 56 N HN 0.501 nan 8.380 nan 0.000 0.547 57 R N 0.130 120.429 120.500 -0.334 0.000 2.081 57 R HA -0.118 4.219 4.340 -0.004 0.000 0.235 57 R C 1.016 177.250 176.300 -0.111 0.000 1.131 57 R CA 1.725 57.709 56.100 -0.192 0.000 0.960 57 R CB -0.128 30.060 30.300 -0.187 0.000 0.856 57 R HN 0.569 nan 8.270 nan 0.000 0.436 58 E N -0.388 119.765 120.200 -0.078 0.000 2.502 58 E HA 0.048 4.396 4.350 -0.004 0.000 0.194 58 E C 0.747 177.332 176.600 -0.025 0.000 1.062 58 E CA 0.347 56.734 56.400 -0.020 0.000 0.867 58 E CB 0.270 29.995 29.700 0.042 0.000 0.888 58 E HN 0.502 nan 8.360 nan 0.000 0.510 59 G N 1.880 110.639 108.800 -0.068 0.000 2.249 59 G HA2 -0.382 3.576 3.960 -0.004 0.000 0.273 59 G HA3 -0.382 3.576 3.960 -0.004 0.000 0.273 59 G C 0.713 175.555 174.900 -0.096 0.000 1.036 59 G CA 0.811 45.860 45.100 -0.084 0.000 0.824 59 G HN 0.282 nan 8.290 nan 0.000 0.504 60 K N -1.522 118.820 120.400 -0.097 0.000 2.366 60 K HA 0.196 4.514 4.320 -0.004 0.000 0.198 60 K C 0.820 177.223 176.600 -0.328 0.000 1.044 60 K CA 0.239 56.481 56.287 -0.074 0.000 0.973 60 K CB 0.172 32.783 32.500 0.186 0.000 0.767 60 K HN 0.284 nan 8.250 nan 0.000 0.475 61 L N 1.843 122.708 121.223 -0.597 0.000 2.322 61 L HA 0.285 4.623 4.340 -0.004 0.000 0.279 61 L C -2.315 174.285 176.870 -0.450 0.000 1.036 61 L CA -2.986 51.281 54.840 -0.955 0.000 0.807 61 L CB 0.881 41.894 42.059 -1.743 0.000 1.226 61 L HN -0.085 nan 8.230 nan 0.000 0.433 62 P HA 0.160 nan 4.420 nan 0.000 0.271 62 P C -0.156 177.281 177.300 0.229 0.000 1.226 62 P CA -0.249 62.882 63.100 0.051 0.000 0.765 62 P CB 0.627 32.408 31.700 0.134 0.000 0.835 63 G N 2.610 111.489 108.800 0.132 0.000 2.400 63 G HA2 0.551 4.509 3.960 -0.004 0.000 0.301 63 G HA3 0.551 4.509 3.960 -0.004 0.000 0.301 63 G C -0.773 174.170 174.900 0.071 0.000 1.154 63 G CA -0.354 44.827 45.100 0.135 0.000 0.852 63 G HN 0.551 nan 8.290 nan 0.000 0.511 64 K N 0.285 120.704 120.400 0.032 0.000 2.557 64 K HA 0.476 4.794 4.320 -0.004 0.000 0.261 64 K C -0.394 176.184 176.600 -0.037 0.000 0.932 64 K CA -0.532 55.748 56.287 -0.011 0.000 0.829 64 K CB 1.873 34.352 32.500 -0.036 0.000 1.358 64 K HN 0.512 nan 8.250 nan 0.000 0.430 65 S N 1.883 117.563 115.700 -0.033 0.000 2.549 65 S HA 0.418 4.885 4.470 -0.004 0.000 0.283 65 S C 0.998 175.560 174.600 -0.063 0.000 1.320 65 S CA 1.616 59.792 58.200 -0.040 0.000 1.058 65 S CB -0.019 63.163 63.200 -0.030 0.000 0.882 65 S HN 1.172 nan 8.310 nan 0.000 0.498 66 G N 3.622 112.380 108.800 -0.072 0.000 2.179 66 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.260 66 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.260 66 G C 0.093 174.906 174.900 -0.145 0.000 0.977 66 G CA 0.463 45.507 45.100 -0.094 0.000 0.641 66 G HN 0.814 nan 8.290 nan 0.000 0.533 67 R N 0.930 121.331 120.500 -0.164 0.000 2.229 67 R HA 0.607 4.944 4.340 -0.004 0.000 0.328 67 R C -0.365 175.760 176.300 -0.292 0.000 1.009 67 R CA 0.109 56.041 56.100 -0.280 0.000 0.864 67 R CB 0.743 30.862 30.300 -0.302 0.000 1.085 67 R HN 0.067 nan 8.270 nan 0.000 0.453 68 T N 4.292 118.619 114.554 -0.377 0.000 2.824 68 T HA 0.368 4.715 4.350 -0.004 0.000 0.280 68 T C -1.203 173.210 174.700 -0.478 0.000 0.995 68 T CA -0.235 61.685 62.100 -0.300 0.000 1.009 68 T CB 0.514 69.249 68.868 -0.220 0.000 0.955 68 T HN 0.464 nan 8.240 nan 0.000 0.452 69 W N 2.284 123.489 121.300 -0.158 0.000 2.573 69 W HA 0.665 5.322 4.660 -0.004 0.000 0.326 69 W C 0.494 176.895 176.519 -0.196 0.000 1.049 69 W CA -0.909 56.334 57.345 -0.170 0.000 1.220 69 W CB 1.250 30.689 29.460 -0.035 0.000 1.373 69 W HN 0.344 nan 8.180 nan 0.000 0.507 70 R N 1.390 121.785 120.500 -0.175 0.000 2.867 70 R HA 0.530 4.867 4.340 -0.004 0.000 0.268 70 R C -0.837 175.294 176.300 -0.282 0.000 1.014 70 R CA -1.201 54.697 56.100 -0.337 0.000 0.946 70 R CB 2.568 32.449 30.300 -0.698 0.000 1.208 70 R HN 0.611 nan 8.270 nan 0.000 0.477 71 E N 0.338 120.538 120.200 0.001 0.000 2.343 71 E HA 0.803 5.150 4.350 -0.004 0.000 0.270 71 E C -1.667 175.083 176.600 0.250 0.000 0.895 71 E CA -1.241 55.266 56.400 0.178 0.000 0.767 71 E CB 2.316 32.155 29.700 0.231 0.000 1.248 71 E HN 0.570 nan 8.360 nan 0.000 0.440 72 A N 2.067 125.027 122.820 0.233 0.000 2.488 72 A HA 0.460 4.777 4.320 -0.004 0.000 0.298 72 A C -1.535 176.146 177.584 0.161 0.000 1.044 72 A CA -0.957 51.161 52.037 0.134 0.000 0.693 72 A CB 1.433 20.328 19.000 -0.174 0.000 1.272 72 A HN 0.636 nan 8.150 nan 0.000 0.402 73 D N 1.254 121.785 120.400 0.218 0.000 2.382 73 D HA 0.452 5.089 4.640 -0.004 0.000 0.245 73 D C 0.032 176.413 176.300 0.134 0.000 1.120 73 D CA 0.557 54.634 54.000 0.128 0.000 0.890 73 D CB 0.670 41.493 40.800 0.039 0.000 1.201 73 D HN 0.303 nan 8.370 nan 0.000 0.433 74 I N 2.262 122.814 120.570 -0.031 0.000 2.646 74 I HA 0.190 4.357 4.170 -0.004 0.000 0.299 74 I C 0.398 176.409 176.117 -0.177 0.000 1.036 74 I CA -0.575 60.604 61.300 -0.202 0.000 1.074 74 I CB 1.604 39.195 38.000 -0.682 0.000 1.258 74 I HN 0.363 nan 8.210 nan 0.000 0.430 75 N N 2.554 121.152 118.700 -0.169 0.000 2.741 75 N HA -0.290 4.447 4.740 -0.004 0.000 0.251 75 N C -0.540 174.951 175.510 -0.031 0.000 1.112 75 N CA 0.767 53.749 53.050 -0.113 0.000 0.750 75 N CB -1.723 36.689 38.487 -0.125 0.000 1.119 75 N HN 0.639 nan 8.380 nan 0.000 0.561 76 Y N 0.987 121.216 120.300 -0.118 0.000 2.304 76 Y HA 0.427 4.975 4.550 -0.004 0.000 0.328 76 Y C 1.818 177.653 175.900 -0.108 0.000 1.123 76 Y CA 1.016 59.059 58.100 -0.096 0.000 1.218 76 Y CB 0.859 39.261 38.460 -0.097 0.000 1.207 76 Y HN 0.179 nan 8.280 nan 0.000 0.495 77 T N -0.462 113.620 114.554 -0.787 0.000 3.176 77 T HA 0.297 4.644 4.350 -0.004 0.000 0.259 77 T C 0.173 174.345 174.700 -0.880 0.000 0.978 77 T CA 0.420 62.149 62.100 -0.618 0.000 1.050 77 T CB -0.290 68.384 68.868 -0.324 0.000 1.136 77 T HN 0.649 nan 8.240 nan 0.000 0.465 78 S N -0.490 114.610 115.700 -0.999 0.000 2.615 78 S HA 0.702 5.169 4.470 -0.004 0.000 0.269 78 S C 0.134 174.538 174.600 -0.326 0.000 1.161 78 S CA 0.085 57.937 58.200 -0.580 0.000 0.817 78 S CB 1.286 64.336 63.200 -0.250 0.000 1.131 78 S HN 1.829 nan 8.310 nan 0.000 0.467 79 G N 0.511 109.302 108.800 -0.014 0.000 2.587 79 G HA2 0.039 3.996 3.960 -0.004 0.000 0.212 79 G HA3 0.039 3.996 3.960 -0.004 0.000 0.212 79 G C -0.734 174.280 174.900 0.189 0.000 1.327 79 G CA -0.474 44.656 45.100 0.050 0.000 0.898 79 G HN 1.107 nan 8.290 nan 0.000 0.551 80 F N 1.667 121.774 119.950 0.262 0.000 2.545 80 F HA 0.427 4.951 4.527 -0.005 0.000 0.348 80 F C 1.911 177.906 175.800 0.326 0.000 1.163 80 F CA 0.325 58.485 58.000 0.267 0.000 1.331 80 F CB 0.446 39.556 39.000 0.183 0.000 1.138 80 F HN 0.469 nan 8.300 nan 0.000 0.602 81 R N 2.306 123.074 120.500 0.447 0.000 2.679 81 R HA 0.056 4.394 4.340 -0.004 0.000 0.268 81 R C 0.489 176.969 176.300 0.301 0.000 1.044 81 R CA -0.113 56.159 56.100 0.286 0.000 1.105 81 R CB 0.107 30.520 30.300 0.187 0.000 0.989 81 R HN 0.807 nan 8.270 nan 0.000 0.447 82 N N -0.696 118.130 118.700 0.210 0.000 2.452 82 N HA 0.052 4.790 4.740 -0.004 0.000 0.296 82 N C 0.116 175.535 175.510 -0.152 0.000 1.304 82 N CA -0.501 52.609 53.050 0.100 0.000 0.956 82 N CB 0.465 39.004 38.487 0.087 0.000 1.106 82 N HN 0.493 nan 8.380 nan 0.000 0.555 83 S N -2.052 113.465 115.700 -0.305 0.000 2.557 83 S HA 0.140 4.607 4.470 -0.004 0.000 0.223 83 S C -0.710 173.618 174.600 -0.452 0.000 0.969 83 S CA -0.541 57.187 58.200 -0.786 0.000 0.927 83 S CB -0.216 62.660 63.200 -0.541 0.000 0.806 83 S HN 0.413 nan 8.310 nan 0.000 0.489 84 D N 2.845 123.120 120.400 -0.209 0.000 2.249 84 D HA 0.480 5.117 4.640 -0.004 0.000 0.246 84 D C 0.089 176.350 176.300 -0.064 0.000 1.114 84 D CA -0.072 53.899 54.000 -0.049 0.000 0.854 84 D CB 0.834 41.640 40.800 0.009 0.000 1.132 84 D HN 0.173 nan 8.370 nan 0.000 0.461 85 R N 1.691 122.211 120.500 0.033 0.000 2.698 85 R HA 0.507 4.844 4.340 -0.004 0.000 0.275 85 R C -0.624 175.852 176.300 0.294 0.000 1.001 85 R CA -0.824 55.315 56.100 0.066 0.000 0.896 85 R CB 2.195 32.442 30.300 -0.088 0.000 1.218 85 R HN 0.426 nan 8.270 nan 0.000 0.462 86 I N 2.516 123.254 120.570 0.280 0.000 2.437 86 I HA 0.312 4.480 4.170 -0.004 0.000 0.298 86 I C -0.831 175.497 176.117 0.352 0.000 0.984 86 I CA -0.860 60.661 61.300 0.369 0.000 1.214 86 I CB 0.909 39.112 38.000 0.339 0.000 1.365 86 I HN 0.228 nan 8.210 nan 0.000 0.469 87 L N 8.570 130.019 121.223 0.377 0.000 2.325 87 L HA 0.428 4.766 4.340 -0.004 0.000 0.281 87 L C -1.127 176.096 176.870 0.588 0.000 1.004 87 L CA -0.642 54.392 54.840 0.322 0.000 0.823 87 L CB 1.156 43.224 42.059 0.015 0.000 1.236 87 L HN 0.534 nan 8.230 nan 0.000 0.415 88 Y N 0.799 121.359 120.300 0.434 0.000 2.442 88 Y HA 0.740 5.287 4.550 -0.004 0.000 0.344 88 Y C 0.059 175.971 175.900 0.020 0.000 0.976 88 Y CA -1.305 56.989 58.100 0.323 0.000 1.040 88 Y CB 1.395 40.024 38.460 0.282 0.000 1.228 88 Y HN 0.548 nan 8.280 nan 0.000 0.451 89 S N 0.873 116.351 115.700 -0.369 0.000 2.722 89 S HA 0.365 4.832 4.470 -0.004 0.000 0.292 89 S C 0.736 174.813 174.600 -0.871 0.000 1.135 89 S CA -0.158 57.423 58.200 -1.030 0.000 1.003 89 S CB 1.466 63.627 63.200 -1.731 0.000 1.067 89 S HN 0.773 nan 8.310 nan 0.000 0.546 90 S N 1.059 116.247 115.700 -0.853 0.000 2.387 90 S HA -0.126 4.342 4.470 -0.004 0.000 0.230 90 S C 0.954 174.981 174.600 -0.954 0.000 1.035 90 S CA 1.816 59.544 58.200 -0.787 0.000 1.014 90 S CB -0.662 62.234 63.200 -0.506 0.000 0.836 90 S HN 0.915 nan 8.310 nan 0.000 0.466 91 D N -1.926 118.032 120.400 -0.736 0.000 2.463 91 D HA 0.066 4.704 4.640 -0.004 0.000 0.224 91 D C -0.300 175.864 176.300 -0.226 0.000 1.174 91 D CA -0.495 53.226 54.000 -0.466 0.000 0.829 91 D CB -1.154 39.516 40.800 -0.218 0.000 0.993 91 D HN 0.553 nan 8.370 nan 0.000 0.497 92 W N 0.029 121.313 121.300 -0.026 0.000 4.435 92 W HA -0.236 4.422 4.660 -0.003 0.000 0.351 92 W C -0.412 176.154 176.519 0.077 0.000 1.319 92 W CA -0.560 56.820 57.345 0.059 0.000 0.791 92 W CB -2.258 27.250 29.460 0.081 0.000 2.419 92 W HN 0.083 nan 8.180 nan 0.000 1.406 93 L N 1.970 123.300 121.223 0.178 0.000 2.416 93 L HA 0.237 4.574 4.340 -0.004 0.000 0.272 93 L C 0.884 178.012 176.870 0.430 0.000 1.161 93 L CA -0.142 54.866 54.840 0.280 0.000 0.845 93 L CB 0.162 42.423 42.059 0.338 0.000 1.119 93 L HN -0.078 nan 8.230 nan 0.000 0.464 94 I N 3.693 124.523 120.570 0.433 0.000 2.466 94 I HA 0.346 4.513 4.170 -0.004 0.000 0.289 94 I C -0.591 175.743 176.117 0.363 0.000 1.026 94 I CA -0.528 61.043 61.300 0.452 0.000 1.078 94 I CB 1.382 39.568 38.000 0.310 0.000 1.249 94 I HN 0.380 nan 8.210 nan 0.000 0.429 95 Y N 4.594 125.053 120.300 0.265 0.000 2.587 95 Y HA 0.582 5.130 4.550 -0.004 0.000 0.337 95 Y C 0.291 176.293 175.900 0.169 0.000 1.065 95 Y CA -0.878 57.318 58.100 0.161 0.000 1.126 95 Y CB 2.064 40.555 38.460 0.053 0.000 1.279 95 Y HN 0.478 nan 8.280 nan 0.000 0.489 96 K N -0.513 120.019 120.400 0.219 0.000 2.385 96 K HA 0.809 5.127 4.320 -0.004 0.000 0.248 96 K C -1.378 175.276 176.600 0.090 0.000 0.955 96 K CA -0.844 55.502 56.287 0.098 0.000 0.816 96 K CB 2.404 34.641 32.500 -0.438 0.000 1.250 96 K HN 0.567 nan 8.250 nan 0.000 0.434 97 T N 0.107 114.684 114.554 0.039 0.000 2.912 97 T HA 0.321 4.668 4.350 -0.004 0.000 0.299 97 T C -0.191 174.443 174.700 -0.110 0.000 1.052 97 T CA -0.436 61.562 62.100 -0.170 0.000 0.996 97 T CB 1.442 70.036 68.868 -0.456 0.000 1.070 97 T HN 0.774 nan 8.240 nan 0.000 0.465 98 T N -0.119 114.350 114.554 -0.142 0.000 3.145 98 T HA 0.269 4.616 4.350 -0.004 0.000 0.281 98 T C 0.012 174.631 174.700 -0.134 0.000 1.003 98 T CA -0.199 61.856 62.100 -0.075 0.000 0.901 98 T CB -0.135 68.721 68.868 -0.020 0.000 1.112 98 T HN 0.628 nan 8.240 nan 0.000 0.535 99 D N -0.307 119.979 120.400 -0.190 0.000 2.895 99 D HA 0.144 4.781 4.640 -0.004 0.000 0.350 99 D C -0.197 176.070 176.300 -0.054 0.000 1.389 99 D CA -0.794 53.141 54.000 -0.109 0.000 0.812 99 D CB -1.314 39.439 40.800 -0.078 0.000 1.164 99 D HN 0.419 nan 8.370 nan 0.000 0.455 100 H N -0.072 118.867 119.070 -0.219 0.000 2.677 100 H HA -0.255 4.299 4.556 -0.005 0.000 0.321 100 H C -0.469 174.792 175.328 -0.112 0.000 1.171 100 H CA 0.940 56.843 56.048 -0.242 0.000 1.139 100 H CB -2.015 27.740 29.762 -0.013 0.000 1.515 100 H HN 0.335 nan 8.280 nan 0.000 0.423 101 Y N -3.767 116.445 120.300 -0.147 0.000 4.668 101 Y HA -0.405 4.143 4.550 -0.004 0.000 0.234 101 Y C 1.685 177.388 175.900 -0.329 0.000 1.056 101 Y CA 1.099 59.010 58.100 -0.316 0.000 2.025 101 Y CB -1.998 36.556 38.460 0.158 0.000 1.613 101 Y HN 0.588 nan 8.280 nan 0.000 0.653 102 Q N 0.205 119.904 119.800 -0.169 0.000 2.123 102 Q HA 0.022 4.359 4.340 -0.004 0.000 0.196 102 Q C 1.126 177.010 176.000 -0.194 0.000 0.958 102 Q CA 1.530 57.277 55.803 -0.092 0.000 0.841 102 Q CB 0.355 29.073 28.738 -0.033 0.000 0.915 102 Q HN 0.600 nan 8.270 nan 0.000 0.455 103 T N -2.210 112.119 114.554 -0.376 0.000 2.906 103 T HA 0.648 4.996 4.350 -0.004 0.000 0.295 103 T C -0.877 173.491 174.700 -0.554 0.000 1.061 103 T CA -0.821 61.100 62.100 -0.298 0.000 1.000 103 T CB 1.356 70.159 68.868 -0.108 0.000 1.103 103 T HN -0.041 nan 8.240 nan 0.000 0.486 104 F N -0.091 119.879 119.950 0.033 0.000 2.588 104 F HA 0.694 5.219 4.527 -0.003 0.000 0.314 104 F C 0.284 176.148 175.800 0.108 0.000 1.069 104 F CA -0.792 57.252 58.000 0.074 0.000 0.931 104 F CB 2.897 41.955 39.000 0.095 0.000 1.260 104 F HN 0.624 nan 8.300 nan 0.000 0.465 105 T N 1.380 116.086 114.554 0.253 0.000 2.841 105 T HA 0.258 4.605 4.350 -0.004 0.000 0.285 105 T C -0.779 173.806 174.700 -0.192 0.000 0.991 105 T CA -0.947 61.174 62.100 0.035 0.000 0.966 105 T CB 1.560 70.389 68.868 -0.066 0.000 0.962 105 T HN 0.490 nan 8.240 nan 0.000 0.438 106 K N 3.311 123.404 120.400 -0.511 0.000 2.379 106 K HA 0.294 4.611 4.320 -0.004 0.000 0.284 106 K C 0.848 177.216 176.600 -0.387 0.000 1.044 106 K CA -0.121 55.605 56.287 -0.935 0.000 0.974 106 K CB 0.168 32.166 32.500 -0.836 0.000 0.962 106 K HN 0.732 nan 8.250 nan 0.000 0.474 107 I N 0.403 120.813 120.570 -0.267 0.000 4.403 107 I HA 0.287 4.455 4.170 -0.004 0.000 0.331 107 I C 0.018 176.109 176.117 -0.043 0.000 1.327 107 I CA -0.648 60.583 61.300 -0.115 0.000 1.175 107 I CB 0.425 38.382 38.000 -0.071 0.000 1.165 107 I HN 0.312 nan 8.210 nan 0.000 0.413 108 R N 0.000 120.490 120.500 -0.017 0.000 2.786 108 R HA 0.000 4.337 4.340 -0.004 0.000 0.208 108 R CA 0.000 56.123 56.100 0.038 0.000 0.921 108 R CB 0.000 30.350 30.300 0.083 0.000 0.687 108 R HN 0.000 nan 8.270 nan 0.000 0.535