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 2hhh_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A 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 0.000 176.322 176.300 0.036 0.000 1.140 1 M CA 0.000 55.343 55.300 0.072 0.000 0.988 1 M CB 0.000 32.644 32.600 0.074 0.000 1.302 2 R N 0.519 121.044 120.500 0.041 0.000 2.807 2 R HA 0.666 5.006 4.340 -0.000 0.000 0.276 2 R C -0.818 175.284 176.300 -0.329 0.000 0.979 2 R CA -1.055 54.928 56.100 -0.194 0.000 0.928 2 R CB 2.578 32.662 30.300 -0.360 0.000 1.191 2 R HN 0.548 nan 8.270 nan 0.000 0.471 3 R N 1.842 122.144 120.500 -0.330 0.000 2.340 3 R HA 0.226 4.566 4.340 -0.000 0.000 0.300 3 R C -0.922 175.148 176.300 -0.382 0.000 1.069 3 R CA 0.267 56.243 56.100 -0.206 0.000 0.984 3 R CB 0.429 30.670 30.300 -0.098 0.000 1.003 3 R HN 0.534 nan 8.270 nan 0.000 0.459 4 Y N 1.069 121.354 120.300 -0.026 0.000 2.914 4 Y HA 0.395 4.945 4.550 -0.000 0.000 0.315 4 Y C -0.335 175.518 175.900 -0.077 0.000 1.345 4 Y CA -0.848 57.232 58.100 -0.033 0.000 1.121 4 Y CB 1.655 40.090 38.460 -0.041 0.000 1.363 4 Y HN 0.421 nan 8.280 nan 0.000 0.566 5 E N 0.571 120.842 120.200 0.119 0.000 2.448 5 E HA 0.298 4.648 4.350 -0.000 0.000 0.288 5 E C -1.866 174.682 176.600 -0.086 0.000 0.936 5 E CA -0.304 56.032 56.400 -0.106 0.000 0.809 5 E CB 2.028 31.784 29.700 0.092 0.000 1.408 5 E HN 0.204 nan 8.360 nan 0.000 0.393 6 V N 3.836 123.659 119.914 -0.152 0.000 2.387 6 V HA 0.104 4.224 4.120 -0.000 0.000 0.260 6 V C 0.133 176.236 176.094 0.014 0.000 1.054 6 V CA -0.321 61.965 62.300 -0.024 0.000 0.967 6 V CB 0.206 32.057 31.823 0.047 0.000 1.036 6 V HN 0.527 nan 8.190 nan 0.000 0.481 7 N N 6.319 125.071 118.700 0.086 0.000 2.426 7 N HA 0.501 5.241 4.740 -0.000 0.000 0.257 7 N C -0.706 174.900 175.510 0.160 0.000 1.002 7 N CA -0.156 52.994 53.050 0.166 0.000 0.942 7 N CB 1.915 40.526 38.487 0.207 0.000 1.112 7 N HN 0.517 nan 8.380 nan 0.000 0.499 8 I N 2.029 122.704 120.570 0.175 0.000 2.465 8 I HA 0.375 4.545 4.170 -0.000 0.000 0.291 8 I C -0.468 175.736 176.117 0.144 0.000 1.014 8 I CA -1.002 60.391 61.300 0.155 0.000 1.093 8 I CB 2.128 40.235 38.000 0.178 0.000 1.267 8 I HN -0.036 nan 8.210 nan 0.000 0.431 9 V N 6.711 126.677 119.914 0.087 0.000 2.483 9 V HA 0.525 4.645 4.120 -0.000 0.000 0.297 9 V C -0.449 175.618 176.094 -0.046 0.000 1.027 9 V CA -0.586 61.686 62.300 -0.046 0.000 0.855 9 V CB 1.570 33.370 31.823 -0.039 0.000 0.995 9 V HN 0.529 nan 8.190 nan 0.000 0.424 10 L N 1.380 122.568 121.223 -0.059 0.000 2.303 10 L HA 0.715 5.055 4.340 -0.000 0.000 0.256 10 L C 0.027 176.862 176.870 -0.059 0.000 1.034 10 L CA -1.074 53.746 54.840 -0.033 0.000 0.832 10 L CB 0.907 42.968 42.059 0.004 0.000 1.403 10 L HN 0.422 nan 8.230 nan 0.000 0.419 11 N N 2.127 120.793 118.700 -0.057 0.000 2.138 11 N HA -0.055 4.685 4.740 -0.000 0.000 0.271 11 N C -1.873 173.590 175.510 -0.078 0.000 1.272 11 N CA -0.282 52.729 53.050 -0.064 0.000 0.819 11 N CB 0.626 39.079 38.487 -0.057 0.000 1.052 11 N HN 0.673 nan 8.380 nan 0.000 0.479 12 P HA 0.166 nan 4.420 nan 0.000 0.254 12 P C -0.707 176.559 177.300 -0.056 0.000 1.494 12 P CA 0.106 63.178 63.100 -0.047 0.000 0.961 12 P CB 0.115 31.800 31.700 -0.025 0.000 1.493 13 N N 0.069 118.728 118.700 -0.069 0.000 2.238 13 N HA 0.162 4.902 4.740 -0.000 0.000 0.235 13 N C 0.141 175.605 175.510 -0.077 0.000 1.209 13 N CA -0.121 52.894 53.050 -0.059 0.000 0.879 13 N CB 0.882 39.345 38.487 -0.041 0.000 1.136 13 N HN 0.211 nan 8.380 nan 0.000 0.517 14 L N 2.367 123.519 121.223 -0.118 0.000 2.313 14 L HA 0.161 4.501 4.340 -0.000 0.000 0.282 14 L C 0.142 176.933 176.870 -0.131 0.000 1.092 14 L CA -0.672 54.092 54.840 -0.127 0.000 0.831 14 L CB 0.268 42.229 42.059 -0.164 0.000 1.159 14 L HN 0.087 nan 8.230 nan 0.000 0.442 15 D N 1.588 121.934 120.400 -0.089 0.000 2.378 15 D HA -0.079 4.561 4.640 -0.000 0.000 0.238 15 D C 0.906 177.156 176.300 -0.084 0.000 1.180 15 D CA -0.449 53.508 54.000 -0.072 0.000 0.895 15 D CB 0.679 41.450 40.800 -0.049 0.000 1.192 15 D HN 0.437 nan 8.370 nan 0.000 0.438 16 Q N 1.553 121.313 119.800 -0.066 0.000 2.142 16 Q HA -0.307 4.033 4.340 -0.000 0.000 0.213 16 Q C 1.527 177.495 176.000 -0.054 0.000 1.004 16 Q CA 2.675 58.443 55.803 -0.059 0.000 0.883 16 Q CB -0.663 28.057 28.738 -0.031 0.000 0.939 16 Q HN 0.582 nan 8.270 nan 0.000 0.413 17 S N 0.191 115.866 115.700 -0.042 0.000 2.404 17 S HA -0.251 4.219 4.470 -0.000 0.000 0.216 17 S C 1.810 176.384 174.600 -0.042 0.000 1.039 17 S CA 1.316 59.497 58.200 -0.033 0.000 1.062 17 S CB -0.709 62.476 63.200 -0.026 0.000 1.046 17 S HN 0.528 nan 8.310 nan 0.000 0.415 18 Q N 0.922 120.693 119.800 -0.049 0.000 2.084 18 Q HA -0.265 4.075 4.340 -0.000 0.000 0.215 18 Q C 2.196 178.156 176.000 -0.067 0.000 1.020 18 Q CA 2.004 57.775 55.803 -0.053 0.000 0.887 18 Q CB -0.736 27.965 28.738 -0.062 0.000 0.975 18 Q HN 0.485 nan 8.270 nan 0.000 0.413 19 L N 0.229 121.387 121.223 -0.108 0.000 1.957 19 L HA -0.308 4.032 4.340 -0.000 0.000 0.228 19 L C 2.232 179.064 176.870 -0.063 0.000 1.086 19 L CA 1.987 56.740 54.840 -0.146 0.000 0.796 19 L CB -0.565 41.346 42.059 -0.247 0.000 0.900 19 L HN 0.333 nan 8.230 nan 0.000 0.439 20 A N -0.849 121.947 122.820 -0.039 0.000 2.186 20 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 20 A C 2.005 179.591 177.584 0.004 0.000 1.159 20 A CA 1.781 53.819 52.037 0.002 0.000 0.680 20 A CB -0.793 18.210 19.000 0.005 0.000 0.787 20 A HN 0.611 nan 8.150 nan 0.000 0.467 21 L N -0.412 120.805 121.223 -0.011 0.000 2.007 21 L HA -0.058 4.282 4.340 -0.000 0.000 0.205 21 L C 2.125 178.996 176.870 0.002 0.000 1.073 21 L CA 2.309 57.145 54.840 -0.006 0.000 0.744 21 L CB -0.765 41.285 42.059 -0.015 0.000 0.898 21 L HN 0.319 nan 8.230 nan 0.000 0.435 22 E N 0.684 120.883 120.200 -0.001 0.000 2.012 22 E HA -0.267 4.083 4.350 -0.000 0.000 0.197 22 E C 2.102 178.724 176.600 0.036 0.000 1.007 22 E CA 1.648 58.056 56.400 0.013 0.000 0.816 22 E CB -0.530 29.175 29.700 0.009 0.000 0.762 22 E HN 0.539 nan 8.360 nan 0.000 0.451 23 K N 0.501 120.935 120.400 0.058 0.000 2.184 23 K HA -0.290 4.030 4.320 -0.000 0.000 0.210 23 K C 2.153 178.791 176.600 0.063 0.000 1.048 23 K CA 1.993 58.340 56.287 0.100 0.000 0.931 23 K CB -0.210 32.358 32.500 0.113 0.000 0.718 23 K HN 0.146 nan 8.250 nan 0.000 0.465 24 E N 1.434 121.654 120.200 0.034 0.000 2.001 24 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 24 E C 1.843 178.445 176.600 0.002 0.000 0.994 24 E CA 1.399 57.808 56.400 0.015 0.000 0.815 24 E CB -0.375 29.331 29.700 0.010 0.000 0.770 24 E HN 0.270 nan 8.360 nan 0.000 0.453 25 I N 0.711 121.284 120.570 0.005 0.000 2.182 25 I HA -0.364 3.806 4.170 -0.000 0.000 0.248 25 I C 2.550 178.662 176.117 -0.007 0.000 1.073 25 I CA 1.531 62.832 61.300 0.003 0.000 1.335 25 I CB -0.613 37.392 38.000 0.008 0.000 1.031 25 I HN 0.261 nan 8.210 nan 0.000 0.420 26 I N 0.144 120.708 120.570 -0.011 0.000 2.060 26 I HA -0.306 3.864 4.170 -0.000 0.000 0.233 26 I C 2.750 178.798 176.117 -0.116 0.000 1.054 26 I CA 1.395 62.661 61.300 -0.057 0.000 1.318 26 I CB -0.581 37.403 38.000 -0.028 0.000 1.054 26 I HN 0.307 nan 8.210 nan 0.000 0.395 27 Q N 0.163 119.892 119.800 -0.118 0.000 2.268 27 Q HA -0.296 4.044 4.340 -0.000 0.000 0.213 27 Q C 2.131 178.084 176.000 -0.079 0.000 0.995 27 Q CA 1.795 57.524 55.803 -0.123 0.000 0.901 27 Q CB -0.499 28.211 28.738 -0.048 0.000 0.921 27 Q HN 0.506 nan 8.270 nan 0.000 0.421 28 R N -0.425 120.048 120.500 -0.045 0.000 2.043 28 R HA 0.042 4.382 4.340 -0.000 0.000 0.221 28 R C 2.261 178.555 176.300 -0.010 0.000 1.196 28 R CA 0.961 57.046 56.100 -0.026 0.000 0.949 28 R CB -0.331 29.960 30.300 -0.015 0.000 0.838 28 R HN 0.174 nan 8.270 nan 0.000 0.446 29 A N 1.653 124.482 122.820 0.015 0.000 1.971 29 A HA -0.223 4.097 4.320 -0.000 0.000 0.222 29 A C 2.206 179.883 177.584 0.156 0.000 1.182 29 A CA 1.597 53.690 52.037 0.093 0.000 0.649 29 A CB -0.856 18.207 19.000 0.105 0.000 0.818 29 A HN 0.386 nan 8.150 nan 0.000 0.458 30 L N -1.096 120.147 121.223 0.034 0.000 1.955 30 L HA -0.266 4.074 4.340 -0.000 0.000 0.213 30 L C 2.678 179.579 176.870 0.052 0.000 1.072 30 L CA 2.100 56.946 54.840 0.009 0.000 0.755 30 L CB -0.847 41.130 42.059 -0.136 0.000 0.888 30 L HN 0.500 nan 8.230 nan 0.000 0.432 31 E N 0.178 120.374 120.200 -0.007 0.000 2.108 31 E HA -0.305 4.045 4.350 -0.000 0.000 0.203 31 E C 1.879 178.463 176.600 -0.026 0.000 1.022 31 E CA 1.833 58.223 56.400 -0.017 0.000 0.823 31 E CB -0.365 29.316 29.700 -0.031 0.000 0.744 31 E HN 0.551 nan 8.360 nan 0.000 0.456 32 N N -0.321 118.346 118.700 -0.056 0.000 2.132 32 N HA -0.204 4.536 4.740 -0.000 0.000 0.191 32 N C 1.007 176.322 175.510 -0.325 0.000 1.015 32 N CA 1.186 54.101 53.050 -0.225 0.000 0.864 32 N CB -0.174 38.088 38.487 -0.375 0.000 1.006 32 N HN 0.255 nan 8.380 nan 0.000 0.430 33 Y N -0.483 119.784 120.300 -0.054 0.000 2.532 33 Y HA 0.281 4.831 4.550 -0.000 0.000 0.283 33 Y C 1.659 177.529 175.900 -0.050 0.000 1.181 33 Y CA 0.068 58.135 58.100 -0.054 0.000 1.256 33 Y CB 0.394 38.812 38.460 -0.070 0.000 1.112 33 Y HN 0.088 nan 8.280 nan 0.000 0.521 34 G N -0.003 108.829 108.800 0.053 0.000 2.195 34 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.246 34 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.246 34 G C 0.612 175.529 174.900 0.027 0.000 0.984 34 G CA -0.218 44.900 45.100 0.031 0.000 0.633 34 G HN 0.643 nan 8.290 nan 0.000 0.525 35 A N 0.915 123.753 122.820 0.029 0.000 2.509 35 A HA 0.384 4.704 4.320 -0.000 0.000 0.282 35 A C 0.959 178.532 177.584 -0.019 0.000 1.159 35 A CA 1.279 53.311 52.037 -0.008 0.000 0.863 35 A CB -0.340 18.635 19.000 -0.042 0.000 1.029 35 A HN 0.835 nan 8.150 nan 0.000 0.542 36 R N 3.969 124.469 120.500 -0.001 0.000 2.235 36 R HA 0.395 4.735 4.340 -0.000 0.000 0.338 36 R C -0.718 175.580 176.300 -0.004 0.000 1.087 36 R CA -0.469 55.631 56.100 -0.001 0.000 0.948 36 R CB 0.322 30.629 30.300 0.012 0.000 1.099 36 R HN 0.411 nan 8.270 nan 0.000 0.483 37 V N 4.630 124.535 119.914 -0.016 0.000 2.872 37 V HA -0.027 4.093 4.120 -0.000 0.000 0.307 37 V C 1.037 177.142 176.094 0.018 0.000 1.072 37 V CA 0.561 62.858 62.300 -0.004 0.000 1.148 37 V CB 1.322 33.147 31.823 0.005 0.000 0.954 37 V HN 0.884 nan 8.190 nan 0.000 0.490 38 E N 2.727 122.941 120.200 0.023 0.000 2.514 38 E HA 0.227 4.577 4.350 -0.000 0.000 0.215 38 E C -0.059 176.578 176.600 0.062 0.000 0.946 38 E CA -0.028 56.395 56.400 0.037 0.000 1.038 38 E CB 0.683 30.402 29.700 0.033 0.000 1.069 38 E HN 0.844 nan 8.360 nan 0.000 0.503 39 K N -1.306 119.136 120.400 0.070 0.000 3.529 39 K HA 0.325 4.645 4.320 -0.000 0.000 0.412 39 K C -1.758 174.921 176.600 0.132 0.000 1.132 39 K CA -0.653 55.705 56.287 0.118 0.000 0.912 39 K CB 0.839 33.432 32.500 0.154 0.000 1.396 39 K HN -0.062 nan 8.250 nan 0.000 0.478 40 V N -0.170 119.859 119.914 0.192 0.000 3.206 40 V HA 0.616 4.736 4.120 -0.000 0.000 0.305 40 V C -1.808 174.439 176.094 0.255 0.000 1.257 40 V CA -0.380 62.034 62.300 0.190 0.000 1.057 40 V CB 2.396 34.289 31.823 0.116 0.000 1.075 40 V HN 0.866 nan 8.190 nan 0.000 0.443 41 E N 2.028 122.390 120.200 0.270 0.000 2.275 41 E HA 0.433 4.783 4.350 -0.000 0.000 0.270 41 E C -1.569 175.053 176.600 0.037 0.000 0.882 41 E CA -0.484 56.002 56.400 0.144 0.000 0.758 41 E CB 2.572 32.322 29.700 0.085 0.000 1.195 41 E HN 0.669 nan 8.360 nan 0.000 0.419 42 E N 3.822 124.017 120.200 -0.010 0.000 2.114 42 E HA 0.172 4.522 4.350 -0.000 0.000 0.266 42 E C 0.074 176.611 176.600 -0.104 0.000 0.896 42 E CA -0.280 56.078 56.400 -0.069 0.000 0.750 42 E CB 0.667 30.352 29.700 -0.025 0.000 1.121 42 E HN 0.346 nan 8.360 nan 0.000 0.413 43 L N 3.162 124.303 121.223 -0.137 0.000 2.515 43 L HA 0.260 4.600 4.340 -0.000 0.000 0.223 43 L C 1.420 178.176 176.870 -0.190 0.000 1.079 43 L CA 1.389 56.163 54.840 -0.110 0.000 0.857 43 L CB -1.262 40.761 42.059 -0.060 0.000 1.050 43 L HN 0.897 nan 8.230 nan 0.000 0.476 44 G N 0.955 109.439 108.800 -0.525 0.000 2.596 44 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.304 44 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.304 44 G C 0.350 175.022 174.900 -0.381 0.000 1.189 44 G CA 0.038 44.482 45.100 -1.094 0.000 0.986 44 G HN 0.160 nan 8.290 nan 0.000 0.548 45 L N 1.705 122.904 121.223 -0.041 0.000 2.410 45 L HA 0.504 4.844 4.340 -0.000 0.000 0.273 45 L C 0.840 177.775 176.870 0.109 0.000 1.152 45 L CA 0.257 55.138 54.840 0.068 0.000 0.855 45 L CB 0.493 42.613 42.059 0.102 0.000 1.129 45 L HN 0.558 nan 8.230 nan 0.000 0.463 46 R N 3.304 123.911 120.500 0.177 0.000 2.535 46 R HA 0.341 4.681 4.340 -0.000 0.000 0.274 46 R C -1.123 175.287 176.300 0.183 0.000 1.090 46 R CA -1.171 55.060 56.100 0.219 0.000 0.930 46 R CB 2.138 32.648 30.300 0.350 0.000 1.223 46 R HN 0.481 nan 8.270 nan 0.000 0.441 47 R N 2.547 123.105 120.500 0.097 0.000 2.489 47 R HA 0.210 4.550 4.340 -0.000 0.000 0.287 47 R C 0.263 176.605 176.300 0.070 0.000 1.053 47 R CA -0.150 55.989 56.100 0.065 0.000 1.036 47 R CB -0.006 30.319 30.300 0.041 0.000 0.966 47 R HN 0.457 nan 8.270 nan 0.000 0.432 48 L N 1.504 122.752 121.223 0.041 0.000 2.418 48 L HA 0.194 4.534 4.340 -0.000 0.000 0.265 48 L C 1.660 178.540 176.870 0.017 0.000 1.143 48 L CA -0.206 54.633 54.840 -0.002 0.000 0.809 48 L CB 0.892 42.877 42.059 -0.123 0.000 1.124 48 L HN 0.690 nan 8.230 nan 0.000 0.456 49 A N 2.472 125.324 122.820 0.053 0.000 1.972 49 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 49 A C 0.320 178.050 177.584 0.243 0.000 1.169 49 A CA 1.422 53.553 52.037 0.157 0.000 0.635 49 A CB -0.443 18.702 19.000 0.242 0.000 0.810 49 A HN 0.693 nan 8.150 nan 0.000 0.446 50 Y N -3.527 116.797 120.300 0.040 0.000 2.588 50 Y HA 0.679 5.229 4.550 -0.000 0.000 0.343 50 Y C -3.262 172.661 175.900 0.039 0.000 1.065 50 Y CA -3.975 54.146 58.100 0.035 0.000 1.038 50 Y CB 0.556 39.034 38.460 0.030 0.000 1.297 50 Y HN -0.142 nan 8.280 nan 0.000 0.467 51 P HA 0.247 nan 4.420 nan 0.000 0.271 51 P C -0.667 176.640 177.300 0.011 0.000 1.226 51 P CA 0.516 63.635 63.100 0.032 0.000 0.765 51 P CB 1.119 32.859 31.700 0.068 0.000 0.835 52 I N 2.353 122.872 120.570 -0.085 0.000 2.362 52 I HA 0.368 4.538 4.170 -0.000 0.000 0.289 52 I C 0.633 176.739 176.117 -0.020 0.000 0.994 52 I CA -0.883 60.376 61.300 -0.068 0.000 1.158 52 I CB 1.323 39.234 38.000 -0.148 0.000 1.315 52 I HN 0.472 nan 8.210 nan 0.000 0.451 53 A N 6.092 128.922 122.820 0.017 0.000 2.667 53 A HA -0.228 4.092 4.320 -0.000 0.000 0.298 53 A C 1.317 178.905 177.584 0.007 0.000 1.483 53 A CA 1.048 53.092 52.037 0.013 0.000 0.738 53 A CB -1.314 17.685 19.000 -0.001 0.000 1.067 53 A HN 0.905 nan 8.150 nan 0.000 0.451 54 K N -1.505 118.907 120.400 0.019 0.000 3.599 54 K HA -0.258 4.062 4.320 -0.000 0.000 0.317 54 K C 0.110 176.714 176.600 0.006 0.000 0.781 54 K CA 1.936 58.233 56.287 0.016 0.000 1.375 54 K CB -1.712 30.794 32.500 0.011 0.000 1.412 54 K HN 1.080 nan 8.250 nan 0.000 0.455 55 D N 2.880 123.276 120.400 -0.007 0.000 2.317 55 D HA 0.111 4.751 4.640 -0.000 0.000 0.252 55 D C -1.785 174.501 176.300 -0.023 0.000 1.174 55 D CA -1.668 52.323 54.000 -0.015 0.000 0.866 55 D CB 1.058 41.843 40.800 -0.025 0.000 1.127 55 D HN 0.039 nan 8.370 nan 0.000 0.467 56 P HA 0.031 nan 4.420 nan 0.000 0.258 56 P C -0.739 176.554 177.300 -0.011 0.000 1.559 56 P CA 0.262 63.357 63.100 -0.010 0.000 0.855 56 P CB 0.224 31.929 31.700 0.009 0.000 1.594 57 Q N -1.294 118.490 119.800 -0.027 0.000 2.575 57 Q HA 0.725 5.065 4.340 -0.000 0.000 0.290 57 Q C -0.709 175.243 176.000 -0.080 0.000 0.963 57 Q CA -0.910 54.880 55.803 -0.022 0.000 0.783 57 Q CB 2.034 30.769 28.738 -0.004 0.000 1.467 57 Q HN 0.052 nan 8.270 nan 0.000 0.402 58 G N 0.010 108.723 108.800 -0.146 0.000 2.742 58 G HA2 0.478 4.438 3.960 -0.000 0.000 0.296 58 G HA3 0.478 4.438 3.960 -0.000 0.000 0.296 58 G C -2.404 172.153 174.900 -0.571 0.000 1.436 58 G CA -0.430 44.444 45.100 -0.377 0.000 0.928 58 G HN 0.365 nan 8.290 nan 0.000 0.520 59 Y N 0.735 120.675 120.300 -0.600 0.000 2.313 59 Y HA 0.694 5.244 4.550 -0.000 0.000 0.332 59 Y C -0.772 174.746 175.900 -0.636 0.000 1.071 59 Y CA -0.968 56.868 58.100 -0.440 0.000 1.169 59 Y CB 1.016 39.350 38.460 -0.210 0.000 1.192 59 Y HN 0.329 nan 8.280 nan 0.000 0.487 60 F N 6.354 126.096 119.950 -0.346 0.000 2.444 60 F HA 0.502 5.029 4.527 -0.000 0.000 0.342 60 F C -0.920 174.752 175.800 -0.212 0.000 1.121 60 F CA -0.747 57.137 58.000 -0.193 0.000 0.997 60 F CB 1.074 39.985 39.000 -0.148 0.000 1.130 60 F HN 0.165 nan 8.300 nan 0.000 0.454 61 L N 3.303 124.574 121.223 0.080 0.000 2.319 61 L HA 0.344 4.684 4.340 -0.000 0.000 0.281 61 L C -1.421 175.400 176.870 -0.083 0.000 1.005 61 L CA -0.583 54.218 54.840 -0.064 0.000 0.828 61 L CB 1.476 43.538 42.059 0.005 0.000 1.227 61 L HN 0.685 nan 8.230 nan 0.000 0.415 62 W N 5.044 126.106 121.300 -0.396 0.000 2.424 62 W HA 0.520 5.180 4.660 -0.000 0.000 0.318 62 W C -1.479 174.816 176.519 -0.373 0.000 1.016 62 W CA -0.563 56.616 57.345 -0.276 0.000 1.268 62 W CB 0.798 30.173 29.460 -0.141 0.000 1.297 62 W HN 0.247 nan 8.180 nan 0.000 0.428 63 Y N 3.286 123.235 120.300 -0.584 0.000 2.409 63 Y HA 0.268 4.818 4.550 -0.000 0.000 0.339 63 Y C 0.649 175.970 175.900 -0.966 0.000 1.033 63 Y CA -0.970 56.773 58.100 -0.596 0.000 1.094 63 Y CB 2.093 40.388 38.460 -0.274 0.000 1.210 63 Y HN 0.429 nan 8.280 nan 0.000 0.456 64 Q N 3.415 122.835 119.800 -0.634 0.000 2.715 64 Q HA 0.342 4.682 4.340 -0.000 0.000 0.399 64 Q C -0.315 175.597 176.000 -0.147 0.000 1.017 64 Q CA -0.476 55.031 55.803 -0.493 0.000 1.077 64 Q CB 0.285 28.788 28.738 -0.392 0.000 1.350 64 Q HN 0.757 nan 8.270 nan 0.000 0.421 65 V N -0.690 119.173 119.914 -0.085 0.000 3.996 65 V HA 0.132 4.252 4.120 -0.000 0.000 0.296 65 V C -0.248 175.887 176.094 0.067 0.000 1.074 65 V CA 0.167 62.462 62.300 -0.009 0.000 1.132 65 V CB 1.109 32.914 31.823 -0.030 0.000 1.161 65 V HN 0.688 nan 8.190 nan 0.000 0.475 66 E N 1.676 121.929 120.200 0.088 0.000 2.404 66 E HA 0.566 4.916 4.350 -0.000 0.000 0.298 66 E C -0.917 175.755 176.600 0.121 0.000 0.908 66 E CA -0.672 55.801 56.400 0.122 0.000 0.808 66 E CB 1.215 30.950 29.700 0.058 0.000 1.380 66 E HN 0.980 nan 8.360 nan 0.000 0.392 67 M N 0.925 120.645 119.600 0.200 0.000 3.079 67 M HA 0.673 5.153 4.480 -0.000 0.000 0.277 67 M C -2.820 173.570 176.300 0.150 0.000 1.317 67 M CA -2.484 52.887 55.300 0.119 0.000 0.793 67 M CB 1.839 34.457 32.600 0.031 0.000 1.690 67 M HN -0.027 nan 8.290 nan 0.000 0.451 68 P HA 0.178 nan 4.420 nan 0.000 0.269 68 P C -0.743 176.604 177.300 0.079 0.000 1.252 68 P CA 0.144 63.293 63.100 0.082 0.000 0.780 68 P CB 0.550 32.285 31.700 0.058 0.000 0.829 69 E N 2.545 122.826 120.200 0.136 0.000 2.118 69 E HA -0.249 4.101 4.350 -0.000 0.000 0.195 69 E C 1.279 177.912 176.600 0.056 0.000 0.992 69 E CA 1.488 57.979 56.400 0.151 0.000 0.804 69 E CB -0.772 29.048 29.700 0.199 0.000 0.741 69 E HN 0.545 nan 8.360 nan 0.000 0.458 70 D N 0.729 121.159 120.400 0.050 0.000 2.403 70 D HA -0.182 4.458 4.640 -0.000 0.000 0.227 70 D C 0.773 177.088 176.300 0.024 0.000 0.995 70 D CA 0.560 54.580 54.000 0.033 0.000 0.928 70 D CB -0.019 40.801 40.800 0.034 0.000 0.887 70 D HN 0.229 nan 8.370 nan 0.000 0.529 71 R N -0.251 120.255 120.500 0.010 0.000 2.549 71 R HA 0.182 4.522 4.340 -0.000 0.000 0.399 71 R C 1.356 177.595 176.300 -0.102 0.000 0.964 71 R CA -0.073 56.037 56.100 0.017 0.000 1.173 71 R CB 0.967 31.342 30.300 0.126 0.000 1.535 71 R HN 0.012 nan 8.270 nan 0.000 0.551 72 V N 1.070 120.891 119.914 -0.155 0.000 2.453 72 V HA -0.175 3.945 4.120 -0.000 0.000 0.247 72 V C 1.837 177.790 176.094 -0.234 0.000 1.048 72 V CA 1.430 63.558 62.300 -0.287 0.000 1.049 72 V CB -0.308 31.279 31.823 -0.393 0.000 0.672 72 V HN 0.356 nan 8.190 nan 0.000 0.457 73 N N 0.433 119.047 118.700 -0.144 0.000 2.443 73 N HA -0.137 4.603 4.740 -0.000 0.000 0.184 73 N C 1.357 176.784 175.510 -0.139 0.000 1.037 73 N CA 1.335 54.318 53.050 -0.112 0.000 0.896 73 N CB -0.055 38.398 38.487 -0.057 0.000 0.959 73 N HN 0.613 nan 8.380 nan 0.000 0.442 74 D N 0.687 120.973 120.400 -0.191 0.000 2.202 74 D HA -0.070 4.570 4.640 -0.000 0.000 0.214 74 D C 2.034 178.023 176.300 -0.518 0.000 0.967 74 D CA -0.141 53.713 54.000 -0.244 0.000 0.871 74 D CB -0.203 40.529 40.800 -0.113 0.000 1.020 74 D HN 0.052 nan 8.370 nan 0.000 0.474 75 L N 1.772 122.522 121.223 -0.788 0.000 2.171 75 L HA -0.258 4.082 4.340 -0.000 0.000 0.216 75 L C 2.103 178.699 176.870 -0.457 0.000 1.084 75 L CA 1.876 56.185 54.840 -0.885 0.000 0.771 75 L CB -0.800 40.914 42.059 -0.574 0.000 0.890 75 L HN -0.091 nan 8.230 nan 0.000 0.437 76 A N -0.346 122.291 122.820 -0.304 0.000 1.855 76 A HA -0.173 4.147 4.320 -0.000 0.000 0.213 76 A C 2.252 179.757 177.584 -0.131 0.000 1.195 76 A CA 1.053 52.986 52.037 -0.173 0.000 0.610 76 A CB -0.451 18.476 19.000 -0.122 0.000 0.837 76 A HN 0.423 nan 8.150 nan 0.000 0.444 77 R N -0.544 119.879 120.500 -0.129 0.000 2.168 77 R HA -0.276 4.064 4.340 -0.000 0.000 0.242 77 R C 2.260 178.525 176.300 -0.057 0.000 1.123 77 R CA 2.075 58.131 56.100 -0.073 0.000 0.928 77 R CB -0.458 29.807 30.300 -0.057 0.000 0.873 77 R HN 0.588 nan 8.270 nan 0.000 0.434 78 E N 0.814 120.967 120.200 -0.078 0.000 2.049 78 E HA -0.184 4.166 4.350 -0.000 0.000 0.198 78 E C 1.931 178.516 176.600 -0.025 0.000 1.007 78 E CA 1.530 57.917 56.400 -0.022 0.000 0.809 78 E CB -0.309 29.400 29.700 0.015 0.000 0.749 78 E HN 0.299 nan 8.360 nan 0.000 0.450 79 L N -0.174 121.014 121.223 -0.058 0.000 2.017 79 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 79 L C 2.598 179.461 176.870 -0.013 0.000 1.073 79 L CA 1.660 56.482 54.840 -0.030 0.000 0.745 79 L CB -0.516 41.520 42.059 -0.039 0.000 0.894 79 L HN 0.112 nan 8.230 nan 0.000 0.432 80 R N 0.169 120.657 120.500 -0.021 0.000 2.249 80 R HA -0.122 4.218 4.340 -0.000 0.000 0.230 80 R C 2.087 178.386 176.300 -0.002 0.000 1.121 80 R CA 0.964 57.059 56.100 -0.008 0.000 0.997 80 R CB -0.416 29.877 30.300 -0.012 0.000 0.867 80 R HN 0.447 nan 8.270 nan 0.000 0.465 81 I N 0.531 121.100 120.570 -0.002 0.000 2.493 81 I HA -0.156 4.014 4.170 -0.000 0.000 0.254 81 I C 0.786 176.905 176.117 0.004 0.000 1.160 81 I CA 0.578 61.879 61.300 0.003 0.000 1.445 81 I CB -0.167 37.837 38.000 0.007 0.000 1.086 81 I HN -0.041 nan 8.210 nan 0.000 0.433 82 R N 2.160 122.663 120.500 0.004 0.000 2.458 82 R HA -0.035 4.305 4.340 -0.000 0.000 0.303 82 R C 0.375 176.676 176.300 0.002 0.000 1.013 82 R CA 0.215 56.317 56.100 0.004 0.000 1.026 82 R CB 0.226 30.530 30.300 0.008 0.000 0.948 82 R HN 0.161 nan 8.270 nan 0.000 0.417 83 D N 1.410 121.809 120.400 -0.001 0.000 2.310 83 D HA -0.092 4.548 4.640 -0.000 0.000 0.212 83 D C 1.018 177.314 176.300 -0.007 0.000 0.965 83 D CA 0.937 54.935 54.000 -0.003 0.000 0.879 83 D CB 0.320 41.117 40.800 -0.004 0.000 0.921 83 D HN 0.410 nan 8.370 nan 0.000 0.510 84 N N -0.267 118.427 118.700 -0.010 0.000 2.368 84 N HA -0.024 4.716 4.740 -0.000 0.000 0.176 84 N C 0.162 175.665 175.510 -0.013 0.000 1.021 84 N CA 0.108 53.147 53.050 -0.018 0.000 0.888 84 N CB 0.611 39.082 38.487 -0.027 0.000 0.995 84 N HN -0.017 nan 8.380 nan 0.000 0.437 85 V N 4.582 124.495 119.914 -0.000 0.000 2.393 85 V HA -0.017 4.103 4.120 -0.000 0.000 0.257 85 V C 1.534 177.632 176.094 0.007 0.000 1.040 85 V CA 0.312 62.619 62.300 0.011 0.000 1.097 85 V CB -0.069 31.767 31.823 0.021 0.000 1.101 85 V HN 0.311 nan 8.190 nan 0.000 0.479 86 R N 3.758 124.257 120.500 -0.001 0.000 2.280 86 R HA 0.288 4.628 4.340 -0.000 0.000 0.195 86 R C 0.480 176.791 176.300 0.018 0.000 0.935 86 R CA -0.126 55.975 56.100 0.001 0.000 1.033 86 R CB 0.547 30.837 30.300 -0.017 0.000 0.964 86 R HN 0.347 nan 8.270 nan 0.000 0.489 87 R N 1.071 121.589 120.500 0.030 0.000 2.522 87 R HA 0.405 4.745 4.340 -0.000 0.000 0.283 87 R C -1.735 174.607 176.300 0.070 0.000 1.074 87 R CA -0.665 55.470 56.100 0.057 0.000 0.925 87 R CB 2.665 33.015 30.300 0.082 0.000 1.205 87 R HN -0.079 nan 8.270 nan 0.000 0.436 88 V N 3.787 123.738 119.914 0.062 0.000 2.709 88 V HA 0.639 4.759 4.120 -0.000 0.000 0.308 88 V C -0.261 175.866 176.094 0.056 0.000 1.062 88 V CA -0.756 61.577 62.300 0.055 0.000 0.901 88 V CB 2.314 34.150 31.823 0.022 0.000 1.003 88 V HN 0.758 nan 8.190 nan 0.000 0.425 89 M N 5.075 124.712 119.600 0.063 0.000 2.310 89 M HA 0.514 4.994 4.480 -0.000 0.000 0.242 89 M C -2.192 174.145 176.300 0.060 0.000 1.000 89 M CA -0.206 55.132 55.300 0.062 0.000 0.970 89 M CB 1.669 34.321 32.600 0.087 0.000 2.191 89 M HN 0.448 nan 8.290 nan 0.000 0.470 90 V N 4.977 124.911 119.914 0.033 0.000 2.472 90 V HA 0.720 4.840 4.120 -0.000 0.000 0.290 90 V C -0.383 175.771 176.094 0.099 0.000 1.037 90 V CA -0.572 61.749 62.300 0.035 0.000 0.908 90 V CB 1.739 33.526 31.823 -0.059 0.000 0.985 90 V HN 0.649 nan 8.190 nan 0.000 0.454 91 V N 3.852 123.858 119.914 0.153 0.000 2.823 91 V HA 0.445 4.565 4.120 -0.000 0.000 0.312 91 V C -0.171 176.046 176.094 0.205 0.000 1.072 91 V CA -1.297 61.103 62.300 0.166 0.000 0.937 91 V CB 2.265 34.173 31.823 0.141 0.000 1.013 91 V HN 0.807 nan 8.190 nan 0.000 0.430 92 K N 1.442 121.919 120.400 0.129 0.000 2.322 92 K HA 0.337 4.657 4.320 -0.000 0.000 0.283 92 K C 0.047 176.641 176.600 -0.010 0.000 1.042 92 K CA -0.106 56.167 56.287 -0.023 0.000 0.958 92 K CB 0.795 33.252 32.500 -0.071 0.000 0.984 92 K HN 0.604 nan 8.250 nan 0.000 0.473 93 S N 3.166 118.836 115.700 -0.050 0.000 2.481 93 S HA -0.000 4.470 4.470 -0.000 0.000 0.282 93 S C -0.259 174.344 174.600 0.005 0.000 1.243 93 S CA -0.120 58.092 58.200 0.020 0.000 1.078 93 S CB 0.134 63.348 63.200 0.023 0.000 0.916 93 S HN 0.367 nan 8.310 nan 0.000 0.495 94 Q N 2.463 122.285 119.800 0.037 0.000 2.316 94 Q HA 0.277 4.617 4.340 -0.000 0.000 0.264 94 Q C -0.701 175.329 176.000 0.051 0.000 0.987 94 Q CA -1.000 54.820 55.803 0.029 0.000 0.852 94 Q CB 1.335 30.088 28.738 0.025 0.000 1.287 94 Q HN 0.531 nan 8.270 nan 0.000 0.448 95 E N 3.279 123.507 120.200 0.047 0.000 2.508 95 E HA -0.022 4.328 4.350 -0.000 0.000 0.266 95 E C -2.151 174.501 176.600 0.087 0.000 1.010 95 E CA -0.670 55.767 56.400 0.061 0.000 0.955 95 E CB -0.406 29.330 29.700 0.060 0.000 0.946 95 E HN 0.288 nan 8.360 nan 0.000 0.454 96 P HA 0.030 nan 4.420 nan 0.000 0.271 96 P C -1.081 176.301 177.300 0.137 0.000 1.220 96 P CA -0.169 62.983 63.100 0.086 0.000 0.768 96 P CB 0.336 32.058 31.700 0.036 0.000 0.848 97 F N 4.688 124.635 119.950 -0.005 0.000 2.313 97 F HA 0.296 4.823 4.527 -0.000 0.000 0.369 97 F C 0.166 175.960 175.800 -0.009 0.000 1.109 97 F CA -0.963 57.034 58.000 -0.006 0.000 1.132 97 F CB 0.106 39.104 39.000 -0.004 0.000 1.291 97 F HN 0.201 nan 8.300 nan 0.000 0.496 98 L N 4.418 125.403 121.223 -0.398 0.000 2.468 98 L HA 0.589 4.929 4.340 -0.000 0.000 0.253 98 L C 0.181 176.766 176.870 -0.475 0.000 1.237 98 L CA -0.099 54.537 54.840 -0.340 0.000 0.823 98 L CB 0.642 42.556 42.059 -0.242 0.000 1.124 98 L HN 0.740 nan 8.230 nan 0.000 0.504 99 A N 0.600 123.262 122.820 -0.264 0.000 2.586 99 A HA 0.281 4.601 4.320 -0.000 0.000 0.291 99 A C -0.303 177.208 177.584 -0.122 0.000 1.062 99 A CA -0.354 51.559 52.037 -0.206 0.000 0.666 99 A CB 0.986 19.905 19.000 -0.135 0.000 1.281 99 A HN 0.790 nan 8.150 nan 0.000 0.421 100 N N -1.034 117.612 118.700 -0.091 0.000 2.705 100 N HA -0.122 4.618 4.740 -0.000 0.000 0.255 100 N C -0.070 175.399 175.510 -0.067 0.000 1.008 100 N CA 1.167 54.179 53.050 -0.063 0.000 0.742 100 N CB -0.872 37.586 38.487 -0.048 0.000 0.906 100 N HN 1.929 nan 8.380 nan 0.000 0.541 101 A N 0.000 122.773 122.820 -0.078 0.000 2.254 101 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 101 A CA 0.000 51.994 52.037 -0.072 0.000 0.836 101 A CB 0.000 18.945 19.000 -0.092 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486