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 1uku_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIIVYTTFPD WESAEKVVKT LLKERLIACA NLREHRAFYW WEGKIEEDKE DATA SEQUENCE VGAILKTRED LWEELKERIK ELHPYDVPAI IRIDVDDVNE DYLKWLIEET DATA SEQUENCE KK 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 0.000 176.329 176.300 0.049 0.000 1.140 1 M CA 0.000 55.341 55.300 0.069 0.000 0.988 1 M CB 0.000 32.669 32.600 0.116 0.000 1.302 2 I N -0.718 119.886 120.570 0.057 0.000 2.934 2 I HA 0.776 4.946 4.170 0.000 0.000 0.306 2 I C -1.438 174.716 176.117 0.062 0.000 1.110 2 I CA -1.161 60.153 61.300 0.024 0.000 1.019 2 I CB 2.226 40.209 38.000 -0.027 0.000 1.227 2 I HN 0.618 nan 8.210 nan 0.000 0.434 3 I N 4.119 124.711 120.570 0.037 0.000 2.437 3 I HA 0.509 4.679 4.170 0.000 0.000 0.298 3 I C -0.156 176.003 176.117 0.071 0.000 0.984 3 I CA -0.893 60.452 61.300 0.073 0.000 1.214 3 I CB 1.759 39.794 38.000 0.058 0.000 1.365 3 I HN 0.375 nan 8.210 nan 0.000 0.469 4 V N 6.695 126.696 119.914 0.145 0.000 2.487 4 V HA 0.316 4.436 4.120 0.000 0.000 0.298 4 V C -0.958 175.282 176.094 0.243 0.000 1.028 4 V CA -0.808 61.608 62.300 0.193 0.000 0.860 4 V CB 1.996 33.988 31.823 0.282 0.000 0.991 4 V HN 0.551 nan 8.190 nan 0.000 0.427 5 Y N 3.444 123.795 120.300 0.085 0.000 2.341 5 Y HA 0.736 5.287 4.550 0.001 0.000 0.337 5 Y C 0.109 176.047 175.900 0.064 0.000 1.014 5 Y CA -0.024 58.120 58.100 0.073 0.000 1.111 5 Y CB 1.946 40.433 38.460 0.044 0.000 1.194 5 Y HN 0.703 nan 8.280 nan 0.000 0.462 6 T N 3.312 117.605 114.554 -0.436 0.000 2.816 6 T HA 0.651 5.001 4.350 0.000 0.000 0.299 6 T C -1.148 173.138 174.700 -0.690 0.000 1.230 6 T CA -0.282 61.534 62.100 -0.474 0.000 1.007 6 T CB 1.225 69.928 68.868 -0.275 0.000 1.289 6 T HN 0.808 nan 8.240 nan 0.000 0.508 7 T N 0.342 114.569 114.554 -0.545 0.000 2.907 7 T HA 0.834 5.184 4.350 0.000 0.000 0.292 7 T C -1.365 172.996 174.700 -0.565 0.000 1.043 7 T CA -0.596 61.273 62.100 -0.385 0.000 1.003 7 T CB 1.167 70.013 68.868 -0.036 0.000 1.084 7 T HN 0.369 nan 8.240 nan 0.000 0.483 8 F N 1.402 121.221 119.950 -0.217 0.000 2.588 8 F HA 0.538 5.065 4.527 -0.000 0.000 0.314 8 F C -1.677 173.932 175.800 -0.319 0.000 1.069 8 F CA -2.453 55.300 58.000 -0.412 0.000 0.931 8 F CB 2.391 41.129 39.000 -0.437 0.000 1.260 8 F HN 0.344 nan 8.300 nan 0.000 0.465 9 P HA -0.019 nan 4.420 nan 0.000 0.225 9 P C -0.384 176.888 177.300 -0.047 0.000 1.156 9 P CA 1.435 64.541 63.100 0.010 0.000 0.787 9 P CB 0.886 32.627 31.700 0.069 0.000 0.802 10 D N -3.891 116.448 120.400 -0.102 0.000 2.992 10 D HA 0.195 4.835 4.640 0.000 0.000 0.349 10 D C -0.218 175.958 176.300 -0.207 0.000 1.393 10 D CA -0.609 53.305 54.000 -0.143 0.000 0.887 10 D CB -0.580 40.220 40.800 -0.000 0.000 1.447 10 D HN -0.289 nan 8.370 nan 0.000 0.524 11 W N 0.277 121.524 121.300 -0.088 0.000 2.418 11 W HA 0.072 4.732 4.660 -0.001 0.000 0.292 11 W C 2.099 178.522 176.519 -0.159 0.000 1.213 11 W CA 0.766 58.041 57.345 -0.116 0.000 1.283 11 W CB 0.064 29.477 29.460 -0.078 0.000 1.119 11 W HN 0.499 nan 8.180 nan 0.000 0.542 12 E N 0.689 120.939 120.200 0.082 0.000 2.051 12 E HA -0.202 4.148 4.350 0.000 0.000 0.192 12 E C 2.260 178.787 176.600 -0.123 0.000 0.991 12 E CA 2.395 58.790 56.400 -0.008 0.000 0.799 12 E CB -0.487 29.210 29.700 -0.006 0.000 0.748 12 E HN 0.117 nan 8.360 nan 0.000 0.449 13 S N 0.202 115.794 115.700 -0.181 0.000 2.368 13 S HA -0.097 4.373 4.470 0.000 0.000 0.224 13 S C 2.284 176.486 174.600 -0.663 0.000 1.029 13 S CA 1.124 59.142 58.200 -0.303 0.000 0.988 13 S CB -0.727 62.339 63.200 -0.223 0.000 0.838 13 S HN 0.371 nan 8.310 nan 0.000 0.462 14 A N 2.069 124.381 122.820 -0.847 0.000 1.883 14 A HA -0.130 4.190 4.320 0.000 0.000 0.217 14 A C 2.225 179.367 177.584 -0.737 0.000 1.186 14 A CA 1.648 52.840 52.037 -1.409 0.000 0.624 14 A CB -0.794 17.703 19.000 -0.838 0.000 0.822 14 A HN 0.657 nan 8.150 nan 0.000 0.444 15 E N -0.692 119.312 120.200 -0.327 0.000 2.106 15 E HA -0.186 4.164 4.350 0.000 0.000 0.192 15 E C 2.123 178.621 176.600 -0.170 0.000 0.984 15 E CA 1.237 57.549 56.400 -0.147 0.000 0.806 15 E CB -0.128 29.567 29.700 -0.009 0.000 0.750 15 E HN 0.666 nan 8.360 nan 0.000 0.458 16 K N 0.950 121.232 120.400 -0.197 0.000 2.026 16 K HA -0.151 4.169 4.320 0.000 0.000 0.208 16 K C 2.086 178.588 176.600 -0.163 0.000 1.048 16 K CA 1.230 57.426 56.287 -0.150 0.000 0.929 16 K CB 0.033 32.450 32.500 -0.138 0.000 0.713 16 K HN -0.057 nan 8.250 nan 0.000 0.439 17 V N 0.625 120.380 119.914 -0.264 0.000 2.307 17 V HA -0.209 3.911 4.120 0.000 0.000 0.245 17 V C 2.320 178.338 176.094 -0.125 0.000 1.045 17 V CA 1.482 63.666 62.300 -0.194 0.000 1.024 17 V CB -0.126 31.559 31.823 -0.229 0.000 0.651 17 V HN 0.176 nan 8.190 nan 0.000 0.449 18 V N -0.240 119.570 119.914 -0.174 0.000 2.343 18 V HA -0.257 3.863 4.120 0.000 0.000 0.247 18 V C 2.432 178.507 176.094 -0.032 0.000 1.051 18 V CA 1.967 64.228 62.300 -0.065 0.000 1.036 18 V CB -0.654 31.133 31.823 -0.060 0.000 0.654 18 V HN 0.543 nan 8.190 nan 0.000 0.451 19 K N -0.434 119.936 120.400 -0.050 0.000 2.097 19 K HA -0.130 4.191 4.320 0.000 0.000 0.205 19 K C 2.195 178.780 176.600 -0.024 0.000 1.050 19 K CA 1.759 58.030 56.287 -0.026 0.000 0.938 19 K CB -0.417 32.065 32.500 -0.030 0.000 0.718 19 K HN 0.448 nan 8.250 nan 0.000 0.442 20 T N 2.052 116.585 114.554 -0.035 0.000 2.746 20 T HA -0.096 4.254 4.350 0.000 0.000 0.267 20 T C 1.837 176.528 174.700 -0.014 0.000 1.039 20 T CA 1.035 63.120 62.100 -0.026 0.000 1.142 20 T CB -0.143 68.707 68.868 -0.031 0.000 0.866 20 T HN 0.113 nan 8.240 nan 0.000 0.444 21 L N 0.173 121.392 121.223 -0.007 0.000 2.093 21 L HA 0.004 4.344 4.340 0.000 0.000 0.208 21 L C 2.438 179.310 176.870 0.003 0.000 1.085 21 L CA 0.922 55.766 54.840 0.007 0.000 0.755 21 L CB -0.560 41.517 42.059 0.029 0.000 0.904 21 L HN 0.243 nan 8.230 nan 0.000 0.435 22 L N -0.308 120.917 121.223 0.004 0.000 2.017 22 L HA -0.216 4.124 4.340 0.000 0.000 0.208 22 L C 2.654 179.517 176.870 -0.012 0.000 1.073 22 L CA 1.412 56.252 54.840 0.000 0.000 0.745 22 L CB -0.432 41.635 42.059 0.013 0.000 0.894 22 L HN 0.178 nan 8.230 nan 0.000 0.432 23 K N 0.027 120.421 120.400 -0.011 0.000 2.103 23 K HA -0.192 4.128 4.320 0.000 0.000 0.207 23 K C 1.710 178.299 176.600 -0.018 0.000 1.048 23 K CA 1.378 57.657 56.287 -0.014 0.000 0.930 23 K CB -0.092 32.399 32.500 -0.014 0.000 0.716 23 K HN 0.397 nan 8.250 nan 0.000 0.444 24 E N 0.247 120.437 120.200 -0.017 0.000 2.502 24 E HA 0.028 4.378 4.350 0.000 0.000 0.194 24 E C -0.274 176.312 176.600 -0.023 0.000 1.062 24 E CA -0.134 56.255 56.400 -0.018 0.000 0.867 24 E CB 0.300 29.991 29.700 -0.015 0.000 0.888 24 E HN 0.109 nan 8.360 nan 0.000 0.510 25 R N -0.369 120.114 120.500 -0.028 0.000 3.651 25 R HA -0.208 4.132 4.340 0.000 0.000 0.292 25 R C 0.632 176.911 176.300 -0.036 0.000 1.161 25 R CA 0.436 56.510 56.100 -0.043 0.000 0.787 25 R CB -2.293 27.977 30.300 -0.051 0.000 1.249 25 R HN 0.319 nan 8.270 nan 0.000 0.476 26 L N 0.109 121.322 121.223 -0.017 0.000 2.446 26 L HA 0.243 4.583 4.340 0.000 0.000 0.219 26 L C 1.425 178.306 176.870 0.017 0.000 1.116 26 L CA 0.730 55.571 54.840 0.000 0.000 0.844 26 L CB 0.139 42.202 42.059 0.008 0.000 0.970 26 L HN 0.236 nan 8.230 nan 0.000 0.457 27 I N -5.755 114.821 120.570 0.010 0.000 2.828 27 I HA 0.601 4.771 4.170 0.000 0.000 0.302 27 I C 0.556 176.661 176.117 -0.021 0.000 1.101 27 I CA -0.802 60.514 61.300 0.027 0.000 1.031 27 I CB 2.014 40.057 38.000 0.071 0.000 1.231 27 I HN -0.245 nan 8.210 nan 0.000 0.427 28 A N 2.993 125.794 122.820 -0.032 0.000 2.044 28 A HA 0.409 4.729 4.320 0.000 0.000 0.213 28 A C 0.849 178.476 177.584 0.071 0.000 1.169 28 A CA 1.018 52.972 52.037 -0.138 0.000 0.724 28 A CB -0.542 18.263 19.000 -0.325 0.000 0.840 28 A HN 1.144 nan 8.150 nan 0.000 0.463 29 C N -4.475 114.930 119.300 0.175 0.000 3.292 29 C HA 0.800 5.260 4.460 0.000 0.000 0.338 29 C C -0.553 174.554 174.990 0.196 0.000 1.323 29 C CA -0.609 58.554 59.018 0.242 0.000 1.232 29 C CB 0.960 28.937 27.740 0.395 0.000 1.517 29 C HN 1.208 nan 8.230 nan 0.000 0.470 30 A N 1.473 124.398 122.820 0.175 0.000 2.414 30 A HA 0.875 5.195 4.320 0.000 0.000 0.306 30 A C -1.044 176.633 177.584 0.155 0.000 1.054 30 A CA -0.483 51.648 52.037 0.156 0.000 0.724 30 A CB 1.033 20.109 19.000 0.126 0.000 1.267 30 A HN 0.940 nan 8.150 nan 0.000 0.418 31 N N 0.983 119.778 118.700 0.157 0.000 2.407 31 N HA 0.549 5.289 4.740 0.000 0.000 0.277 31 N C -1.698 173.908 175.510 0.159 0.000 0.995 31 N CA -0.530 52.611 53.050 0.153 0.000 0.903 31 N CB 1.653 40.224 38.487 0.140 0.000 1.218 31 N HN 0.375 nan 8.380 nan 0.000 0.487 32 L N 3.126 124.452 121.223 0.171 0.000 2.322 32 L HA 0.580 4.920 4.340 0.000 0.000 0.281 32 L C -0.114 176.863 176.870 0.177 0.000 1.014 32 L CA -0.570 54.340 54.840 0.118 0.000 0.815 32 L CB 1.034 43.151 42.059 0.097 0.000 1.247 32 L HN 0.581 nan 8.230 nan 0.000 0.421 33 R N 1.921 122.458 120.500 0.062 0.000 2.643 33 R HA 0.448 4.788 4.340 0.000 0.000 0.269 33 R C -0.991 175.309 176.300 0.001 0.000 1.037 33 R CA -0.688 55.498 56.100 0.143 0.000 0.894 33 R CB 0.944 31.357 30.300 0.188 0.000 1.238 33 R HN 0.605 nan 8.270 nan 0.000 0.459 34 E N 3.143 123.381 120.200 0.065 0.000 2.418 34 E HA 0.107 4.457 4.350 0.000 0.000 0.261 34 E C -0.104 176.524 176.600 0.047 0.000 1.070 34 E CA 0.381 56.760 56.400 -0.034 0.000 0.931 34 E CB 0.446 30.216 29.700 0.116 0.000 0.954 34 E HN 0.673 nan 8.360 nan 0.000 0.439 35 H N -0.100 119.002 119.070 0.053 0.000 2.990 35 H HA 0.510 5.066 4.556 0.000 0.000 0.336 35 H C -0.870 174.496 175.328 0.063 0.000 1.306 35 H CA -1.279 54.819 56.048 0.084 0.000 1.118 35 H CB 1.107 30.939 29.762 0.116 0.000 1.856 35 H HN 0.334 nan 8.280 nan 0.000 0.538 36 R N 0.814 121.514 120.500 0.333 0.000 2.338 36 R HA 0.627 4.967 4.340 0.000 0.000 0.317 36 R C -0.805 175.621 176.300 0.210 0.000 0.968 36 R CA -0.649 55.557 56.100 0.177 0.000 0.849 36 R CB 1.955 32.338 30.300 0.138 0.000 1.128 36 R HN 0.668 nan 8.270 nan 0.000 0.448 37 A N 3.604 126.460 122.820 0.060 0.000 2.312 37 A HA 0.708 5.028 4.320 0.000 0.000 0.326 37 A C -1.043 176.366 177.584 -0.291 0.000 1.172 37 A CA -0.421 51.682 52.037 0.110 0.000 0.821 37 A CB 0.467 19.647 19.000 0.300 0.000 1.166 37 A HN 0.590 nan 8.150 nan 0.000 0.493 38 F N 1.578 121.590 119.950 0.104 0.000 2.529 38 F HA 0.651 5.178 4.527 -0.000 0.000 0.320 38 F C -0.227 175.579 175.800 0.010 0.000 1.118 38 F CA -0.207 57.745 58.000 -0.079 0.000 0.915 38 F CB 1.794 40.732 39.000 -0.103 0.000 1.161 38 F HN 0.704 nan 8.300 nan 0.000 0.445 39 Y N -1.044 119.267 120.300 0.019 0.000 2.750 39 Y HA 0.599 5.149 4.550 -0.000 0.000 0.335 39 Y C -1.898 173.967 175.900 -0.057 0.000 1.252 39 Y CA -2.606 55.490 58.100 -0.006 0.000 1.064 39 Y CB 0.686 39.180 38.460 0.057 0.000 1.321 39 Y HN 0.457 nan 8.280 nan 0.000 0.451 40 W N 1.368 122.852 121.300 0.306 0.000 2.316 40 W HA 0.444 5.104 4.660 -0.000 0.000 0.311 40 W C -1.219 175.526 176.519 0.376 0.000 1.217 40 W CA 0.023 57.503 57.345 0.224 0.000 1.199 40 W CB 1.241 30.791 29.460 0.150 0.000 1.202 40 W HN 0.606 nan 8.180 nan 0.000 0.528 41 W N 4.987 126.497 121.300 0.351 0.000 2.756 41 W HA 0.353 5.013 4.660 -0.000 0.000 0.333 41 W C -0.370 176.276 176.519 0.211 0.000 1.025 41 W CA -1.355 56.141 57.345 0.252 0.000 1.246 41 W CB 0.632 30.195 29.460 0.173 0.000 1.358 41 W HN 0.627 nan 8.180 nan 0.000 0.444 42 E N 4.275 124.255 120.200 -0.368 0.000 2.252 42 E HA -0.207 4.143 4.350 0.000 0.000 0.218 42 E C 1.150 177.616 176.600 -0.224 0.000 1.253 42 E CA 1.250 57.340 56.400 -0.515 0.000 0.705 42 E CB -1.209 27.816 29.700 -1.126 0.000 1.172 42 E HN 1.225 nan 8.360 nan 0.000 0.369 43 G N 0.011 108.807 108.800 -0.007 0.000 2.162 43 G HA2 -0.358 3.602 3.960 0.000 0.000 0.260 43 G HA3 -0.358 3.602 3.960 0.000 0.000 0.260 43 G C 0.078 175.205 174.900 0.377 0.000 0.976 43 G CA 0.900 46.042 45.100 0.070 0.000 0.655 43 G HN 0.301 nan 8.290 nan 0.000 0.533 44 K N -0.528 120.138 120.400 0.443 0.000 2.375 44 K HA 0.668 4.988 4.320 0.000 0.000 0.249 44 K C 0.019 176.693 176.600 0.124 0.000 0.942 44 K CA -1.073 55.394 56.287 0.301 0.000 0.806 44 K CB 2.062 34.679 32.500 0.196 0.000 1.227 44 K HN 0.123 nan 8.250 nan 0.000 0.430 45 I N 2.243 122.680 120.570 -0.222 0.000 2.396 45 I HA 0.064 4.234 4.170 0.000 0.000 0.289 45 I C 0.250 176.244 176.117 -0.204 0.000 1.056 45 I CA 0.079 61.124 61.300 -0.425 0.000 1.365 45 I CB 0.711 38.410 38.000 -0.502 0.000 1.407 45 I HN 0.582 nan 8.210 nan 0.000 0.509 46 E N 6.875 126.886 120.200 -0.315 0.000 2.191 46 E HA 0.326 4.676 4.350 0.000 0.000 0.274 46 E C -0.947 175.285 176.600 -0.613 0.000 0.948 46 E CA -0.647 55.511 56.400 -0.402 0.000 0.802 46 E CB 1.578 30.977 29.700 -0.502 0.000 1.137 46 E HN 0.596 nan 8.360 nan 0.000 0.397 47 E N 2.841 122.745 120.200 -0.494 0.000 2.227 47 E HA 0.285 4.635 4.350 0.000 0.000 0.268 47 E C -1.581 174.773 176.600 -0.411 0.000 0.907 47 E CA -0.778 55.230 56.400 -0.654 0.000 0.786 47 E CB 1.541 30.837 29.700 -0.674 0.000 1.191 47 E HN 0.419 nan 8.360 nan 0.000 0.411 48 D N 2.171 122.387 120.400 -0.308 0.000 2.934 48 D HA 0.228 4.868 4.640 0.000 0.000 0.230 48 D C -1.487 174.765 176.300 -0.081 0.000 1.204 48 D CA -0.559 53.375 54.000 -0.110 0.000 0.873 48 D CB 1.303 42.133 40.800 0.051 0.000 1.645 48 D HN 0.235 nan 8.370 nan 0.000 0.502 49 K N 2.526 122.888 120.400 -0.064 0.000 2.276 49 K HA 0.401 4.721 4.320 0.000 0.000 0.283 49 K C -0.040 176.519 176.600 -0.069 0.000 1.044 49 K CA -0.221 56.035 56.287 -0.052 0.000 0.944 49 K CB 1.293 33.775 32.500 -0.030 0.000 1.012 49 K HN 0.409 nan 8.250 nan 0.000 0.472 50 E N 0.999 121.091 120.200 -0.179 0.000 2.445 50 E HA 0.388 4.738 4.350 0.000 0.000 0.273 50 E C -1.230 175.065 176.600 -0.508 0.000 0.961 50 E CA -1.070 55.157 56.400 -0.289 0.000 0.807 50 E CB 2.292 31.833 29.700 -0.266 0.000 1.362 50 E HN 0.108 nan 8.360 nan 0.000 0.453 51 V N 1.244 120.867 119.914 -0.487 0.000 2.378 51 V HA 0.448 4.568 4.120 0.000 0.000 0.288 51 V C 0.235 176.131 176.094 -0.330 0.000 1.016 51 V CA -0.619 61.330 62.300 -0.586 0.000 0.840 51 V CB 1.298 32.562 31.823 -0.931 0.000 0.994 51 V HN 0.738 nan 8.190 nan 0.000 0.431 52 G N 3.365 112.034 108.800 -0.217 0.000 2.420 52 G HA2 0.644 4.604 3.960 0.000 0.000 0.284 52 G HA3 0.644 4.604 3.960 0.000 0.000 0.284 52 G C -0.362 174.574 174.900 0.059 0.000 1.177 52 G CA -0.058 45.070 45.100 0.046 0.000 0.841 52 G HN 1.119 nan 8.290 nan 0.000 0.527 53 A N 1.644 124.477 122.820 0.022 0.000 2.353 53 A HA 0.665 4.985 4.320 0.000 0.000 0.299 53 A C -0.502 177.202 177.584 0.200 0.000 1.089 53 A CA -0.564 51.557 52.037 0.140 0.000 0.736 53 A CB 0.930 20.082 19.000 0.254 0.000 1.195 53 A HN 0.622 nan 8.150 nan 0.000 0.447 54 I N 3.696 124.418 120.570 0.253 0.000 2.307 54 I HA 0.310 4.480 4.170 0.000 0.000 0.289 54 I C -0.591 175.648 176.117 0.204 0.000 1.021 54 I CA -0.097 61.363 61.300 0.266 0.000 1.224 54 I CB 1.010 39.146 38.000 0.227 0.000 1.376 54 I HN 0.501 nan 8.210 nan 0.000 0.470 55 L N 6.842 128.185 121.223 0.199 0.000 2.325 55 L HA 0.582 4.922 4.340 0.000 0.000 0.278 55 L C -0.378 176.599 176.870 0.177 0.000 1.023 55 L CA -0.907 54.041 54.840 0.181 0.000 0.811 55 L CB 1.330 43.495 42.059 0.177 0.000 1.249 55 L HN 0.485 nan 8.230 nan 0.000 0.431 56 K N 1.397 121.906 120.400 0.182 0.000 2.376 56 K HA 0.710 5.030 4.320 0.000 0.000 0.257 56 K C -0.646 176.045 176.600 0.152 0.000 0.939 56 K CA -0.485 55.918 56.287 0.193 0.000 0.809 56 K CB 2.467 35.137 32.500 0.283 0.000 1.121 56 K HN 0.589 nan 8.250 nan 0.000 0.425 57 T N 0.597 115.230 114.554 0.130 0.000 2.665 57 T HA 0.348 4.698 4.350 0.000 0.000 0.303 57 T C -1.264 173.484 174.700 0.080 0.000 1.334 57 T CA -0.848 61.305 62.100 0.088 0.000 1.011 57 T CB 1.022 69.948 68.868 0.098 0.000 1.573 57 T HN 0.514 nan 8.240 nan 0.000 0.492 58 R N 1.129 121.664 120.500 0.059 0.000 2.531 58 R HA 0.348 4.688 4.340 0.000 0.000 0.273 58 R C 0.856 177.207 176.300 0.085 0.000 1.070 58 R CA -0.392 55.742 56.100 0.056 0.000 1.112 58 R CB 0.561 30.879 30.300 0.030 0.000 1.049 58 R HN 0.658 nan 8.270 nan 0.000 0.508 59 E N 1.462 121.704 120.200 0.070 0.000 2.097 59 E HA -0.242 4.109 4.350 0.000 0.000 0.196 59 E C 1.301 177.976 176.600 0.126 0.000 1.000 59 E CA 2.018 58.467 56.400 0.081 0.000 0.804 59 E CB -0.054 29.674 29.700 0.046 0.000 0.740 59 E HN 0.678 nan 8.360 nan 0.000 0.454 60 D N 0.253 120.707 120.400 0.090 0.000 2.350 60 D HA -0.165 4.475 4.640 0.000 0.000 0.216 60 D C 1.460 177.817 176.300 0.096 0.000 0.968 60 D CA 0.655 54.707 54.000 0.086 0.000 0.894 60 D CB -0.041 40.789 40.800 0.050 0.000 0.909 60 D HN 0.279 nan 8.370 nan 0.000 0.520 61 L N -0.265 121.023 121.223 0.110 0.000 2.592 61 L HA 0.131 4.471 4.340 0.000 0.000 0.227 61 L C 2.212 179.171 176.870 0.147 0.000 1.127 61 L CA -0.434 54.463 54.840 0.094 0.000 0.884 61 L CB -0.323 41.777 42.059 0.068 0.000 1.065 61 L HN 0.199 nan 8.230 nan 0.000 0.457 62 W N 1.861 123.169 121.300 0.014 0.000 2.317 62 W HA -0.233 4.427 4.660 0.001 0.000 0.318 62 W C 1.850 178.379 176.519 0.016 0.000 1.227 62 W CA 1.481 58.837 57.345 0.019 0.000 1.269 62 W CB 0.153 29.625 29.460 0.020 0.000 1.155 62 W HN 0.167 nan 8.180 nan 0.000 0.484 63 E N 0.476 120.513 120.200 -0.272 0.000 2.072 63 E HA -0.250 4.100 4.350 0.000 0.000 0.191 63 E C 1.890 178.299 176.600 -0.319 0.000 0.985 63 E CA 1.686 57.816 56.400 -0.451 0.000 0.801 63 E CB -0.724 28.864 29.700 -0.186 0.000 0.750 63 E HN 0.566 nan 8.360 nan 0.000 0.452 64 E N 0.434 120.535 120.200 -0.165 0.000 2.077 64 E HA -0.176 4.174 4.350 0.000 0.000 0.193 64 E C 2.146 178.668 176.600 -0.130 0.000 0.989 64 E CA 0.614 56.945 56.400 -0.116 0.000 0.800 64 E CB -0.005 29.662 29.700 -0.055 0.000 0.746 64 E HN 0.066 nan 8.360 nan 0.000 0.452 65 L N 1.592 122.740 121.223 -0.125 0.000 2.056 65 L HA -0.134 4.206 4.340 0.000 0.000 0.207 65 L C 2.280 179.045 176.870 -0.174 0.000 1.078 65 L CA 1.951 56.742 54.840 -0.082 0.000 0.749 65 L CB -0.506 41.572 42.059 0.030 0.000 0.901 65 L HN -0.016 nan 8.230 nan 0.000 0.433 66 K N -0.611 119.529 120.400 -0.434 0.000 2.063 66 K HA -0.276 4.044 4.320 0.000 0.000 0.208 66 K C 2.125 178.556 176.600 -0.282 0.000 1.048 66 K CA 1.759 57.730 56.287 -0.527 0.000 0.928 66 K CB -0.138 31.713 32.500 -1.082 0.000 0.713 66 K HN 0.378 nan 8.250 nan 0.000 0.442 67 E N 0.694 120.744 120.200 -0.249 0.000 2.077 67 E HA -0.158 4.192 4.350 0.000 0.000 0.193 67 E C 1.983 178.532 176.600 -0.086 0.000 0.989 67 E CA 1.313 57.626 56.400 -0.145 0.000 0.800 67 E CB 0.019 29.644 29.700 -0.124 0.000 0.746 67 E HN 0.150 nan 8.360 nan 0.000 0.452 68 R N 0.128 120.583 120.500 -0.075 0.000 2.096 68 R HA -0.028 4.312 4.340 0.000 0.000 0.235 68 R C 2.519 178.817 176.300 -0.004 0.000 1.127 68 R CA 1.221 57.301 56.100 -0.033 0.000 0.968 68 R CB -0.759 29.526 30.300 -0.025 0.000 0.861 68 R HN 0.380 nan 8.270 nan 0.000 0.440 69 I N 0.823 121.393 120.570 -0.000 0.000 2.226 69 I HA -0.282 3.888 4.170 0.000 0.000 0.245 69 I C 2.171 178.334 176.117 0.076 0.000 1.100 69 I CA 1.368 62.706 61.300 0.062 0.000 1.374 69 I CB -0.213 37.833 38.000 0.076 0.000 1.057 69 I HN 0.106 nan 8.210 nan 0.000 0.413 70 K N 0.730 121.137 120.400 0.011 0.000 2.063 70 K HA -0.215 4.105 4.320 0.000 0.000 0.208 70 K C 1.948 178.569 176.600 0.036 0.000 1.048 70 K CA 1.593 57.886 56.287 0.010 0.000 0.928 70 K CB -0.144 32.335 32.500 -0.035 0.000 0.713 70 K HN 0.363 nan 8.250 nan 0.000 0.442 71 E N 0.260 120.471 120.200 0.018 0.000 2.274 71 E HA -0.082 4.268 4.350 0.000 0.000 0.194 71 E C 1.538 178.157 176.600 0.032 0.000 0.996 71 E CA 0.646 57.056 56.400 0.017 0.000 0.840 71 E CB 0.174 29.873 29.700 -0.001 0.000 0.772 71 E HN 0.246 nan 8.360 nan 0.000 0.491 72 L N -0.158 121.094 121.223 0.048 0.000 2.590 72 L HA 0.105 4.445 4.340 0.000 0.000 0.227 72 L C 0.974 177.879 176.870 0.058 0.000 1.099 72 L CA -0.194 54.669 54.840 0.039 0.000 0.872 72 L CB 0.250 42.323 42.059 0.024 0.000 1.088 72 L HN 0.157 nan 8.230 nan 0.000 0.479 73 H N 2.323 121.410 119.070 0.029 0.000 2.683 73 H HA 0.113 4.669 4.556 -0.000 0.000 0.339 73 H C -1.483 173.844 175.328 -0.002 0.000 1.081 73 H CA -1.441 54.619 56.048 0.021 0.000 1.432 73 H CB 1.820 31.554 29.762 -0.047 0.000 1.462 73 H HN -0.082 nan 8.280 nan 0.000 0.557 74 P HA -0.096 nan 4.420 nan 0.000 0.226 74 P C -0.258 177.192 177.300 0.251 0.000 1.153 74 P CA 0.836 63.985 63.100 0.081 0.000 0.777 74 P CB 0.182 31.841 31.700 -0.068 0.000 0.794 75 Y N 1.038 121.543 120.300 0.342 0.000 2.304 75 Y HA 0.095 4.645 4.550 -0.000 0.000 0.328 75 Y C 1.739 177.625 175.900 -0.024 0.000 1.123 75 Y CA -1.481 56.652 58.100 0.055 0.000 1.218 75 Y CB 0.103 38.483 38.460 -0.133 0.000 1.207 75 Y HN -0.166 nan 8.280 nan 0.000 0.495 76 D N 1.578 122.056 120.400 0.130 0.000 2.123 76 D HA -0.089 4.551 4.640 0.000 0.000 0.196 76 D C 0.061 176.357 176.300 -0.006 0.000 0.992 76 D CA 1.554 55.582 54.000 0.045 0.000 0.833 76 D CB 0.234 41.049 40.800 0.026 0.000 0.954 76 D HN 0.183 nan 8.370 nan 0.000 0.455 77 V N 3.471 123.357 119.914 -0.047 0.000 2.315 77 V HA 0.212 4.332 4.120 0.000 0.000 0.265 77 V C -2.161 173.840 176.094 -0.156 0.000 1.019 77 V CA -1.203 61.042 62.300 -0.092 0.000 0.824 77 V CB 1.289 33.062 31.823 -0.082 0.000 1.072 77 V HN 0.003 nan 8.190 nan 0.000 0.448 78 P HA 0.485 nan 4.420 nan 0.000 0.276 78 P C -0.420 176.731 177.300 -0.249 0.000 1.244 78 P CA -0.309 62.540 63.100 -0.418 0.000 0.801 78 P CB 1.530 32.621 31.700 -1.015 0.000 1.006 79 A N 2.453 125.148 122.820 -0.208 0.000 2.309 79 A HA 0.522 4.842 4.320 0.000 0.000 0.290 79 A C 0.118 177.656 177.584 -0.078 0.000 1.206 79 A CA -0.523 51.455 52.037 -0.099 0.000 0.850 79 A CB -0.594 18.373 19.000 -0.055 0.000 1.118 79 A HN 0.473 nan 8.150 nan 0.000 0.523 80 I N 4.245 124.828 120.570 0.022 0.000 2.521 80 I HA 0.299 4.469 4.170 0.000 0.000 0.277 80 I C -0.933 175.348 176.117 0.273 0.000 1.054 80 I CA 0.112 61.489 61.300 0.128 0.000 1.117 80 I CB 0.934 38.998 38.000 0.106 0.000 1.217 80 I HN 0.480 nan 8.210 nan 0.000 0.469 81 I N 5.513 126.219 120.570 0.226 0.000 2.355 81 I HA 0.384 4.554 4.170 0.000 0.000 0.288 81 I C 0.170 176.314 176.117 0.045 0.000 0.999 81 I CA -0.530 60.859 61.300 0.149 0.000 1.163 81 I CB 1.593 39.692 38.000 0.165 0.000 1.316 81 I HN 0.528 nan 8.210 nan 0.000 0.454 82 R N 7.668 128.039 120.500 -0.214 0.000 2.229 82 R HA 0.640 4.980 4.340 0.000 0.000 0.328 82 R C -1.353 174.783 176.300 -0.274 0.000 1.009 82 R CA -0.353 55.464 56.100 -0.471 0.000 0.864 82 R CB 0.796 30.317 30.300 -1.298 0.000 1.085 82 R HN 0.595 nan 8.270 nan 0.000 0.453 83 I N 4.035 124.505 120.570 -0.167 0.000 2.418 83 I HA 0.194 4.364 4.170 0.000 0.000 0.287 83 I C -0.649 175.406 176.117 -0.104 0.000 1.008 83 I CA -0.977 60.252 61.300 -0.117 0.000 1.104 83 I CB 1.954 39.914 38.000 -0.068 0.000 1.264 83 I HN 0.557 nan 8.210 nan 0.000 0.438 84 D N 5.206 125.542 120.400 -0.107 0.000 2.382 84 D HA 0.176 4.816 4.640 0.000 0.000 0.245 84 D C -0.265 176.012 176.300 -0.039 0.000 1.120 84 D CA 0.028 53.982 54.000 -0.077 0.000 0.890 84 D CB 1.584 42.339 40.800 -0.075 0.000 1.201 84 D HN 0.028 nan 8.370 nan 0.000 0.433 85 V N 3.303 123.208 119.914 -0.014 0.000 2.385 85 V HA 0.040 4.160 4.120 0.000 0.000 0.269 85 V C 1.117 177.214 176.094 0.004 0.000 1.043 85 V CA -0.295 62.007 62.300 0.003 0.000 0.906 85 V CB 1.357 33.198 31.823 0.031 0.000 0.995 85 V HN 0.478 nan 8.190 nan 0.000 0.467 86 D N 2.532 122.930 120.400 -0.002 0.000 2.224 86 D HA 0.010 4.650 4.640 0.000 0.000 0.205 86 D C 0.298 176.603 176.300 0.008 0.000 0.965 86 D CA 1.165 55.165 54.000 -0.001 0.000 0.852 86 D CB 0.584 41.379 40.800 -0.007 0.000 0.947 86 D HN 0.605 nan 8.370 nan 0.000 0.494 87 D N -0.881 119.527 120.400 0.013 0.000 2.683 87 D HA 0.300 4.940 4.640 0.000 0.000 0.246 87 D C -1.778 174.540 176.300 0.029 0.000 1.238 87 D CA -0.553 53.460 54.000 0.022 0.000 0.759 87 D CB 2.376 43.185 40.800 0.015 0.000 1.349 87 D HN -0.192 nan 8.370 nan 0.000 0.426 88 V N 1.937 121.879 119.914 0.047 0.000 3.120 88 V HA 0.486 4.606 4.120 0.000 0.000 0.303 88 V C -1.319 174.821 176.094 0.076 0.000 1.238 88 V CA -0.865 61.474 62.300 0.064 0.000 1.008 88 V CB 2.148 34.043 31.823 0.121 0.000 1.064 88 V HN 0.722 nan 8.190 nan 0.000 0.434 89 N N 3.168 121.912 118.700 0.074 0.000 2.458 89 N HA -0.023 4.717 4.740 0.000 0.000 0.258 89 N C 0.588 176.174 175.510 0.128 0.000 1.219 89 N CA 0.434 53.534 53.050 0.083 0.000 0.902 89 N CB 1.340 39.866 38.487 0.065 0.000 1.076 89 N HN 0.883 nan 8.380 nan 0.000 0.455 90 E N 1.514 121.771 120.200 0.095 0.000 2.118 90 E HA -0.253 4.097 4.350 0.000 0.000 0.195 90 E C 0.926 177.595 176.600 0.115 0.000 0.992 90 E CA 1.868 58.325 56.400 0.095 0.000 0.804 90 E CB -0.158 29.581 29.700 0.064 0.000 0.741 90 E HN 0.728 nan 8.360 nan 0.000 0.458 91 D N -0.507 119.962 120.400 0.115 0.000 2.149 91 D HA -0.249 4.391 4.640 0.000 0.000 0.198 91 D C 1.989 178.394 176.300 0.175 0.000 0.990 91 D CA 1.215 55.286 54.000 0.119 0.000 0.839 91 D CB -0.994 39.859 40.800 0.089 0.000 0.948 91 D HN 0.404 nan 8.370 nan 0.000 0.460 92 Y N 0.919 121.277 120.300 0.095 0.000 2.163 92 Y HA -0.085 4.465 4.550 0.000 0.000 0.288 92 Y C 2.379 178.420 175.900 0.235 0.000 1.136 92 Y CA 0.931 59.123 58.100 0.154 0.000 1.147 92 Y CB -0.392 38.123 38.460 0.091 0.000 0.987 92 Y HN -0.039 nan 8.280 nan 0.000 0.509 93 L N 1.013 122.366 121.223 0.217 0.000 2.042 93 L HA -0.181 4.159 4.340 0.000 0.000 0.210 93 L C 2.313 179.204 176.870 0.036 0.000 1.076 93 L CA 2.143 57.054 54.840 0.118 0.000 0.749 93 L CB -0.920 41.217 42.059 0.129 0.000 0.893 93 L HN 0.145 nan 8.230 nan 0.000 0.432 94 K N -1.102 119.337 120.400 0.064 0.000 2.057 94 K HA -0.275 4.045 4.320 0.000 0.000 0.207 94 K C 1.970 178.587 176.600 0.028 0.000 1.049 94 K CA 1.963 58.276 56.287 0.043 0.000 0.931 94 K CB -0.938 31.600 32.500 0.063 0.000 0.714 94 K HN 0.515 nan 8.250 nan 0.000 0.440 95 W N 0.843 122.058 121.300 -0.140 0.000 2.355 95 W HA -0.165 4.495 4.660 0.000 0.000 0.309 95 W C 1.746 178.135 176.519 -0.216 0.000 1.206 95 W CA 1.881 59.122 57.345 -0.174 0.000 1.284 95 W CB -0.459 28.872 29.460 -0.216 0.000 1.145 95 W HN 0.191 nan 8.180 nan 0.000 0.502 96 L N 0.505 121.533 121.223 -0.325 0.000 2.046 96 L HA -0.185 4.155 4.340 0.000 0.000 0.208 96 L C 2.325 178.979 176.870 -0.360 0.000 1.077 96 L CA 1.996 56.540 54.840 -0.493 0.000 0.747 96 L CB -0.544 41.366 42.059 -0.248 0.000 0.896 96 L HN 0.077 nan 8.230 nan 0.000 0.432 97 I N -0.143 120.302 120.570 -0.207 0.000 2.226 97 I HA -0.284 3.886 4.170 0.000 0.000 0.245 97 I C 2.385 178.393 176.117 -0.182 0.000 1.100 97 I CA 1.443 62.657 61.300 -0.144 0.000 1.374 97 I CB -0.337 37.619 38.000 -0.072 0.000 1.057 97 I HN 0.325 nan 8.210 nan 0.000 0.413 98 E N 0.485 120.554 120.200 -0.218 0.000 2.110 98 E HA -0.208 4.142 4.350 0.000 0.000 0.193 98 E C 1.727 178.160 176.600 -0.277 0.000 0.988 98 E CA 0.936 57.212 56.400 -0.207 0.000 0.804 98 E CB 0.033 29.630 29.700 -0.171 0.000 0.745 98 E HN 0.396 nan 8.360 nan 0.000 0.458 99 E N 0.362 120.282 120.200 -0.466 0.000 2.489 99 E HA -0.004 4.346 4.350 0.000 0.000 0.193 99 E C 0.513 176.932 176.600 -0.303 0.000 1.057 99 E CA 0.434 56.552 56.400 -0.470 0.000 0.866 99 E CB 0.421 29.603 29.700 -0.864 0.000 0.916 99 E HN 0.260 nan 8.360 nan 0.000 0.500 100 T N -0.742 113.669 114.554 -0.237 0.000 2.945 100 T HA 0.433 4.783 4.350 0.000 0.000 0.286 100 T C 0.235 174.876 174.700 -0.099 0.000 1.025 100 T CA -1.109 60.903 62.100 -0.146 0.000 1.039 100 T CB 2.093 70.890 68.868 -0.118 0.000 1.068 100 T HN -0.042 nan 8.240 nan 0.000 0.497 101 K N 0.995 121.354 120.400 -0.067 0.000 2.319 101 K HA 0.396 4.716 4.320 0.000 0.000 0.265 101 K C -0.450 176.125 176.600 -0.041 0.000 1.000 101 K CA -0.518 55.739 56.287 -0.050 0.000 0.943 101 K CB 0.568 33.047 32.500 -0.036 0.000 0.950 101 K HN 0.597 nan 8.250 nan 0.000 0.485 102 K N 0.000 120.379 120.400 -0.035 0.000 2.780 102 K HA 0.000 4.320 4.320 0.000 0.000 0.191 102 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 102 K CB 0.000 32.482 32.500 -0.031 0.000 1.064 102 K HN 0.000 nan 8.250 nan 0.000 0.543