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 1syr_1_K DATA FIRST_RESID 10 DATA SEQUENCE VKIVTSQAEF DSIISQNELV IVDFFAEWCG PCKRIAPFYE ECSKTYTKMV DATA SEQUENCE FIKVDVDEVS EVTEKENITS MPTFKVYKNG SSVDTLLGAN DSALKQLIEK DATA SEQUENCE YA 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 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.128 176.094 0.057 0.000 1.182 10 V CA 0.000 62.320 62.300 0.034 0.000 1.235 10 V CB 0.000 31.871 31.823 0.080 0.000 1.184 11 K N 5.473 125.913 120.400 0.066 0.000 2.466 11 K HA 0.307 4.627 4.320 -0.000 0.000 0.278 11 K C -0.258 176.391 176.600 0.080 0.000 1.048 11 K CA 0.230 56.554 56.287 0.061 0.000 1.088 11 K CB 0.252 32.785 32.500 0.053 0.000 0.884 11 K HN 0.692 nan 8.250 nan 0.000 0.478 12 I N 5.332 125.947 120.570 0.076 0.000 2.301 12 I HA 0.058 4.228 4.170 -0.000 0.000 0.292 12 I C -0.222 175.957 176.117 0.103 0.000 1.046 12 I CA -0.758 60.612 61.300 0.117 0.000 1.282 12 I CB 1.356 39.438 38.000 0.138 0.000 1.409 12 I HN 0.261 nan 8.210 nan 0.000 0.484 13 V N 5.874 125.852 119.914 0.106 0.000 2.555 13 V HA 0.060 4.180 4.120 -0.000 0.000 0.286 13 V C 1.266 177.405 176.094 0.074 0.000 1.044 13 V CA 0.262 62.617 62.300 0.092 0.000 1.026 13 V CB 1.282 33.183 31.823 0.130 0.000 0.981 13 V HN 0.924 nan 8.190 nan 0.000 0.480 14 T N -0.549 114.040 114.554 0.059 0.000 3.023 14 T HA 0.232 4.582 4.350 -0.000 0.000 0.253 14 T C 0.495 175.212 174.700 0.029 0.000 1.038 14 T CA 0.384 62.508 62.100 0.039 0.000 0.962 14 T CB 0.204 69.094 68.868 0.037 0.000 1.018 14 T HN 0.760 nan 8.240 nan 0.000 0.521 15 S N -0.271 115.455 115.700 0.044 0.000 2.638 15 S HA 0.453 4.923 4.470 -0.000 0.000 0.274 15 S C 0.634 175.275 174.600 0.068 0.000 1.157 15 S CA -0.598 57.625 58.200 0.039 0.000 0.826 15 S CB 2.068 65.289 63.200 0.035 0.000 1.139 15 S HN 0.082 nan 8.310 nan 0.000 0.474 16 Q N 1.043 120.874 119.800 0.052 0.000 2.084 16 Q HA 0.038 4.378 4.340 -0.000 0.000 0.202 16 Q C 2.096 178.177 176.000 0.134 0.000 0.978 16 Q CA 2.260 58.114 55.803 0.085 0.000 0.844 16 Q CB -0.800 27.965 28.738 0.044 0.000 0.898 16 Q HN 0.927 nan 8.270 nan 0.000 0.426 17 A N 0.591 123.460 122.820 0.082 0.000 1.877 17 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 17 A C 2.021 179.642 177.584 0.061 0.000 1.186 17 A CA 1.604 53.679 52.037 0.062 0.000 0.620 17 A CB -0.737 18.286 19.000 0.038 0.000 0.822 17 A HN 0.562 nan 8.150 nan 0.000 0.443 18 E N -1.398 118.844 120.200 0.069 0.000 2.085 18 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 18 E C 1.777 178.417 176.600 0.068 0.000 0.994 18 E CA 1.432 57.867 56.400 0.058 0.000 0.801 18 E CB -0.243 29.495 29.700 0.063 0.000 0.743 18 E HN 0.653 nan 8.360 nan 0.000 0.453 19 F N 2.217 122.141 119.950 -0.043 0.000 2.075 19 F HA -0.218 4.309 4.527 0.000 0.000 0.297 19 F C 1.872 177.616 175.800 -0.093 0.000 1.113 19 F CA 1.827 59.783 58.000 -0.074 0.000 1.218 19 F CB -0.193 38.776 39.000 -0.052 0.000 0.984 19 F HN -0.049 nan 8.300 nan 0.000 0.472 20 D N -0.354 120.079 120.400 0.054 0.000 2.117 20 D HA -0.195 4.445 4.640 -0.000 0.000 0.197 20 D C 2.566 178.785 176.300 -0.134 0.000 0.987 20 D CA 1.708 55.675 54.000 -0.054 0.000 0.829 20 D CB -0.836 39.993 40.800 0.048 0.000 0.961 20 D HN 0.392 nan 8.370 nan 0.000 0.460 21 S N 0.277 115.929 115.700 -0.080 0.000 2.356 21 S HA -0.135 4.335 4.470 -0.000 0.000 0.223 21 S C 2.212 176.740 174.600 -0.119 0.000 1.032 21 S CA 0.773 58.928 58.200 -0.075 0.000 1.005 21 S CB -0.482 62.695 63.200 -0.038 0.000 0.867 21 S HN 0.244 nan 8.310 nan 0.000 0.449 22 I N 0.595 121.069 120.570 -0.160 0.000 2.179 22 I HA -0.118 4.052 4.170 -0.000 0.000 0.242 22 I C 2.483 178.449 176.117 -0.251 0.000 1.088 22 I CA 1.313 62.506 61.300 -0.180 0.000 1.357 22 I CB -0.449 37.446 38.000 -0.176 0.000 1.051 22 I HN 0.293 nan 8.210 nan 0.000 0.409 23 I N 0.121 120.434 120.570 -0.427 0.000 2.264 23 I HA -0.329 3.841 4.170 -0.000 0.000 0.248 23 I C 2.712 178.678 176.117 -0.252 0.000 1.111 23 I CA 1.452 62.461 61.300 -0.485 0.000 1.382 23 I CB -0.194 37.292 38.000 -0.856 0.000 1.060 23 I HN 0.137 nan 8.210 nan 0.000 0.418 24 S N -0.431 115.154 115.700 -0.192 0.000 2.325 24 S HA -0.189 4.281 4.470 -0.000 0.000 0.214 24 S C 1.913 176.469 174.600 -0.074 0.000 1.031 24 S CA 1.171 59.308 58.200 -0.104 0.000 0.972 24 S CB -0.281 62.872 63.200 -0.079 0.000 0.908 24 S HN 0.562 nan 8.310 nan 0.000 0.453 25 Q N 0.895 120.652 119.800 -0.071 0.000 2.482 25 Q HA 0.041 4.381 4.340 -0.000 0.000 0.209 25 Q C -0.515 175.458 176.000 -0.044 0.000 0.961 25 Q CA 0.499 56.274 55.803 -0.047 0.000 0.945 25 Q CB -0.107 28.608 28.738 -0.039 0.000 1.012 25 Q HN 0.429 nan 8.270 nan 0.000 0.515 26 N N 1.017 119.681 118.700 -0.059 0.000 2.335 26 N HA 0.075 4.815 4.740 -0.000 0.000 0.304 26 N C 0.020 175.508 175.510 -0.037 0.000 1.135 26 N CA -0.089 52.935 53.050 -0.043 0.000 0.817 26 N CB 1.616 40.074 38.487 -0.049 0.000 1.294 26 N HN 0.263 nan 8.380 nan 0.000 0.497 27 E N 0.113 120.304 120.200 -0.015 0.000 2.276 27 E HA 0.080 4.430 4.350 -0.000 0.000 0.193 27 E C -0.149 176.451 176.600 -0.001 0.000 0.983 27 E CA 0.453 56.851 56.400 -0.003 0.000 0.861 27 E CB 0.552 30.259 29.700 0.010 0.000 0.817 27 E HN 0.115 nan 8.360 nan 0.000 0.485 28 L N 1.854 123.075 121.223 -0.003 0.000 2.446 28 L HA 0.383 4.723 4.340 -0.000 0.000 0.268 28 L C -1.459 175.393 176.870 -0.031 0.000 0.975 28 L CA -0.991 53.842 54.840 -0.013 0.000 0.848 28 L CB 2.146 44.215 42.059 0.017 0.000 1.225 28 L HN -0.058 nan 8.230 nan 0.000 0.410 29 V N 5.366 125.254 119.914 -0.044 0.000 2.638 29 V HA 0.539 4.659 4.120 -0.000 0.000 0.306 29 V C -0.349 175.723 176.094 -0.038 0.000 1.052 29 V CA -0.734 61.529 62.300 -0.061 0.000 0.885 29 V CB 2.299 34.050 31.823 -0.120 0.000 0.999 29 V HN 0.619 nan 8.190 nan 0.000 0.424 30 I N 4.765 125.244 120.570 -0.152 0.000 2.377 30 I HA 0.749 4.919 4.170 -0.000 0.000 0.293 30 I C -0.709 175.445 176.117 0.061 0.000 0.987 30 I CA -0.408 60.828 61.300 -0.107 0.000 1.185 30 I CB 1.642 39.383 38.000 -0.432 0.000 1.341 30 I HN 0.510 nan 8.210 nan 0.000 0.455 31 V N 7.060 127.089 119.914 0.191 0.000 2.604 31 V HA 0.546 4.666 4.120 -0.000 0.000 0.305 31 V C -1.405 174.667 176.094 -0.036 0.000 1.043 31 V CA -0.376 61.972 62.300 0.079 0.000 0.888 31 V CB 1.881 33.720 31.823 0.027 0.000 0.995 31 V HN 0.826 nan 8.190 nan 0.000 0.429 32 D N 5.703 125.954 120.400 -0.250 0.000 2.392 32 D HA 0.336 4.976 4.640 -0.000 0.000 0.228 32 D C -0.965 175.062 176.300 -0.455 0.000 1.074 32 D CA -0.256 53.397 54.000 -0.579 0.000 0.838 32 D CB 0.763 40.975 40.800 -0.980 0.000 1.067 32 D HN 0.359 nan 8.370 nan 0.000 0.511 33 F N 5.299 125.065 119.950 -0.306 0.000 2.405 33 F HA 0.284 4.811 4.527 -0.000 0.000 0.358 33 F C 0.211 175.889 175.800 -0.203 0.000 1.151 33 F CA -0.748 57.143 58.000 -0.182 0.000 1.161 33 F CB 0.023 38.923 39.000 -0.166 0.000 1.245 33 F HN 0.235 nan 8.300 nan 0.000 0.545 34 F N 1.480 121.304 119.950 -0.211 0.000 2.671 34 F HA 0.989 5.516 4.527 -0.000 0.000 0.373 34 F C -0.826 174.771 175.800 -0.339 0.000 1.122 34 F CA -1.814 56.010 58.000 -0.293 0.000 1.082 34 F CB 1.156 39.988 39.000 -0.280 0.000 1.399 34 F HN 0.359 nan 8.300 nan 0.000 0.509 35 A N 0.363 122.884 122.820 -0.498 0.000 2.594 35 A HA 0.457 4.777 4.320 -0.000 0.000 0.296 35 A C -0.052 177.224 177.584 -0.513 0.000 1.056 35 A CA -0.632 50.914 52.037 -0.818 0.000 0.693 35 A CB 1.005 19.101 19.000 -1.506 0.000 1.278 35 A HN 0.724 nan 8.150 nan 0.000 0.408 36 E N 1.199 121.226 120.200 -0.289 0.000 2.338 36 E HA -0.109 4.241 4.350 -0.000 0.000 0.197 36 E C 1.242 177.831 176.600 -0.019 0.000 1.007 36 E CA 1.456 57.825 56.400 -0.052 0.000 0.849 36 E CB -0.013 29.720 29.700 0.055 0.000 0.774 36 E HN 0.884 nan 8.360 nan 0.000 0.506 37 W N 0.132 121.451 121.300 0.032 0.000 3.180 37 W HA 0.187 4.847 4.660 0.000 0.000 0.254 37 W C 0.548 177.083 176.519 0.027 0.000 1.318 37 W CA -0.531 56.826 57.345 0.021 0.000 1.608 37 W CB -0.691 28.770 29.460 0.002 0.000 1.124 37 W HN -0.059 nan 8.180 nan 0.000 0.694 38 C N 3.118 122.289 119.300 -0.215 0.000 2.239 38 C HA 0.653 5.113 4.460 -0.000 0.000 0.325 38 C C 2.034 177.006 174.990 -0.031 0.000 1.231 38 C CA 0.286 59.233 59.018 -0.117 0.000 1.652 38 C CB 0.160 27.616 27.740 -0.473 0.000 2.284 38 C HN 0.432 nan 8.230 nan 0.000 0.499 39 G N 6.177 115.010 108.800 0.055 0.000 2.459 39 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.217 39 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.217 39 G C -0.641 174.278 174.900 0.032 0.000 1.183 39 G CA 1.265 46.393 45.100 0.047 0.000 0.776 39 G HN 0.656 nan 8.290 nan 0.000 0.552 40 P HA -0.016 nan 4.420 nan 0.000 0.219 40 P C 1.770 179.095 177.300 0.040 0.000 1.146 40 P CA 0.897 64.023 63.100 0.043 0.000 0.808 40 P CB -0.167 31.564 31.700 0.052 0.000 0.779 41 C N -0.376 118.925 119.300 0.001 0.000 2.446 41 C HA -0.070 4.390 4.460 -0.000 0.000 0.277 41 C C 2.474 177.463 174.990 -0.001 0.000 1.275 41 C CA 0.723 59.733 59.018 -0.013 0.000 1.727 41 C CB -1.418 26.282 27.740 -0.066 0.000 2.010 41 C HN 0.267 nan 8.230 nan 0.000 0.486 42 K N 0.562 120.963 120.400 0.000 0.000 2.097 42 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 42 K C 2.359 178.977 176.600 0.029 0.000 1.049 42 K CA 1.136 57.426 56.287 0.006 0.000 0.933 42 K CB -0.188 32.320 32.500 0.014 0.000 0.717 42 K HN 0.464 nan 8.250 nan 0.000 0.442 43 R N 0.353 120.879 120.500 0.043 0.000 2.096 43 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 43 R C 2.159 178.512 176.300 0.087 0.000 1.127 43 R CA 1.175 57.308 56.100 0.055 0.000 0.968 43 R CB -0.209 30.119 30.300 0.046 0.000 0.861 43 R HN 0.194 nan 8.270 nan 0.000 0.440 44 I N 0.236 120.876 120.570 0.116 0.000 3.684 44 I HA 0.019 4.189 4.170 -0.000 0.000 0.304 44 I C 1.854 178.125 176.117 0.256 0.000 1.278 44 I CA 0.145 61.567 61.300 0.203 0.000 1.272 44 I CB 0.223 38.381 38.000 0.263 0.000 1.029 44 I HN 0.054 nan 8.210 nan 0.000 0.458 45 A N 1.827 124.734 122.820 0.145 0.000 1.858 45 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 45 A C -0.024 177.663 177.584 0.172 0.000 1.190 45 A CA 1.621 53.727 52.037 0.115 0.000 0.617 45 A CB -2.008 16.985 19.000 -0.011 0.000 0.827 45 A HN 0.337 nan 8.150 nan 0.000 0.443 46 P HA -0.167 nan 4.420 nan 0.000 0.215 46 P C 1.424 178.834 177.300 0.182 0.000 1.153 46 P CA 1.086 64.263 63.100 0.127 0.000 0.853 46 P CB -0.147 31.620 31.700 0.111 0.000 0.788 47 F N -1.207 118.805 119.950 0.104 0.000 2.113 47 F HA -0.203 4.324 4.527 0.000 0.000 0.297 47 F C 2.371 178.267 175.800 0.160 0.000 1.103 47 F CA 1.245 59.310 58.000 0.110 0.000 1.248 47 F CB -1.110 37.955 39.000 0.109 0.000 0.999 47 F HN -0.171 nan 8.300 nan 0.000 0.475 48 Y N 1.169 121.557 120.300 0.147 0.000 2.128 48 Y HA -0.283 4.267 4.550 0.000 0.000 0.284 48 Y C 2.611 178.503 175.900 -0.013 0.000 1.154 48 Y CA 2.370 60.547 58.100 0.128 0.000 1.149 48 Y CB -0.779 37.854 38.460 0.289 0.000 0.976 48 Y HN 0.342 nan 8.280 nan 0.000 0.505 49 E N -0.411 119.829 120.200 0.068 0.000 2.077 49 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 49 E C 2.081 178.538 176.600 -0.238 0.000 0.989 49 E CA 1.414 57.763 56.400 -0.085 0.000 0.800 49 E CB -0.140 29.551 29.700 -0.015 0.000 0.746 49 E HN 0.387 nan 8.360 nan 0.000 0.452 50 E N 0.169 120.244 120.200 -0.209 0.000 2.058 50 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 50 E C 2.043 178.414 176.600 -0.382 0.000 0.997 50 E CA 1.403 57.650 56.400 -0.255 0.000 0.801 50 E CB -0.605 28.978 29.700 -0.195 0.000 0.746 50 E HN 0.365 nan 8.360 nan 0.000 0.450 51 C N 0.192 119.202 119.300 -0.484 0.000 2.401 51 C HA -0.188 4.272 4.460 -0.000 0.000 0.276 51 C C 2.962 177.528 174.990 -0.707 0.000 1.233 51 C CA 1.523 60.297 59.018 -0.407 0.000 1.753 51 C CB -1.427 26.155 27.740 -0.264 0.000 2.029 51 C HN 0.629 nan 8.230 nan 0.000 0.478 52 S N 0.676 115.621 115.700 -1.259 0.000 2.419 52 S HA -0.227 4.243 4.470 -0.000 0.000 0.235 52 S C 1.624 175.773 174.600 -0.751 0.000 1.019 52 S CA 1.822 59.014 58.200 -1.680 0.000 0.982 52 S CB -0.389 62.095 63.200 -1.193 0.000 0.789 52 S HN 0.691 nan 8.310 nan 0.000 0.490 53 K N 0.398 120.497 120.400 -0.501 0.000 2.167 53 K HA 0.019 4.339 4.320 -0.000 0.000 0.203 53 K C 2.571 178.993 176.600 -0.297 0.000 1.052 53 K CA 1.481 57.576 56.287 -0.320 0.000 0.956 53 K CB -0.256 32.097 32.500 -0.246 0.000 0.735 53 K HN 0.678 nan 8.250 nan 0.000 0.451 54 T N -2.092 112.239 114.554 -0.371 0.000 3.021 54 T HA -0.013 4.337 4.350 -0.000 0.000 0.245 54 T C 0.446 174.893 174.700 -0.422 0.000 1.028 54 T CA -0.018 61.832 62.100 -0.417 0.000 1.139 54 T CB -0.118 68.417 68.868 -0.555 0.000 0.884 54 T HN -0.018 nan 8.240 nan 0.000 0.457 55 Y N 2.635 122.842 120.300 -0.156 0.000 2.623 55 Y HA 0.386 4.936 4.550 -0.000 0.000 0.341 55 Y C 1.894 177.807 175.900 0.021 0.000 1.292 55 Y CA -0.455 57.635 58.100 -0.017 0.000 1.840 55 Y CB -0.235 38.292 38.460 0.113 0.000 1.865 55 Y HN 0.169 nan 8.280 nan 0.000 0.440 56 T N 0.212 114.807 114.554 0.067 0.000 3.035 56 T HA -0.085 4.265 4.350 -0.000 0.000 0.268 56 T C 1.820 176.571 174.700 0.085 0.000 1.109 56 T CA 1.131 63.251 62.100 0.033 0.000 1.119 56 T CB 0.006 68.859 68.868 -0.025 0.000 0.900 56 T HN 0.489 nan 8.240 nan 0.000 0.503 57 K N 0.145 120.620 120.400 0.126 0.000 2.486 57 K HA 0.201 4.521 4.320 -0.000 0.000 0.194 57 K C 0.531 177.205 176.600 0.123 0.000 1.033 57 K CA 0.283 56.636 56.287 0.111 0.000 1.004 57 K CB 0.147 32.717 32.500 0.115 0.000 0.798 57 K HN 0.380 nan 8.250 nan 0.000 0.495 58 M N 0.965 120.675 119.600 0.183 0.000 2.457 58 M HA 0.217 4.697 4.480 -0.000 0.000 0.300 58 M C -1.364 175.083 176.300 0.244 0.000 1.141 58 M CA -0.749 54.651 55.300 0.167 0.000 0.901 58 M CB 2.057 34.741 32.600 0.141 0.000 1.687 58 M HN -0.325 nan 8.290 nan 0.000 0.449 59 V N 4.599 124.593 119.914 0.134 0.000 2.498 59 V HA 0.337 4.457 4.120 -0.000 0.000 0.279 59 V C -0.820 175.387 176.094 0.189 0.000 1.048 59 V CA -0.158 62.241 62.300 0.165 0.000 0.967 59 V CB 0.896 32.752 31.823 0.054 0.000 0.988 59 V HN 0.601 nan 8.190 nan 0.000 0.473 60 F N 5.911 125.838 119.950 -0.037 0.000 2.404 60 F HA 0.681 5.208 4.527 -0.000 0.000 0.354 60 F C 0.300 176.136 175.800 0.061 0.000 1.122 60 F CA -0.930 57.056 58.000 -0.023 0.000 1.080 60 F CB 1.122 39.991 39.000 -0.219 0.000 1.131 60 F HN 0.394 nan 8.300 nan 0.000 0.471 61 I N 0.058 120.774 120.570 0.245 0.000 3.002 61 I HA 0.673 4.843 4.170 -0.000 0.000 0.310 61 I C -1.120 175.122 176.117 0.208 0.000 1.087 61 I CA -1.071 60.343 61.300 0.190 0.000 1.017 61 I CB 2.456 40.499 38.000 0.071 0.000 1.226 61 I HN 0.249 nan 8.210 nan 0.000 0.443 62 K N 2.410 122.888 120.400 0.130 0.000 2.316 62 K HA 0.725 5.045 4.320 -0.000 0.000 0.251 62 K C -1.597 175.088 176.600 0.143 0.000 0.934 62 K CA -0.896 55.441 56.287 0.082 0.000 0.802 62 K CB 2.977 35.469 32.500 -0.013 0.000 1.171 62 K HN 0.483 nan 8.250 nan 0.000 0.426 63 V N 2.304 122.247 119.914 0.047 0.000 2.483 63 V HA 0.081 4.201 4.120 -0.000 0.000 0.297 63 V C -0.472 175.460 176.094 -0.271 0.000 1.027 63 V CA -0.922 61.328 62.300 -0.085 0.000 0.855 63 V CB 1.703 33.318 31.823 -0.348 0.000 0.995 63 V HN 0.723 nan 8.190 nan 0.000 0.424 64 D N 3.804 123.873 120.400 -0.550 0.000 2.339 64 D HA 0.084 4.724 4.640 -0.000 0.000 0.256 64 D C 1.256 177.285 176.300 -0.451 0.000 1.214 64 D CA -0.117 53.219 54.000 -1.106 0.000 0.877 64 D CB 2.144 42.356 40.800 -0.981 0.000 1.111 64 D HN 0.447 nan 8.370 nan 0.000 0.478 65 V N 1.741 121.446 119.914 -0.348 0.000 2.490 65 V HA -0.154 3.966 4.120 -0.000 0.000 0.250 65 V C 1.383 177.452 176.094 -0.042 0.000 1.061 65 V CA 1.354 63.601 62.300 -0.088 0.000 1.064 65 V CB -0.201 31.617 31.823 -0.009 0.000 0.670 65 V HN 0.443 nan 8.190 nan 0.000 0.461 66 D N -0.075 120.304 120.400 -0.035 0.000 2.240 66 D HA -0.074 4.566 4.640 -0.000 0.000 0.206 66 D C 2.131 178.414 176.300 -0.028 0.000 0.963 66 D CA 1.205 55.217 54.000 0.020 0.000 0.863 66 D CB 0.214 41.082 40.800 0.112 0.000 0.973 66 D HN 0.676 nan 8.370 nan 0.000 0.501 67 E N 0.522 120.675 120.200 -0.079 0.000 2.153 67 E HA -0.100 4.250 4.350 -0.000 0.000 0.194 67 E C 0.363 176.933 176.600 -0.050 0.000 0.988 67 E CA 0.688 57.051 56.400 -0.062 0.000 0.811 67 E CB 0.496 30.146 29.700 -0.083 0.000 0.746 67 E HN -0.035 nan 8.360 nan 0.000 0.466 68 V N 1.099 120.973 119.914 -0.067 0.000 2.592 68 V HA 0.118 4.238 4.120 -0.000 0.000 0.278 68 V C 0.936 176.994 176.094 -0.061 0.000 1.087 68 V CA -0.241 62.023 62.300 -0.061 0.000 1.282 68 V CB 0.775 32.550 31.823 -0.080 0.000 1.543 68 V HN 0.076 nan 8.190 nan 0.000 0.606 69 S N 2.226 117.900 115.700 -0.043 0.000 2.393 69 S HA -0.302 4.168 4.470 -0.000 0.000 0.234 69 S C 1.980 176.549 174.600 -0.052 0.000 1.064 69 S CA 2.769 60.946 58.200 -0.039 0.000 1.088 69 S CB 0.051 63.235 63.200 -0.028 0.000 0.939 69 S HN 0.906 nan 8.310 nan 0.000 0.448 70 E N 0.396 120.566 120.200 -0.049 0.000 2.118 70 E HA -0.103 4.247 4.350 -0.000 0.000 0.195 70 E C 1.985 178.539 176.600 -0.076 0.000 0.992 70 E CA 1.162 57.533 56.400 -0.048 0.000 0.804 70 E CB -0.429 29.252 29.700 -0.032 0.000 0.741 70 E HN 0.351 nan 8.360 nan 0.000 0.458 71 V N 1.160 120.999 119.914 -0.124 0.000 2.323 71 V HA -0.231 3.889 4.120 -0.000 0.000 0.244 71 V C 2.608 178.597 176.094 -0.175 0.000 1.041 71 V CA 2.051 64.216 62.300 -0.226 0.000 1.025 71 V CB -0.927 30.604 31.823 -0.487 0.000 0.656 71 V HN 0.571 nan 8.190 nan 0.000 0.451 72 T N -1.787 112.692 114.554 -0.125 0.000 2.788 72 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 72 T C 1.660 176.262 174.700 -0.163 0.000 1.044 72 T CA 1.449 63.445 62.100 -0.172 0.000 1.139 72 T CB -0.314 68.487 68.868 -0.111 0.000 0.867 72 T HN 0.494 nan 8.240 nan 0.000 0.454 73 E N 1.102 121.240 120.200 -0.103 0.000 2.150 73 E HA -0.035 4.315 4.350 -0.000 0.000 0.193 73 E C 2.286 178.843 176.600 -0.071 0.000 0.985 73 E CA 0.719 57.071 56.400 -0.080 0.000 0.814 73 E CB -0.176 29.491 29.700 -0.054 0.000 0.752 73 E HN 0.529 nan 8.360 nan 0.000 0.466 74 K N 0.650 121.010 120.400 -0.066 0.000 2.155 74 K HA -0.077 4.243 4.320 -0.000 0.000 0.203 74 K C 1.442 178.025 176.600 -0.029 0.000 1.052 74 K CA 0.668 56.936 56.287 -0.031 0.000 0.948 74 K CB 0.260 32.756 32.500 -0.007 0.000 0.728 74 K HN -0.018 nan 8.250 nan 0.000 0.448 75 E N 0.776 120.926 120.200 -0.082 0.000 2.476 75 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 75 E C -0.264 176.236 176.600 -0.167 0.000 1.064 75 E CA -0.099 56.245 56.400 -0.094 0.000 0.866 75 E CB -0.776 28.829 29.700 -0.158 0.000 0.952 75 E HN 0.278 nan 8.360 nan 0.000 0.492 76 N N 1.458 120.074 118.700 -0.139 0.000 2.652 76 N HA -0.193 4.547 4.740 -0.000 0.000 0.281 76 N C -0.966 174.437 175.510 -0.178 0.000 1.084 76 N CA 0.155 53.129 53.050 -0.127 0.000 0.775 76 N CB -0.719 37.721 38.487 -0.078 0.000 0.923 76 N HN 0.026 nan 8.380 nan 0.000 0.558 77 I N 1.869 122.295 120.570 -0.241 0.000 2.304 77 I HA 0.159 4.329 4.170 -0.000 0.000 0.291 77 I C 1.771 177.803 176.117 -0.141 0.000 1.018 77 I CA -0.081 61.052 61.300 -0.277 0.000 1.260 77 I CB 0.612 38.330 38.000 -0.470 0.000 1.390 77 I HN 0.647 nan 8.210 nan 0.000 0.475 78 T N 1.351 115.849 114.554 -0.093 0.000 3.087 78 T HA 0.111 4.461 4.350 -0.000 0.000 0.237 78 T C 0.873 175.571 174.700 -0.003 0.000 0.990 78 T CA 0.016 62.091 62.100 -0.041 0.000 1.160 78 T CB 0.101 68.949 68.868 -0.033 0.000 0.923 78 T HN 0.531 nan 8.240 nan 0.000 0.442 79 S N 0.669 116.368 115.700 -0.002 0.000 2.745 79 S HA 0.800 5.270 4.470 -0.000 0.000 0.292 79 S C -0.757 173.859 174.600 0.028 0.000 1.133 79 S CA -0.924 57.295 58.200 0.032 0.000 0.998 79 S CB 1.435 64.656 63.200 0.035 0.000 1.087 79 S HN 0.293 nan 8.310 nan 0.000 0.551 80 M N 2.092 121.721 119.600 0.048 0.000 2.267 80 M HA 0.533 5.013 4.480 -0.000 0.000 0.289 80 M C -2.801 173.504 176.300 0.007 0.000 1.043 80 M CA -1.816 53.486 55.300 0.005 0.000 0.928 80 M CB 2.338 34.943 32.600 0.009 0.000 1.613 80 M HN 0.564 nan 8.290 nan 0.000 0.450 81 P HA 0.493 nan 4.420 nan 0.000 0.278 81 P C -1.194 176.046 177.300 -0.099 0.000 1.266 81 P CA -0.385 62.641 63.100 -0.123 0.000 0.807 81 P CB 0.997 32.553 31.700 -0.239 0.000 1.094 82 T N 0.953 115.406 114.554 -0.168 0.000 2.848 82 T HA 0.542 4.892 4.350 -0.000 0.000 0.285 82 T C -0.756 173.880 174.700 -0.106 0.000 0.995 82 T CA -0.031 62.046 62.100 -0.037 0.000 0.970 82 T CB 0.232 69.085 68.868 -0.025 0.000 0.976 82 T HN 0.108 nan 8.240 nan 0.000 0.441 83 F N 2.731 122.781 119.950 0.166 0.000 2.436 83 F HA 0.576 5.103 4.527 -0.000 0.000 0.340 83 F C 0.758 176.658 175.800 0.166 0.000 1.113 83 F CA -0.974 57.128 58.000 0.170 0.000 1.022 83 F CB 1.378 40.447 39.000 0.116 0.000 1.128 83 F HN 0.058 nan 8.300 nan 0.000 0.466 84 K N 2.371 122.988 120.400 0.362 0.000 2.371 84 K HA 0.679 4.999 4.320 -0.000 0.000 0.251 84 K C -1.319 175.333 176.600 0.087 0.000 0.934 84 K CA -0.928 55.464 56.287 0.175 0.000 0.798 84 K CB 3.036 35.673 32.500 0.229 0.000 1.204 84 K HN 0.505 nan 8.250 nan 0.000 0.427 85 V N 2.360 122.186 119.914 -0.145 0.000 2.555 85 V HA 0.582 4.702 4.120 -0.000 0.000 0.302 85 V C -1.806 174.082 176.094 -0.344 0.000 1.038 85 V CA -0.482 61.693 62.300 -0.209 0.000 0.887 85 V CB 1.017 32.583 31.823 -0.428 0.000 0.991 85 V HN 0.610 nan 8.190 nan 0.000 0.434 86 Y N 4.322 124.507 120.300 -0.192 0.000 2.341 86 Y HA 0.605 5.155 4.550 -0.000 0.000 0.338 86 Y C 0.155 175.959 175.900 -0.161 0.000 0.965 86 Y CA -0.659 57.354 58.100 -0.144 0.000 1.108 86 Y CB 1.881 40.275 38.460 -0.111 0.000 1.180 86 Y HN 0.687 nan 8.280 nan 0.000 0.458 87 K N 3.379 123.773 120.400 -0.009 0.000 2.307 87 K HA 0.311 4.631 4.320 -0.000 0.000 0.263 87 K C -0.251 176.367 176.600 0.030 0.000 0.973 87 K CA -0.358 55.928 56.287 -0.002 0.000 0.846 87 K CB 0.411 32.908 32.500 -0.005 0.000 1.100 87 K HN 0.770 nan 8.250 nan 0.000 0.438 88 N N 3.265 121.979 118.700 0.025 0.000 2.727 88 N HA -0.221 4.519 4.740 -0.000 0.000 0.249 88 N C 0.483 176.009 175.510 0.027 0.000 1.048 88 N CA 1.483 54.545 53.050 0.020 0.000 0.714 88 N CB -1.112 37.388 38.487 0.021 0.000 0.959 88 N HN 1.107 nan 8.380 nan 0.000 0.544 89 G N -2.353 106.469 108.800 0.037 0.000 2.217 89 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.246 89 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.246 89 G C 0.075 175.056 174.900 0.136 0.000 0.990 89 G CA 0.468 45.593 45.100 0.041 0.000 0.627 89 G HN 0.527 nan 8.290 nan 0.000 0.522 90 S N -0.056 115.725 115.700 0.135 0.000 2.525 90 S HA 0.675 5.145 4.470 -0.000 0.000 0.290 90 S C 0.369 175.014 174.600 0.075 0.000 1.152 90 S CA 0.422 58.698 58.200 0.127 0.000 1.072 90 S CB 1.687 64.920 63.200 0.056 0.000 1.027 90 S HN 1.119 nan 8.310 nan 0.000 0.500 91 S N 1.871 117.537 115.700 -0.058 0.000 2.531 91 S HA 0.259 4.729 4.470 -0.000 0.000 0.279 91 S C 0.761 175.227 174.600 -0.223 0.000 1.305 91 S CA -0.550 57.391 58.200 -0.432 0.000 1.058 91 S CB 0.162 63.079 63.200 -0.471 0.000 0.899 91 S HN 0.643 nan 8.310 nan 0.000 0.493 92 V N 0.848 120.615 119.914 -0.245 0.000 3.431 92 V HA 0.516 4.636 4.120 -0.000 0.000 0.255 92 V C 0.214 176.274 176.094 -0.057 0.000 1.403 92 V CA -0.055 62.179 62.300 -0.111 0.000 1.101 92 V CB -0.031 31.753 31.823 -0.065 0.000 0.891 92 V HN 0.723 nan 8.190 nan 0.000 0.446 93 D N -0.094 120.238 120.400 -0.113 0.000 2.753 93 D HA 0.582 5.222 4.640 -0.000 0.000 0.224 93 D C -1.361 174.918 176.300 -0.034 0.000 1.213 93 D CA 0.245 54.240 54.000 -0.008 0.000 0.833 93 D CB 2.873 43.756 40.800 0.139 0.000 1.607 93 D HN 0.191 nan 8.370 nan 0.000 0.463 94 T N 1.713 116.279 114.554 0.020 0.000 2.991 94 T HA 0.553 4.903 4.350 -0.000 0.000 0.303 94 T C -1.702 173.050 174.700 0.087 0.000 1.015 94 T CA -0.637 61.492 62.100 0.048 0.000 1.007 94 T CB 0.782 69.654 68.868 0.008 0.000 1.034 94 T HN 0.263 nan 8.240 nan 0.000 0.446 95 L N 6.286 127.601 121.223 0.153 0.000 2.341 95 L HA 0.784 5.124 4.340 -0.000 0.000 0.278 95 L C -1.480 175.521 176.870 0.218 0.000 1.005 95 L CA -0.595 54.345 54.840 0.166 0.000 0.818 95 L CB 1.230 43.382 42.059 0.156 0.000 1.259 95 L HN 0.688 nan 8.230 nan 0.000 0.418 96 L N 5.355 126.666 121.223 0.147 0.000 2.322 96 L HA 0.963 5.303 4.340 -0.000 0.000 0.279 96 L C 0.695 177.655 176.870 0.150 0.000 1.036 96 L CA -0.354 54.566 54.840 0.133 0.000 0.807 96 L CB 1.139 43.241 42.059 0.073 0.000 1.226 96 L HN 0.926 nan 8.230 nan 0.000 0.433 97 G N 1.724 110.621 108.800 0.163 0.000 2.699 97 G HA2 0.122 4.082 3.960 -0.000 0.000 0.686 97 G HA3 0.122 4.082 3.960 -0.000 0.000 0.686 97 G C -0.542 174.493 174.900 0.225 0.000 1.301 97 G CA -0.378 44.812 45.100 0.149 0.000 0.816 97 G HN 1.023 nan 8.290 nan 0.000 0.595 98 A N 0.949 123.868 122.820 0.165 0.000 3.079 98 A HA 0.624 4.944 4.320 -0.000 0.000 0.315 98 A C 0.463 178.088 177.584 0.069 0.000 1.334 98 A CA 0.082 52.226 52.037 0.178 0.000 1.048 98 A CB -0.222 18.866 19.000 0.147 0.000 1.156 98 A HN 0.932 nan 8.150 nan 0.000 0.523 99 N N 0.802 119.517 118.700 0.025 0.000 2.372 99 N HA 0.134 4.874 4.740 -0.000 0.000 0.291 99 N C -0.617 174.804 175.510 -0.148 0.000 1.024 99 N CA -0.403 52.615 53.050 -0.053 0.000 0.873 99 N CB 1.537 40.003 38.487 -0.034 0.000 1.206 99 N HN 0.260 nan 8.380 nan 0.000 0.486 100 D N 1.355 121.593 120.400 -0.270 0.000 2.097 100 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 100 D C 1.746 177.801 176.300 -0.408 0.000 0.984 100 D CA 1.647 55.279 54.000 -0.613 0.000 0.826 100 D CB 0.064 40.368 40.800 -0.827 0.000 0.973 100 D HN 0.674 nan 8.370 nan 0.000 0.460 101 S N 0.346 115.914 115.700 -0.220 0.000 2.423 101 S HA -0.018 4.452 4.470 -0.000 0.000 0.231 101 S C 2.084 176.658 174.600 -0.043 0.000 1.014 101 S CA 0.913 59.059 58.200 -0.090 0.000 0.965 101 S CB -0.222 62.942 63.200 -0.061 0.000 0.785 101 S HN 0.276 nan 8.310 nan 0.000 0.495 102 A N 2.045 124.829 122.820 -0.060 0.000 1.872 102 A HA 0.136 4.456 4.320 -0.000 0.000 0.214 102 A C 2.167 179.726 177.584 -0.041 0.000 1.187 102 A CA 1.334 53.349 52.037 -0.037 0.000 0.614 102 A CB -0.833 18.149 19.000 -0.029 0.000 0.826 102 A HN 0.442 nan 8.150 nan 0.000 0.442 103 L N 0.018 121.196 121.223 -0.075 0.000 2.046 103 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 103 L C 2.246 179.140 176.870 0.039 0.000 1.077 103 L CA 2.579 57.357 54.840 -0.104 0.000 0.747 103 L CB -0.586 41.364 42.059 -0.182 0.000 0.896 103 L HN 0.449 nan 8.230 nan 0.000 0.432 104 K N -0.972 119.531 120.400 0.171 0.000 2.063 104 K HA -0.278 4.042 4.320 -0.000 0.000 0.208 104 K C 2.251 178.854 176.600 0.005 0.000 1.048 104 K CA 1.859 58.244 56.287 0.164 0.000 0.928 104 K CB -0.146 32.523 32.500 0.283 0.000 0.713 104 K HN 0.446 nan 8.250 nan 0.000 0.442 105 Q N 0.419 120.224 119.800 0.009 0.000 2.030 105 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 105 Q C 2.054 178.034 176.000 -0.034 0.000 0.986 105 Q CA 1.884 57.676 55.803 -0.017 0.000 0.843 105 Q CB -0.225 28.507 28.738 -0.009 0.000 0.904 105 Q HN 0.325 nan 8.270 nan 0.000 0.420 106 L N 0.155 121.371 121.223 -0.013 0.000 2.012 106 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 106 L C 1.979 178.880 176.870 0.051 0.000 1.073 106 L CA 1.722 56.586 54.840 0.040 0.000 0.748 106 L CB -0.493 41.592 42.059 0.043 0.000 0.891 106 L HN 0.377 nan 8.230 nan 0.000 0.431 107 I N -0.489 120.040 120.570 -0.068 0.000 2.163 107 I HA -0.306 3.864 4.170 -0.000 0.000 0.243 107 I C 2.456 178.429 176.117 -0.239 0.000 1.085 107 I CA 1.630 62.818 61.300 -0.188 0.000 1.347 107 I CB -0.363 37.408 38.000 -0.381 0.000 1.044 107 I HN 0.361 nan 8.210 nan 0.000 0.408 108 E N 0.452 120.488 120.200 -0.273 0.000 2.153 108 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 108 E C 2.111 178.637 176.600 -0.123 0.000 0.988 108 E CA 0.746 57.033 56.400 -0.189 0.000 0.811 108 E CB -0.075 29.570 29.700 -0.092 0.000 0.746 108 E HN 0.343 nan 8.360 nan 0.000 0.466 109 K N -0.063 120.240 120.400 -0.162 0.000 2.160 109 K HA -0.194 4.126 4.320 -0.000 0.000 0.206 109 K C 1.071 177.350 176.600 -0.534 0.000 1.047 109 K CA 1.423 57.497 56.287 -0.356 0.000 0.930 109 K CB 0.076 32.303 32.500 -0.456 0.000 0.720 109 K HN 0.209 nan 8.250 nan 0.000 0.450 110 Y N -1.837 118.431 120.300 -0.054 0.000 2.467 110 Y HA 0.342 4.892 4.550 -0.000 0.000 0.259 110 Y C 0.557 176.454 175.900 -0.006 0.000 1.084 110 Y CA -0.106 57.975 58.100 -0.031 0.000 1.275 110 Y CB 0.940 39.377 38.460 -0.038 0.000 1.208 110 Y HN -0.016 nan 8.280 nan 0.000 0.511 111 A N 0.000 122.884 122.820 0.107 0.000 2.254 111 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 111 A CA 0.000 52.124 52.037 0.145 0.000 0.836 111 A CB 0.000 19.128 19.000 0.213 0.000 0.831 111 A HN 0.000 nan 8.150 nan 0.000 0.486