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 1cri_1_A DATA FIRST_RESID -5 DATA SEQUENCE TEFKAXGSAK KGATLFKTRC LQCHTVEKGG PHKVGPNLHG IFGRHSGQAE DATA SEQUENCE GYSYTDAIIK KNVLWDENNM SEFLTNPXKY IPGTKMAFGG LKKEKDRNDL DATA SEQUENCE ITYLKKATE 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 -5 T HA 0.000 nan 4.350 nan 0.000 0.228 -5 T C 0.000 174.751 174.700 0.084 0.000 1.109 -5 T CA 0.000 62.165 62.100 0.108 0.000 1.349 -5 T CB 0.000 68.938 68.868 0.117 0.000 0.612 -4 E N 2.157 122.425 120.200 0.115 0.000 2.858 -4 E HA 0.249 4.621 4.350 0.036 0.000 0.195 -4 E C -1.264 175.422 176.600 0.142 0.000 0.952 -4 E CA -0.232 56.224 56.400 0.093 0.000 1.294 -4 E CB 0.804 30.558 29.700 0.089 0.000 1.048 -4 E HN 0.458 nan 8.360 nan 0.000 0.485 -3 F N 1.442 121.404 119.950 0.021 0.000 2.460 -3 F HA 0.496 5.042 4.527 0.031 0.000 0.341 -3 F C -0.924 174.881 175.800 0.009 0.000 1.130 -3 F CA -0.691 57.322 58.000 0.020 0.000 0.962 -3 F CB 0.891 39.908 39.000 0.029 0.000 1.171 -3 F HN -0.371 nan 8.300 nan 0.000 0.436 -2 K N 5.013 124.895 120.400 -0.863 0.000 2.185 -2 K HA 0.737 5.078 4.320 0.036 0.000 0.269 -2 K C 0.040 176.017 176.600 -1.039 0.000 0.987 -2 K CA -0.722 55.123 56.287 -0.736 0.000 0.865 -2 K CB 1.614 33.911 32.500 -0.338 0.000 1.090 -2 K HN 0.830 nan 8.250 nan 0.000 0.450 2 S N 0.097 115.824 115.700 0.045 0.000 2.422 2 S HA 0.580 5.072 4.470 0.036 0.000 0.308 2 S C 1.328 175.978 174.600 0.084 0.000 1.097 2 S CA 0.730 58.959 58.200 0.049 0.000 1.099 2 S CB 1.076 64.295 63.200 0.033 0.000 0.976 2 S HN 1.699 nan 8.310 nan 0.000 0.471 3 A N 5.784 128.660 122.820 0.093 0.000 1.969 3 A HA -0.003 4.339 4.320 0.036 0.000 0.218 3 A C 2.013 179.686 177.584 0.148 0.000 1.169 3 A CA 1.137 53.268 52.037 0.156 0.000 0.635 3 A CB -0.330 18.747 19.000 0.128 0.000 0.810 3 A HN 0.902 nan 8.150 nan 0.000 0.445 4 K N -0.293 120.154 120.400 0.079 0.000 2.062 4 K HA -0.115 4.226 4.320 0.036 0.000 0.205 4 K C 2.093 178.691 176.600 -0.003 0.000 1.051 4 K CA 1.475 57.783 56.287 0.036 0.000 0.941 4 K CB -0.136 32.378 32.500 0.024 0.000 0.719 4 K HN 0.319 nan 8.250 nan 0.000 0.440 5 K N 1.234 121.644 120.400 0.016 0.000 2.097 5 K HA -0.100 4.242 4.320 0.036 0.000 0.206 5 K C 2.102 178.698 176.600 -0.006 0.000 1.049 5 K CA 1.549 57.839 56.287 0.006 0.000 0.933 5 K CB -0.624 31.890 32.500 0.022 0.000 0.717 5 K HN 0.228 nan 8.250 nan 0.000 0.442 6 G N -0.082 108.737 108.800 0.031 0.000 2.442 6 G HA2 -0.265 3.717 3.960 0.036 0.000 0.219 6 G HA3 -0.265 3.717 3.960 0.036 0.000 0.219 6 G C 1.593 176.373 174.900 -0.198 0.000 1.141 6 G CA 0.957 46.088 45.100 0.052 0.000 0.763 6 G HN 0.439 nan 8.290 nan 0.000 0.554 7 A N 0.764 123.292 122.820 -0.487 0.000 1.902 7 A HA -0.032 4.309 4.320 0.036 0.000 0.217 7 A C 2.640 179.970 177.584 -0.424 0.000 1.181 7 A CA 2.660 54.075 52.037 -1.037 0.000 0.623 7 A CB -1.026 17.625 19.000 -0.582 0.000 0.818 7 A HN 0.567 nan 8.150 nan 0.000 0.443 8 T N -2.836 111.598 114.554 -0.199 0.000 3.023 8 T HA 0.029 4.401 4.350 0.036 0.000 0.266 8 T C 1.600 176.263 174.700 -0.061 0.000 1.093 8 T CA 1.187 63.231 62.100 -0.092 0.000 1.129 8 T CB -0.264 68.572 68.868 -0.052 0.000 0.899 8 T HN 0.068 nan 8.240 nan 0.000 0.491 9 L N 0.048 121.239 121.223 -0.053 0.000 2.044 9 L HA 0.240 4.601 4.340 0.036 0.000 0.205 9 L C 2.189 179.028 176.870 -0.052 0.000 1.075 9 L CA 1.301 56.129 54.840 -0.020 0.000 0.747 9 L CB -1.176 40.895 42.059 0.019 0.000 0.903 9 L HN 0.286 nan 8.230 nan 0.000 0.435 10 F N 0.582 120.444 119.950 -0.147 0.000 2.043 10 F HA -0.311 4.237 4.527 0.035 0.000 0.297 10 F C 2.473 178.217 175.800 -0.094 0.000 1.121 10 F CA 1.872 59.799 58.000 -0.123 0.000 1.199 10 F CB -0.197 38.720 39.000 -0.138 0.000 0.968 10 F HN -0.043 nan 8.300 nan 0.000 0.478 11 K N -0.764 119.663 120.400 0.046 0.000 2.044 11 K HA -0.223 4.118 4.320 0.036 0.000 0.210 11 K C 2.065 178.609 176.600 -0.094 0.000 1.049 11 K CA 2.337 58.626 56.287 0.002 0.000 0.927 11 K CB -0.739 31.773 32.500 0.021 0.000 0.713 11 K HN 0.513 nan 8.250 nan 0.000 0.443 12 T N -1.431 113.072 114.554 -0.086 0.000 3.014 12 T HA 0.065 4.436 4.350 0.036 0.000 0.263 12 T C 1.716 176.362 174.700 -0.089 0.000 1.078 12 T CA 0.263 62.321 62.100 -0.069 0.000 1.135 12 T CB 0.219 69.068 68.868 -0.032 0.000 0.895 12 T HN 0.011 nan 8.240 nan 0.000 0.480 13 R N -0.296 120.114 120.500 -0.149 0.000 2.344 13 R HA 0.389 4.751 4.340 0.036 0.000 0.209 13 R C 1.569 177.648 176.300 -0.369 0.000 0.886 13 R CA 0.436 56.454 56.100 -0.136 0.000 1.040 13 R CB -0.377 29.913 30.300 -0.017 0.000 1.114 13 R HN 0.495 nan 8.270 nan 0.000 0.547 14 C N -0.316 118.614 119.300 -0.618 0.000 3.545 14 C HA 0.252 4.733 4.460 0.036 0.000 0.368 14 C C 2.165 176.701 174.990 -0.757 0.000 1.400 14 C CA -0.584 57.951 59.018 -0.804 0.000 1.848 14 C CB -0.582 26.424 27.740 -1.224 0.000 2.576 14 C HN 0.222 nan 8.230 nan 0.000 0.683 15 L N 2.162 122.935 121.223 -0.750 0.000 2.127 15 L HA -0.185 4.177 4.340 0.036 0.000 0.211 15 L C 2.696 179.507 176.870 -0.099 0.000 1.089 15 L CA 2.037 56.723 54.840 -0.257 0.000 0.757 15 L CB -0.737 41.283 42.059 -0.065 0.000 0.899 15 L HN 0.490 nan 8.230 nan 0.000 0.434 16 Q N -1.381 118.343 119.800 -0.128 0.000 2.197 16 Q HA -0.241 4.121 4.340 0.036 0.000 0.207 16 Q C 1.645 177.598 176.000 -0.078 0.000 0.984 16 Q CA 2.265 58.025 55.803 -0.072 0.000 0.869 16 Q CB -0.118 28.582 28.738 -0.064 0.000 0.906 16 Q HN 0.680 nan 8.270 nan 0.000 0.426 17 C N -0.202 119.025 119.300 -0.123 0.000 3.392 17 C HA 0.386 4.868 4.460 0.036 0.000 0.301 17 C C 0.201 174.964 174.990 -0.379 0.000 1.354 17 C CA -0.661 58.219 59.018 -0.230 0.000 1.732 17 C CB -0.360 27.199 27.740 -0.302 0.000 2.269 17 C HN 0.427 nan 8.230 nan 0.000 0.673 18 H N 0.346 119.416 119.070 0.001 0.000 2.895 18 H HA 0.461 5.039 4.556 0.037 0.000 0.373 18 H C -0.440 175.048 175.328 0.267 0.000 1.174 18 H CA 0.181 56.302 56.048 0.122 0.000 1.144 18 H CB 1.996 31.866 29.762 0.179 0.000 1.793 18 H HN 0.207 nan 8.280 nan 0.000 0.551 19 T N -1.701 113.066 114.554 0.356 0.000 2.918 19 T HA 0.393 4.765 4.350 0.036 0.000 0.286 19 T C 0.978 175.780 174.700 0.170 0.000 1.026 19 T CA -0.567 61.684 62.100 0.252 0.000 1.031 19 T CB 1.499 70.449 68.868 0.137 0.000 1.046 19 T HN 0.410 nan 8.240 nan 0.000 0.479 20 V N -2.049 117.885 119.914 0.034 0.000 3.556 20 V HA 0.312 4.454 4.120 0.036 0.000 0.287 20 V C 0.641 176.783 176.094 0.080 0.000 1.422 20 V CA -0.210 62.060 62.300 -0.050 0.000 1.038 20 V CB -0.410 31.224 31.823 -0.316 0.000 0.850 20 V HN 0.964 nan 8.190 nan 0.000 0.437 21 E N 1.838 122.062 120.200 0.041 0.000 2.374 21 E HA 0.164 4.536 4.350 0.036 0.000 0.260 21 E C -0.269 176.231 176.600 -0.167 0.000 1.101 21 E CA -0.731 55.660 56.400 -0.014 0.000 0.907 21 E CB 1.381 31.052 29.700 -0.048 0.000 1.014 21 E HN 0.452 nan 8.360 nan 0.000 0.427 22 K N 0.591 120.646 120.400 -0.575 0.000 2.395 22 K HA 0.177 4.519 4.320 0.036 0.000 0.283 22 K C 0.757 177.172 176.600 -0.308 0.000 1.068 22 K CA 1.083 56.890 56.287 -0.800 0.000 1.039 22 K CB -0.616 31.302 32.500 -0.971 0.000 0.924 22 K HN 0.782 nan 8.250 nan 0.000 0.468 23 G N 2.548 111.231 108.800 -0.194 0.000 2.175 23 G HA2 -0.224 3.758 3.960 0.036 0.000 0.244 23 G HA3 -0.224 3.758 3.960 0.036 0.000 0.244 23 G C 0.404 175.246 174.900 -0.096 0.000 0.982 23 G CA -0.252 44.775 45.100 -0.121 0.000 0.641 23 G HN 0.963 nan 8.290 nan 0.000 0.527 24 G N 0.527 109.273 108.800 -0.089 0.000 2.569 24 G HA2 0.603 4.585 3.960 0.036 0.000 0.249 24 G HA3 0.603 4.585 3.960 0.036 0.000 0.249 24 G C -1.472 173.385 174.900 -0.071 0.000 1.216 24 G CA -0.129 44.944 45.100 -0.046 0.000 0.845 24 G HN 0.356 nan 8.290 nan 0.000 0.568 25 P HA 0.268 nan 4.420 nan 0.000 0.283 25 P C -0.803 176.495 177.300 -0.003 0.000 1.278 25 P CA -0.619 62.442 63.100 -0.064 0.000 0.834 25 P CB 1.316 33.009 31.700 -0.013 0.000 1.150 26 H N 0.462 119.559 119.070 0.046 0.000 2.511 26 H HA 0.361 4.939 4.556 0.037 0.000 0.346 26 H C 0.760 176.118 175.328 0.050 0.000 1.128 26 H CA 0.188 56.266 56.048 0.049 0.000 1.342 26 H CB 1.248 31.083 29.762 0.123 0.000 1.470 26 H HN 0.383 nan 8.280 nan 0.000 0.546 27 K N 0.709 121.200 120.400 0.151 0.000 2.221 27 K HA 0.225 4.566 4.320 0.036 0.000 0.294 27 K C 1.627 178.273 176.600 0.076 0.000 0.960 27 K CA -0.593 55.738 56.287 0.074 0.000 1.024 27 K CB 0.202 32.715 32.500 0.022 0.000 3.406 27 K HN 0.087 nan 8.250 nan 0.000 1.152 28 V N 1.534 121.447 119.914 -0.001 0.000 2.287 28 V HA -0.141 4.000 4.120 0.036 0.000 0.248 28 V C 1.241 177.347 176.094 0.020 0.000 1.053 28 V CA 1.951 64.251 62.300 -0.001 0.000 1.027 28 V CB -0.619 31.174 31.823 -0.051 0.000 0.646 28 V HN 0.695 nan 8.190 nan 0.000 0.447 29 G N -0.010 108.640 108.800 -0.250 0.000 2.434 29 G HA2 0.593 4.575 3.960 0.036 0.000 0.330 29 G HA3 0.593 4.575 3.960 0.036 0.000 0.330 29 G C -2.924 171.669 174.900 -0.511 0.000 1.155 29 G CA -1.190 43.568 45.100 -0.571 0.000 0.917 29 G HN 0.196 nan 8.290 nan 0.000 0.493 30 P HA 0.079 nan 4.420 nan 0.000 0.276 30 P C -0.178 177.212 177.300 0.150 0.000 1.252 30 P CA -0.804 61.904 63.100 -0.653 0.000 0.802 30 P CB 0.822 31.880 31.700 -1.071 0.000 1.035 31 N N 1.105 120.120 118.700 0.525 0.000 2.492 31 N HA 0.009 4.771 4.740 0.036 0.000 0.260 31 N C 0.388 176.006 175.510 0.180 0.000 1.215 31 N CA 0.079 53.297 53.050 0.280 0.000 0.923 31 N CB 0.286 38.844 38.487 0.118 0.000 1.092 31 N HN 0.289 nan 8.380 nan 0.000 0.448 32 L N 1.996 123.277 121.223 0.097 0.000 2.667 32 L HA 0.141 4.503 4.340 0.036 0.000 0.232 32 L C 0.504 177.361 176.870 -0.022 0.000 1.138 32 L CA -0.381 54.441 54.840 -0.029 0.000 0.921 32 L CB -0.628 41.335 42.059 -0.161 0.000 1.180 32 L HN 0.568 nan 8.230 nan 0.000 0.487 33 H N 1.168 120.224 119.070 -0.024 0.000 3.070 33 H HA 0.233 4.812 4.556 0.037 0.000 0.313 33 H C 1.244 176.571 175.328 -0.000 0.000 0.997 33 H CA 1.005 57.038 56.048 -0.024 0.000 1.438 33 H CB 0.580 30.329 29.762 -0.021 0.000 1.455 33 H HN 0.296 nan 8.280 nan 0.000 0.575 34 G N 4.291 112.944 108.800 -0.245 0.000 2.221 34 G HA2 -0.330 3.652 3.960 0.036 0.000 0.265 34 G HA3 -0.330 3.652 3.960 0.036 0.000 0.265 34 G C 1.083 175.957 174.900 -0.043 0.000 1.041 34 G CA 0.574 45.611 45.100 -0.106 0.000 0.807 34 G HN 0.687 nan 8.290 nan 0.000 0.502 35 I N -0.602 119.891 120.570 -0.127 0.000 2.546 35 I HA 0.293 4.485 4.170 0.036 0.000 0.255 35 I C 1.223 177.224 176.117 -0.193 0.000 1.163 35 I CA 0.157 61.336 61.300 -0.202 0.000 1.457 35 I CB -0.083 37.635 38.000 -0.470 0.000 1.092 35 I HN 0.199 nan 8.210 nan 0.000 0.434 36 F N 1.333 121.250 119.950 -0.055 0.000 2.529 36 F HA 0.385 4.932 4.527 0.033 0.000 0.365 36 F C 1.715 177.505 175.800 -0.017 0.000 1.102 36 F CA 0.549 58.535 58.000 -0.023 0.000 1.271 36 F CB 0.095 39.046 39.000 -0.081 0.000 1.120 36 F HN 0.152 nan 8.300 nan 0.000 0.579 37 G N 1.952 110.840 108.800 0.147 0.000 2.189 37 G HA2 -0.341 3.641 3.960 0.036 0.000 0.267 37 G HA3 -0.341 3.641 3.960 0.036 0.000 0.267 37 G C 0.295 175.157 174.900 -0.065 0.000 0.975 37 G CA 0.177 45.289 45.100 0.021 0.000 0.644 37 G HN 0.732 nan 8.290 nan 0.000 0.537 38 R N 0.158 120.641 120.500 -0.029 0.000 2.474 38 R HA 0.600 4.962 4.340 0.036 0.000 0.295 38 R C 0.162 176.388 176.300 -0.124 0.000 0.980 38 R CA -0.711 55.371 56.100 -0.030 0.000 0.934 38 R CB 0.575 30.910 30.300 0.057 0.000 1.101 38 R HN 0.419 nan 8.270 nan 0.000 0.469 39 H N 0.265 119.278 119.070 -0.095 0.000 2.547 39 H HA 0.141 4.717 4.556 0.034 0.000 0.362 39 H C 0.260 175.443 175.328 -0.242 0.000 1.181 39 H CA 0.236 56.130 56.048 -0.256 0.000 1.376 39 H CB 1.123 30.753 29.762 -0.220 0.000 1.488 39 H HN 0.713 nan 8.280 nan 0.000 0.583 40 S N 0.462 115.984 115.700 -0.297 0.000 2.593 40 S HA 0.323 4.814 4.470 0.036 0.000 0.269 40 S C 1.268 175.687 174.600 -0.301 0.000 1.334 40 S CA -0.229 57.861 58.200 -0.183 0.000 1.015 40 S CB 0.580 63.606 63.200 -0.290 0.000 0.912 40 S HN 1.233 nan 8.310 nan 0.000 0.541 41 G N 0.979 109.399 108.800 -0.633 0.000 2.176 41 G HA2 -0.206 3.776 3.960 0.036 0.000 0.252 41 G HA3 -0.206 3.776 3.960 0.036 0.000 0.252 41 G C 0.354 174.873 174.900 -0.636 0.000 1.024 41 G CA 0.464 44.778 45.100 -1.309 0.000 0.755 41 G HN 0.721 nan 8.290 nan 0.000 0.507 42 Q N -1.083 118.569 119.800 -0.247 0.000 2.217 42 Q HA 0.455 4.817 4.340 0.036 0.000 0.217 42 Q C 1.332 177.450 176.000 0.197 0.000 0.844 42 Q CA 0.497 56.321 55.803 0.034 0.000 0.957 42 Q CB 1.099 29.855 28.738 0.029 0.000 1.127 42 Q HN 0.911 nan 8.270 nan 0.000 0.503 43 A N 2.553 125.579 122.820 0.343 0.000 2.477 43 A HA 0.145 4.487 4.320 0.036 0.000 0.246 43 A C 0.284 178.082 177.584 0.357 0.000 1.078 43 A CA -0.199 52.046 52.037 0.346 0.000 0.770 43 A CB 0.020 19.234 19.000 0.357 0.000 1.011 43 A HN 0.290 nan 8.150 nan 0.000 0.494 44 E N 1.589 121.967 120.200 0.296 0.000 2.343 44 E HA 0.489 4.861 4.350 0.036 0.000 0.269 44 E C 0.675 177.460 176.600 0.308 0.000 1.047 44 E CA -0.311 56.239 56.400 0.250 0.000 0.874 44 E CB 0.677 30.475 29.700 0.163 0.000 1.033 44 E HN 1.692 nan 8.360 nan 0.000 0.409 45 G N 1.686 110.616 108.800 0.218 0.000 2.176 45 G HA2 -0.325 3.657 3.960 0.036 0.000 0.252 45 G HA3 -0.325 3.657 3.960 0.036 0.000 0.252 45 G C -0.855 174.165 174.900 0.200 0.000 1.024 45 G CA 0.595 45.809 45.100 0.190 0.000 0.755 45 G HN 0.597 nan 8.290 nan 0.000 0.507 46 Y N 0.354 120.626 120.300 -0.048 0.000 2.391 46 Y HA 0.629 5.201 4.550 0.036 0.000 0.341 46 Y C 0.234 175.988 175.900 -0.245 0.000 0.965 46 Y CA -0.667 57.246 58.100 -0.312 0.000 1.067 46 Y CB 2.122 40.082 38.460 -0.832 0.000 1.199 46 Y HN 0.250 nan 8.280 nan 0.000 0.450 47 S N 6.612 121.799 115.700 -0.854 0.000 3.036 47 S HA 0.302 4.794 4.470 0.036 0.000 0.301 47 S C -0.850 173.467 174.600 -0.473 0.000 1.205 47 S CA -0.223 57.674 58.200 -0.504 0.000 0.999 47 S CB -0.903 62.072 63.200 -0.374 0.000 1.337 47 S HN 0.573 nan 8.310 nan 0.000 0.515 48 Y N 2.237 122.529 120.300 -0.014 0.000 2.295 48 Y HA 0.274 4.846 4.550 0.038 0.000 0.331 48 Y C 1.770 177.709 175.900 0.065 0.000 1.311 48 Y CA -0.368 57.828 58.100 0.160 0.000 1.430 48 Y CB 0.392 38.979 38.460 0.212 0.000 1.339 48 Y HN 0.536 nan 8.280 nan 0.000 0.552 49 T N -2.607 112.129 114.554 0.303 0.000 2.788 49 T HA 0.065 4.436 4.350 0.036 0.000 0.287 49 T C 0.486 175.262 174.700 0.127 0.000 1.007 49 T CA -0.597 61.600 62.100 0.162 0.000 1.005 49 T CB 0.686 69.642 68.868 0.147 0.000 1.012 49 T HN 0.524 nan 8.240 nan 0.000 0.530 50 D N 0.726 121.169 120.400 0.073 0.000 2.117 50 D HA 0.000 4.662 4.640 0.036 0.000 0.198 50 D C 2.370 178.684 176.300 0.023 0.000 0.982 50 D CA 1.617 55.640 54.000 0.038 0.000 0.828 50 D CB -0.821 39.992 40.800 0.023 0.000 0.967 50 D HN 0.726 nan 8.370 nan 0.000 0.464 51 A N 0.945 123.787 122.820 0.037 0.000 1.859 51 A HA -0.243 4.099 4.320 0.036 0.000 0.218 51 A C 2.363 179.948 177.584 0.002 0.000 1.209 51 A CA 1.676 53.729 52.037 0.025 0.000 0.639 51 A CB -1.078 17.955 19.000 0.056 0.000 0.835 51 A HN 0.339 nan 8.150 nan 0.000 0.450 52 I N -0.691 119.902 120.570 0.038 0.000 2.394 52 I HA -0.188 4.004 4.170 0.036 0.000 0.251 52 I C 2.189 178.240 176.117 -0.110 0.000 1.136 52 I CA 1.001 62.295 61.300 -0.009 0.000 1.425 52 I CB -0.086 37.974 38.000 0.099 0.000 1.079 52 I HN 0.425 nan 8.210 nan 0.000 0.425 53 I N 0.908 121.423 120.570 -0.091 0.000 2.099 53 I HA -0.334 3.858 4.170 0.036 0.000 0.239 53 I C 2.401 178.438 176.117 -0.134 0.000 1.066 53 I CA 1.474 62.694 61.300 -0.135 0.000 1.324 53 I CB -0.507 37.453 38.000 -0.067 0.000 1.037 53 I HN 0.163 nan 8.210 nan 0.000 0.401 54 K N 0.596 120.938 120.400 -0.097 0.000 2.097 54 K HA -0.229 4.113 4.320 0.036 0.000 0.206 54 K C 2.061 178.584 176.600 -0.128 0.000 1.049 54 K CA 1.050 57.278 56.287 -0.099 0.000 0.933 54 K CB -0.364 32.094 32.500 -0.071 0.000 0.717 54 K HN 0.091 nan 8.250 nan 0.000 0.442 55 K N 1.850 122.164 120.400 -0.143 0.000 2.113 55 K HA -0.216 4.126 4.320 0.036 0.000 0.208 55 K C 0.642 177.114 176.600 -0.215 0.000 1.047 55 K CA 1.491 57.664 56.287 -0.189 0.000 0.928 55 K CB -0.613 31.762 32.500 -0.208 0.000 0.716 55 K HN 0.374 nan 8.250 nan 0.000 0.446 56 N N -0.767 117.799 118.700 -0.222 0.000 2.693 56 N HA -0.183 4.579 4.740 0.036 0.000 0.249 56 N C -1.182 174.217 175.510 -0.185 0.000 1.119 56 N CA 0.244 53.166 53.050 -0.214 0.000 0.717 56 N CB -0.797 37.562 38.487 -0.213 0.000 1.071 56 N HN 0.024 nan 8.380 nan 0.000 0.555 57 V N 1.608 121.298 119.914 -0.373 0.000 2.694 57 V HA -0.060 4.082 4.120 0.036 0.000 0.306 57 V C 0.886 176.637 176.094 -0.572 0.000 1.054 57 V CA 0.439 62.427 62.300 -0.521 0.000 1.161 57 V CB 1.230 32.445 31.823 -1.014 0.000 0.916 57 V HN 0.218 nan 8.190 nan 0.000 0.490 58 L N 6.455 127.435 121.223 -0.405 0.000 2.257 58 L HA 0.376 4.738 4.340 0.036 0.000 0.290 58 L C -0.518 176.151 176.870 -0.335 0.000 1.044 58 L CA -0.276 54.253 54.840 -0.518 0.000 0.810 58 L CB 0.660 42.422 42.059 -0.494 0.000 1.193 58 L HN 0.757 nan 8.230 nan 0.000 0.425 59 W N 5.880 127.065 121.300 -0.191 0.000 2.529 59 W HA 0.178 4.860 4.660 0.036 0.000 0.319 59 W C 0.272 176.748 176.519 -0.071 0.000 1.362 59 W CA -0.595 56.643 57.345 -0.178 0.000 1.348 59 W CB 0.522 29.790 29.460 -0.321 0.000 1.403 59 W HN 0.597 nan 8.180 nan 0.000 0.519 60 D N -0.197 120.375 120.400 0.286 0.000 2.566 60 D HA 0.119 4.781 4.640 0.036 0.000 0.254 60 D C 0.982 177.431 176.300 0.248 0.000 1.090 60 D CA -0.758 53.404 54.000 0.270 0.000 1.034 60 D CB 0.489 41.369 40.800 0.134 0.000 1.434 60 D HN 0.526 nan 8.370 nan 0.000 0.509 61 E N 0.042 120.304 120.200 0.103 0.000 2.209 61 E HA -0.279 4.093 4.350 0.036 0.000 0.196 61 E C 0.590 177.118 176.600 -0.120 0.000 0.993 61 E CA 1.130 57.418 56.400 -0.186 0.000 0.819 61 E CB -0.386 28.969 29.700 -0.574 0.000 0.745 61 E HN 0.313 nan 8.360 nan 0.000 0.477 62 N N 0.675 119.392 118.700 0.028 0.000 2.290 62 N HA -0.050 4.712 4.740 0.036 0.000 0.179 62 N C 1.458 177.011 175.510 0.072 0.000 1.016 62 N CA 0.648 53.744 53.050 0.077 0.000 0.871 62 N CB -0.390 38.157 38.487 0.099 0.000 0.987 62 N HN 0.266 nan 8.380 nan 0.000 0.431 63 N N 0.635 119.396 118.700 0.102 0.000 2.106 63 N HA -0.092 4.670 4.740 0.036 0.000 0.188 63 N C 1.693 177.280 175.510 0.128 0.000 1.029 63 N CA 0.847 53.966 53.050 0.114 0.000 0.848 63 N CB 0.001 38.615 38.487 0.210 0.000 1.007 63 N HN 0.092 nan 8.380 nan 0.000 0.423 64 M N 0.887 120.614 119.600 0.213 0.000 2.080 64 M HA -0.127 4.375 4.480 0.036 0.000 0.260 64 M C 2.271 178.613 176.300 0.069 0.000 1.068 64 M CA 1.457 56.835 55.300 0.132 0.000 1.109 64 M CB -0.593 32.015 32.600 0.014 0.000 1.342 64 M HN -0.073 nan 8.290 nan 0.000 0.405 65 S N -0.707 115.013 115.700 0.033 0.000 2.383 65 S HA -0.196 4.296 4.470 0.036 0.000 0.229 65 S C 1.893 176.499 174.600 0.011 0.000 1.030 65 S CA 1.839 60.062 58.200 0.040 0.000 1.002 65 S CB -0.358 62.894 63.200 0.086 0.000 0.829 65 S HN 0.633 nan 8.310 nan 0.000 0.467 66 E N 0.063 120.234 120.200 -0.049 0.000 2.107 66 E HA -0.011 4.361 4.350 0.036 0.000 0.191 66 E C 1.611 178.103 176.600 -0.181 0.000 0.982 66 E CA 1.007 57.327 56.400 -0.134 0.000 0.809 66 E CB -0.405 29.112 29.700 -0.304 0.000 0.756 66 E HN 0.691 nan 8.360 nan 0.000 0.459 67 F N 0.288 119.998 119.950 -0.399 0.000 2.146 67 F HA -0.120 4.425 4.527 0.030 0.000 0.298 67 F C 1.608 177.417 175.800 0.014 0.000 1.096 67 F CA 1.069 58.944 58.000 -0.207 0.000 1.275 67 F CB 0.058 39.067 39.000 0.015 0.000 1.008 67 F HN -0.014 nan 8.300 nan 0.000 0.480 68 L N -0.209 120.924 121.223 -0.151 0.000 2.201 68 L HA -0.185 4.177 4.340 0.036 0.000 0.212 68 L C 2.265 179.113 176.870 -0.038 0.000 1.105 68 L CA 1.357 56.118 54.840 -0.133 0.000 0.775 68 L CB -1.202 40.842 42.059 -0.026 0.000 0.913 68 L HN 0.190 nan 8.230 nan 0.000 0.440 69 T N -0.552 113.982 114.554 -0.032 0.000 2.684 69 T HA -0.168 4.204 4.350 0.036 0.000 0.267 69 T C 1.021 175.699 174.700 -0.037 0.000 1.036 69 T CA 1.319 63.411 62.100 -0.013 0.000 1.148 69 T CB -0.127 68.747 68.868 0.011 0.000 0.863 69 T HN 0.177 nan 8.240 nan 0.000 0.436 70 N N 0.783 119.466 118.700 -0.029 0.000 2.812 70 N HA 0.251 5.013 4.740 0.036 0.000 0.262 70 N C -3.285 172.252 175.510 0.045 0.000 1.241 70 N CA -1.092 51.950 53.050 -0.014 0.000 0.854 70 N CB 1.786 40.292 38.487 0.033 0.000 1.506 70 N HN -0.030 nan 8.380 nan 0.000 0.576 74 Y N 1.173 121.584 120.300 0.184 0.000 2.263 74 Y HA 0.388 4.950 4.550 0.019 0.000 0.292 74 Y C 0.319 176.331 175.900 0.185 0.000 1.130 74 Y CA 1.552 59.786 58.100 0.224 0.000 1.179 74 Y CB 0.486 39.182 38.460 0.395 0.000 0.998 74 Y HN 0.016 nan 8.280 nan 0.000 0.532 75 I N 1.510 122.218 120.570 0.230 0.000 2.796 75 I HA 0.273 4.465 4.170 0.036 0.000 0.279 75 I C -2.687 173.504 176.117 0.123 0.000 1.289 75 I CA -1.983 59.370 61.300 0.090 0.000 1.021 75 I CB 1.219 39.291 38.000 0.120 0.000 1.414 75 I HN -0.118 nan 8.210 nan 0.000 0.562 76 P HA 0.170 nan 4.420 nan 0.000 0.265 76 P C 1.058 178.397 177.300 0.065 0.000 1.193 76 P CA 0.761 63.903 63.100 0.070 0.000 0.765 76 P CB 0.829 32.554 31.700 0.041 0.000 0.823 77 G N 1.214 110.061 108.800 0.078 0.000 2.307 77 G HA2 -0.217 3.765 3.960 0.036 0.000 0.210 77 G HA3 -0.217 3.765 3.960 0.036 0.000 0.210 77 G C 0.541 175.504 174.900 0.105 0.000 1.005 77 G CA 0.080 45.224 45.100 0.073 0.000 0.634 77 G HN 0.770 nan 8.290 nan 0.000 0.496 78 T N 1.611 116.252 114.554 0.146 0.000 2.946 78 T HA 0.387 4.759 4.350 0.036 0.000 0.311 78 T C 1.759 176.567 174.700 0.180 0.000 1.063 78 T CA 1.225 63.443 62.100 0.198 0.000 1.139 78 T CB 0.493 69.541 68.868 0.299 0.000 0.994 78 T HN 0.592 nan 8.240 nan 0.000 0.547 79 K N 4.140 124.652 120.400 0.187 0.000 2.404 79 K HA 0.158 4.500 4.320 0.036 0.000 0.194 79 K C 1.054 177.759 176.600 0.174 0.000 1.023 79 K CA -0.157 56.221 56.287 0.153 0.000 1.094 79 K CB -0.031 32.544 32.500 0.125 0.000 0.841 79 K HN 0.574 nan 8.250 nan 0.000 0.523 80 M N 2.433 122.177 119.600 0.240 0.000 2.303 80 M HA 0.045 4.547 4.480 0.036 0.000 0.350 80 M C -0.507 175.911 176.300 0.196 0.000 1.518 80 M CA 0.185 55.633 55.300 0.247 0.000 1.070 80 M CB 0.582 33.400 32.600 0.363 0.000 1.910 80 M HN 0.246 nan 8.290 nan 0.000 0.458 81 A N 7.266 130.182 122.820 0.161 0.000 3.016 81 A HA 0.443 4.784 4.320 0.036 0.000 0.303 81 A C -1.144 176.562 177.584 0.204 0.000 1.507 81 A CA -0.391 51.730 52.037 0.139 0.000 1.196 81 A CB -0.511 18.544 19.000 0.092 0.000 1.169 81 A HN 0.845 nan 8.150 nan 0.000 0.544 82 F N 1.021 120.965 119.950 -0.010 0.000 2.585 82 F HA 0.526 5.073 4.527 0.034 0.000 0.319 82 F C 0.968 176.729 175.800 -0.065 0.000 1.165 82 F CA -0.221 57.748 58.000 -0.051 0.000 0.949 82 F CB 1.575 40.526 39.000 -0.081 0.000 1.218 82 F HN 0.358 nan 8.300 nan 0.000 0.453 83 G N 2.827 111.306 108.800 -0.535 0.000 2.422 83 G HA2 0.343 4.325 3.960 0.036 0.000 0.218 83 G HA3 0.343 4.325 3.960 0.036 0.000 0.218 83 G C 0.624 175.216 174.900 -0.513 0.000 1.140 83 G CA 0.624 45.467 45.100 -0.429 0.000 0.775 83 G HN 1.593 nan 8.290 nan 0.000 0.545 84 G N -1.581 106.592 108.800 -1.045 0.000 2.459 84 G HA2 0.027 4.009 3.960 0.036 0.000 0.685 84 G HA3 0.027 4.009 3.960 0.036 0.000 0.685 84 G C -0.934 173.731 174.900 -0.392 0.000 1.303 84 G CA -0.766 43.991 45.100 -0.572 0.000 0.907 84 G HN 0.511 nan 8.290 nan 0.000 0.632 85 L N 1.624 122.808 121.223 -0.064 0.000 2.283 85 L HA 0.347 4.709 4.340 0.036 0.000 0.281 85 L C 1.398 178.268 176.870 0.001 0.000 1.033 85 L CA -1.063 53.791 54.840 0.023 0.000 0.848 85 L CB 1.265 43.413 42.059 0.149 0.000 1.226 85 L HN 0.539 nan 8.230 nan 0.000 0.429 86 K N 1.604 121.988 120.400 -0.025 0.000 2.217 86 K HA 0.018 4.360 4.320 0.036 0.000 0.202 86 K C 0.275 176.880 176.600 0.008 0.000 1.051 86 K CA 0.827 57.105 56.287 -0.014 0.000 0.952 86 K CB -0.031 32.452 32.500 -0.029 0.000 0.736 86 K HN 0.424 nan 8.250 nan 0.000 0.453 87 K N 1.456 121.865 120.400 0.016 0.000 2.234 87 K HA 0.081 4.423 4.320 0.036 0.000 0.282 87 K C 0.956 177.581 176.600 0.041 0.000 1.039 87 K CA -0.135 56.167 56.287 0.024 0.000 0.928 87 K CB 1.489 34.002 32.500 0.021 0.000 1.039 87 K HN 0.033 nan 8.250 nan 0.000 0.470 88 E N 3.511 123.737 120.200 0.042 0.000 2.077 88 E HA -0.265 4.106 4.350 0.036 0.000 0.193 88 E C 1.535 178.174 176.600 0.066 0.000 0.989 88 E CA 1.706 58.141 56.400 0.059 0.000 0.800 88 E CB 0.234 29.961 29.700 0.046 0.000 0.746 88 E HN 0.563 nan 8.360 nan 0.000 0.452 89 K N 0.423 120.849 120.400 0.044 0.000 2.032 89 K HA -0.200 4.142 4.320 0.036 0.000 0.209 89 K C 1.718 178.354 176.600 0.060 0.000 1.048 89 K CA 1.943 58.253 56.287 0.039 0.000 0.927 89 K CB -0.181 32.332 32.500 0.021 0.000 0.712 89 K HN -0.002 nan 8.250 nan 0.000 0.441 90 D N 0.779 121.216 120.400 0.061 0.000 2.117 90 D HA -0.101 4.560 4.640 0.036 0.000 0.197 90 D C 2.145 178.506 176.300 0.101 0.000 0.987 90 D CA 1.099 55.141 54.000 0.071 0.000 0.829 90 D CB -0.070 40.766 40.800 0.061 0.000 0.961 90 D HN 0.316 nan 8.370 nan 0.000 0.460 91 R N 0.480 121.045 120.500 0.108 0.000 2.092 91 R HA -0.042 4.319 4.340 0.036 0.000 0.231 91 R C 1.891 178.316 176.300 0.209 0.000 1.119 91 R CA 0.704 56.885 56.100 0.136 0.000 0.970 91 R CB -0.191 30.181 30.300 0.120 0.000 0.864 91 R HN 0.179 nan 8.270 nan 0.000 0.440 92 N N 0.961 119.801 118.700 0.233 0.000 2.142 92 N HA -0.137 4.625 4.740 0.036 0.000 0.186 92 N C 1.259 176.956 175.510 0.311 0.000 1.023 92 N CA 1.279 54.541 53.050 0.353 0.000 0.852 92 N CB -0.406 38.144 38.487 0.105 0.000 0.998 92 N HN 0.159 nan 8.380 nan 0.000 0.424 93 D N 0.980 121.487 120.400 0.177 0.000 2.087 93 D HA -0.134 4.527 4.640 0.036 0.000 0.192 93 D C 2.106 178.526 176.300 0.199 0.000 0.993 93 D CA 0.581 54.673 54.000 0.154 0.000 0.828 93 D CB -0.589 40.270 40.800 0.098 0.000 0.968 93 D HN 0.099 nan 8.370 nan 0.000 0.448 94 L N 0.826 122.160 121.223 0.184 0.000 2.043 94 L HA -0.167 4.195 4.340 0.036 0.000 0.212 94 L C 2.148 179.151 176.870 0.223 0.000 1.075 94 L CA 1.476 56.441 54.840 0.208 0.000 0.752 94 L CB -0.445 41.711 42.059 0.161 0.000 0.891 94 L HN 0.031 nan 8.230 nan 0.000 0.432 95 I N -1.270 119.409 120.570 0.181 0.000 2.394 95 I HA -0.233 3.958 4.170 0.036 0.000 0.251 95 I C 2.157 178.316 176.117 0.068 0.000 1.136 95 I CA 1.378 62.713 61.300 0.058 0.000 1.425 95 I CB -0.723 37.150 38.000 -0.211 0.000 1.079 95 I HN 0.236 nan 8.210 nan 0.000 0.425 96 T N 0.005 114.705 114.554 0.244 0.000 2.788 96 T HA -0.254 4.117 4.350 0.036 0.000 0.268 96 T C 1.782 176.529 174.700 0.079 0.000 1.044 96 T CA 1.609 63.829 62.100 0.201 0.000 1.139 96 T CB -0.442 68.550 68.868 0.207 0.000 0.867 96 T HN 0.378 nan 8.240 nan 0.000 0.454 97 Y N 1.607 121.925 120.300 0.031 0.000 2.163 97 Y HA -0.002 4.569 4.550 0.035 0.000 0.288 97 Y C 2.016 177.890 175.900 -0.044 0.000 1.136 97 Y CA 0.980 59.077 58.100 -0.004 0.000 1.147 97 Y CB -0.523 37.950 38.460 0.021 0.000 0.987 97 Y HN 0.102 nan 8.280 nan 0.000 0.509 98 L N 0.550 121.684 121.223 -0.147 0.000 2.017 98 L HA -0.246 4.116 4.340 0.036 0.000 0.208 98 L C 2.677 179.447 176.870 -0.166 0.000 1.073 98 L CA 1.927 56.672 54.840 -0.159 0.000 0.745 98 L CB -0.677 41.448 42.059 0.110 0.000 0.894 98 L HN 0.209 nan 8.230 nan 0.000 0.432 99 K N 0.600 120.805 120.400 -0.324 0.000 2.059 99 K HA -0.267 4.075 4.320 0.036 0.000 0.212 99 K C 2.116 178.486 176.600 -0.382 0.000 1.050 99 K CA 1.800 57.714 56.287 -0.622 0.000 0.927 99 K CB 0.007 32.217 32.500 -0.484 0.000 0.714 99 K HN 0.246 nan 8.250 nan 0.000 0.447 100 K N -0.634 119.579 120.400 -0.311 0.000 2.076 100 K HA -0.008 4.334 4.320 0.036 0.000 0.204 100 K C 2.157 178.589 176.600 -0.280 0.000 1.051 100 K CA 0.891 57.027 56.287 -0.252 0.000 0.949 100 K CB 0.006 32.398 32.500 -0.180 0.000 0.726 100 K HN 0.227 nan 8.250 nan 0.000 0.443 101 A N 1.134 123.684 122.820 -0.449 0.000 1.968 101 A HA -0.096 4.246 4.320 0.036 0.000 0.217 101 A C 2.017 179.437 177.584 -0.274 0.000 1.169 101 A CA 1.859 53.637 52.037 -0.431 0.000 0.638 101 A CB -0.612 17.922 19.000 -0.777 0.000 0.812 101 A HN 0.430 nan 8.150 nan 0.000 0.446 102 T N -2.196 112.181 114.554 -0.295 0.000 3.129 102 T HA 0.206 4.578 4.350 0.036 0.000 0.251 102 T C 0.623 174.948 174.700 -0.625 0.000 1.117 102 T CA 0.487 62.342 62.100 -0.407 0.000 1.034 102 T CB -0.083 68.664 68.868 -0.200 0.000 0.968 102 T HN 0.439 nan 8.240 nan 0.000 0.526 103 E N 0.000 120.003 120.200 -0.329 0.000 2.725 103 E HA 0.000 4.372 4.350 0.036 0.000 0.291 103 E CA 0.000 56.265 56.400 -0.225 0.000 0.976 103 E CB 0.000 29.618 29.700 -0.137 0.000 0.812 103 E HN 0.000 nan 8.360 nan 0.000 0.440