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 3i5j_1_E DATA FIRST_RESID 2 DATA SEQUENCE STLADQALHN NNVGPIIRAG DLVEPVIETA EIDNPGKEIT VEDRRAYVRI DATA SEQUENCE AAEGELILTR KTLEEQLGRP FNMQELEINL ASFAGQIQAD EDQIRFYFDK DATA SEQUENCE TM 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.603 174.600 0.005 0.000 1.055 2 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 3 T N 3.279 117.839 114.554 0.010 0.000 2.607 3 T HA -0.127 4.226 4.350 0.005 0.000 0.267 3 T C 1.819 176.527 174.700 0.013 0.000 1.049 3 T CA 2.083 64.193 62.100 0.016 0.000 1.162 3 T CB -0.427 68.449 68.868 0.014 0.000 0.863 3 T HN 0.280 nan 8.240 nan 0.000 0.424 4 L N 1.108 122.334 121.223 0.006 0.000 2.051 4 L HA -0.142 4.201 4.340 0.005 0.000 0.214 4 L C 2.498 179.364 176.870 -0.008 0.000 1.076 4 L CA 2.293 57.134 54.840 0.001 0.000 0.758 4 L CB -0.979 41.079 42.059 -0.001 0.000 0.890 4 L HN 0.269 nan 8.230 nan 0.000 0.433 5 A N -1.360 121.450 122.820 -0.016 0.000 1.897 5 A HA -0.154 4.169 4.320 0.005 0.000 0.215 5 A C 1.996 179.539 177.584 -0.069 0.000 1.181 5 A CA 1.423 53.437 52.037 -0.038 0.000 0.620 5 A CB -0.745 18.233 19.000 -0.037 0.000 0.821 5 A HN 0.504 nan 8.150 nan 0.000 0.443 6 D N -0.210 120.163 120.400 -0.044 0.000 2.116 6 D HA -0.195 4.448 4.640 0.005 0.000 0.193 6 D C 2.126 178.411 176.300 -0.025 0.000 0.998 6 D CA 1.758 55.733 54.000 -0.042 0.000 0.836 6 D CB -0.395 40.458 40.800 0.088 0.000 0.951 6 D HN 0.605 nan 8.370 nan 0.000 0.449 7 Q N -0.149 119.667 119.800 0.027 0.000 2.119 7 Q HA 0.008 4.351 4.340 0.005 0.000 0.201 7 Q C 2.131 178.136 176.000 0.008 0.000 0.972 7 Q CA 1.220 57.052 55.803 0.049 0.000 0.847 7 Q CB -0.024 28.739 28.738 0.040 0.000 0.903 7 Q HN 0.232 nan 8.270 nan 0.000 0.433 8 A N 0.482 123.287 122.820 -0.026 0.000 1.930 8 A HA -0.156 4.167 4.320 0.005 0.000 0.217 8 A C 1.966 179.508 177.584 -0.069 0.000 1.175 8 A CA 0.993 53.012 52.037 -0.031 0.000 0.627 8 A CB -0.513 18.470 19.000 -0.030 0.000 0.815 8 A HN 0.363 nan 8.150 nan 0.000 0.443 9 L N -0.173 120.952 121.223 -0.163 0.000 2.056 9 L HA -0.065 4.278 4.340 0.005 0.000 0.207 9 L C 0.840 177.553 176.870 -0.262 0.000 1.078 9 L CA 1.589 56.271 54.840 -0.263 0.000 0.749 9 L CB -0.802 40.996 42.059 -0.435 0.000 0.901 9 L HN 0.531 nan 8.230 nan 0.000 0.433 10 H N 1.413 120.467 119.070 -0.025 0.000 2.998 10 H HA 0.217 4.776 4.556 0.005 0.000 0.241 10 H C -0.200 175.123 175.328 -0.009 0.000 1.852 10 H CA -0.219 55.811 56.048 -0.029 0.000 1.419 10 H CB -0.772 28.977 29.762 -0.021 0.000 1.793 10 H HN 0.457 nan 8.280 nan 0.000 0.553 11 N N 0.552 119.296 118.700 0.073 0.000 2.381 11 N HA 0.136 4.879 4.740 0.005 0.000 0.294 11 N C -0.614 174.963 175.510 0.111 0.000 1.216 11 N CA -0.940 52.164 53.050 0.091 0.000 0.803 11 N CB 1.554 40.092 38.487 0.085 0.000 1.372 11 N HN 0.284 nan 8.380 nan 0.000 0.500 12 N N -0.529 118.282 118.700 0.185 0.000 2.480 12 N HA 0.159 4.902 4.740 0.005 0.000 0.281 12 N C -1.249 174.511 175.510 0.416 0.000 1.381 12 N CA -0.422 52.840 53.050 0.353 0.000 0.903 12 N CB 0.142 38.788 38.487 0.264 0.000 1.274 12 N HN 0.504 nan 8.380 nan 0.000 0.505 13 N N 0.894 119.793 118.700 0.331 0.000 2.497 13 N HA 0.284 5.027 4.740 0.005 0.000 0.271 13 N C -0.625 174.904 175.510 0.031 0.000 1.142 13 N CA -0.314 52.831 53.050 0.157 0.000 0.965 13 N CB 1.124 39.673 38.487 0.103 0.000 1.077 13 N HN -0.022 nan 8.380 nan 0.000 0.462 14 V N -0.849 119.004 119.914 -0.100 0.000 3.078 14 V HA 1.042 5.165 4.120 0.005 0.000 0.311 14 V C 0.259 176.242 176.094 -0.185 0.000 1.138 14 V CA -0.610 61.542 62.300 -0.246 0.000 1.007 14 V CB 1.410 33.015 31.823 -0.363 0.000 1.045 14 V HN 0.835 nan 8.190 nan 0.000 0.432 15 G N 1.748 110.329 108.800 -0.366 0.000 2.359 15 G HA2 0.378 4.341 3.960 0.005 0.000 0.314 15 G HA3 0.378 4.341 3.960 0.005 0.000 0.314 15 G C -3.578 170.775 174.900 -0.911 0.000 1.364 15 G CA -0.150 44.547 45.100 -0.672 0.000 0.978 15 G HN 0.854 nan 8.290 nan 0.000 0.615 16 P HA 0.577 nan 4.420 nan 0.000 0.278 16 P C -0.772 176.404 177.300 -0.207 0.000 1.238 16 P CA -0.327 62.435 63.100 -0.564 0.000 0.794 16 P CB 1.485 33.012 31.700 -0.288 0.000 0.955 17 I N 3.577 124.090 120.570 -0.094 0.000 2.328 17 I HA 0.228 4.401 4.170 0.005 0.000 0.287 17 I C 0.288 176.417 176.117 0.019 0.000 1.012 17 I CA -0.392 60.885 61.300 -0.038 0.000 1.195 17 I CB 0.541 38.460 38.000 -0.134 0.000 1.350 17 I HN 0.139 nan 8.210 nan 0.000 0.464 18 I N 6.545 127.152 120.570 0.062 0.000 2.321 18 I HA 0.322 4.495 4.170 0.005 0.000 0.291 18 I C 0.702 176.884 176.117 0.109 0.000 0.998 18 I CA -0.637 60.707 61.300 0.074 0.000 1.227 18 I CB 1.000 39.032 38.000 0.054 0.000 1.368 18 I HN 0.644 nan 8.210 nan 0.000 0.466 19 R N 4.969 125.527 120.500 0.097 0.000 2.694 19 R HA 0.498 4.841 4.340 0.005 0.000 0.268 19 R C 0.053 176.403 176.300 0.084 0.000 1.061 19 R CA -0.551 55.616 56.100 0.111 0.000 1.133 19 R CB 0.397 30.747 30.300 0.084 0.000 1.020 19 R HN 0.612 nan 8.270 nan 0.000 0.475 20 A N 1.659 124.526 122.820 0.078 0.000 2.584 20 A HA 0.383 4.706 4.320 0.005 0.000 0.239 20 A C 0.792 178.399 177.584 0.038 0.000 1.043 20 A CA 0.993 53.057 52.037 0.044 0.000 0.756 20 A CB -0.652 18.366 19.000 0.029 0.000 0.963 20 A HN 1.124 nan 8.150 nan 0.000 0.511 21 G N 1.348 110.164 108.800 0.028 0.000 2.351 21 G HA2 0.326 4.289 3.960 0.005 0.000 0.279 21 G HA3 0.326 4.289 3.960 0.005 0.000 0.279 21 G C -0.133 174.778 174.900 0.019 0.000 1.297 21 G CA 0.297 45.413 45.100 0.026 0.000 0.886 21 G HN 0.871 nan 8.290 nan 0.000 0.493 22 D N -0.142 120.270 120.400 0.020 0.000 2.349 22 D HA 0.049 4.691 4.640 0.005 0.000 0.224 22 D C 1.880 178.178 176.300 -0.003 0.000 1.029 22 D CA 0.171 54.176 54.000 0.009 0.000 0.879 22 D CB 0.314 41.123 40.800 0.015 0.000 0.906 22 D HN 0.173 nan 8.370 nan 0.000 0.528 23 L N 0.534 121.760 121.223 0.006 0.000 2.529 23 L HA 0.100 4.443 4.340 0.005 0.000 0.223 23 L C 2.208 179.069 176.870 -0.016 0.000 1.113 23 L CA 0.265 55.096 54.840 -0.015 0.000 0.861 23 L CB -0.018 42.048 42.059 0.012 0.000 1.012 23 L HN -0.032 nan 8.230 nan 0.000 0.461 24 V N 0.169 120.083 119.914 -0.000 0.000 2.233 24 V HA -0.251 3.872 4.120 0.005 0.000 0.247 24 V C 2.509 178.596 176.094 -0.013 0.000 1.050 24 V CA 1.651 63.951 62.300 0.001 0.000 1.010 24 V CB -0.304 31.523 31.823 0.006 0.000 0.637 24 V HN 0.419 nan 8.190 nan 0.000 0.444 25 E N -0.373 119.816 120.200 -0.018 0.000 2.106 25 E HA -0.147 4.206 4.350 0.005 0.000 0.192 25 E C 0.112 176.692 176.600 -0.033 0.000 0.984 25 E CA 1.406 57.793 56.400 -0.022 0.000 0.806 25 E CB -1.530 28.158 29.700 -0.020 0.000 0.750 25 E HN 0.518 nan 8.360 nan 0.000 0.458 26 P HA -0.100 nan 4.420 nan 0.000 0.216 26 P C 1.796 179.051 177.300 -0.075 0.000 1.150 26 P CA 0.881 63.935 63.100 -0.076 0.000 0.837 26 P CB 0.062 31.693 31.700 -0.116 0.000 0.786 27 V N -0.584 119.294 119.914 -0.061 0.000 2.379 27 V HA -0.201 3.922 4.120 0.005 0.000 0.245 27 V C 2.326 178.408 176.094 -0.019 0.000 1.044 27 V CA 1.447 63.724 62.300 -0.039 0.000 1.036 27 V CB -1.010 30.805 31.823 -0.013 0.000 0.664 27 V HN 0.043 nan 8.190 nan 0.000 0.453 28 I N 0.083 120.643 120.570 -0.018 0.000 2.127 28 I HA -0.298 3.875 4.170 0.005 0.000 0.241 28 I C 2.559 178.669 176.117 -0.012 0.000 1.075 28 I CA 1.908 63.201 61.300 -0.012 0.000 1.334 28 I CB -0.428 37.565 38.000 -0.012 0.000 1.040 28 I HN 0.374 nan 8.210 nan 0.000 0.405 29 E N 0.220 120.408 120.200 -0.019 0.000 2.051 29 E HA -0.193 4.160 4.350 0.005 0.000 0.192 29 E C 2.142 178.732 176.600 -0.016 0.000 0.991 29 E CA 1.943 58.332 56.400 -0.018 0.000 0.799 29 E CB -0.178 29.508 29.700 -0.025 0.000 0.748 29 E HN 0.446 nan 8.360 nan 0.000 0.449 30 T N 0.826 115.366 114.554 -0.024 0.000 2.720 30 T HA -0.198 4.155 4.350 0.005 0.000 0.268 30 T C 1.995 176.697 174.700 0.003 0.000 1.037 30 T CA 1.268 63.358 62.100 -0.017 0.000 1.144 30 T CB -0.306 68.542 68.868 -0.033 0.000 0.864 30 T HN 0.278 nan 8.240 nan 0.000 0.444 31 A N 1.402 124.228 122.820 0.010 0.000 1.940 31 A HA -0.172 4.151 4.320 0.005 0.000 0.219 31 A C 2.186 179.781 177.584 0.017 0.000 1.176 31 A CA 1.787 53.839 52.037 0.024 0.000 0.631 31 A CB -0.510 18.502 19.000 0.020 0.000 0.814 31 A HN 0.594 nan 8.150 nan 0.000 0.446 32 E N -0.620 119.585 120.200 0.008 0.000 2.072 32 E HA -0.050 4.303 4.350 0.005 0.000 0.190 32 E C 1.836 178.440 176.600 0.007 0.000 0.982 32 E CA 1.014 57.418 56.400 0.007 0.000 0.803 32 E CB -0.181 29.520 29.700 0.002 0.000 0.755 32 E HN 0.696 nan 8.360 nan 0.000 0.453 33 I N 1.308 121.880 120.570 0.004 0.000 2.286 33 I HA -0.193 3.980 4.170 0.005 0.000 0.245 33 I C 1.278 177.399 176.117 0.006 0.000 1.104 33 I CA 0.907 62.208 61.300 0.003 0.000 1.397 33 I CB 0.065 38.064 38.000 -0.002 0.000 1.072 33 I HN -0.031 nan 8.210 nan 0.000 0.417 34 D N 0.654 121.060 120.400 0.010 0.000 2.349 34 D HA -0.007 4.636 4.640 0.005 0.000 0.224 34 D C -0.040 176.270 176.300 0.018 0.000 1.029 34 D CA 0.569 54.577 54.000 0.013 0.000 0.879 34 D CB -0.241 40.569 40.800 0.017 0.000 0.906 34 D HN 0.370 nan 8.370 nan 0.000 0.528 35 N N 1.054 119.765 118.700 0.020 0.000 2.723 35 N HA 0.166 4.909 4.740 0.005 0.000 0.290 35 N C -2.680 172.841 175.510 0.018 0.000 1.882 35 N CA -0.970 52.093 53.050 0.022 0.000 0.851 35 N CB 1.613 40.119 38.487 0.032 0.000 1.234 35 N HN -0.001 nan 8.380 nan 0.000 0.491 36 P HA 0.110 nan 4.420 nan 0.000 0.269 36 P C 0.919 178.227 177.300 0.013 0.000 1.209 36 P CA 0.561 63.668 63.100 0.011 0.000 0.776 36 P CB 0.714 32.419 31.700 0.008 0.000 0.876 37 G N 1.156 109.963 108.800 0.012 0.000 2.258 37 G HA2 -0.272 3.691 3.960 0.005 0.000 0.274 37 G HA3 -0.272 3.691 3.960 0.005 0.000 0.274 37 G C -0.036 174.875 174.900 0.018 0.000 1.021 37 G CA 0.329 45.437 45.100 0.014 0.000 0.798 37 G HN 0.639 nan 8.290 nan 0.000 0.507 38 K N -0.209 120.203 120.400 0.019 0.000 2.318 38 K HA 0.426 4.749 4.320 0.005 0.000 0.249 38 K C 0.004 176.616 176.600 0.020 0.000 0.942 38 K CA -0.809 55.492 56.287 0.023 0.000 0.808 38 K CB 1.905 34.422 32.500 0.029 0.000 1.189 38 K HN 0.316 nan 8.250 nan 0.000 0.428 39 E N 3.902 124.115 120.200 0.021 0.000 2.289 39 E HA 0.116 4.469 4.350 0.005 0.000 0.278 39 E C -0.665 175.946 176.600 0.018 0.000 1.032 39 E CA -0.493 55.918 56.400 0.018 0.000 0.854 39 E CB 0.628 30.339 29.700 0.018 0.000 1.046 39 E HN 0.290 nan 8.360 nan 0.000 0.409 40 I N 4.581 125.159 120.570 0.013 0.000 2.336 40 I HA 0.144 4.317 4.170 0.005 0.000 0.292 40 I C 0.560 176.682 176.117 0.007 0.000 0.991 40 I CA -0.484 60.822 61.300 0.010 0.000 1.227 40 I CB 0.837 38.841 38.000 0.007 0.000 1.366 40 I HN 0.602 nan 8.210 nan 0.000 0.466 41 T N 3.623 118.181 114.554 0.006 0.000 2.929 41 T HA 0.795 5.148 4.350 0.005 0.000 0.284 41 T C -0.355 174.345 174.700 0.001 0.000 1.014 41 T CA -0.687 61.416 62.100 0.006 0.000 1.051 41 T CB 2.096 70.970 68.868 0.011 0.000 1.028 41 T HN 0.227 nan 8.240 nan 0.000 0.485 42 V N 2.134 122.048 119.914 -0.000 0.000 2.569 42 V HA 0.453 4.576 4.120 0.005 0.000 0.301 42 V C -0.606 175.485 176.094 -0.004 0.000 1.044 42 V CA -0.818 61.480 62.300 -0.002 0.000 0.874 42 V CB 1.709 33.528 31.823 -0.006 0.000 1.002 42 V HN 1.014 nan 8.190 nan 0.000 0.424 43 E N 2.561 122.761 120.200 -0.000 0.000 2.155 43 E HA 0.360 4.713 4.350 0.005 0.000 0.264 43 E C -1.300 175.271 176.600 -0.049 0.000 0.886 43 E CA -0.646 55.745 56.400 -0.015 0.000 0.752 43 E CB 2.097 31.800 29.700 0.004 0.000 1.133 43 E HN 0.675 nan 8.360 nan 0.000 0.414 44 D N 2.521 122.875 120.400 -0.076 0.000 2.347 44 D HA 0.112 4.755 4.640 0.005 0.000 0.235 44 D C 0.056 176.234 176.300 -0.203 0.000 1.149 44 D CA -0.347 53.583 54.000 -0.118 0.000 0.850 44 D CB 0.596 41.349 40.800 -0.078 0.000 1.061 44 D HN 0.205 nan 8.370 nan 0.000 0.487 45 R N 3.535 123.806 120.500 -0.381 0.000 2.546 45 R HA 0.235 4.578 4.340 0.005 0.000 0.320 45 R C 1.173 177.248 176.300 -0.375 0.000 1.021 45 R CA -0.266 55.543 56.100 -0.486 0.000 1.088 45 R CB -0.145 29.549 30.300 -1.011 0.000 1.278 45 R HN 0.694 nan 8.270 nan 0.000 0.557 46 R N -0.550 119.808 120.500 -0.237 0.000 1.373 46 R HA -0.329 4.014 4.340 0.005 0.000 0.053 46 R C 1.251 177.497 176.300 -0.090 0.000 0.951 46 R CA 1.832 57.855 56.100 -0.128 0.000 1.972 46 R CB -1.751 28.492 30.300 -0.094 0.000 0.285 46 R HN 0.269 nan 8.270 nan 0.000 0.723 47 A N -0.294 122.469 122.820 -0.096 0.000 2.067 47 A HA 0.143 4.466 4.320 0.005 0.000 0.217 47 A C 0.538 178.194 177.584 0.121 0.000 1.156 47 A CA 1.484 53.533 52.037 0.021 0.000 0.683 47 A CB -0.097 18.954 19.000 0.085 0.000 0.808 47 A HN 0.589 nan 8.150 nan 0.000 0.455 48 Y N -4.946 115.350 120.300 -0.006 0.000 2.638 48 Y HA 0.656 5.208 4.550 0.003 0.000 0.335 48 Y C -1.299 174.593 175.900 -0.012 0.000 1.155 48 Y CA -1.922 56.173 58.100 -0.008 0.000 1.046 48 Y CB 0.841 39.295 38.460 -0.010 0.000 1.303 48 Y HN -0.140 nan 8.280 nan 0.000 0.460 49 V N 2.558 122.600 119.914 0.213 0.000 2.588 49 V HA 0.534 4.657 4.120 0.005 0.000 0.304 49 V C -0.602 175.605 176.094 0.189 0.000 1.042 49 V CA -0.934 61.434 62.300 0.113 0.000 0.877 49 V CB 1.694 33.536 31.823 0.033 0.000 0.996 49 V HN 0.825 nan 8.190 nan 0.000 0.425 50 R N 4.911 125.510 120.500 0.165 0.000 2.198 50 R HA 0.629 4.972 4.340 0.005 0.000 0.339 50 R C -1.249 175.066 176.300 0.024 0.000 1.020 50 R CA -0.325 55.839 56.100 0.106 0.000 0.864 50 R CB 0.474 30.861 30.300 0.145 0.000 1.105 50 R HN 0.716 nan 8.270 nan 0.000 0.463 51 I N 3.929 124.485 120.570 -0.023 0.000 2.378 51 I HA 0.525 4.698 4.170 0.005 0.000 0.291 51 I C -0.301 175.772 176.117 -0.073 0.000 0.992 51 I CA -0.570 60.706 61.300 -0.040 0.000 1.154 51 I CB 1.988 39.962 38.000 -0.044 0.000 1.315 51 I HN 0.712 nan 8.210 nan 0.000 0.448 52 A N 4.647 127.443 122.820 -0.040 0.000 2.556 52 A HA 0.995 5.318 4.320 0.005 0.000 0.294 52 A C -1.217 176.363 177.584 -0.008 0.000 1.091 52 A CA -0.485 51.529 52.037 -0.039 0.000 0.704 52 A CB 1.892 20.881 19.000 -0.019 0.000 1.300 52 A HN 0.814 nan 8.150 nan 0.000 0.406 53 A N -0.006 122.816 122.820 0.002 0.000 2.530 53 A HA 0.788 5.111 4.320 0.005 0.000 0.288 53 A C -0.915 176.695 177.584 0.044 0.000 1.172 53 A CA -0.527 51.526 52.037 0.027 0.000 0.733 53 A CB 0.908 19.929 19.000 0.035 0.000 1.320 53 A HN 0.675 nan 8.150 nan 0.000 0.419 54 E N 0.185 120.422 120.200 0.060 0.000 2.180 54 E HA 0.402 4.755 4.350 0.005 0.000 0.283 54 E C 1.117 177.778 176.600 0.101 0.000 1.061 54 E CA 1.275 57.728 56.400 0.088 0.000 0.861 54 E CB 0.958 30.705 29.700 0.078 0.000 1.056 54 E HN 1.437 nan 8.360 nan 0.000 0.407 55 G N 4.409 113.294 108.800 0.141 0.000 2.550 55 G HA2 -0.324 3.639 3.960 0.005 0.000 0.233 55 G HA3 -0.324 3.639 3.960 0.005 0.000 0.233 55 G C 0.413 175.394 174.900 0.136 0.000 1.170 55 G CA 0.721 45.927 45.100 0.176 0.000 0.693 55 G HN 0.528 nan 8.290 nan 0.000 0.512 56 E N -0.886 119.376 120.200 0.104 0.000 2.363 56 E HA 0.661 5.014 4.350 0.005 0.000 0.281 56 E C -1.835 174.828 176.600 0.104 0.000 0.953 56 E CA -0.785 55.686 56.400 0.118 0.000 0.778 56 E CB 1.673 31.438 29.700 0.109 0.000 1.220 56 E HN 0.611 nan 8.360 nan 0.000 0.431 57 L N 5.738 127.051 121.223 0.150 0.000 2.482 57 L HA 0.551 4.894 4.340 0.005 0.000 0.269 57 L C -1.647 175.344 176.870 0.202 0.000 0.967 57 L CA -0.460 54.478 54.840 0.162 0.000 0.851 57 L CB 1.133 43.288 42.059 0.161 0.000 1.242 57 L HN 0.574 nan 8.230 nan 0.000 0.404 58 I N 5.358 125.994 120.570 0.109 0.000 2.385 58 I HA 0.367 4.540 4.170 0.005 0.000 0.294 58 I C -0.655 175.509 176.117 0.078 0.000 0.988 58 I CA -0.472 60.864 61.300 0.061 0.000 1.265 58 I CB 1.551 39.561 38.000 0.016 0.000 1.388 58 I HN 0.447 nan 8.210 nan 0.000 0.480 59 L N 5.856 127.119 121.223 0.067 0.000 2.316 59 L HA 0.417 4.760 4.340 0.005 0.000 0.280 59 L C 0.195 177.084 176.870 0.032 0.000 1.006 59 L CA -0.643 54.235 54.840 0.064 0.000 0.836 59 L CB 1.483 43.610 42.059 0.114 0.000 1.221 59 L HN 0.608 nan 8.230 nan 0.000 0.418 60 T N -1.499 113.071 114.554 0.027 0.000 2.882 60 T HA 0.266 4.619 4.350 0.005 0.000 0.287 60 T C 1.044 175.780 174.700 0.061 0.000 0.992 60 T CA -0.676 61.442 62.100 0.029 0.000 1.076 60 T CB 2.080 70.958 68.868 0.016 0.000 0.961 60 T HN 0.641 nan 8.240 nan 0.000 0.490 61 R N 1.490 122.047 120.500 0.095 0.000 2.083 61 R HA -0.153 4.190 4.340 0.005 0.000 0.237 61 R C 2.303 178.681 176.300 0.130 0.000 1.137 61 R CA 1.893 58.101 56.100 0.179 0.000 0.951 61 R CB -0.304 30.087 30.300 0.151 0.000 0.851 61 R HN 0.860 nan 8.270 nan 0.000 0.434 62 K N -0.492 119.952 120.400 0.072 0.000 2.057 62 K HA -0.117 4.206 4.320 0.005 0.000 0.207 62 K C 1.718 178.335 176.600 0.028 0.000 1.049 62 K CA 2.012 58.329 56.287 0.050 0.000 0.931 62 K CB -0.092 32.426 32.500 0.030 0.000 0.714 62 K HN 0.166 nan 8.250 nan 0.000 0.440 63 T N 1.976 116.538 114.554 0.014 0.000 2.777 63 T HA -0.124 4.229 4.350 0.005 0.000 0.266 63 T C 1.661 176.336 174.700 -0.041 0.000 1.040 63 T CA 0.991 63.085 62.100 -0.009 0.000 1.141 63 T CB -0.166 68.697 68.868 -0.008 0.000 0.868 63 T HN 0.118 nan 8.240 nan 0.000 0.444 64 L N 1.624 122.808 121.223 -0.066 0.000 2.046 64 L HA -0.010 4.333 4.340 0.005 0.000 0.208 64 L C 2.424 179.150 176.870 -0.241 0.000 1.077 64 L CA 1.805 56.525 54.840 -0.199 0.000 0.747 64 L CB -0.865 41.010 42.059 -0.307 0.000 0.896 64 L HN 0.329 nan 8.230 nan 0.000 0.432 65 E N -0.626 119.522 120.200 -0.086 0.000 2.077 65 E HA -0.310 4.043 4.350 0.005 0.000 0.193 65 E C 2.104 178.689 176.600 -0.025 0.000 0.989 65 E CA 1.517 57.913 56.400 -0.006 0.000 0.800 65 E CB -0.164 29.606 29.700 0.117 0.000 0.746 65 E HN 0.656 nan 8.360 nan 0.000 0.452 66 E N -0.485 119.703 120.200 -0.020 0.000 2.110 66 E HA -0.223 4.130 4.350 0.005 0.000 0.193 66 E C 2.137 178.717 176.600 -0.035 0.000 0.988 66 E CA 1.165 57.554 56.400 -0.017 0.000 0.804 66 E CB 0.152 29.846 29.700 -0.010 0.000 0.745 66 E HN 0.245 nan 8.360 nan 0.000 0.458 67 Q N 0.000 119.765 119.800 -0.059 0.000 2.137 67 Q HA -0.081 4.262 4.340 0.005 0.000 0.198 67 Q C 2.209 178.165 176.000 -0.073 0.000 0.960 67 Q CA 0.537 56.302 55.803 -0.063 0.000 0.847 67 Q CB -0.279 28.417 28.738 -0.071 0.000 0.915 67 Q HN 0.296 nan 8.270 nan 0.000 0.448 68 L N 0.123 121.279 121.223 -0.112 0.000 2.093 68 L HA 0.019 4.362 4.340 0.005 0.000 0.208 68 L C 1.113 177.956 176.870 -0.044 0.000 1.085 68 L CA 2.252 57.030 54.840 -0.103 0.000 0.755 68 L CB -0.615 41.337 42.059 -0.179 0.000 0.904 68 L HN 0.467 nan 8.230 nan 0.000 0.435 69 G N -0.412 108.371 108.800 -0.029 0.000 2.136 69 G HA2 -0.304 3.659 3.960 0.005 0.000 0.242 69 G HA3 -0.304 3.659 3.960 0.005 0.000 0.242 69 G C 0.339 175.247 174.900 0.013 0.000 0.989 69 G CA 0.414 45.511 45.100 -0.006 0.000 0.682 69 G HN 0.716 nan 8.290 nan 0.000 0.522 70 R N -1.579 118.938 120.500 0.029 0.000 2.710 70 R HA 0.689 5.032 4.340 0.005 0.000 0.270 70 R C -3.284 173.073 176.300 0.095 0.000 1.021 70 R CA -2.032 54.100 56.100 0.054 0.000 0.889 70 R CB 0.755 31.089 30.300 0.056 0.000 1.243 70 R HN -0.012 nan 8.270 nan 0.000 0.464 71 P HA 0.026 nan 4.420 nan 0.000 0.264 71 P C -1.513 175.899 177.300 0.187 0.000 1.183 71 P CA 0.317 63.481 63.100 0.107 0.000 0.763 71 P CB 0.160 31.896 31.700 0.059 0.000 0.807 72 F N 2.908 122.859 119.950 0.002 0.000 2.588 72 F HA 0.389 4.918 4.527 0.003 0.000 0.318 72 F C -1.076 174.724 175.800 0.000 0.000 1.155 72 F CA -0.755 57.247 58.000 0.003 0.000 0.967 72 F CB 1.387 40.390 39.000 0.006 0.000 1.236 72 F HN 0.109 nan 8.300 nan 0.000 0.455 73 N N 5.647 123.945 118.700 -0.669 0.000 2.443 73 N HA 0.246 4.989 4.740 0.005 0.000 0.295 73 N C 0.757 175.784 175.510 -0.804 0.000 1.076 73 N CA -0.560 52.183 53.050 -0.513 0.000 0.919 73 N CB 1.779 40.083 38.487 -0.306 0.000 1.176 73 N HN 0.832 nan 8.380 nan 0.000 0.487 74 M N 1.542 120.921 119.600 -0.369 0.000 2.108 74 M HA -0.169 4.314 4.480 0.005 0.000 0.261 74 M C 1.819 177.984 176.300 -0.225 0.000 1.066 74 M CA 1.706 56.881 55.300 -0.207 0.000 1.107 74 M CB -0.238 32.332 32.600 -0.049 0.000 1.356 74 M HN 0.604 nan 8.290 nan 0.000 0.406 75 Q N 0.244 119.918 119.800 -0.209 0.000 2.234 75 Q HA -0.200 4.142 4.340 0.005 0.000 0.206 75 Q C 1.639 177.556 176.000 -0.138 0.000 0.980 75 Q CA 1.890 57.612 55.803 -0.135 0.000 0.869 75 Q CB -0.200 28.473 28.738 -0.110 0.000 0.912 75 Q HN 0.641 nan 8.270 nan 0.000 0.436 76 E N -0.712 119.322 120.200 -0.276 0.000 2.333 76 E HA -0.170 4.183 4.350 0.005 0.000 0.198 76 E C 1.540 178.150 176.600 0.018 0.000 1.007 76 E CA 0.509 56.797 56.400 -0.187 0.000 0.845 76 E CB -0.100 29.391 29.700 -0.349 0.000 0.766 76 E HN 0.293 nan 8.360 nan 0.000 0.507 77 L N 1.542 122.827 121.223 0.104 0.000 2.187 77 L HA -0.216 4.127 4.340 0.005 0.000 0.213 77 L C 2.078 179.047 176.870 0.164 0.000 1.100 77 L CA 1.730 56.741 54.840 0.284 0.000 0.765 77 L CB -0.284 41.968 42.059 0.321 0.000 0.904 77 L HN 0.092 nan 8.230 nan 0.000 0.437 78 E N -0.334 119.925 120.200 0.099 0.000 2.219 78 E HA -0.268 4.085 4.350 0.005 0.000 0.198 78 E C 2.154 178.805 176.600 0.085 0.000 0.998 78 E CA 1.528 57.981 56.400 0.088 0.000 0.818 78 E CB -0.222 29.510 29.700 0.052 0.000 0.741 78 E HN 0.685 nan 8.360 nan 0.000 0.477 79 I N 1.098 121.716 120.570 0.081 0.000 2.423 79 I HA -0.246 3.927 4.170 0.005 0.000 0.254 79 I C 1.628 177.794 176.117 0.082 0.000 1.151 79 I CA 0.904 62.248 61.300 0.074 0.000 1.421 79 I CB -0.110 37.934 38.000 0.073 0.000 1.079 79 I HN 0.119 nan 8.210 nan 0.000 0.431 80 N N 0.023 118.784 118.700 0.103 0.000 2.159 80 N HA 0.145 4.887 4.740 0.005 0.000 0.217 80 N C 0.106 175.676 175.510 0.100 0.000 1.223 80 N CA -0.130 52.977 53.050 0.094 0.000 0.896 80 N CB 1.151 39.695 38.487 0.095 0.000 1.064 80 N HN 0.103 nan 8.380 nan 0.000 0.518 81 L N 1.922 123.218 121.223 0.121 0.000 2.356 81 L HA 0.363 4.706 4.340 0.005 0.000 0.282 81 L C 1.166 178.113 176.870 0.128 0.000 1.132 81 L CA -0.115 54.814 54.840 0.148 0.000 0.923 81 L CB 0.212 42.395 42.059 0.208 0.000 1.278 81 L HN -0.006 nan 8.230 nan 0.000 0.436 82 A N 2.533 125.396 122.820 0.072 0.000 2.016 82 A HA 0.270 4.593 4.320 0.005 0.000 0.217 82 A C 1.141 178.707 177.584 -0.030 0.000 1.162 82 A CA 1.058 53.104 52.037 0.015 0.000 0.662 82 A CB -0.033 18.954 19.000 -0.022 0.000 0.812 82 A HN 0.655 nan 8.150 nan 0.000 0.450 83 S N -2.624 113.065 115.700 -0.019 0.000 2.683 83 S HA 0.675 5.148 4.470 0.005 0.000 0.269 83 S C -1.782 172.823 174.600 0.009 0.000 1.165 83 S CA -0.226 57.901 58.200 -0.122 0.000 0.840 83 S CB 0.517 63.565 63.200 -0.254 0.000 1.169 83 S HN 1.141 nan 8.310 nan 0.000 0.490 84 F N -0.535 119.354 119.950 -0.103 0.000 2.703 84 F HA 0.876 5.405 4.527 0.003 0.000 0.308 84 F C -0.650 175.062 175.800 -0.147 0.000 1.126 84 F CA -0.871 57.007 58.000 -0.203 0.000 0.959 84 F CB 0.880 39.802 39.000 -0.130 0.000 1.297 84 F HN 0.728 nan 8.300 nan 0.000 0.441 85 A N 1.459 124.263 122.820 -0.027 0.000 2.312 85 A HA 0.931 5.254 4.320 0.005 0.000 0.326 85 A C 0.365 177.922 177.584 -0.046 0.000 1.172 85 A CA -0.291 51.728 52.037 -0.029 0.000 0.821 85 A CB 0.385 19.351 19.000 -0.057 0.000 1.166 85 A HN 2.632 nan 8.150 nan 0.000 0.493 86 G N 0.651 109.337 108.800 -0.190 0.000 2.663 86 G HA2 -0.006 3.957 3.960 0.005 0.000 0.686 86 G HA3 -0.006 3.957 3.960 0.005 0.000 0.686 86 G C -0.617 174.264 174.900 -0.032 0.000 1.288 86 G CA -0.540 44.255 45.100 -0.509 0.000 0.836 86 G HN 1.004 nan 8.290 nan 0.000 0.584 87 Q N -0.847 118.778 119.800 -0.293 0.000 2.368 87 Q HA 0.590 4.933 4.340 0.005 0.000 0.237 87 Q C 0.394 176.233 176.000 -0.267 0.000 0.987 87 Q CA -0.103 55.530 55.803 -0.283 0.000 0.896 87 Q CB 1.960 30.335 28.738 -0.605 0.000 1.241 87 Q HN 0.656 nan 8.270 nan 0.000 0.485 88 I N 1.404 121.908 120.570 -0.109 0.000 2.474 88 I HA 0.204 4.376 4.170 0.005 0.000 0.294 88 I C -1.150 174.935 176.117 -0.053 0.000 1.005 88 I CA -0.591 60.553 61.300 -0.260 0.000 1.113 88 I CB 1.260 38.864 38.000 -0.659 0.000 1.289 88 I HN 0.652 nan 8.210 nan 0.000 0.436 89 Q N 6.984 126.743 119.800 -0.070 0.000 2.337 89 Q HA 0.806 5.149 4.340 0.005 0.000 0.270 89 Q C -1.836 174.049 176.000 -0.191 0.000 1.043 89 Q CA -1.002 54.751 55.803 -0.084 0.000 0.794 89 Q CB 2.451 31.162 28.738 -0.044 0.000 1.281 89 Q HN 0.654 nan 8.270 nan 0.000 0.446 90 A N 2.761 125.484 122.820 -0.163 0.000 2.371 90 A HA 0.761 5.084 4.320 0.005 0.000 0.311 90 A C -1.368 176.151 177.584 -0.109 0.000 1.068 90 A CA -0.375 51.560 52.037 -0.170 0.000 0.744 90 A CB 1.413 20.304 19.000 -0.182 0.000 1.239 90 A HN 0.975 nan 8.150 nan 0.000 0.435 91 D N -0.416 119.927 120.400 -0.095 0.000 2.867 91 D HA 0.328 4.971 4.640 0.005 0.000 0.308 91 D C 0.596 176.861 176.300 -0.059 0.000 1.202 91 D CA 0.020 53.979 54.000 -0.069 0.000 1.035 91 D CB 0.141 40.904 40.800 -0.061 0.000 1.427 91 D HN 0.442 nan 8.370 nan 0.000 0.570 92 E N -0.791 119.380 120.200 -0.048 0.000 2.347 92 E HA -0.100 4.253 4.350 0.005 0.000 0.196 92 E C 0.192 176.774 176.600 -0.030 0.000 1.008 92 E CA 0.855 57.229 56.400 -0.045 0.000 0.852 92 E CB -0.191 29.485 29.700 -0.040 0.000 0.783 92 E HN 0.320 nan 8.360 nan 0.000 0.505 93 D N 0.420 120.803 120.400 -0.027 0.000 2.388 93 D HA 0.044 4.687 4.640 0.005 0.000 0.208 93 D C 0.597 176.894 176.300 -0.004 0.000 1.035 93 D CA 0.610 54.603 54.000 -0.011 0.000 0.875 93 D CB 0.560 41.349 40.800 -0.018 0.000 0.984 93 D HN 0.428 nan 8.370 nan 0.000 0.508 94 Q N -0.537 119.247 119.800 -0.026 0.000 2.756 94 Q HA 0.449 4.792 4.340 0.005 0.000 0.295 94 Q C -1.706 174.239 176.000 -0.091 0.000 0.903 94 Q CA -0.840 54.941 55.803 -0.036 0.000 0.768 94 Q CB 1.733 30.446 28.738 -0.042 0.000 1.472 94 Q HN 0.013 nan 8.270 nan 0.000 0.416 95 I N 0.659 121.149 120.570 -0.133 0.000 2.498 95 I HA 0.562 4.735 4.170 0.005 0.000 0.290 95 I C -1.361 174.529 176.117 -0.377 0.000 1.032 95 I CA -0.817 60.297 61.300 -0.310 0.000 1.073 95 I CB 1.725 39.478 38.000 -0.410 0.000 1.251 95 I HN 0.731 nan 8.210 nan 0.000 0.426 96 R N 7.157 127.409 120.500 -0.413 0.000 2.343 96 R HA 0.475 4.818 4.340 0.005 0.000 0.320 96 R C -1.989 174.088 176.300 -0.371 0.000 0.956 96 R CA -0.458 55.478 56.100 -0.274 0.000 0.836 96 R CB 0.911 31.124 30.300 -0.145 0.000 1.151 96 R HN 0.509 nan 8.270 nan 0.000 0.450 97 F N 5.649 125.615 119.950 0.026 0.000 2.420 97 F HA 0.413 4.944 4.527 0.005 0.000 0.342 97 F C -0.279 175.536 175.800 0.024 0.000 1.113 97 F CA -0.384 57.598 58.000 -0.031 0.000 1.059 97 F CB 1.143 40.084 39.000 -0.100 0.000 1.128 97 F HN 0.501 nan 8.300 nan 0.000 0.475 98 Y N 0.603 120.875 120.300 -0.047 0.000 2.677 98 Y HA 0.722 5.275 4.550 0.005 0.000 0.334 98 Y C -2.312 173.515 175.900 -0.121 0.000 1.196 98 Y CA -2.182 55.866 58.100 -0.086 0.000 1.059 98 Y CB 0.986 39.441 38.460 -0.008 0.000 1.315 98 Y HN 0.317 nan 8.280 nan 0.000 0.455 99 F N 1.830 121.845 119.950 0.108 0.000 2.522 99 F HA 0.410 4.940 4.527 0.005 0.000 0.324 99 F C 0.726 176.629 175.800 0.173 0.000 1.077 99 F CA -1.106 56.907 58.000 0.022 0.000 0.944 99 F CB 1.804 40.831 39.000 0.045 0.000 1.175 99 F HN 0.655 nan 8.300 nan 0.000 0.468 100 D N 0.869 121.488 120.400 0.365 0.000 2.194 100 D HA -0.036 4.607 4.640 0.005 0.000 0.204 100 D C 0.359 176.762 176.300 0.172 0.000 0.964 100 D CA 1.290 55.450 54.000 0.267 0.000 0.846 100 D CB 0.289 41.207 40.800 0.198 0.000 0.962 100 D HN 0.434 nan 8.370 nan 0.000 0.490 101 K N -0.121 120.346 120.400 0.111 0.000 2.185 101 K HA 0.475 4.798 4.320 0.005 0.000 0.240 101 K C -0.418 176.204 176.600 0.037 0.000 0.983 101 K CA -0.473 55.838 56.287 0.040 0.000 0.873 101 K CB 1.725 34.205 32.500 -0.033 0.000 1.118 101 K HN -0.267 nan 8.250 nan 0.000 0.441 102 T N 2.137 116.706 114.554 0.025 0.000 2.842 102 T HA 0.327 4.680 4.350 0.005 0.000 0.308 102 T C -0.078 174.620 174.700 -0.005 0.000 1.041 102 T CA -0.611 61.508 62.100 0.031 0.000 0.964 102 T CB 0.395 69.290 68.868 0.046 0.000 0.972 102 T HN 0.272 nan 8.240 nan 0.000 0.460 103 M N 0.000 119.590 119.600 -0.016 0.000 2.572 103 M HA 0.000 4.483 4.480 0.005 0.000 0.227 103 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 103 M CB 0.000 32.631 32.600 0.052 0.000 1.302 103 M HN 0.000 nan 8.290 nan 0.000 0.411