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 3d5c_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 R N 0.727 121.204 120.500 -0.039 0.000 2.817 2 R HA 0.227 4.567 4.340 0.000 0.000 0.264 2 R C 0.587 176.663 176.300 -0.373 0.000 1.009 2 R CA 0.193 56.163 56.100 -0.217 0.000 1.133 2 R CB 0.942 31.062 30.300 -0.299 0.000 1.013 2 R HN 0.389 nan 8.270 nan 0.000 0.453 3 R N 1.827 122.062 120.500 -0.443 0.000 2.312 3 R HA 0.240 4.580 4.340 0.000 0.000 0.311 3 R C -1.215 174.776 176.300 -0.516 0.000 1.004 3 R CA -0.259 55.644 56.100 -0.328 0.000 0.902 3 R CB 0.625 30.838 30.300 -0.145 0.000 1.073 3 R HN 0.474 nan 8.270 nan 0.000 0.457 4 Y N 0.967 121.275 120.300 0.013 0.000 2.602 4 Y HA 0.323 4.873 4.550 -0.000 0.000 0.342 4 Y C -0.389 175.530 175.900 0.031 0.000 1.029 4 Y CA -0.964 57.152 58.100 0.028 0.000 1.080 4 Y CB 2.146 40.612 38.460 0.009 0.000 1.284 4 Y HN 0.471 nan 8.280 nan 0.000 0.485 5 E N 1.273 121.635 120.200 0.271 0.000 2.141 5 E HA 0.449 4.799 4.350 0.000 0.000 0.259 5 E C -1.460 175.278 176.600 0.230 0.000 0.883 5 E CA -0.609 55.945 56.400 0.258 0.000 0.744 5 E CB 1.915 31.928 29.700 0.522 0.000 1.150 5 E HN 0.249 nan 8.360 nan 0.000 0.420 6 V N 3.605 123.577 119.914 0.097 0.000 2.432 6 V HA 0.199 4.319 4.120 0.000 0.000 0.275 6 V C -0.308 175.941 176.094 0.258 0.000 1.043 6 V CA -0.656 61.715 62.300 0.119 0.000 0.925 6 V CB 0.933 32.767 31.823 0.018 0.000 0.985 6 V HN 0.590 nan 8.190 nan 0.000 0.466 7 N N 4.923 123.772 118.700 0.249 0.000 2.442 7 N HA 0.646 5.387 4.740 0.000 0.000 0.274 7 N C -1.042 174.581 175.510 0.189 0.000 1.002 7 N CA -0.342 52.891 53.050 0.304 0.000 0.910 7 N CB 1.719 40.390 38.487 0.307 0.000 1.244 7 N HN 0.556 nan 8.380 nan 0.000 0.492 8 I N 1.639 122.326 120.570 0.196 0.000 2.410 8 I HA 0.392 4.562 4.170 0.000 0.000 0.286 8 I C -0.674 175.484 176.117 0.068 0.000 1.009 8 I CA -1.112 60.243 61.300 0.092 0.000 1.111 8 I CB 1.716 39.734 38.000 0.030 0.000 1.262 8 I HN 0.034 nan 8.210 nan 0.000 0.443 9 V N 7.139 127.032 119.914 -0.036 0.000 2.394 9 V HA 0.442 4.562 4.120 0.000 0.000 0.282 9 V C 0.008 176.035 176.094 -0.113 0.000 1.031 9 V CA -0.417 61.768 62.300 -0.191 0.000 0.881 9 V CB 1.674 33.286 31.823 -0.352 0.000 0.982 9 V HN 0.416 nan 8.190 nan 0.000 0.451 10 L N 3.182 124.361 121.223 -0.073 0.000 2.286 10 L HA 0.534 4.874 4.340 0.000 0.000 0.265 10 L C 0.355 177.206 176.870 -0.032 0.000 1.012 10 L CA -0.648 54.161 54.840 -0.052 0.000 0.818 10 L CB 1.110 43.115 42.059 -0.090 0.000 1.337 10 L HN 0.594 nan 8.230 nan 0.000 0.438 11 N N 2.421 121.098 118.700 -0.038 0.000 2.434 11 N HA 0.029 4.769 4.740 0.000 0.000 0.268 11 N C -1.858 173.668 175.510 0.027 0.000 1.256 11 N CA -1.116 51.925 53.050 -0.015 0.000 0.914 11 N CB 0.803 39.277 38.487 -0.022 0.000 1.088 11 N HN 0.299 nan 8.380 nan 0.000 0.478 12 P HA -0.142 nan 4.420 nan 0.000 0.211 12 P C -0.361 176.993 177.300 0.091 0.000 1.179 12 P CA 1.171 64.345 63.100 0.122 0.000 0.910 12 P CB 0.000 31.745 31.700 0.074 0.000 0.785 13 N N 1.270 119.999 118.700 0.049 0.000 2.543 13 N HA 0.181 4.921 4.740 0.000 0.000 0.289 13 N C -0.039 175.482 175.510 0.019 0.000 1.223 13 N CA 0.598 53.668 53.050 0.034 0.000 1.080 13 N CB -0.855 37.645 38.487 0.023 0.000 1.450 13 N HN 0.242 nan 8.380 nan 0.000 0.501 14 L N 1.349 122.583 121.223 0.019 0.000 2.611 14 L HA 0.186 4.526 4.340 0.000 0.000 0.260 14 L C -1.193 175.671 176.870 -0.010 0.000 0.924 14 L CA -1.042 53.793 54.840 -0.008 0.000 0.901 14 L CB 1.808 43.846 42.059 -0.035 0.000 1.369 14 L HN 0.252 nan 8.230 nan 0.000 0.415 15 D N 4.052 124.444 120.400 -0.014 0.000 2.414 15 D HA -0.037 4.603 4.640 0.000 0.000 0.242 15 D C 0.757 177.041 176.300 -0.026 0.000 1.129 15 D CA -0.287 53.707 54.000 -0.010 0.000 0.885 15 D CB 1.052 41.847 40.800 -0.008 0.000 1.198 15 D HN 0.572 nan 8.370 nan 0.000 0.437 16 Q N 1.872 121.664 119.800 -0.014 0.000 2.364 16 Q HA -0.132 4.208 4.340 0.000 0.000 0.209 16 Q C 1.237 177.223 176.000 -0.023 0.000 0.977 16 Q CA 0.814 56.603 55.803 -0.022 0.000 0.885 16 Q CB -0.737 28.004 28.738 0.006 0.000 0.941 16 Q HN 0.440 nan 8.270 nan 0.000 0.464 17 S N 1.648 117.338 115.700 -0.016 0.000 2.343 17 S HA -0.128 4.342 4.470 0.000 0.000 0.219 17 S C 1.943 176.529 174.600 -0.023 0.000 1.033 17 S CA 1.367 59.558 58.200 -0.015 0.000 1.014 17 S CB -0.065 63.129 63.200 -0.010 0.000 0.915 17 S HN 0.391 nan 8.310 nan 0.000 0.435 18 Q N 0.723 120.506 119.800 -0.029 0.000 2.137 18 Q HA 0.141 4.481 4.340 0.000 0.000 0.198 18 Q C 2.299 178.266 176.000 -0.054 0.000 0.960 18 Q CA 0.501 56.282 55.803 -0.036 0.000 0.847 18 Q CB -0.724 27.993 28.738 -0.034 0.000 0.915 18 Q HN 0.475 nan 8.270 nan 0.000 0.448 19 L N 0.675 121.854 121.223 -0.074 0.000 2.043 19 L HA -0.241 4.099 4.340 0.000 0.000 0.212 19 L C 2.228 179.043 176.870 -0.092 0.000 1.075 19 L CA 1.622 56.389 54.840 -0.122 0.000 0.752 19 L CB -0.377 41.578 42.059 -0.174 0.000 0.891 19 L HN 0.182 nan 8.230 nan 0.000 0.432 20 A N -0.328 122.458 122.820 -0.056 0.000 1.908 20 A HA -0.210 4.110 4.320 0.000 0.000 0.218 20 A C 2.119 179.688 177.584 -0.025 0.000 1.181 20 A CA 1.651 53.670 52.037 -0.030 0.000 0.627 20 A CB -0.729 18.262 19.000 -0.015 0.000 0.818 20 A HN 0.429 nan 8.150 nan 0.000 0.445 21 L N 0.000 121.206 121.223 -0.029 0.000 2.017 21 L HA -0.158 4.182 4.340 0.000 0.000 0.208 21 L C 2.569 179.421 176.870 -0.031 0.000 1.073 21 L CA 1.848 56.673 54.840 -0.025 0.000 0.745 21 L CB -1.565 40.479 42.059 -0.025 0.000 0.894 21 L HN 0.461 nan 8.230 nan 0.000 0.432 22 E N 0.154 120.327 120.200 -0.046 0.000 2.118 22 E HA -0.209 4.141 4.350 0.000 0.000 0.195 22 E C 2.089 178.662 176.600 -0.044 0.000 0.992 22 E CA 0.901 57.269 56.400 -0.053 0.000 0.804 22 E CB -0.097 29.556 29.700 -0.077 0.000 0.741 22 E HN 0.524 nan 8.360 nan 0.000 0.458 23 K N 0.751 121.133 120.400 -0.031 0.000 2.001 23 K HA -0.147 4.173 4.320 0.000 0.000 0.208 23 K C 2.238 178.847 176.600 0.015 0.000 1.048 23 K CA 1.102 57.396 56.287 0.011 0.000 0.932 23 K CB -0.183 32.337 32.500 0.033 0.000 0.715 23 K HN 0.112 nan 8.250 nan 0.000 0.437 24 E N 0.765 120.968 120.200 0.006 0.000 2.204 24 E HA -0.177 4.173 4.350 0.000 0.000 0.195 24 E C 1.935 178.529 176.600 -0.010 0.000 0.990 24 E CA 0.548 56.951 56.400 0.005 0.000 0.821 24 E CB 0.180 29.881 29.700 0.001 0.000 0.750 24 E HN 0.136 nan 8.360 nan 0.000 0.477 25 I N 1.079 121.636 120.570 -0.021 0.000 2.142 25 I HA -0.285 3.885 4.170 0.000 0.000 0.240 25 I C 2.357 178.449 176.117 -0.043 0.000 1.078 25 I CA 1.231 62.513 61.300 -0.031 0.000 1.343 25 I CB -0.897 37.081 38.000 -0.035 0.000 1.046 25 I HN 0.262 nan 8.210 nan 0.000 0.405 26 I N 0.378 120.910 120.570 -0.063 0.000 2.163 26 I HA -0.339 3.831 4.170 0.000 0.000 0.243 26 I C 2.738 178.790 176.117 -0.109 0.000 1.085 26 I CA 1.255 62.480 61.300 -0.125 0.000 1.347 26 I CB -0.455 37.425 38.000 -0.200 0.000 1.044 26 I HN 0.328 nan 8.210 nan 0.000 0.408 27 Q N 0.819 120.594 119.800 -0.041 0.000 2.002 27 Q HA -0.224 4.116 4.340 0.000 0.000 0.204 27 Q C 2.311 178.308 176.000 -0.003 0.000 0.988 27 Q CA 1.710 57.517 55.803 0.007 0.000 0.843 27 Q CB -0.646 28.120 28.738 0.047 0.000 0.908 27 Q HN 0.522 nan 8.270 nan 0.000 0.420 28 R N 0.488 120.983 120.500 -0.008 0.000 2.139 28 R HA -0.147 4.193 4.340 0.000 0.000 0.243 28 R C 2.291 178.581 176.300 -0.016 0.000 1.145 28 R CA 1.126 57.218 56.100 -0.014 0.000 0.976 28 R CB -0.485 29.803 30.300 -0.021 0.000 0.866 28 R HN 0.283 nan 8.270 nan 0.000 0.449 29 A N 1.664 124.478 122.820 -0.009 0.000 1.834 29 A HA -0.173 4.147 4.320 0.000 0.000 0.216 29 A C 2.205 179.844 177.584 0.091 0.000 1.203 29 A CA 1.392 53.448 52.037 0.031 0.000 0.621 29 A CB -0.828 18.182 19.000 0.016 0.000 0.841 29 A HN 0.199 nan 8.150 nan 0.000 0.446 30 L N -0.406 120.846 121.223 0.048 0.000 2.051 30 L HA -0.298 4.042 4.340 0.000 0.000 0.214 30 L C 2.679 179.599 176.870 0.083 0.000 1.076 30 L CA 2.220 57.100 54.840 0.067 0.000 0.758 30 L CB -0.967 41.097 42.059 0.008 0.000 0.890 30 L HN 0.705 nan 8.230 nan 0.000 0.433 31 E N 1.216 121.439 120.200 0.039 0.000 2.085 31 E HA -0.260 4.090 4.350 0.000 0.000 0.194 31 E C 1.739 178.333 176.600 -0.009 0.000 0.994 31 E CA 1.772 58.184 56.400 0.018 0.000 0.801 31 E CB -0.190 29.513 29.700 0.004 0.000 0.743 31 E HN 0.637 nan 8.360 nan 0.000 0.453 32 N N -1.481 117.188 118.700 -0.052 0.000 2.520 32 N HA -0.107 4.633 4.740 0.000 0.000 0.185 32 N C 0.894 176.216 175.510 -0.314 0.000 1.068 32 N CA 0.694 53.631 53.050 -0.189 0.000 0.911 32 N CB 0.086 38.413 38.487 -0.266 0.000 0.961 32 N HN 0.282 nan 8.380 nan 0.000 0.446 33 Y N -1.232 119.056 120.300 -0.019 0.000 2.576 33 Y HA 0.306 4.856 4.550 -0.000 0.000 0.282 33 Y C 1.591 177.487 175.900 -0.007 0.000 1.139 33 Y CA 0.274 58.364 58.100 -0.017 0.000 1.265 33 Y CB 1.010 39.455 38.460 -0.026 0.000 1.376 33 Y HN -0.022 nan 8.280 nan 0.000 0.511 34 G N -0.088 108.808 108.800 0.159 0.000 2.334 34 G HA2 0.132 4.092 3.960 0.000 0.000 0.222 34 G HA3 0.132 4.092 3.960 0.000 0.000 0.222 34 G C -0.661 174.289 174.900 0.083 0.000 1.077 34 G CA -0.335 44.821 45.100 0.094 0.000 0.861 34 G HN 0.421 nan 8.290 nan 0.000 0.508 35 A N 1.131 124.000 122.820 0.082 0.000 2.910 35 A HA 0.670 4.990 4.320 0.000 0.000 0.316 35 A C 0.827 178.442 177.584 0.051 0.000 1.493 35 A CA -0.447 51.629 52.037 0.065 0.000 1.150 35 A CB 0.005 19.035 19.000 0.050 0.000 1.159 35 A HN 0.434 nan 8.150 nan 0.000 0.526 36 R N 2.291 122.817 120.500 0.044 0.000 2.446 36 R HA 0.168 4.508 4.340 0.000 0.000 0.325 36 R C -0.649 175.665 176.300 0.023 0.000 0.997 36 R CA 0.121 56.239 56.100 0.031 0.000 1.010 36 R CB 0.078 30.392 30.300 0.024 0.000 0.946 36 R HN 0.413 nan 8.270 nan 0.000 0.422 37 V N 5.899 125.828 119.914 0.026 0.000 2.470 37 V HA 0.004 4.124 4.120 0.000 0.000 0.276 37 V C 1.137 177.215 176.094 -0.025 0.000 1.040 37 V CA 0.161 62.468 62.300 0.012 0.000 1.008 37 V CB 1.200 33.058 31.823 0.057 0.000 0.990 37 V HN 0.857 nan 8.190 nan 0.000 0.477 38 E N 3.388 123.549 120.200 -0.065 0.000 2.041 38 E HA 0.163 4.513 4.350 0.000 0.000 0.202 38 E C 0.353 176.902 176.600 -0.085 0.000 0.945 38 E CA 0.218 56.579 56.400 -0.064 0.000 0.878 38 E CB 0.289 29.951 29.700 -0.063 0.000 0.886 38 E HN 0.556 nan 8.360 nan 0.000 0.487 39 K N 0.588 120.901 120.400 -0.145 0.000 2.139 39 K HA 0.556 4.876 4.320 0.000 0.000 0.243 39 K C -1.102 175.340 176.600 -0.264 0.000 0.983 39 K CA -0.552 55.666 56.287 -0.115 0.000 0.890 39 K CB 2.436 34.961 32.500 0.043 0.000 1.090 39 K HN -0.003 nan 8.250 nan 0.000 0.445 40 V N 0.910 120.753 119.914 -0.117 0.000 3.000 40 V HA 0.300 4.420 4.120 0.000 0.000 0.300 40 V C -2.110 174.010 176.094 0.043 0.000 1.251 40 V CA -0.451 61.739 62.300 -0.184 0.000 0.972 40 V CB 2.196 33.765 31.823 -0.424 0.000 1.065 40 V HN 0.827 nan 8.190 nan 0.000 0.431 41 E N 3.884 124.175 120.200 0.153 0.000 2.302 41 E HA 0.317 4.667 4.350 0.000 0.000 0.263 41 E C -1.275 175.403 176.600 0.131 0.000 0.897 41 E CA -0.345 56.146 56.400 0.152 0.000 0.809 41 E CB 2.204 32.020 29.700 0.194 0.000 1.270 41 E HN 0.742 nan 8.360 nan 0.000 0.410 42 E N 3.753 124.008 120.200 0.092 0.000 1.941 42 E HA 0.052 4.402 4.350 0.000 0.000 0.275 42 E C 0.466 177.104 176.600 0.062 0.000 1.113 42 E CA -0.199 56.282 56.400 0.134 0.000 0.878 42 E CB 0.519 30.320 29.700 0.169 0.000 1.070 42 E HN 0.410 nan 8.360 nan 0.000 0.399 43 L N 4.681 125.934 121.223 0.051 0.000 2.376 43 L HA 0.135 4.475 4.340 0.000 0.000 0.219 43 L C 0.998 177.771 176.870 -0.163 0.000 1.133 43 L CA 1.944 56.763 54.840 -0.034 0.000 0.816 43 L CB -0.658 41.392 42.059 -0.013 0.000 0.933 43 L HN 0.805 nan 8.230 nan 0.000 0.449 44 G N -0.750 107.794 108.800 -0.426 0.000 2.528 44 G HA2 -0.303 3.657 3.960 0.000 0.000 0.262 44 G HA3 -0.303 3.657 3.960 0.000 0.000 0.262 44 G C -0.393 174.019 174.900 -0.814 0.000 1.200 44 G CA 0.010 44.505 45.100 -1.008 0.000 0.951 44 G HN 0.251 nan 8.290 nan 0.000 0.566 45 L N 1.261 122.239 121.223 -0.409 0.000 2.350 45 L HA 0.753 5.093 4.340 0.000 0.000 0.275 45 L C 1.110 177.983 176.870 0.006 0.000 1.099 45 L CA 0.272 55.046 54.840 -0.110 0.000 0.808 45 L CB 1.330 43.381 42.059 -0.013 0.000 1.149 45 L HN 0.676 nan 8.230 nan 0.000 0.442 46 R N 1.760 122.339 120.500 0.131 0.000 2.707 46 R HA 0.440 4.780 4.340 0.000 0.000 0.272 46 R C -0.962 175.404 176.300 0.109 0.000 1.011 46 R CA -1.017 55.140 56.100 0.095 0.000 0.893 46 R CB 2.189 32.497 30.300 0.014 0.000 1.233 46 R HN 0.499 nan 8.270 nan 0.000 0.464 47 R N 2.988 123.508 120.500 0.034 0.000 2.296 47 R HA 0.155 4.495 4.340 0.000 0.000 0.327 47 R C 0.041 176.344 176.300 0.006 0.000 1.137 47 R CA -0.499 55.614 56.100 0.021 0.000 1.020 47 R CB -0.029 30.272 30.300 0.002 0.000 1.110 47 R HN 0.219 nan 8.270 nan 0.000 0.499 48 L N 0.344 121.576 121.223 0.015 0.000 2.475 48 L HA 0.385 4.725 4.340 0.000 0.000 0.250 48 L C 1.424 178.245 176.870 -0.081 0.000 1.224 48 L CA 0.019 54.834 54.840 -0.042 0.000 0.821 48 L CB -0.022 41.986 42.059 -0.085 0.000 1.141 48 L HN 0.359 nan 8.230 nan 0.000 0.494 49 A N 0.206 122.963 122.820 -0.105 0.000 1.823 49 A HA 0.052 4.372 4.320 0.000 0.000 0.214 49 A C 0.685 178.274 177.584 0.008 0.000 1.225 49 A CA 1.183 53.212 52.037 -0.013 0.000 0.604 49 A CB -1.191 17.858 19.000 0.083 0.000 0.878 49 A HN 0.825 nan 8.150 nan 0.000 0.450 50 Y N 0.180 120.503 120.300 0.038 0.000 2.336 50 Y HA 0.565 5.115 4.550 0.000 0.000 0.335 50 Y C -2.612 173.309 175.900 0.035 0.000 1.046 50 Y CA -4.086 54.033 58.100 0.032 0.000 1.198 50 Y CB -0.349 38.127 38.460 0.028 0.000 1.182 50 Y HN 0.112 nan 8.280 nan 0.000 0.502 51 P HA 0.034 nan 4.420 nan 0.000 0.260 51 P C -0.292 177.057 177.300 0.082 0.000 1.207 51 P CA 0.529 63.653 63.100 0.039 0.000 0.780 51 P CB 0.528 32.262 31.700 0.058 0.000 0.789 52 I N 2.929 123.502 120.570 0.005 0.000 2.379 52 I HA 0.158 4.328 4.170 0.000 0.000 0.290 52 I C 0.944 177.083 176.117 0.037 0.000 1.063 52 I CA -0.083 61.248 61.300 0.052 0.000 1.351 52 I CB 0.192 38.187 38.000 -0.009 0.000 1.410 52 I HN 0.498 nan 8.210 nan 0.000 0.505 53 A N 6.340 129.193 122.820 0.055 0.000 2.739 53 A HA -0.224 4.096 4.320 0.000 0.000 0.296 53 A C 1.086 178.686 177.584 0.027 0.000 1.488 53 A CA 0.767 52.824 52.037 0.034 0.000 0.746 53 A CB -1.330 17.682 19.000 0.019 0.000 1.047 53 A HN 0.834 nan 8.150 nan 0.000 0.477 54 K N -1.765 118.657 120.400 0.036 0.000 3.349 54 K HA -0.211 4.109 4.320 0.000 0.000 0.310 54 K C -0.329 176.284 176.600 0.022 0.000 1.267 54 K CA 1.593 57.898 56.287 0.029 0.000 0.920 54 K CB -1.852 30.662 32.500 0.023 0.000 1.240 54 K HN 0.989 nan 8.250 nan 0.000 0.453 55 D N 0.686 121.096 120.400 0.016 0.000 2.453 55 D HA 0.204 4.844 4.640 0.000 0.000 0.238 55 D C -1.554 174.744 176.300 -0.003 0.000 1.088 55 D CA -2.002 52.003 54.000 0.007 0.000 0.854 55 D CB 1.344 42.145 40.800 0.002 0.000 1.076 55 D HN -0.124 nan 8.370 nan 0.000 0.533 56 P HA -0.105 nan 4.420 nan 0.000 0.231 56 P C 0.275 177.573 177.300 -0.005 0.000 1.158 56 P CA 0.828 63.925 63.100 -0.005 0.000 0.763 56 P CB 0.844 32.548 31.700 0.006 0.000 0.805 57 Q N -0.544 119.258 119.800 0.004 0.000 2.838 57 Q HA 0.669 5.009 4.340 0.000 0.000 0.189 57 Q C 0.169 176.177 176.000 0.014 0.000 1.029 57 Q CA -0.742 55.076 55.803 0.025 0.000 0.919 57 Q CB 1.107 29.865 28.738 0.033 0.000 2.121 57 Q HN 0.020 nan 8.270 nan 0.000 0.455 58 G N -0.461 108.355 108.800 0.027 0.000 2.368 58 G HA2 0.163 4.123 3.960 0.000 0.000 0.301 58 G HA3 0.163 4.123 3.960 0.000 0.000 0.301 58 G C -2.414 172.429 174.900 -0.095 0.000 1.640 58 G CA -0.805 44.244 45.100 -0.086 0.000 0.941 58 G HN 0.363 nan 8.290 nan 0.000 0.695 59 Y N 0.250 120.386 120.300 -0.273 0.000 2.334 59 Y HA 0.764 5.314 4.550 0.000 0.000 0.328 59 Y C -0.467 175.214 175.900 -0.365 0.000 1.130 59 Y CA -0.434 57.576 58.100 -0.150 0.000 1.163 59 Y CB 1.310 39.731 38.460 -0.064 0.000 1.207 59 Y HN 0.413 nan 8.280 nan 0.000 0.471 60 F N 5.344 125.325 119.950 0.052 0.000 2.529 60 F HA 0.594 5.121 4.527 0.000 0.000 0.320 60 F C -1.356 174.574 175.800 0.217 0.000 1.118 60 F CA -0.739 57.334 58.000 0.121 0.000 0.915 60 F CB 1.369 40.377 39.000 0.014 0.000 1.161 60 F HN 0.170 nan 8.300 nan 0.000 0.445 61 L N 2.054 123.546 121.223 0.449 0.000 2.350 61 L HA 0.598 4.938 4.340 0.000 0.000 0.260 61 L C -1.664 175.529 176.870 0.539 0.000 1.015 61 L CA -0.767 54.351 54.840 0.463 0.000 0.821 61 L CB 2.090 44.492 42.059 0.570 0.000 1.370 61 L HN 0.675 nan 8.230 nan 0.000 0.416 62 W N 1.716 123.136 121.300 0.200 0.000 3.211 62 W HA 0.581 5.241 4.660 0.000 0.000 0.335 62 W C -2.020 174.537 176.519 0.062 0.000 1.113 62 W CA -0.780 56.682 57.345 0.196 0.000 1.235 62 W CB 1.198 30.717 29.460 0.099 0.000 1.365 62 W HN 0.336 nan 8.180 nan 0.000 0.476 63 Y N 5.254 125.232 120.300 -0.538 0.000 2.646 63 Y HA 0.206 4.756 4.550 0.000 0.000 0.334 63 Y C 0.414 175.888 175.900 -0.710 0.000 1.004 63 Y CA -0.990 56.791 58.100 -0.532 0.000 1.301 63 Y CB 1.295 39.628 38.460 -0.211 0.000 1.093 63 Y HN 0.366 nan 8.280 nan 0.000 0.530 64 Q N 3.845 123.050 119.800 -0.991 0.000 2.286 64 Q HA 0.454 4.795 4.340 0.000 0.000 0.267 64 Q C -0.766 175.093 176.000 -0.234 0.000 1.028 64 Q CA -0.349 55.096 55.803 -0.596 0.000 0.901 64 Q CB 0.805 29.161 28.738 -0.637 0.000 1.183 64 Q HN 0.596 nan 8.270 nan 0.000 0.392 65 V N 0.759 120.625 119.914 -0.080 0.000 3.130 65 V HA 0.552 4.672 4.120 0.000 0.000 0.310 65 V C -1.012 175.099 176.094 0.029 0.000 1.158 65 V CA -0.952 61.345 62.300 -0.006 0.000 1.029 65 V CB 2.247 34.093 31.823 0.038 0.000 1.057 65 V HN 0.838 nan 8.190 nan 0.000 0.436 66 E N 3.192 123.410 120.200 0.032 0.000 2.546 66 E HA 0.487 4.837 4.350 0.000 0.000 0.227 66 E C -0.484 176.156 176.600 0.068 0.000 1.009 66 E CA -0.272 56.146 56.400 0.030 0.000 0.813 66 E CB 1.322 31.027 29.700 0.007 0.000 1.269 66 E HN 0.846 nan 8.360 nan 0.000 0.432 67 M N -0.405 119.278 119.600 0.138 0.000 2.705 67 M HA 0.667 5.147 4.480 0.000 0.000 0.311 67 M C -2.608 173.793 176.300 0.169 0.000 1.214 67 M CA -2.423 52.960 55.300 0.139 0.000 0.920 67 M CB 1.424 34.099 32.600 0.125 0.000 1.687 67 M HN -0.160 nan 8.290 nan 0.000 0.481 68 P HA -0.063 nan 4.420 nan 0.000 0.264 68 P C -0.075 177.308 177.300 0.138 0.000 1.183 68 P CA 0.352 63.513 63.100 0.102 0.000 0.763 68 P CB 0.227 31.969 31.700 0.070 0.000 0.807 69 E N 3.447 123.738 120.200 0.153 0.000 2.268 69 E HA -0.199 4.151 4.350 0.000 0.000 0.195 69 E C 0.618 177.260 176.600 0.071 0.000 0.995 69 E CA 1.443 57.964 56.400 0.202 0.000 0.836 69 E CB -0.645 29.156 29.700 0.167 0.000 0.763 69 E HN 0.477 nan 8.360 nan 0.000 0.491 70 D N 1.470 121.889 120.400 0.032 0.000 2.183 70 D HA -0.116 4.524 4.640 0.000 0.000 0.205 70 D C 1.789 178.054 176.300 -0.058 0.000 0.962 70 D CA 0.477 54.474 54.000 -0.005 0.000 0.849 70 D CB -0.674 40.133 40.800 0.011 0.000 0.978 70 D HN 0.193 nan 8.370 nan 0.000 0.488 71 R N 0.747 121.203 120.500 -0.073 0.000 2.323 71 R HA 0.096 4.436 4.340 0.000 0.000 0.198 71 R C 2.243 178.351 176.300 -0.319 0.000 0.988 71 R CA 0.148 56.140 56.100 -0.180 0.000 1.041 71 R CB -0.213 30.014 30.300 -0.122 0.000 0.926 71 R HN 0.104 nan 8.270 nan 0.000 0.476 72 V N 2.088 121.844 119.914 -0.265 0.000 2.215 72 V HA -0.388 3.732 4.120 0.000 0.000 0.249 72 V C 1.671 177.561 176.094 -0.341 0.000 1.054 72 V CA 2.245 64.318 62.300 -0.378 0.000 1.012 72 V CB -0.302 31.212 31.823 -0.515 0.000 0.639 72 V HN 0.369 nan 8.190 nan 0.000 0.448 73 N N 0.281 118.827 118.700 -0.256 0.000 2.036 73 N HA -0.192 4.548 4.740 0.000 0.000 0.195 73 N C 1.549 176.930 175.510 -0.216 0.000 1.037 73 N CA 2.096 55.027 53.050 -0.197 0.000 0.855 73 N CB -0.875 37.533 38.487 -0.131 0.000 1.033 73 N HN 0.634 nan 8.380 nan 0.000 0.423 74 D N 1.178 121.425 120.400 -0.255 0.000 2.116 74 D HA -0.168 4.472 4.640 0.000 0.000 0.193 74 D C 2.140 178.201 176.300 -0.398 0.000 0.998 74 D CA 0.462 54.294 54.000 -0.280 0.000 0.836 74 D CB -0.586 40.035 40.800 -0.299 0.000 0.951 74 D HN 0.242 nan 8.370 nan 0.000 0.449 75 L N 0.400 121.231 121.223 -0.654 0.000 2.012 75 L HA -0.232 4.108 4.340 0.000 0.000 0.210 75 L C 2.224 178.959 176.870 -0.225 0.000 1.073 75 L CA 1.902 56.424 54.840 -0.530 0.000 0.748 75 L CB -0.247 41.528 42.059 -0.474 0.000 0.891 75 L HN 0.004 nan 8.230 nan 0.000 0.431 76 A N -0.106 122.585 122.820 -0.214 0.000 1.902 76 A HA -0.283 4.037 4.320 0.000 0.000 0.217 76 A C 2.424 179.950 177.584 -0.095 0.000 1.181 76 A CA 1.854 53.809 52.037 -0.138 0.000 0.623 76 A CB -0.732 18.188 19.000 -0.133 0.000 0.818 76 A HN 0.551 nan 8.150 nan 0.000 0.443 77 R N -0.465 119.976 120.500 -0.099 0.000 2.096 77 R HA -0.237 4.103 4.340 0.000 0.000 0.240 77 R C 1.993 178.276 176.300 -0.027 0.000 1.139 77 R CA 2.071 58.138 56.100 -0.056 0.000 0.952 77 R CB -0.270 30.000 30.300 -0.051 0.000 0.854 77 R HN 0.497 nan 8.270 nan 0.000 0.436 78 E N 0.331 120.526 120.200 -0.008 0.000 2.110 78 E HA -0.144 4.206 4.350 0.000 0.000 0.193 78 E C 1.912 178.507 176.600 -0.009 0.000 0.988 78 E CA 1.184 57.598 56.400 0.023 0.000 0.804 78 E CB -0.090 29.668 29.700 0.097 0.000 0.745 78 E HN 0.383 nan 8.360 nan 0.000 0.458 79 L N 0.267 121.470 121.223 -0.033 0.000 2.056 79 L HA -0.135 4.205 4.340 0.000 0.000 0.207 79 L C 2.337 179.184 176.870 -0.039 0.000 1.078 79 L CA 0.942 55.753 54.840 -0.049 0.000 0.749 79 L CB -0.545 41.471 42.059 -0.072 0.000 0.901 79 L HN 0.081 nan 8.230 nan 0.000 0.433 80 R N 0.758 121.237 120.500 -0.034 0.000 2.096 80 R HA -0.157 4.183 4.340 0.000 0.000 0.240 80 R C 2.172 178.459 176.300 -0.020 0.000 1.139 80 R CA 1.497 57.582 56.100 -0.025 0.000 0.952 80 R CB -1.056 29.230 30.300 -0.024 0.000 0.854 80 R HN 0.381 nan 8.270 nan 0.000 0.436 81 I N 1.342 121.902 120.570 -0.018 0.000 2.093 81 I HA -0.307 3.863 4.170 0.000 0.000 0.239 81 I C 0.814 176.921 176.117 -0.016 0.000 1.026 81 I CA 1.345 62.637 61.300 -0.014 0.000 1.295 81 I CB -0.502 37.492 38.000 -0.009 0.000 1.007 81 I HN 0.057 nan 8.210 nan 0.000 0.401 82 R N 2.368 122.855 120.500 -0.021 0.000 2.523 82 R HA -0.092 4.248 4.340 0.000 0.000 0.281 82 R C 0.640 176.926 176.300 -0.023 0.000 0.969 82 R CA 0.546 56.632 56.100 -0.024 0.000 1.093 82 R CB -0.336 29.945 30.300 -0.032 0.000 0.917 82 R HN 0.483 nan 8.270 nan 0.000 0.408 83 D N 1.218 121.606 120.400 -0.021 0.000 2.183 83 D HA -0.094 4.546 4.640 0.000 0.000 0.205 83 D C 0.820 177.107 176.300 -0.022 0.000 0.962 83 D CA 0.465 54.455 54.000 -0.018 0.000 0.849 83 D CB -0.155 40.636 40.800 -0.014 0.000 0.978 83 D HN 0.349 nan 8.370 nan 0.000 0.488 84 N N 0.375 119.058 118.700 -0.028 0.000 2.348 84 N HA -0.071 4.669 4.740 0.000 0.000 0.185 84 N C -0.062 175.424 175.510 -0.041 0.000 1.019 84 N CA 0.416 53.445 53.050 -0.036 0.000 0.880 84 N CB 0.118 38.578 38.487 -0.045 0.000 0.965 84 N HN 0.152 nan 8.380 nan 0.000 0.437 85 V N 3.548 123.439 119.914 -0.038 0.000 2.356 85 V HA 0.113 4.233 4.120 0.000 0.000 0.258 85 V C 1.444 177.520 176.094 -0.031 0.000 1.065 85 V CA -0.278 61.999 62.300 -0.039 0.000 0.935 85 V CB 0.898 32.698 31.823 -0.038 0.000 1.061 85 V HN 0.114 nan 8.190 nan 0.000 0.484 86 R N 3.716 124.193 120.500 -0.038 0.000 2.061 86 R HA 0.099 4.439 4.340 0.000 0.000 0.230 86 R C 0.487 176.781 176.300 -0.011 0.000 1.140 86 R CA 1.034 57.117 56.100 -0.027 0.000 0.940 86 R CB 0.038 30.310 30.300 -0.047 0.000 0.839 86 R HN 0.485 nan 8.270 nan 0.000 0.429 87 R N 1.271 121.761 120.500 -0.018 0.000 2.521 87 R HA 0.328 4.668 4.340 0.000 0.000 0.295 87 R C -0.886 175.423 176.300 0.015 0.000 1.183 87 R CA -0.357 55.750 56.100 0.011 0.000 0.957 87 R CB 2.231 32.555 30.300 0.040 0.000 1.171 87 R HN -0.104 nan 8.270 nan 0.000 0.494 88 V N 3.632 123.552 119.914 0.009 0.000 2.881 88 V HA 0.425 4.545 4.120 0.000 0.000 0.303 88 V C 0.499 176.610 176.094 0.029 0.000 1.070 88 V CA -0.189 62.116 62.300 0.008 0.000 1.074 88 V CB 1.275 33.087 31.823 -0.018 0.000 1.012 88 V HN 0.651 nan 8.190 nan 0.000 0.482 89 M N 3.990 123.615 119.600 0.042 0.000 2.323 89 M HA 0.456 4.936 4.480 0.000 0.000 0.278 89 M C -2.082 174.260 176.300 0.070 0.000 1.069 89 M CA -0.171 55.166 55.300 0.061 0.000 0.950 89 M CB 1.852 34.511 32.600 0.098 0.000 1.879 89 M HN 0.457 nan 8.290 nan 0.000 0.491 90 V N 4.647 124.587 119.914 0.044 0.000 2.680 90 V HA 0.867 4.987 4.120 0.000 0.000 0.309 90 V C -0.731 175.417 176.094 0.090 0.000 1.052 90 V CA -0.706 61.621 62.300 0.046 0.000 0.908 90 V CB 2.264 34.048 31.823 -0.064 0.000 1.001 90 V HN 0.673 nan 8.190 nan 0.000 0.431 91 V N 3.279 123.294 119.914 0.168 0.000 2.808 91 V HA 0.405 4.525 4.120 0.000 0.000 0.308 91 V C -0.163 176.101 176.094 0.282 0.000 1.099 91 V CA -1.147 61.269 62.300 0.193 0.000 0.920 91 V CB 2.192 34.117 31.823 0.169 0.000 1.014 91 V HN 0.901 nan 8.190 nan 0.000 0.425 92 K N 2.608 123.166 120.400 0.263 0.000 2.447 92 K HA 0.215 4.535 4.320 0.000 0.000 0.281 92 K C 0.112 176.764 176.600 0.087 0.000 1.031 92 K CA 0.074 56.468 56.287 0.178 0.000 1.019 92 K CB 0.447 33.016 32.500 0.115 0.000 0.918 92 K HN 0.733 nan 8.250 nan 0.000 0.476 93 S N 3.863 119.577 115.700 0.023 0.000 2.531 93 S HA 0.087 4.557 4.470 0.000 0.000 0.279 93 S C -0.886 173.733 174.600 0.032 0.000 1.305 93 S CA -0.645 57.589 58.200 0.057 0.000 1.058 93 S CB 1.030 64.259 63.200 0.049 0.000 0.899 93 S HN 0.514 nan 8.310 nan 0.000 0.493 94 Q N 1.272 121.107 119.800 0.058 0.000 2.397 94 Q HA 0.398 4.738 4.340 0.000 0.000 0.275 94 Q C -0.839 175.201 176.000 0.067 0.000 1.090 94 Q CA -0.701 55.131 55.803 0.049 0.000 0.809 94 Q CB 1.171 29.934 28.738 0.042 0.000 1.362 94 Q HN 0.547 nan 8.270 nan 0.000 0.431 95 E N 2.548 122.788 120.200 0.066 0.000 2.415 95 E HA 0.092 4.442 4.350 0.000 0.000 0.263 95 E C -1.919 174.743 176.600 0.103 0.000 0.995 95 E CA -1.283 55.163 56.400 0.075 0.000 0.915 95 E CB 0.029 29.770 29.700 0.067 0.000 0.951 95 E HN 0.363 nan 8.360 nan 0.000 0.449 96 P HA -0.114 nan 4.420 nan 0.000 0.263 96 P C -0.988 176.396 177.300 0.140 0.000 1.175 96 P CA 0.544 63.698 63.100 0.091 0.000 0.761 96 P CB 0.202 31.925 31.700 0.039 0.000 0.794 97 F N 4.480 124.428 119.950 -0.003 0.000 2.325 97 F HA 0.314 4.841 4.527 0.000 0.000 0.369 97 F C -0.217 175.579 175.800 -0.007 0.000 1.095 97 F CA -1.340 56.658 58.000 -0.003 0.000 1.082 97 F CB 0.267 39.267 39.000 -0.001 0.000 1.289 97 F HN 0.056 nan 8.300 nan 0.000 0.462 98 L N 4.050 125.102 121.223 -0.285 0.000 2.426 98 L HA 0.718 5.058 4.340 0.000 0.000 0.271 98 L C -0.260 176.487 176.870 -0.206 0.000 1.169 98 L CA -0.376 54.350 54.840 -0.191 0.000 0.836 98 L CB 0.033 41.986 42.059 -0.177 0.000 1.112 98 L HN 0.560 nan 8.230 nan 0.000 0.465 99 A N 3.162 125.940 122.820 -0.070 0.000 2.318 99 A HA 0.527 4.847 4.320 0.000 0.000 0.317 99 A C 0.189 177.753 177.584 -0.034 0.000 1.159 99 A CA -0.456 51.566 52.037 -0.026 0.000 0.799 99 A CB 0.080 19.103 19.000 0.039 0.000 1.194 99 A HN 1.029 nan 8.150 nan 0.000 0.479 100 N N 0.545 119.223 118.700 -0.036 0.000 2.573 100 N HA -0.122 4.618 4.740 0.000 0.000 0.275 100 N C 0.398 175.882 175.510 -0.043 0.000 1.208 100 N CA -0.005 53.026 53.050 -0.031 0.000 0.688 100 N CB -0.437 38.039 38.487 -0.017 0.000 0.882 100 N HN 1.308 nan 8.380 nan 0.000 0.548 101 A N 0.000 122.785 122.820 -0.058 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 52.001 52.037 -0.059 0.000 0.836 101 A CB 0.000 18.958 19.000 -0.070 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486