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 2q73_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLSELQSHI KEFDYAPEQS EHYFFKLIEE VGELSESIRK GKSGQPTLDE DATA SEQUENCE LKGSVAEELY DVLYYVCALA NIHGVNLEKT HELKEVLNKV 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 0.000 176.268 176.300 -0.053 0.000 1.140 1 M CA 0.000 55.268 55.300 -0.053 0.000 0.988 1 M CB 0.000 32.574 32.600 -0.044 0.000 1.302 2 K N 2.120 122.479 120.400 -0.068 0.000 2.295 2 K HA 0.288 4.607 4.320 -0.001 0.000 0.270 2 K C 0.816 177.372 176.600 -0.073 0.000 1.011 2 K CA -0.332 55.920 56.287 -0.057 0.000 0.953 2 K CB 0.795 33.264 32.500 -0.051 0.000 0.956 2 K HN 0.765 nan 8.250 nan 0.000 0.477 3 L N 3.121 124.310 121.223 -0.057 0.000 2.012 3 L HA -0.234 4.106 4.340 -0.001 0.000 0.210 3 L C 2.040 178.869 176.870 -0.069 0.000 1.073 3 L CA 2.376 57.178 54.840 -0.064 0.000 0.748 3 L CB -0.787 41.236 42.059 -0.061 0.000 0.891 3 L HN 0.895 nan 8.230 nan 0.000 0.431 4 S N -1.486 114.181 115.700 -0.054 0.000 2.382 4 S HA -0.214 4.256 4.470 -0.001 0.000 0.228 4 S C 1.794 176.346 174.600 -0.080 0.000 1.027 4 S CA 1.266 59.434 58.200 -0.053 0.000 0.991 4 S CB -0.733 62.448 63.200 -0.032 0.000 0.823 4 S HN 0.641 nan 8.310 nan 0.000 0.469 5 E N 0.920 121.049 120.200 -0.119 0.000 2.047 5 E HA -0.056 4.294 4.350 -0.001 0.000 0.191 5 E C 2.062 178.455 176.600 -0.345 0.000 0.987 5 E CA 1.103 57.363 56.400 -0.233 0.000 0.799 5 E CB -0.333 29.203 29.700 -0.273 0.000 0.752 5 E HN 0.405 nan 8.360 nan 0.000 0.449 6 L N 1.449 122.533 121.223 -0.232 0.000 2.042 6 L HA -0.247 4.093 4.340 -0.001 0.000 0.210 6 L C 2.325 179.142 176.870 -0.088 0.000 1.076 6 L CA 1.873 56.624 54.840 -0.149 0.000 0.749 6 L CB -0.452 41.559 42.059 -0.081 0.000 0.893 6 L HN 0.100 nan 8.230 nan 0.000 0.432 7 Q N -1.384 118.360 119.800 -0.092 0.000 2.084 7 Q HA -0.221 4.119 4.340 -0.001 0.000 0.202 7 Q C 2.404 178.372 176.000 -0.054 0.000 0.978 7 Q CA 1.909 57.660 55.803 -0.086 0.000 0.844 7 Q CB -0.140 28.551 28.738 -0.078 0.000 0.898 7 Q HN 0.647 nan 8.270 nan 0.000 0.426 8 S N -0.784 114.901 115.700 -0.025 0.000 2.368 8 S HA -0.188 4.282 4.470 -0.001 0.000 0.225 8 S C 1.623 176.304 174.600 0.136 0.000 1.030 8 S CA 1.166 59.384 58.200 0.029 0.000 0.999 8 S CB -0.313 62.919 63.200 0.052 0.000 0.844 8 S HN 0.550 nan 8.310 nan 0.000 0.459 9 H N -0.022 119.039 119.070 -0.015 0.000 2.389 9 H HA 0.039 4.594 4.556 -0.001 0.000 0.299 9 H C 2.137 177.500 175.328 0.059 0.000 1.081 9 H CA 1.474 57.533 56.048 0.018 0.000 1.345 9 H CB -0.053 29.716 29.762 0.011 0.000 1.393 9 H HN 0.396 nan 8.280 nan 0.000 0.520 10 I N 0.919 121.572 120.570 0.139 0.000 2.226 10 I HA -0.259 3.910 4.170 -0.001 0.000 0.245 10 I C 2.617 178.808 176.117 0.123 0.000 1.100 10 I CA 1.164 62.513 61.300 0.081 0.000 1.374 10 I CB -0.138 37.731 38.000 -0.219 0.000 1.057 10 I HN 0.141 nan 8.210 nan 0.000 0.413 11 K N 1.185 121.604 120.400 0.032 0.000 2.063 11 K HA -0.238 4.082 4.320 -0.001 0.000 0.208 11 K C 1.946 178.580 176.600 0.057 0.000 1.048 11 K CA 1.687 57.966 56.287 -0.014 0.000 0.928 11 K CB -0.030 32.357 32.500 -0.189 0.000 0.713 11 K HN 0.317 nan 8.250 nan 0.000 0.442 12 E N -0.784 119.466 120.200 0.083 0.000 2.160 12 E HA -0.202 4.147 4.350 -0.001 0.000 0.195 12 E C 1.701 178.412 176.600 0.184 0.000 0.991 12 E CA 1.235 57.694 56.400 0.099 0.000 0.810 12 E CB -0.089 29.650 29.700 0.064 0.000 0.742 12 E HN 0.354 nan 8.360 nan 0.000 0.466 13 F N 0.604 120.602 119.950 0.079 0.000 2.446 13 F HA 0.091 4.617 4.527 -0.001 0.000 0.292 13 F C 0.115 176.015 175.800 0.167 0.000 1.096 13 F CA 0.514 58.583 58.000 0.115 0.000 1.438 13 F CB 0.952 40.038 39.000 0.143 0.000 1.107 13 F HN -0.260 nan 8.300 nan 0.000 0.546 14 D N -0.118 120.367 120.400 0.141 0.000 2.351 14 D HA 0.118 4.758 4.640 -0.001 0.000 0.235 14 D C -2.157 174.323 176.300 0.299 0.000 1.331 14 D CA -0.088 53.994 54.000 0.136 0.000 0.959 14 D CB -0.119 40.865 40.800 0.306 0.000 1.432 14 D HN 0.062 nan 8.370 nan 0.000 0.544 15 Y N 2.209 122.564 120.300 0.093 0.000 2.344 15 Y HA 0.612 5.162 4.550 -0.001 0.000 0.328 15 Y C -1.611 174.346 175.900 0.094 0.000 1.067 15 Y CA -0.880 57.258 58.100 0.063 0.000 1.247 15 Y CB 1.321 39.786 38.460 0.009 0.000 1.113 15 Y HN 0.347 nan 8.280 nan 0.000 0.465 16 A N 8.477 131.214 122.820 -0.137 0.000 2.842 16 A HA 0.472 4.792 4.320 -0.001 0.000 0.339 16 A C -2.286 175.176 177.584 -0.204 0.000 1.177 16 A CA -1.366 50.590 52.037 -0.136 0.000 0.797 16 A CB 0.456 19.466 19.000 0.018 0.000 1.094 16 A HN 0.516 nan 8.150 nan 0.000 0.474 17 P HA -0.156 nan 4.420 nan 0.000 0.222 17 P C 0.631 177.832 177.300 -0.166 0.000 1.147 17 P CA 1.158 64.015 63.100 -0.404 0.000 0.790 17 P CB 0.332 31.761 31.700 -0.453 0.000 0.780 18 E N -0.370 119.761 120.200 -0.116 0.000 2.502 18 E HA -0.012 4.338 4.350 -0.001 0.000 0.194 18 E C 0.757 177.353 176.600 -0.007 0.000 1.062 18 E CA 0.218 56.585 56.400 -0.054 0.000 0.867 18 E CB -0.090 29.580 29.700 -0.050 0.000 0.888 18 E HN 0.484 nan 8.360 nan 0.000 0.510 19 Q N 0.084 119.907 119.800 0.039 0.000 2.233 19 Q HA 0.096 4.436 4.340 -0.001 0.000 0.340 19 Q C 1.092 177.233 176.000 0.236 0.000 0.899 19 Q CA -0.138 55.722 55.803 0.096 0.000 1.139 19 Q CB 0.979 29.721 28.738 0.006 0.000 1.273 19 Q HN 0.147 nan 8.270 nan 0.000 0.431 20 S N -0.170 115.630 115.700 0.166 0.000 2.400 20 S HA -0.191 4.279 4.470 -0.001 0.000 0.232 20 S C 1.589 176.318 174.600 0.215 0.000 1.025 20 S CA 0.895 59.216 58.200 0.201 0.000 0.993 20 S CB 0.075 63.282 63.200 0.012 0.000 0.808 20 S HN 0.311 nan 8.310 nan 0.000 0.478 21 E N 1.237 121.497 120.200 0.100 0.000 2.072 21 E HA -0.153 4.197 4.350 -0.001 0.000 0.191 21 E C 1.888 178.494 176.600 0.011 0.000 0.985 21 E CA 1.448 57.817 56.400 -0.053 0.000 0.801 21 E CB -0.690 28.953 29.700 -0.094 0.000 0.750 21 E HN 0.909 nan 8.360 nan 0.000 0.452 22 H N -0.102 119.019 119.070 0.085 0.000 2.289 22 H HA -0.216 4.339 4.556 -0.001 0.000 0.294 22 H C 1.820 177.126 175.328 -0.037 0.000 1.095 22 H CA 2.300 58.371 56.048 0.039 0.000 1.256 22 H CB -0.457 29.200 29.762 -0.175 0.000 1.359 22 H HN 0.181 nan 8.280 nan 0.000 0.487 23 Y N -1.361 118.983 120.300 0.074 0.000 2.242 23 Y HA -0.137 4.413 4.550 -0.000 0.000 0.291 23 Y C 2.425 178.306 175.900 -0.033 0.000 1.137 23 Y CA 1.070 59.196 58.100 0.044 0.000 1.181 23 Y CB -0.489 38.148 38.460 0.296 0.000 0.989 23 Y HN 0.285 nan 8.280 nan 0.000 0.527 24 F N -0.332 119.623 119.950 0.009 0.000 2.113 24 F HA -0.210 4.317 4.527 -0.000 0.000 0.297 24 F C 1.827 177.540 175.800 -0.144 0.000 1.103 24 F CA 1.128 59.071 58.000 -0.096 0.000 1.248 24 F CB -0.757 38.129 39.000 -0.190 0.000 0.999 24 F HN -0.061 nan 8.300 nan 0.000 0.475 25 F N 1.045 120.908 119.950 -0.145 0.000 2.091 25 F HA -0.237 4.290 4.527 -0.000 0.000 0.299 25 F C 2.370 177.925 175.800 -0.409 0.000 1.103 25 F CA 1.468 59.304 58.000 -0.273 0.000 1.228 25 F CB -1.172 37.733 39.000 -0.159 0.000 0.984 25 F HN -0.121 nan 8.300 nan 0.000 0.477 26 K N 0.107 120.291 120.400 -0.360 0.000 2.057 26 K HA -0.158 4.161 4.320 -0.001 0.000 0.207 26 K C 2.180 178.411 176.600 -0.615 0.000 1.049 26 K CA 0.908 56.786 56.287 -0.682 0.000 0.931 26 K CB -1.195 30.471 32.500 -1.391 0.000 0.714 26 K HN 0.261 nan 8.250 nan 0.000 0.440 27 L N 1.386 122.328 121.223 -0.469 0.000 2.012 27 L HA -0.174 4.166 4.340 -0.001 0.000 0.210 27 L C 1.991 178.723 176.870 -0.229 0.000 1.073 27 L CA 1.562 56.270 54.840 -0.219 0.000 0.748 27 L CB -0.399 41.589 42.059 -0.119 0.000 0.891 27 L HN 0.022 nan 8.230 nan 0.000 0.431 28 I N -0.266 120.093 120.570 -0.351 0.000 2.315 28 I HA -0.244 3.925 4.170 -0.001 0.000 0.248 28 I C 2.521 178.544 176.117 -0.157 0.000 1.117 28 I CA 1.428 62.565 61.300 -0.273 0.000 1.404 28 I CB -1.429 36.365 38.000 -0.343 0.000 1.071 28 I HN 0.523 nan 8.210 nan 0.000 0.419 29 E N 1.065 121.168 120.200 -0.161 0.000 2.058 29 E HA -0.238 4.112 4.350 -0.001 0.000 0.194 29 E C 1.948 178.502 176.600 -0.075 0.000 0.997 29 E CA 1.401 57.732 56.400 -0.114 0.000 0.801 29 E CB 0.199 29.819 29.700 -0.134 0.000 0.746 29 E HN 0.371 nan 8.360 nan 0.000 0.450 30 E N 0.131 120.288 120.200 -0.071 0.000 2.106 30 E HA -0.121 4.229 4.350 -0.001 0.000 0.192 30 E C 2.297 178.899 176.600 0.004 0.000 0.984 30 E CA 0.689 57.092 56.400 0.005 0.000 0.806 30 E CB -0.190 29.564 29.700 0.090 0.000 0.750 30 E HN 0.216 nan 8.360 nan 0.000 0.458 31 V N 1.147 121.048 119.914 -0.022 0.000 2.407 31 V HA -0.190 3.929 4.120 -0.001 0.000 0.248 31 V C 2.373 178.458 176.094 -0.016 0.000 1.055 31 V CA 2.004 64.294 62.300 -0.017 0.000 1.049 31 V CB -1.010 30.791 31.823 -0.037 0.000 0.662 31 V HN 0.331 nan 8.190 nan 0.000 0.455 32 G N -0.501 108.282 108.800 -0.028 0.000 2.404 32 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.215 32 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.215 32 G C 1.437 176.331 174.900 -0.010 0.000 1.174 32 G CA 0.758 45.846 45.100 -0.021 0.000 0.780 32 G HN 0.572 nan 8.290 nan 0.000 0.537 33 E N -0.149 120.047 120.200 -0.006 0.000 2.110 33 E HA -0.112 4.238 4.350 -0.001 0.000 0.193 33 E C 2.382 178.990 176.600 0.013 0.000 0.988 33 E CA 0.723 57.126 56.400 0.005 0.000 0.804 33 E CB -0.169 29.539 29.700 0.013 0.000 0.745 33 E HN 0.364 nan 8.360 nan 0.000 0.458 34 L N 0.970 122.203 121.223 0.016 0.000 2.017 34 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 34 L C 2.405 179.283 176.870 0.013 0.000 1.073 34 L CA 1.866 56.718 54.840 0.020 0.000 0.745 34 L CB -0.785 41.289 42.059 0.024 0.000 0.894 34 L HN -0.041 nan 8.230 nan 0.000 0.432 35 S N -0.788 114.916 115.700 0.007 0.000 2.365 35 S HA -0.318 4.152 4.470 -0.001 0.000 0.225 35 S C 2.085 176.688 174.600 0.005 0.000 1.039 35 S CA 1.808 60.011 58.200 0.005 0.000 1.033 35 S CB -0.474 62.726 63.200 0.000 0.000 0.887 35 S HN 0.672 nan 8.310 nan 0.000 0.447 36 E N 0.231 120.433 120.200 0.004 0.000 2.051 36 E HA -0.154 4.196 4.350 -0.001 0.000 0.192 36 E C 2.181 178.785 176.600 0.007 0.000 0.991 36 E CA 1.598 58.000 56.400 0.004 0.000 0.799 36 E CB -0.302 29.399 29.700 0.003 0.000 0.748 36 E HN 0.733 nan 8.360 nan 0.000 0.449 37 S N 0.370 116.076 115.700 0.011 0.000 2.382 37 S HA -0.146 4.324 4.470 -0.001 0.000 0.228 37 S C 2.081 176.688 174.600 0.012 0.000 1.027 37 S CA 1.071 59.279 58.200 0.013 0.000 0.991 37 S CB -0.546 62.665 63.200 0.019 0.000 0.823 37 S HN 0.322 nan 8.310 nan 0.000 0.469 38 I N 1.713 122.290 120.570 0.012 0.000 2.252 38 I HA -0.127 4.042 4.170 -0.001 0.000 0.245 38 I C 3.054 179.176 176.117 0.008 0.000 1.102 38 I CA 1.486 62.792 61.300 0.010 0.000 1.385 38 I CB -0.360 37.647 38.000 0.010 0.000 1.064 38 I HN 0.317 nan 8.210 nan 0.000 0.414 39 R N 1.750 122.254 120.500 0.006 0.000 2.091 39 R HA -0.178 4.162 4.340 -0.001 0.000 0.238 39 R C 1.932 178.235 176.300 0.005 0.000 1.136 39 R CA 1.547 57.649 56.100 0.005 0.000 0.959 39 R CB -0.026 30.276 30.300 0.004 0.000 0.856 39 R HN 0.281 nan 8.270 nan 0.000 0.437 40 K N -0.790 119.613 120.400 0.005 0.000 2.487 40 K HA 0.076 4.396 4.320 -0.001 0.000 0.192 40 K C 0.656 177.259 176.600 0.005 0.000 1.027 40 K CA 0.575 56.865 56.287 0.005 0.000 1.054 40 K CB 0.439 32.941 32.500 0.005 0.000 0.824 40 K HN 0.499 nan 8.250 nan 0.000 0.510 41 G N 2.569 111.372 108.800 0.006 0.000 2.221 41 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.265 41 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.265 41 G C -0.146 174.759 174.900 0.007 0.000 1.041 41 G CA 0.124 45.228 45.100 0.006 0.000 0.807 41 G HN 0.303 nan 8.290 nan 0.000 0.502 42 K N 1.189 121.594 120.400 0.008 0.000 3.006 42 K HA 0.344 4.664 4.320 -0.001 0.000 0.265 42 K C 0.842 177.448 176.600 0.011 0.000 1.279 42 K CA 0.032 56.325 56.287 0.009 0.000 1.229 42 K CB 0.116 32.622 32.500 0.010 0.000 1.555 42 K HN 0.354 nan 8.250 nan 0.000 0.300 43 S N 0.055 115.760 115.700 0.009 0.000 2.671 43 S HA 0.694 5.164 4.470 -0.001 0.000 0.272 43 S C 0.581 175.186 174.600 0.009 0.000 1.174 43 S CA -0.197 58.009 58.200 0.010 0.000 1.004 43 S CB 1.211 64.417 63.200 0.009 0.000 1.077 43 S HN 0.720 nan 8.310 nan 0.000 0.553 44 G N 0.517 109.323 108.800 0.009 0.000 2.728 44 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.294 44 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.294 44 G C -0.957 173.947 174.900 0.007 0.000 1.342 44 G CA -0.468 44.636 45.100 0.007 0.000 0.866 44 G HN 0.693 nan 8.290 nan 0.000 0.534 45 Q N 1.191 120.993 119.800 0.004 0.000 2.398 45 Q HA 0.602 4.942 4.340 -0.001 0.000 0.251 45 Q C -1.568 174.430 176.000 -0.002 0.000 0.999 45 Q CA -1.572 54.233 55.803 0.002 0.000 0.874 45 Q CB 1.032 29.771 28.738 0.000 0.000 1.215 45 Q HN 0.666 nan 8.270 nan 0.000 0.470 46 P HA 0.172 nan 4.420 nan 0.000 0.275 46 P C -0.552 176.740 177.300 -0.012 0.000 1.228 46 P CA -0.340 62.756 63.100 -0.006 0.000 0.786 46 P CB 0.890 32.587 31.700 -0.005 0.000 0.927 47 T N -0.591 113.956 114.554 -0.012 0.000 2.754 47 T HA 0.076 4.425 4.350 -0.001 0.000 0.286 47 T C 1.295 175.984 174.700 -0.018 0.000 0.997 47 T CA -0.738 61.353 62.100 -0.015 0.000 0.982 47 T CB 0.330 69.191 68.868 -0.011 0.000 1.027 47 T HN 0.198 nan 8.240 nan 0.000 0.529 48 L N 1.243 122.454 121.223 -0.021 0.000 2.079 48 L HA -0.096 4.243 4.340 -0.001 0.000 0.210 48 L C 2.298 179.157 176.870 -0.018 0.000 1.081 48 L CA 2.247 57.073 54.840 -0.024 0.000 0.752 48 L CB -1.015 41.029 42.059 -0.025 0.000 0.896 48 L HN 0.907 nan 8.230 nan 0.000 0.433 49 D N -1.347 119.046 120.400 -0.013 0.000 2.310 49 D HA -0.217 4.423 4.640 -0.001 0.000 0.212 49 D C 1.418 177.713 176.300 -0.007 0.000 0.965 49 D CA 1.165 55.159 54.000 -0.009 0.000 0.879 49 D CB -0.252 40.544 40.800 -0.008 0.000 0.921 49 D HN 0.563 nan 8.370 nan 0.000 0.510 50 E N -0.640 119.556 120.200 -0.008 0.000 2.481 50 E HA 0.094 4.444 4.350 -0.001 0.000 0.198 50 E C 1.673 178.270 176.600 -0.004 0.000 1.027 50 E CA -0.383 56.014 56.400 -0.005 0.000 0.900 50 E CB 0.303 30.000 29.700 -0.004 0.000 0.993 50 E HN 0.053 nan 8.360 nan 0.000 0.482 51 L N 1.790 123.008 121.223 -0.009 0.000 2.017 51 L HA -0.076 4.264 4.340 -0.001 0.000 0.208 51 L C 0.981 177.850 176.870 -0.001 0.000 1.073 51 L CA 1.640 56.474 54.840 -0.010 0.000 0.745 51 L CB -0.179 41.866 42.059 -0.024 0.000 0.894 51 L HN -0.159 nan 8.230 nan 0.000 0.432 52 K N -0.280 120.120 120.400 -0.001 0.000 2.447 52 K HA 0.223 4.543 4.320 -0.001 0.000 0.281 52 K C 0.962 177.568 176.600 0.009 0.000 1.031 52 K CA 0.785 57.075 56.287 0.005 0.000 1.019 52 K CB -0.179 32.323 32.500 0.003 0.000 0.918 52 K HN 0.511 nan 8.250 nan 0.000 0.476 53 G N 2.531 111.341 108.800 0.015 0.000 2.184 53 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.264 53 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.264 53 G C 0.036 174.947 174.900 0.018 0.000 0.975 53 G CA 0.527 45.636 45.100 0.016 0.000 0.642 53 G HN 0.854 nan 8.290 nan 0.000 0.536 54 S N -0.615 115.096 115.700 0.019 0.000 2.593 54 S HA 0.559 5.029 4.470 -0.001 0.000 0.269 54 S C 1.574 176.190 174.600 0.028 0.000 1.334 54 S CA -0.037 58.175 58.200 0.019 0.000 1.015 54 S CB 2.073 65.282 63.200 0.015 0.000 0.912 54 S HN 0.744 nan 8.310 nan 0.000 0.541 55 V N 2.125 122.054 119.914 0.025 0.000 2.332 55 V HA -0.216 3.903 4.120 -0.001 0.000 0.248 55 V C 2.944 179.064 176.094 0.044 0.000 1.055 55 V CA 2.364 64.682 62.300 0.031 0.000 1.038 55 V CB -1.837 30.000 31.823 0.024 0.000 0.651 55 V HN 1.036 nan 8.190 nan 0.000 0.450 56 A N -0.170 122.675 122.820 0.041 0.000 1.873 56 A HA -0.338 3.982 4.320 -0.001 0.000 0.218 56 A C 2.299 179.936 177.584 0.088 0.000 1.193 56 A CA 2.343 54.413 52.037 0.055 0.000 0.629 56 A CB -0.624 18.395 19.000 0.032 0.000 0.826 56 A HN 0.661 nan 8.150 nan 0.000 0.447 57 E N -0.624 119.618 120.200 0.070 0.000 2.058 57 E HA -0.239 4.111 4.350 -0.001 0.000 0.194 57 E C 1.851 178.534 176.600 0.139 0.000 0.997 57 E CA 1.459 57.917 56.400 0.097 0.000 0.801 57 E CB -0.101 29.633 29.700 0.056 0.000 0.746 57 E HN 0.554 nan 8.360 nan 0.000 0.450 58 E N 0.643 120.900 120.200 0.095 0.000 2.106 58 E HA -0.148 4.202 4.350 -0.001 0.000 0.192 58 E C 2.351 179.007 176.600 0.094 0.000 0.984 58 E CA 0.631 57.084 56.400 0.088 0.000 0.806 58 E CB -0.328 29.406 29.700 0.056 0.000 0.750 58 E HN 0.397 nan 8.360 nan 0.000 0.458 59 L N -0.021 121.255 121.223 0.089 0.000 2.012 59 L HA -0.229 4.111 4.340 -0.001 0.000 0.210 59 L C 2.597 179.520 176.870 0.087 0.000 1.073 59 L CA 1.560 56.446 54.840 0.077 0.000 0.748 59 L CB -0.597 41.504 42.059 0.069 0.000 0.891 59 L HN 0.120 nan 8.230 nan 0.000 0.431 60 Y N 1.193 121.520 120.300 0.045 0.000 2.165 60 Y HA -0.326 4.223 4.550 -0.001 0.000 0.286 60 Y C 2.293 178.249 175.900 0.094 0.000 1.155 60 Y CA 1.982 60.115 58.100 0.056 0.000 1.164 60 Y CB -0.210 38.272 38.460 0.035 0.000 0.978 60 Y HN 0.254 nan 8.280 nan 0.000 0.513 61 D N -0.648 119.829 120.400 0.129 0.000 2.144 61 D HA -0.169 4.470 4.640 -0.001 0.000 0.199 61 D C 2.411 178.800 176.300 0.148 0.000 0.984 61 D CA 1.555 55.626 54.000 0.120 0.000 0.834 61 D CB -0.495 40.415 40.800 0.182 0.000 0.955 61 D HN 0.321 nan 8.370 nan 0.000 0.465 62 V N 1.159 121.135 119.914 0.104 0.000 2.295 62 V HA -0.218 3.901 4.120 -0.001 0.000 0.246 62 V C 2.484 178.611 176.094 0.055 0.000 1.049 62 V CA 1.130 63.495 62.300 0.108 0.000 1.024 62 V CB -0.535 31.325 31.823 0.061 0.000 0.648 62 V HN 0.149 nan 8.190 nan 0.000 0.447 63 L N -0.255 120.935 121.223 -0.057 0.000 2.043 63 L HA -0.248 4.092 4.340 -0.001 0.000 0.212 63 L C 2.305 179.062 176.870 -0.188 0.000 1.075 63 L CA 2.304 57.061 54.840 -0.137 0.000 0.752 63 L CB -0.962 40.969 42.059 -0.212 0.000 0.891 63 L HN 0.480 nan 8.230 nan 0.000 0.432 64 Y N -1.066 118.968 120.300 -0.445 0.000 2.128 64 Y HA -0.345 4.206 4.550 0.001 0.000 0.284 64 Y C 2.248 177.950 175.900 -0.329 0.000 1.154 64 Y CA 2.249 60.076 58.100 -0.455 0.000 1.149 64 Y CB -0.483 37.650 38.460 -0.545 0.000 0.976 64 Y HN 0.293 nan 8.280 nan 0.000 0.505 65 Y N -1.442 118.987 120.300 0.215 0.000 2.314 65 Y HA -0.192 4.357 4.550 -0.001 0.000 0.293 65 Y C 2.468 178.406 175.900 0.062 0.000 1.129 65 Y CA 1.160 59.374 58.100 0.191 0.000 1.201 65 Y CB -0.468 38.124 38.460 0.220 0.000 0.999 65 Y HN -0.032 nan 8.280 nan 0.000 0.541 66 V N -1.243 118.742 119.914 0.118 0.000 2.287 66 V HA -0.374 3.746 4.120 -0.001 0.000 0.248 66 V C 2.277 178.362 176.094 -0.015 0.000 1.053 66 V CA 1.796 64.126 62.300 0.051 0.000 1.027 66 V CB -0.824 31.006 31.823 0.013 0.000 0.646 66 V HN 0.549 nan 8.190 nan 0.000 0.447 67 C N -0.087 119.151 119.300 -0.104 0.000 2.446 67 C HA -0.038 4.422 4.460 -0.001 0.000 0.277 67 C C 3.063 177.948 174.990 -0.175 0.000 1.275 67 C CA 0.673 59.599 59.018 -0.153 0.000 1.727 67 C CB -1.306 26.296 27.740 -0.230 0.000 2.010 67 C HN 0.642 nan 8.230 nan 0.000 0.486 68 A N 0.233 122.905 122.820 -0.246 0.000 1.898 68 A HA -0.079 4.241 4.320 -0.001 0.000 0.216 68 A C 2.096 179.538 177.584 -0.237 0.000 1.181 68 A CA 1.356 53.230 52.037 -0.272 0.000 0.620 68 A CB -0.582 18.289 19.000 -0.216 0.000 0.819 68 A HN 0.599 nan 8.150 nan 0.000 0.442 69 L N -0.745 120.459 121.223 -0.032 0.000 2.083 69 L HA -0.189 4.150 4.340 -0.001 0.000 0.209 69 L C 3.098 180.051 176.870 0.138 0.000 1.083 69 L CA 0.951 55.856 54.840 0.109 0.000 0.752 69 L CB -0.502 41.694 42.059 0.229 0.000 0.899 69 L HN 0.443 nan 8.230 nan 0.000 0.433 70 A N 0.363 123.214 122.820 0.052 0.000 1.883 70 A HA -0.247 4.072 4.320 -0.001 0.000 0.217 70 A C 2.070 179.674 177.584 0.033 0.000 1.186 70 A CA 2.081 54.145 52.037 0.044 0.000 0.624 70 A CB -0.631 18.367 19.000 -0.003 0.000 0.822 70 A HN 0.456 nan 8.150 nan 0.000 0.444 71 N N 0.266 118.956 118.700 -0.016 0.000 2.069 71 N HA -0.144 4.596 4.740 -0.001 0.000 0.191 71 N C 1.589 177.173 175.510 0.122 0.000 1.031 71 N CA 1.618 54.667 53.050 -0.001 0.000 0.852 71 N CB -0.491 37.973 38.487 -0.038 0.000 1.018 71 N HN 0.368 nan 8.380 nan 0.000 0.423 72 I N 1.089 121.676 120.570 0.029 0.000 2.208 72 I HA -0.225 3.944 4.170 -0.001 0.000 0.245 72 I C 1.473 177.471 176.117 -0.199 0.000 1.097 72 I CA 1.450 62.677 61.300 -0.123 0.000 1.363 72 I CB -1.191 36.607 38.000 -0.336 0.000 1.051 72 I HN 0.288 nan 8.210 nan 0.000 0.413 73 H N 0.277 119.357 119.070 0.016 0.000 2.517 73 H HA 0.261 4.817 4.556 -0.001 0.000 0.282 73 H C 1.330 176.666 175.328 0.012 0.000 1.023 73 H CA 0.713 56.767 56.048 0.009 0.000 1.169 73 H CB 0.201 29.962 29.762 -0.002 0.000 1.454 73 H HN 0.419 nan 8.280 nan 0.000 0.556 74 G N 1.472 110.325 108.800 0.089 0.000 2.221 74 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.265 74 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.265 74 G C 0.104 175.030 174.900 0.044 0.000 1.041 74 G CA 0.430 45.563 45.100 0.054 0.000 0.807 74 G HN 0.220 nan 8.290 nan 0.000 0.502 75 V N 0.640 120.584 119.914 0.050 0.000 2.439 75 V HA 0.472 4.592 4.120 -0.001 0.000 0.282 75 V C 0.381 176.480 176.094 0.008 0.000 1.039 75 V CA -1.083 61.236 62.300 0.031 0.000 0.913 75 V CB 1.818 33.663 31.823 0.037 0.000 0.983 75 V HN 0.395 nan 8.190 nan 0.000 0.460 76 N N 4.248 122.951 118.700 0.004 0.000 2.485 76 N HA 0.316 5.056 4.740 -0.001 0.000 0.243 76 N C 0.647 176.161 175.510 0.006 0.000 0.987 76 N CA -0.202 52.846 53.050 -0.002 0.000 0.940 76 N CB 1.252 39.737 38.487 -0.002 0.000 1.122 76 N HN 0.634 nan 8.380 nan 0.000 0.509 77 L N 2.286 123.509 121.223 0.000 0.000 2.093 77 L HA -0.088 4.251 4.340 -0.001 0.000 0.208 77 L C 2.148 179.043 176.870 0.041 0.000 1.085 77 L CA 1.044 55.890 54.840 0.010 0.000 0.755 77 L CB -0.133 41.917 42.059 -0.016 0.000 0.904 77 L HN 0.597 nan 8.230 nan 0.000 0.435 78 E N 0.627 120.848 120.200 0.035 0.000 2.077 78 E HA -0.296 4.054 4.350 -0.001 0.000 0.193 78 E C 2.134 178.779 176.600 0.076 0.000 0.989 78 E CA 1.410 57.855 56.400 0.073 0.000 0.800 78 E CB 0.132 29.855 29.700 0.038 0.000 0.746 78 E HN 0.132 nan 8.360 nan 0.000 0.452 79 K N 0.004 120.425 120.400 0.035 0.000 2.057 79 K HA -0.075 4.244 4.320 -0.001 0.000 0.206 79 K C 1.962 178.574 176.600 0.020 0.000 1.050 79 K CA 2.121 58.418 56.287 0.016 0.000 0.935 79 K CB -0.645 31.859 32.500 0.005 0.000 0.715 79 K HN 0.089 nan 8.250 nan 0.000 0.439 80 T N 0.192 114.768 114.554 0.036 0.000 2.746 80 T HA -0.174 4.176 4.350 -0.001 0.000 0.267 80 T C 1.586 176.330 174.700 0.073 0.000 1.039 80 T CA 1.540 63.664 62.100 0.040 0.000 1.142 80 T CB -0.544 68.346 68.868 0.036 0.000 0.866 80 T HN 0.468 nan 8.240 nan 0.000 0.444 81 H N 1.238 120.301 119.070 -0.011 0.000 2.319 81 H HA -0.133 4.423 4.556 -0.000 0.000 0.297 81 H C 2.193 177.516 175.328 -0.009 0.000 1.097 81 H CA 1.868 57.910 56.048 -0.010 0.000 1.285 81 H CB 0.024 29.779 29.762 -0.012 0.000 1.368 81 H HN 0.477 nan 8.280 nan 0.000 0.495 82 E N 0.407 120.510 120.200 -0.163 0.000 2.085 82 E HA -0.175 4.174 4.350 -0.001 0.000 0.194 82 E C 2.641 179.164 176.600 -0.128 0.000 0.994 82 E CA 1.189 57.465 56.400 -0.208 0.000 0.801 82 E CB 0.021 29.658 29.700 -0.106 0.000 0.743 82 E HN 0.499 nan 8.360 nan 0.000 0.453 83 L N 0.836 122.022 121.223 -0.062 0.000 2.017 83 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 83 L C 2.452 179.302 176.870 -0.033 0.000 1.073 83 L CA 0.941 55.759 54.840 -0.037 0.000 0.745 83 L CB -0.425 41.625 42.059 -0.015 0.000 0.894 83 L HN 0.027 nan 8.230 nan 0.000 0.432 84 K N 0.440 120.830 120.400 -0.018 0.000 2.103 84 K HA -0.187 4.133 4.320 -0.001 0.000 0.207 84 K C 1.895 178.482 176.600 -0.022 0.000 1.048 84 K CA 1.320 57.608 56.287 0.002 0.000 0.930 84 K CB -0.281 32.251 32.500 0.053 0.000 0.716 84 K HN 0.442 nan 8.250 nan 0.000 0.444 85 E N 0.436 120.587 120.200 -0.083 0.000 2.130 85 E HA -0.163 4.186 4.350 -0.001 0.000 0.196 85 E C 2.035 178.600 176.600 -0.058 0.000 0.998 85 E CA 1.225 57.567 56.400 -0.096 0.000 0.806 85 E CB -0.044 29.537 29.700 -0.198 0.000 0.738 85 E HN 0.015 nan 8.360 nan 0.000 0.459 86 V N 1.343 121.224 119.914 -0.055 0.000 2.307 86 V HA -0.241 3.878 4.120 -0.001 0.000 0.245 86 V C 2.328 178.408 176.094 -0.023 0.000 1.045 86 V CA 1.406 63.684 62.300 -0.037 0.000 1.024 86 V CB -0.424 31.378 31.823 -0.034 0.000 0.651 86 V HN 0.257 nan 8.190 nan 0.000 0.449 87 L N 0.241 121.454 121.223 -0.018 0.000 2.027 87 L HA -0.147 4.193 4.340 -0.001 0.000 0.206 87 L C 2.384 179.250 176.870 -0.006 0.000 1.074 87 L CA 1.490 56.325 54.840 -0.010 0.000 0.745 87 L CB -0.736 41.319 42.059 -0.006 0.000 0.898 87 L HN 0.377 nan 8.230 nan 0.000 0.433 88 N N 0.178 118.876 118.700 -0.004 0.000 2.453 88 N HA -0.137 4.603 4.740 -0.001 0.000 0.183 88 N C 1.549 177.058 175.510 -0.002 0.000 1.041 88 N CA 0.932 53.983 53.050 0.001 0.000 0.900 88 N CB -0.073 38.419 38.487 0.009 0.000 0.961 88 N HN 0.345 nan 8.380 nan 0.000 0.443 89 K N 0.150 120.546 120.400 -0.008 0.000 2.432 89 K HA 0.086 4.406 4.320 -0.001 0.000 0.196 89 K C 0.510 177.106 176.600 -0.007 0.000 1.038 89 K CA 0.134 56.416 56.287 -0.008 0.000 0.986 89 K CB 0.514 33.006 32.500 -0.014 0.000 0.782 89 K HN -0.035 nan 8.250 nan 0.000 0.485 90 V N 0.000 119.910 119.914 -0.006 0.000 2.409 90 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 90 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 90 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 90 V HN 0.000 nan 8.190 nan 0.000 0.556