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 1sce_1_D DATA FIRST_RESID 3 DATA SEQUENCE KSGVPRLLTA SERERLEPFI DQIHYSPRYA DDEYEYRHVM LPKAMLKAIP DATA SEQUENCE TDYFNPETGT LRILQEEEWR GLGITQSLGW EMYEVHVPEP HILLFKREKD DATA SEQUENCE YQM 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.592 176.600 -0.013 0.000 0.988 3 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 3 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 4 S N -0.349 115.339 115.700 -0.020 0.000 3.447 4 S HA -0.089 4.381 4.470 0.000 0.000 0.371 4 S C 1.323 175.919 174.600 -0.007 0.000 0.951 4 S CA 2.263 60.456 58.200 -0.012 0.000 1.269 4 S CB -1.512 61.687 63.200 -0.002 0.000 0.919 4 S HN 2.524 nan 8.310 nan 0.000 0.516 5 G N -1.339 107.453 108.800 -0.013 0.000 3.859 5 G HA2 0.088 4.048 3.960 0.000 0.000 0.198 5 G HA3 0.088 4.048 3.960 0.000 0.000 0.198 5 G C -0.337 174.552 174.900 -0.017 0.000 0.972 5 G CA 0.124 45.218 45.100 -0.010 0.000 0.882 5 G HN 1.110 nan 8.290 nan 0.000 0.364 6 V N 3.971 123.873 119.914 -0.020 0.000 2.398 6 V HA 0.577 4.697 4.120 0.000 0.000 0.286 6 V C -1.897 174.177 176.094 -0.034 0.000 1.026 6 V CA -1.662 60.624 62.300 -0.022 0.000 0.868 6 V CB 1.634 33.449 31.823 -0.013 0.000 0.982 6 V HN 0.312 nan 8.190 nan 0.000 0.443 7 P HA 0.243 nan 4.420 nan 0.000 0.275 7 P C -0.728 176.560 177.300 -0.020 0.000 1.228 7 P CA -0.605 62.464 63.100 -0.053 0.000 0.786 7 P CB 1.204 32.866 31.700 -0.062 0.000 0.927 8 R N 2.770 123.267 120.500 -0.006 0.000 2.280 8 R HA 0.254 4.594 4.340 0.000 0.000 0.326 8 R C -0.517 175.863 176.300 0.133 0.000 1.080 8 R CA -0.978 55.163 56.100 0.067 0.000 1.002 8 R CB 0.044 30.405 30.300 0.102 0.000 1.136 8 R HN 0.383 nan 8.270 nan 0.000 0.509 9 L N 4.536 125.806 121.223 0.079 0.000 2.499 9 L HA 0.045 4.385 4.340 0.000 0.000 0.273 9 L C 0.464 177.377 176.870 0.071 0.000 1.195 9 L CA 0.192 55.074 54.840 0.069 0.000 0.882 9 L CB -0.223 41.856 42.059 0.033 0.000 1.133 9 L HN 0.360 nan 8.230 nan 0.000 0.483 10 L N 2.502 123.759 121.223 0.057 0.000 2.467 10 L HA 0.223 4.563 4.340 0.000 0.000 0.270 10 L C 1.139 178.017 176.870 0.012 0.000 1.205 10 L CA 0.306 55.155 54.840 0.014 0.000 0.828 10 L CB 0.472 42.523 42.059 -0.013 0.000 1.101 10 L HN 0.891 nan 8.230 nan 0.000 0.479 11 T N -1.217 113.339 114.554 0.004 0.000 2.849 11 T HA 0.547 4.897 4.350 0.000 0.000 0.276 11 T C 1.149 175.852 174.700 0.005 0.000 0.971 11 T CA -0.139 61.965 62.100 0.007 0.000 0.949 11 T CB 0.861 69.734 68.868 0.007 0.000 1.093 11 T HN 0.578 nan 8.240 nan 0.000 0.545 12 A N 0.903 123.727 122.820 0.007 0.000 1.902 12 A HA -0.015 4.305 4.320 0.000 0.000 0.217 12 A C 2.676 180.264 177.584 0.007 0.000 1.181 12 A CA 2.208 54.249 52.037 0.007 0.000 0.623 12 A CB -1.525 17.479 19.000 0.007 0.000 0.818 12 A HN 1.169 nan 8.150 nan 0.000 0.443 13 S N -0.023 115.681 115.700 0.006 0.000 2.383 13 S HA -0.174 4.296 4.470 0.000 0.000 0.227 13 S C 1.650 176.255 174.600 0.008 0.000 1.026 13 S CA 1.342 59.547 58.200 0.008 0.000 0.981 13 S CB -0.506 62.698 63.200 0.008 0.000 0.818 13 S HN 0.665 nan 8.310 nan 0.000 0.472 14 E N 1.202 121.401 120.200 -0.001 0.000 2.077 14 E HA -0.079 4.271 4.350 0.000 0.000 0.193 14 E C 2.501 179.101 176.600 -0.001 0.000 0.989 14 E CA 0.916 57.309 56.400 -0.012 0.000 0.800 14 E CB -0.173 29.501 29.700 -0.043 0.000 0.746 14 E HN 0.493 nan 8.360 nan 0.000 0.452 15 R N 0.839 121.341 120.500 0.004 0.000 2.096 15 R HA -0.139 4.201 4.340 0.000 0.000 0.235 15 R C 2.141 178.459 176.300 0.030 0.000 1.127 15 R CA 1.205 57.315 56.100 0.017 0.000 0.968 15 R CB -0.097 30.212 30.300 0.015 0.000 0.861 15 R HN 0.266 nan 8.270 nan 0.000 0.440 16 E N 0.039 120.254 120.200 0.024 0.000 2.110 16 E HA -0.180 4.171 4.350 0.000 0.000 0.193 16 E C 2.023 178.647 176.600 0.039 0.000 0.988 16 E CA 0.975 57.389 56.400 0.024 0.000 0.804 16 E CB -0.009 29.700 29.700 0.015 0.000 0.745 16 E HN 0.274 nan 8.360 nan 0.000 0.458 17 R N 0.162 120.694 120.500 0.053 0.000 2.189 17 R HA -0.038 4.302 4.340 0.000 0.000 0.223 17 R C 2.170 178.581 176.300 0.184 0.000 1.092 17 R CA 0.692 56.850 56.100 0.096 0.000 0.989 17 R CB -0.012 30.336 30.300 0.080 0.000 0.876 17 R HN 0.194 nan 8.270 nan 0.000 0.457 18 L N -0.255 121.057 121.223 0.148 0.000 2.253 18 L HA 0.013 4.353 4.340 0.000 0.000 0.205 18 L C 2.031 179.033 176.870 0.219 0.000 1.078 18 L CA 0.535 55.507 54.840 0.220 0.000 0.805 18 L CB -0.191 41.930 42.059 0.103 0.000 0.963 18 L HN 0.119 nan 8.230 nan 0.000 0.459 19 E N 0.591 120.856 120.200 0.108 0.000 2.136 19 E HA -0.265 4.086 4.350 0.000 0.000 0.202 19 E C -0.594 176.021 176.600 0.025 0.000 1.019 19 E CA 1.740 58.178 56.400 0.064 0.000 0.819 19 E CB -0.943 28.775 29.700 0.030 0.000 0.739 19 E HN 0.405 nan 8.360 nan 0.000 0.458 20 P HA -0.176 nan 4.420 nan 0.000 0.217 20 P C 0.698 177.826 177.300 -0.286 0.000 1.148 20 P CA 1.305 64.258 63.100 -0.246 0.000 0.828 20 P CB -0.065 31.358 31.700 -0.463 0.000 0.783 21 F N -2.098 117.860 119.950 0.014 0.000 2.743 21 F HA 0.112 4.640 4.527 0.001 0.000 0.297 21 F C 2.114 177.927 175.800 0.023 0.000 1.131 21 F CA 0.130 58.139 58.000 0.015 0.000 1.426 21 F CB -0.913 38.094 39.000 0.012 0.000 1.116 21 F HN -0.181 nan 8.300 nan 0.000 0.583 22 I N 0.644 121.324 120.570 0.183 0.000 2.185 22 I HA -0.359 3.811 4.170 0.000 0.000 0.246 22 I C 1.372 177.561 176.117 0.120 0.000 1.088 22 I CA 1.812 63.194 61.300 0.137 0.000 1.347 22 I CB -0.504 37.559 38.000 0.104 0.000 1.041 22 I HN 0.112 nan 8.210 nan 0.000 0.415 23 D N -0.077 120.378 120.400 0.092 0.000 2.317 23 D HA -0.132 4.508 4.640 0.000 0.000 0.211 23 D C 1.739 178.095 176.300 0.094 0.000 0.966 23 D CA 0.551 54.600 54.000 0.082 0.000 0.876 23 D CB -0.023 40.806 40.800 0.048 0.000 0.927 23 D HN 0.321 nan 8.370 nan 0.000 0.519 24 Q N -0.016 119.849 119.800 0.109 0.000 2.320 24 Q HA 0.235 4.575 4.340 0.000 0.000 0.201 24 Q C -0.051 176.010 176.000 0.101 0.000 0.910 24 Q CA 0.027 55.896 55.803 0.109 0.000 0.946 24 Q CB 0.394 29.214 28.738 0.136 0.000 1.062 24 Q HN 0.348 nan 8.270 nan 0.000 0.503 25 I N 0.889 121.514 120.570 0.092 0.000 2.529 25 I HA 0.070 4.240 4.170 0.000 0.000 0.284 25 I C 0.043 176.162 176.117 0.003 0.000 1.082 25 I CA -0.402 60.901 61.300 0.005 0.000 1.406 25 I CB 0.446 38.424 38.000 -0.036 0.000 1.405 25 I HN 0.136 nan 8.210 nan 0.000 0.548 26 H N 6.095 125.033 119.070 -0.221 0.000 2.495 26 H HA 0.473 5.029 4.556 0.001 0.000 0.348 26 H C -1.661 173.425 175.328 -0.402 0.000 1.113 26 H CA -0.497 55.446 56.048 -0.174 0.000 1.195 26 H CB 0.945 30.662 29.762 -0.076 0.000 1.521 26 H HN 0.335 nan 8.280 nan 0.000 0.509 27 Y N 2.487 122.350 120.300 -0.727 0.000 2.352 27 Y HA 0.325 4.875 4.550 0.000 0.000 0.339 27 Y C 0.367 175.726 175.900 -0.902 0.000 0.992 27 Y CA -0.727 56.975 58.100 -0.664 0.000 1.100 27 Y CB 1.790 40.010 38.460 -0.400 0.000 1.192 27 Y HN 0.725 nan 8.280 nan 0.000 0.458 28 S N 2.657 117.984 115.700 -0.621 0.000 2.654 28 S HA 0.670 5.141 4.470 0.000 0.000 0.283 28 S C -2.823 171.650 174.600 -0.212 0.000 1.180 28 S CA -1.669 56.256 58.200 -0.459 0.000 1.021 28 S CB 1.309 64.068 63.200 -0.734 0.000 1.018 28 S HN 0.325 nan 8.310 nan 0.000 0.532 29 P HA 0.245 nan 4.420 nan 0.000 0.269 29 P C -0.568 176.774 177.300 0.070 0.000 1.209 29 P CA -0.279 62.830 63.100 0.015 0.000 0.776 29 P CB 0.356 32.091 31.700 0.057 0.000 0.876 30 R N 1.828 122.386 120.500 0.098 0.000 2.410 30 R HA 0.396 4.736 4.340 0.000 0.000 0.288 30 R C -0.339 176.095 176.300 0.222 0.000 1.051 30 R CA -0.437 55.750 56.100 0.145 0.000 1.021 30 R CB 0.342 30.743 30.300 0.169 0.000 1.032 30 R HN 0.549 nan 8.270 nan 0.000 0.481 31 Y N -0.661 119.756 120.300 0.195 0.000 2.429 31 Y HA 0.751 5.301 4.550 0.000 0.000 0.342 31 Y C -0.414 175.627 175.900 0.234 0.000 1.004 31 Y CA -1.400 56.810 58.100 0.184 0.000 1.075 31 Y CB 1.097 39.659 38.460 0.169 0.000 1.214 31 Y HN 0.658 nan 8.280 nan 0.000 0.455 32 A N 2.157 125.153 122.820 0.293 0.000 2.249 32 A HA 0.666 4.986 4.320 0.000 0.000 0.281 32 A C -0.799 176.960 177.584 0.291 0.000 1.127 32 A CA 0.466 52.617 52.037 0.190 0.000 0.833 32 A CB 0.670 19.741 19.000 0.120 0.000 1.140 32 A HN 0.963 nan 8.150 nan 0.000 0.502 33 D N -3.323 117.189 120.400 0.187 0.000 2.865 33 D HA 0.171 4.811 4.640 0.000 0.000 0.343 33 D C 0.067 176.426 176.300 0.098 0.000 1.372 33 D CA -0.244 53.892 54.000 0.226 0.000 0.862 33 D CB 0.155 41.203 40.800 0.413 0.000 1.425 33 D HN 0.282 nan 8.370 nan 0.000 0.501 34 D N -0.022 120.431 120.400 0.087 0.000 2.103 34 D HA -0.153 4.487 4.640 0.000 0.000 0.190 34 D C 0.681 176.935 176.300 -0.076 0.000 0.997 34 D CA 1.199 55.206 54.000 0.011 0.000 0.833 34 D CB 0.275 41.085 40.800 0.018 0.000 0.961 34 D HN 0.479 nan 8.370 nan 0.000 0.447 35 E N -1.443 118.655 120.200 -0.169 0.000 2.714 35 E HA 0.032 4.382 4.350 0.000 0.000 0.219 35 E C -0.931 175.330 176.600 -0.565 0.000 0.979 35 E CA -0.183 55.996 56.400 -0.368 0.000 1.092 35 E CB 0.652 30.064 29.700 -0.480 0.000 1.049 35 E HN 0.089 nan 8.360 nan 0.000 0.487 36 Y N 0.527 120.682 120.300 -0.242 0.000 2.442 36 Y HA 0.362 4.912 4.550 0.000 0.000 0.344 36 Y C -0.305 175.238 175.900 -0.595 0.000 0.976 36 Y CA -1.036 56.763 58.100 -0.503 0.000 1.040 36 Y CB 1.628 39.605 38.460 -0.805 0.000 1.228 36 Y HN -0.118 nan 8.280 nan 0.000 0.451 37 E N 2.716 122.702 120.200 -0.357 0.000 2.175 37 E HA 0.391 4.741 4.350 0.000 0.000 0.278 37 E C -1.499 174.915 176.600 -0.309 0.000 0.969 37 E CA -0.664 55.583 56.400 -0.255 0.000 0.796 37 E CB 1.544 31.139 29.700 -0.174 0.000 1.104 37 E HN 0.484 nan 8.360 nan 0.000 0.395 38 Y N 1.185 121.400 120.300 -0.142 0.000 2.562 38 Y HA 0.542 5.092 4.550 0.000 0.000 0.343 38 Y C 0.266 176.090 175.900 -0.126 0.000 1.025 38 Y CA -0.911 57.075 58.100 -0.191 0.000 1.082 38 Y CB 1.910 39.895 38.460 -0.792 0.000 1.264 38 Y HN 0.496 nan 8.280 nan 0.000 0.478 39 R N 0.871 121.451 120.500 0.133 0.000 2.753 39 R HA 0.418 4.758 4.340 0.000 0.000 0.272 39 R C -2.235 174.027 176.300 -0.063 0.000 1.034 39 R CA -0.944 55.132 56.100 -0.040 0.000 0.869 39 R CB 1.591 31.732 30.300 -0.265 0.000 1.264 39 R HN 0.856 nan 8.270 nan 0.000 0.481 40 H N 0.461 119.455 119.070 -0.127 0.000 2.637 40 H HA 0.634 5.190 4.556 0.000 0.000 0.363 40 H C -1.351 173.818 175.328 -0.266 0.000 1.131 40 H CA -0.982 54.955 56.048 -0.184 0.000 1.183 40 H CB 2.202 31.903 29.762 -0.102 0.000 1.637 40 H HN 0.288 nan 8.280 nan 0.000 0.531 41 V N 4.060 123.848 119.914 -0.210 0.000 2.472 41 V HA 0.280 4.400 4.120 0.000 0.000 0.290 41 V C 0.198 176.186 176.094 -0.175 0.000 1.037 41 V CA -0.612 61.463 62.300 -0.376 0.000 0.908 41 V CB 1.446 32.980 31.823 -0.483 0.000 0.985 41 V HN 0.773 nan 8.190 nan 0.000 0.454 42 M N 5.511 125.012 119.600 -0.165 0.000 2.134 42 M HA 0.513 4.993 4.480 0.000 0.000 0.310 42 M C -1.071 175.187 176.300 -0.071 0.000 0.966 42 M CA -0.290 54.992 55.300 -0.031 0.000 0.922 42 M CB 1.502 34.176 32.600 0.124 0.000 1.537 42 M HN 0.443 nan 8.290 nan 0.000 0.424 43 L N 5.619 126.796 121.223 -0.077 0.000 2.350 43 L HA 0.535 4.875 4.340 0.000 0.000 0.275 43 L C -1.813 175.031 176.870 -0.042 0.000 1.099 43 L CA -1.932 52.865 54.840 -0.071 0.000 0.808 43 L CB 0.521 42.523 42.059 -0.094 0.000 1.149 43 L HN 0.402 nan 8.230 nan 0.000 0.442 44 P HA 0.092 nan 4.420 nan 0.000 0.271 44 P C -0.122 177.153 177.300 -0.042 0.000 1.216 44 P CA -0.357 62.746 63.100 0.005 0.000 0.776 44 P CB 1.008 32.761 31.700 0.088 0.000 0.881 45 K N 2.044 122.431 120.400 -0.022 0.000 2.127 45 K HA -0.222 4.098 4.320 0.000 0.000 0.208 45 K C 2.006 178.572 176.600 -0.057 0.000 1.047 45 K CA 2.091 58.359 56.287 -0.031 0.000 0.927 45 K CB -0.546 31.946 32.500 -0.012 0.000 0.716 45 K HN 0.534 nan 8.250 nan 0.000 0.450 46 A N 1.159 123.958 122.820 -0.036 0.000 1.972 46 A HA -0.167 4.153 4.320 0.000 0.000 0.219 46 A C 2.057 179.430 177.584 -0.351 0.000 1.169 46 A CA 1.381 53.395 52.037 -0.037 0.000 0.635 46 A CB -0.427 18.699 19.000 0.210 0.000 0.810 46 A HN 0.329 nan 8.150 nan 0.000 0.446 47 M N -0.331 118.860 119.600 -0.681 0.000 2.213 47 M HA -0.084 4.396 4.480 0.000 0.000 0.263 47 M C 1.603 177.639 176.300 -0.441 0.000 1.062 47 M CA 1.367 56.026 55.300 -1.069 0.000 1.105 47 M CB -0.317 31.800 32.600 -0.805 0.000 1.385 47 M HN 0.431 nan 8.290 nan 0.000 0.417 48 L N -0.129 120.979 121.223 -0.193 0.000 2.187 48 L HA -0.238 4.102 4.340 0.000 0.000 0.213 48 L C 2.116 179.006 176.870 0.033 0.000 1.100 48 L CA 1.229 56.092 54.840 0.037 0.000 0.765 48 L CB -0.718 41.400 42.059 0.097 0.000 0.904 48 L HN 0.313 nan 8.230 nan 0.000 0.437 49 K N -0.050 120.306 120.400 -0.074 0.000 2.288 49 K HA -0.028 4.292 4.320 0.000 0.000 0.201 49 K C 2.106 178.687 176.600 -0.031 0.000 1.048 49 K CA 0.995 57.248 56.287 -0.057 0.000 0.956 49 K CB -0.015 32.461 32.500 -0.040 0.000 0.746 49 K HN 0.284 nan 8.250 nan 0.000 0.461 50 A N 1.148 123.929 122.820 -0.064 0.000 2.030 50 A HA 0.110 4.431 4.320 0.000 0.000 0.215 50 A C 0.977 178.552 177.584 -0.015 0.000 1.164 50 A CA -0.020 52.001 52.037 -0.027 0.000 0.697 50 A CB -0.074 18.908 19.000 -0.031 0.000 0.827 50 A HN 0.088 nan 8.150 nan 0.000 0.457 51 I N 1.668 122.246 120.570 0.014 0.000 2.683 51 I HA 0.065 4.236 4.170 0.000 0.000 0.286 51 I C -2.226 173.966 176.117 0.124 0.000 1.175 51 I CA -1.542 59.767 61.300 0.016 0.000 1.429 51 I CB 0.438 38.465 38.000 0.045 0.000 1.371 51 I HN 0.067 nan 8.210 nan 0.000 0.569 52 P HA -0.012 nan 4.420 nan 0.000 0.264 52 P C 0.711 178.162 177.300 0.253 0.000 1.183 52 P CA 0.202 63.298 63.100 -0.007 0.000 0.763 52 P CB 0.484 32.054 31.700 -0.218 0.000 0.807 53 T N 0.992 115.681 114.554 0.224 0.000 2.699 53 T HA -0.190 4.160 4.350 0.000 0.000 0.268 53 T C 1.169 176.070 174.700 0.335 0.000 1.036 53 T CA 1.900 64.162 62.100 0.270 0.000 1.147 53 T CB -0.723 68.210 68.868 0.107 0.000 0.862 53 T HN 0.632 nan 8.240 nan 0.000 0.446 54 D N -0.265 120.295 120.400 0.267 0.000 2.392 54 D HA -0.119 4.521 4.640 0.000 0.000 0.228 54 D C 0.978 177.446 176.300 0.279 0.000 1.003 54 D CA 0.592 54.737 54.000 0.241 0.000 0.917 54 D CB -0.298 40.614 40.800 0.188 0.000 0.890 54 D HN 0.381 nan 8.370 nan 0.000 0.532 55 Y N -0.404 119.934 120.300 0.062 0.000 2.482 55 Y HA 0.249 4.800 4.550 0.001 0.000 0.270 55 Y C 0.275 176.028 175.900 -0.246 0.000 1.152 55 Y CA -0.558 57.478 58.100 -0.106 0.000 1.292 55 Y CB 0.035 38.373 38.460 -0.204 0.000 1.070 55 Y HN -0.185 nan 8.280 nan 0.000 0.528 56 F N 0.346 120.374 119.950 0.130 0.000 2.422 56 F HA 0.260 4.788 4.527 0.000 0.000 0.333 56 F C 0.536 176.358 175.800 0.037 0.000 1.095 56 F CA -1.293 56.745 58.000 0.064 0.000 1.038 56 F CB 0.563 39.591 39.000 0.046 0.000 1.156 56 F HN -0.205 nan 8.300 nan 0.000 0.483 57 N N 3.986 122.797 118.700 0.186 0.000 2.442 57 N HA 0.166 4.906 4.740 0.000 0.000 0.265 57 N C -2.043 173.540 175.510 0.122 0.000 1.138 57 N CA -1.831 51.287 53.050 0.112 0.000 0.956 57 N CB 1.445 39.975 38.487 0.071 0.000 1.067 57 N HN 0.205 nan 8.380 nan 0.000 0.474 58 P HA -0.122 nan 4.420 nan 0.000 0.216 58 P C -0.297 177.032 177.300 0.048 0.000 1.150 58 P CA 1.346 64.485 63.100 0.065 0.000 0.837 58 P CB 0.084 31.814 31.700 0.051 0.000 0.786 59 E N -1.708 118.520 120.200 0.046 0.000 2.464 59 E HA 0.263 4.614 4.350 0.000 0.000 0.260 59 E C 0.415 177.039 176.600 0.040 0.000 1.318 59 E CA -0.140 56.281 56.400 0.036 0.000 1.571 59 E CB -0.168 29.552 29.700 0.032 0.000 1.525 59 E HN -0.055 nan 8.360 nan 0.000 0.449 60 T N -0.993 113.587 114.554 0.044 0.000 3.704 60 T HA 0.147 4.498 4.350 0.000 0.000 0.314 60 T C 1.128 175.858 174.700 0.050 0.000 0.871 60 T CA 0.735 62.861 62.100 0.043 0.000 1.055 60 T CB -0.440 68.456 68.868 0.046 0.000 1.091 60 T HN 0.693 nan 8.240 nan 0.000 0.619 61 G N 1.347 110.197 108.800 0.083 0.000 2.175 61 G HA2 -0.220 3.740 3.960 0.000 0.000 0.244 61 G HA3 -0.220 3.740 3.960 0.000 0.000 0.244 61 G C 0.357 175.383 174.900 0.209 0.000 0.982 61 G CA 1.168 46.329 45.100 0.102 0.000 0.641 61 G HN 1.436 nan 8.290 nan 0.000 0.527 62 T N -0.999 113.655 114.554 0.167 0.000 2.884 62 T HA 0.755 5.105 4.350 0.000 0.000 0.277 62 T C 0.651 175.416 174.700 0.108 0.000 0.976 62 T CA -0.827 61.352 62.100 0.131 0.000 0.956 62 T CB 1.721 70.608 68.868 0.031 0.000 1.113 62 T HN 0.450 nan 8.240 nan 0.000 0.554 63 L N 1.315 122.499 121.223 -0.066 0.000 2.395 63 L HA 0.436 4.777 4.340 0.000 0.000 0.269 63 L C 1.120 177.924 176.870 -0.111 0.000 1.133 63 L CA -1.082 53.626 54.840 -0.220 0.000 0.812 63 L CB 0.712 42.602 42.059 -0.281 0.000 1.125 63 L HN 0.742 nan 8.230 nan 0.000 0.452 64 R N 2.348 122.782 120.500 -0.110 0.000 2.637 64 R HA 0.389 4.729 4.340 0.000 0.000 0.269 64 R C -0.368 175.886 176.300 -0.077 0.000 1.089 64 R CA -0.911 55.149 56.100 -0.067 0.000 1.177 64 R CB 0.370 30.631 30.300 -0.066 0.000 1.091 64 R HN 0.304 nan 8.270 nan 0.000 0.540 65 I N 2.308 122.857 120.570 -0.035 0.000 2.752 65 I HA -0.046 4.125 4.170 0.000 0.000 0.289 65 I C 0.283 176.386 176.117 -0.023 0.000 1.197 65 I CA 0.429 61.724 61.300 -0.008 0.000 1.432 65 I CB -0.510 37.511 38.000 0.034 0.000 1.359 65 I HN 0.494 nan 8.210 nan 0.000 0.571 66 L N 6.577 127.819 121.223 0.031 0.000 2.334 66 L HA 0.400 4.740 4.340 0.000 0.000 0.276 66 L C 0.445 177.409 176.870 0.157 0.000 1.014 66 L CA -0.714 54.148 54.840 0.037 0.000 0.815 66 L CB 1.511 43.620 42.059 0.083 0.000 1.268 66 L HN 0.550 nan 8.230 nan 0.000 0.428 67 Q N 1.012 120.818 119.800 0.010 0.000 2.407 67 Q HA 0.037 4.377 4.340 0.000 0.000 0.214 67 Q C 0.870 176.691 176.000 -0.300 0.000 1.043 67 Q CA -0.216 55.567 55.803 -0.033 0.000 0.983 67 Q CB 1.223 29.916 28.738 -0.076 0.000 1.211 67 Q HN 0.634 nan 8.270 nan 0.000 0.564 68 E N 0.983 120.909 120.200 -0.456 0.000 2.049 68 E HA -0.274 4.076 4.350 0.000 0.000 0.198 68 E C 1.213 177.220 176.600 -0.989 0.000 1.007 68 E CA 1.690 57.420 56.400 -1.117 0.000 0.809 68 E CB 0.152 29.489 29.700 -0.605 0.000 0.749 68 E HN 0.550 nan 8.360 nan 0.000 0.450 69 E N -0.011 119.905 120.200 -0.472 0.000 2.204 69 E HA -0.188 4.162 4.350 0.000 0.000 0.195 69 E C 2.059 178.541 176.600 -0.196 0.000 0.990 69 E CA 0.915 57.142 56.400 -0.288 0.000 0.821 69 E CB -0.008 29.598 29.700 -0.156 0.000 0.750 69 E HN 0.411 nan 8.360 nan 0.000 0.477 70 E N 0.549 120.635 120.200 -0.191 0.000 2.016 70 E HA -0.131 4.219 4.350 0.000 0.000 0.190 70 E C 2.168 178.838 176.600 0.116 0.000 0.985 70 E CA 1.186 57.578 56.400 -0.013 0.000 0.802 70 E CB -0.238 29.395 29.700 -0.111 0.000 0.762 70 E HN 0.499 nan 8.360 nan 0.000 0.448 71 W N 1.191 122.519 121.300 0.048 0.000 2.374 71 W HA -0.071 4.589 4.660 0.000 0.000 0.288 71 W C 1.573 178.126 176.519 0.057 0.000 1.218 71 W CA 0.291 57.665 57.345 0.048 0.000 1.245 71 W CB -0.675 28.792 29.460 0.012 0.000 1.126 71 W HN -0.038 nan 8.180 nan 0.000 0.545 72 R N 0.940 121.505 120.500 0.109 0.000 2.096 72 R HA -0.058 4.283 4.340 0.000 0.000 0.235 72 R C 2.812 179.174 176.300 0.103 0.000 1.127 72 R CA 1.574 57.740 56.100 0.111 0.000 0.968 72 R CB -0.962 29.268 30.300 -0.115 0.000 0.861 72 R HN 0.321 nan 8.270 nan 0.000 0.440 73 G N 0.722 109.565 108.800 0.071 0.000 2.471 73 G HA2 -0.171 3.789 3.960 0.000 0.000 0.219 73 G HA3 -0.171 3.789 3.960 0.000 0.000 0.219 73 G C 1.354 176.306 174.900 0.087 0.000 1.125 73 G CA 0.184 45.327 45.100 0.070 0.000 0.775 73 G HN 0.157 nan 8.290 nan 0.000 0.548 74 L N -0.358 120.944 121.223 0.131 0.000 2.395 74 L HA 0.210 4.550 4.340 0.000 0.000 0.218 74 L C 2.179 179.115 176.870 0.109 0.000 1.130 74 L CA 0.797 55.699 54.840 0.104 0.000 0.826 74 L CB 0.106 42.241 42.059 0.126 0.000 0.941 74 L HN 0.425 nan 8.230 nan 0.000 0.451 75 G N -0.147 108.737 108.800 0.140 0.000 2.255 75 G HA2 -0.203 3.758 3.960 0.000 0.000 0.196 75 G HA3 -0.203 3.758 3.960 0.000 0.000 0.196 75 G C 0.092 175.108 174.900 0.193 0.000 0.998 75 G CA -0.550 44.636 45.100 0.143 0.000 0.656 75 G HN 0.104 nan 8.290 nan 0.000 0.490 76 I N 2.708 123.423 120.570 0.241 0.000 2.618 76 I HA 0.417 4.587 4.170 0.000 0.000 0.284 76 I C 0.557 176.904 176.117 0.384 0.000 1.146 76 I CA 0.845 62.329 61.300 0.307 0.000 1.425 76 I CB 1.252 39.390 38.000 0.229 0.000 1.383 76 I HN 0.036 nan 8.210 nan 0.000 0.562 77 T N 7.158 121.896 114.554 0.307 0.000 2.812 77 T HA 0.653 5.003 4.350 0.000 0.000 0.282 77 T C -0.428 174.339 174.700 0.112 0.000 0.990 77 T CA -0.728 61.499 62.100 0.212 0.000 0.960 77 T CB 1.077 69.987 68.868 0.069 0.000 0.948 77 T HN 0.542 nan 8.240 nan 0.000 0.438 78 Q N 0.978 120.928 119.800 0.250 0.000 2.685 78 Q HA 0.486 4.827 4.340 0.000 0.000 0.301 78 Q C -0.638 175.590 176.000 0.379 0.000 0.924 78 Q CA -1.047 54.858 55.803 0.170 0.000 0.755 78 Q CB 1.700 30.386 28.738 -0.087 0.000 1.470 78 Q HN 0.573 nan 8.270 nan 0.000 0.434 79 S N 0.347 116.333 115.700 0.476 0.000 2.612 79 S HA 0.069 4.540 4.470 0.000 0.000 0.253 79 S C 0.879 175.736 174.600 0.427 0.000 1.346 79 S CA -0.278 58.143 58.200 0.369 0.000 0.976 79 S CB 0.192 63.546 63.200 0.258 0.000 0.949 79 S HN 0.457 nan 8.310 nan 0.000 0.584 80 L N 1.186 122.553 121.223 0.241 0.000 2.209 80 L HA 0.203 4.544 4.340 0.000 0.000 0.207 80 L C 2.410 179.398 176.870 0.197 0.000 1.094 80 L CA 1.411 56.384 54.840 0.222 0.000 0.790 80 L CB -1.349 40.775 42.059 0.108 0.000 0.932 80 L HN 0.857 nan 8.230 nan 0.000 0.447 81 G N -1.744 107.085 108.800 0.050 0.000 2.559 81 G HA2 -0.220 3.740 3.960 0.000 0.000 0.216 81 G HA3 -0.220 3.740 3.960 0.000 0.000 0.216 81 G C 0.136 175.007 174.900 -0.047 0.000 1.126 81 G CA -0.344 44.722 45.100 -0.057 0.000 0.778 81 G HN 0.240 nan 8.290 nan 0.000 0.543 82 W N 0.994 122.363 121.300 0.115 0.000 2.210 82 W HA 0.482 5.142 4.660 0.001 0.000 0.330 82 W C 0.343 176.934 176.519 0.120 0.000 1.334 82 W CA -0.550 56.832 57.345 0.061 0.000 1.227 82 W CB 0.681 30.106 29.460 -0.058 0.000 1.178 82 W HN 0.027 nan 8.180 nan 0.000 0.560 83 E N 2.649 123.065 120.200 0.358 0.000 2.266 83 E HA 0.346 4.696 4.350 0.000 0.000 0.268 83 E C -0.945 175.792 176.600 0.228 0.000 0.879 83 E CA -1.233 55.333 56.400 0.277 0.000 0.762 83 E CB 2.246 32.072 29.700 0.211 0.000 1.199 83 E HN 0.364 nan 8.360 nan 0.000 0.422 84 M N 3.728 123.421 119.600 0.156 0.000 2.216 84 M HA 0.334 4.814 4.480 0.000 0.000 0.356 84 M C -1.446 174.919 176.300 0.109 0.000 1.205 84 M CA -0.315 55.002 55.300 0.027 0.000 1.122 84 M CB 0.344 32.935 32.600 -0.014 0.000 1.571 84 M HN 0.614 nan 8.290 nan 0.000 0.464 85 Y N 1.256 121.551 120.300 -0.009 0.000 2.665 85 Y HA 0.802 5.352 4.550 0.001 0.000 0.336 85 Y C -1.448 174.409 175.900 -0.072 0.000 1.085 85 Y CA -1.252 56.836 58.100 -0.020 0.000 1.096 85 Y CB 1.148 39.592 38.460 -0.027 0.000 1.301 85 Y HN 0.602 nan 8.280 nan 0.000 0.493 86 E N 0.596 120.847 120.200 0.086 0.000 2.266 86 E HA 0.532 4.882 4.350 0.000 0.000 0.268 86 E C -1.496 174.877 176.600 -0.379 0.000 0.879 86 E CA -1.264 55.046 56.400 -0.151 0.000 0.762 86 E CB 3.022 32.658 29.700 -0.106 0.000 1.199 86 E HN 0.524 nan 8.360 nan 0.000 0.422 87 V N 3.262 123.021 119.914 -0.258 0.000 2.637 87 V HA 0.045 4.165 4.120 0.000 0.000 0.296 87 V C -0.274 175.611 176.094 -0.348 0.000 1.046 87 V CA 0.010 62.169 62.300 -0.235 0.000 1.066 87 V CB 0.346 32.114 31.823 -0.092 0.000 0.968 87 V HN 0.595 nan 8.190 nan 0.000 0.483 88 H N 3.293 122.389 119.070 0.042 0.000 2.551 88 H HA 0.404 4.961 4.556 0.001 0.000 0.321 88 H C -0.378 174.956 175.328 0.011 0.000 1.028 88 H CA -0.574 55.490 56.048 0.026 0.000 1.215 88 H CB 1.524 31.303 29.762 0.028 0.000 1.414 88 H HN 0.385 nan 8.280 nan 0.000 0.480 89 V N 6.315 126.303 119.914 0.124 0.000 2.583 89 V HA 0.125 4.245 4.120 0.000 0.000 0.287 89 V C -1.184 174.942 176.094 0.054 0.000 1.051 89 V CA -1.118 61.218 62.300 0.060 0.000 1.010 89 V CB 0.770 32.617 31.823 0.040 0.000 0.988 89 V HN 0.694 nan 8.190 nan 0.000 0.478 90 P HA 0.283 nan 4.420 nan 0.000 0.275 90 P C -0.559 176.749 177.300 0.014 0.000 1.266 90 P CA -0.645 62.459 63.100 0.008 0.000 0.793 90 P CB 0.737 32.422 31.700 -0.024 0.000 1.074 91 E N 0.713 120.923 120.200 0.017 0.000 2.398 91 E HA 0.054 4.404 4.350 0.000 0.000 0.263 91 E C -1.636 175.011 176.600 0.079 0.000 1.046 91 E CA -0.984 55.466 56.400 0.084 0.000 0.908 91 E CB -0.517 29.302 29.700 0.197 0.000 0.963 91 E HN 0.317 nan 8.360 nan 0.000 0.431 92 P HA -0.203 nan 4.420 nan 0.000 0.222 92 P C 0.353 177.731 177.300 0.130 0.000 1.142 92 P CA 1.220 64.379 63.100 0.097 0.000 0.788 92 P CB 0.023 31.775 31.700 0.086 0.000 0.767 93 H N -2.198 116.878 119.070 0.011 0.000 2.517 93 H HA 0.290 4.846 4.556 0.000 0.000 0.282 93 H C 0.127 175.469 175.328 0.025 0.000 1.023 93 H CA -0.334 55.725 56.048 0.018 0.000 1.169 93 H CB -0.507 29.265 29.762 0.018 0.000 1.454 93 H HN 0.147 nan 8.280 nan 0.000 0.556 94 I N 2.462 122.901 120.570 -0.218 0.000 2.410 94 I HA 0.237 4.407 4.170 0.000 0.000 0.286 94 I C -0.586 175.476 176.117 -0.092 0.000 1.009 94 I CA -0.700 60.482 61.300 -0.197 0.000 1.111 94 I CB 2.102 39.953 38.000 -0.249 0.000 1.262 94 I HN -0.022 nan 8.210 nan 0.000 0.443 95 L N 6.870 128.067 121.223 -0.042 0.000 2.309 95 L HA 0.601 4.941 4.340 0.000 0.000 0.282 95 L C -0.571 176.176 176.870 -0.205 0.000 1.036 95 L CA -0.797 53.972 54.840 -0.119 0.000 0.806 95 L CB 1.415 43.461 42.059 -0.021 0.000 1.220 95 L HN 0.402 nan 8.230 nan 0.000 0.429 96 L N 2.661 123.642 121.223 -0.403 0.000 2.325 96 L HA 0.599 4.939 4.340 0.000 0.000 0.278 96 L C -0.857 175.601 176.870 -0.685 0.000 1.023 96 L CA -0.273 54.366 54.840 -0.335 0.000 0.811 96 L CB 1.335 43.282 42.059 -0.188 0.000 1.249 96 L HN 0.364 nan 8.230 nan 0.000 0.431 97 F N 1.280 121.224 119.950 -0.009 0.000 2.620 97 F HA 0.698 5.225 4.527 0.000 0.000 0.320 97 F C -0.245 175.552 175.800 -0.005 0.000 1.069 97 F CA -0.792 57.205 58.000 -0.007 0.000 0.953 97 F CB 2.194 41.191 39.000 -0.006 0.000 1.322 97 F HN 0.370 nan 8.300 nan 0.000 0.479 98 K N 0.828 121.340 120.400 0.185 0.000 2.575 98 K HA 0.812 5.132 4.320 0.000 0.000 0.279 98 K C -1.835 174.820 176.600 0.092 0.000 0.969 98 K CA -1.185 55.164 56.287 0.103 0.000 0.868 98 K CB 3.306 35.836 32.500 0.050 0.000 1.457 98 K HN 0.848 nan 8.250 nan 0.000 0.426 99 R N 0.663 121.201 120.500 0.063 0.000 2.710 99 R HA 0.318 4.658 4.340 0.000 0.000 0.270 99 R C -1.227 175.096 176.300 0.038 0.000 1.021 99 R CA -1.031 55.099 56.100 0.049 0.000 0.889 99 R CB 1.682 32.008 30.300 0.043 0.000 1.243 99 R HN 0.607 nan 8.270 nan 0.000 0.464 100 E N 2.568 122.787 120.200 0.033 0.000 2.324 100 E HA 0.096 4.446 4.350 0.000 0.000 0.271 100 E C -0.653 175.969 176.600 0.037 0.000 1.028 100 E CA 0.003 56.422 56.400 0.032 0.000 0.890 100 E CB 0.879 30.595 29.700 0.027 0.000 1.004 100 E HN 0.393 nan 8.360 nan 0.000 0.431 101 K N 2.809 123.236 120.400 0.045 0.000 2.336 101 K HA 0.017 4.338 4.320 0.000 0.000 0.262 101 K C 0.180 176.821 176.600 0.069 0.000 0.992 101 K CA 0.300 56.621 56.287 0.057 0.000 0.927 101 K CB 0.339 32.885 32.500 0.077 0.000 0.956 101 K HN 0.509 nan 8.250 nan 0.000 0.495 102 D N 1.384 121.824 120.400 0.067 0.000 2.505 102 D HA 0.147 4.787 4.640 0.000 0.000 0.249 102 D C -0.839 175.523 176.300 0.103 0.000 1.082 102 D CA -0.510 53.535 54.000 0.076 0.000 0.839 102 D CB 1.063 41.886 40.800 0.038 0.000 1.317 102 D HN 0.365 nan 8.370 nan 0.000 0.497 103 Y N 0.693 120.995 120.300 0.004 0.000 2.612 103 Y HA 0.460 5.010 4.550 0.001 0.000 0.334 103 Y C 0.684 176.586 175.900 0.003 0.000 1.227 103 Y CA -0.010 58.092 58.100 0.003 0.000 1.356 103 Y CB 0.844 39.306 38.460 0.004 0.000 1.534 103 Y HN 0.660 nan 8.280 nan 0.000 0.576 104 Q N 1.241 121.097 119.800 0.095 0.000 2.633 104 Q HA 0.972 5.312 4.340 0.000 0.000 0.292 104 Q C -1.161 174.979 176.000 0.233 0.000 1.089 104 Q CA -0.397 55.450 55.803 0.074 0.000 0.811 104 Q CB 2.516 31.208 28.738 -0.076 0.000 1.472 104 Q HN 0.705 nan 8.270 nan 0.000 0.464 105 M N 0.000 119.676 119.600 0.126 0.000 2.572 105 M HA 0.000 4.480 4.480 0.000 0.000 0.227 105 M CA 0.000 55.371 55.300 0.118 0.000 0.988 105 M CB 0.000 32.663 32.600 0.105 0.000 1.302 105 M HN 0.000 nan 8.290 nan 0.000 0.411