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 1eef_1_L DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.592 177.584 0.014 0.000 1.274 1 A CA 0.000 52.046 52.037 0.016 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 P HA 0.242 nan 4.420 nan 0.000 0.269 2 P C -0.228 177.079 177.300 0.013 0.000 1.215 2 P CA 0.122 63.232 63.100 0.017 0.000 0.780 2 P CB 0.635 32.353 31.700 0.030 0.000 0.898 3 Q N -0.418 119.386 119.800 0.007 0.000 2.317 3 Q HA 0.102 4.442 4.340 -0.000 0.000 0.220 3 Q C 0.603 176.603 176.000 0.000 0.000 0.873 3 Q CA 0.492 56.297 55.803 0.003 0.000 0.936 3 Q CB 0.621 29.360 28.738 0.001 0.000 1.105 3 Q HN 0.707 nan 8.270 nan 0.000 0.520 4 T N -3.376 111.178 114.554 -0.001 0.000 2.865 4 T HA 0.416 4.766 4.350 -0.000 0.000 0.294 4 T C 0.686 175.381 174.700 -0.008 0.000 1.119 4 T CA -0.819 61.277 62.100 -0.007 0.000 1.007 4 T CB 1.386 70.248 68.868 -0.010 0.000 1.225 4 T HN 0.042 nan 8.240 nan 0.000 0.515 5 I N 0.507 121.065 120.570 -0.019 0.000 2.315 5 I HA -0.116 4.054 4.170 -0.000 0.000 0.248 5 I C 2.214 178.313 176.117 -0.029 0.000 1.117 5 I CA 1.545 62.827 61.300 -0.031 0.000 1.404 5 I CB -0.216 37.755 38.000 -0.048 0.000 1.071 5 I HN 0.853 nan 8.210 nan 0.000 0.419 6 T N 0.236 114.774 114.554 -0.027 0.000 2.746 6 T HA -0.241 4.109 4.350 -0.000 0.000 0.267 6 T C 1.719 176.414 174.700 -0.008 0.000 1.039 6 T CA 1.747 63.832 62.100 -0.025 0.000 1.142 6 T CB -0.230 68.622 68.868 -0.026 0.000 0.866 6 T HN 0.486 nan 8.240 nan 0.000 0.444 7 E N 0.641 120.839 120.200 -0.003 0.000 2.051 7 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 7 E C 2.232 178.847 176.600 0.024 0.000 0.991 7 E CA 0.903 57.307 56.400 0.005 0.000 0.799 7 E CB -0.228 29.474 29.700 0.003 0.000 0.748 7 E HN 0.437 nan 8.360 nan 0.000 0.449 8 L N 0.358 121.603 121.223 0.036 0.000 2.017 8 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 8 L C 2.661 179.622 176.870 0.151 0.000 1.073 8 L CA 1.583 56.476 54.840 0.088 0.000 0.745 8 L CB -0.404 41.696 42.059 0.068 0.000 0.894 8 L HN 0.383 nan 8.230 nan 0.000 0.432 9 c N -0.390 118.250 118.600 0.068 0.000 2.413 9 c HA -0.152 4.418 4.570 -0.000 0.000 0.276 9 c C 2.941 177.100 174.090 0.113 0.000 1.248 9 c CA 1.476 57.839 56.329 0.056 0.000 1.742 9 c CB -0.853 41.630 42.510 -0.045 0.000 2.017 9 c HN 0.656 nan 8.230 nan 0.000 0.481 10 S N 0.212 115.948 115.700 0.059 0.000 2.595 10 S HA -0.101 4.369 4.470 -0.000 0.000 0.235 10 S C 1.394 176.010 174.600 0.027 0.000 0.974 10 S CA 0.810 59.033 58.200 0.038 0.000 0.942 10 S CB -0.456 62.751 63.200 0.010 0.000 0.766 10 S HN 0.724 nan 8.310 nan 0.000 0.536 11 E N -0.465 119.750 120.200 0.026 0.000 2.442 11 E HA 0.047 4.396 4.350 -0.000 0.000 0.195 11 E C -0.685 175.721 176.600 -0.324 0.000 1.030 11 E CA 0.394 56.698 56.400 -0.161 0.000 0.869 11 E CB 0.259 29.800 29.700 -0.266 0.000 0.857 11 E HN 0.515 nan 8.360 nan 0.000 0.505 12 Y N 0.312 120.643 120.300 0.051 0.000 2.409 12 Y HA 0.345 4.895 4.550 0.000 0.000 0.339 12 Y C 0.624 176.593 175.900 0.115 0.000 1.033 12 Y CA -1.032 57.137 58.100 0.115 0.000 1.094 12 Y CB 1.033 39.598 38.460 0.176 0.000 1.210 12 Y HN -0.282 nan 8.280 nan 0.000 0.456 13 R N 1.653 122.316 120.500 0.272 0.000 2.707 13 R HA 0.075 4.415 4.340 -0.000 0.000 0.270 13 R C 0.201 176.669 176.300 0.280 0.000 1.083 13 R CA -0.042 56.180 56.100 0.203 0.000 1.182 13 R CB 0.178 30.567 30.300 0.147 0.000 1.084 13 R HN 0.875 nan 8.270 nan 0.000 0.528 14 N N -0.389 118.434 118.700 0.205 0.000 2.714 14 N HA -0.188 4.552 4.740 -0.000 0.000 0.250 14 N C -0.246 175.423 175.510 0.264 0.000 1.117 14 N CA 1.703 54.891 53.050 0.230 0.000 0.719 14 N CB -1.332 37.308 38.487 0.256 0.000 1.081 14 N HN 0.786 nan 8.380 nan 0.000 0.557 15 T N -2.871 111.784 114.554 0.167 0.000 2.938 15 T HA 0.661 5.011 4.350 -0.000 0.000 0.285 15 T C -0.235 174.474 174.700 0.015 0.000 1.028 15 T CA -0.657 61.462 62.100 0.032 0.000 1.005 15 T CB 3.266 72.057 68.868 -0.127 0.000 1.157 15 T HN 0.232 nan 8.240 nan 0.000 0.550 16 Q N 0.233 120.017 119.800 -0.027 0.000 2.479 16 Q HA 0.448 4.788 4.340 -0.000 0.000 0.276 16 Q C -1.908 174.062 176.000 -0.050 0.000 0.989 16 Q CA -0.887 54.895 55.803 -0.034 0.000 0.864 16 Q CB 2.014 30.753 28.738 0.002 0.000 1.444 16 Q HN 0.693 nan 8.270 nan 0.000 0.388 17 I N 3.083 123.592 120.570 -0.101 0.000 2.396 17 I HA 0.318 4.487 4.170 -0.000 0.000 0.292 17 I C -0.948 175.090 176.117 -0.131 0.000 0.999 17 I CA -0.254 60.994 61.300 -0.087 0.000 1.310 17 I CB 0.831 38.779 38.000 -0.086 0.000 1.404 17 I HN 0.671 nan 8.210 nan 0.000 0.496 18 Y N 3.098 123.328 120.300 -0.118 0.000 2.338 18 Y HA 0.233 4.783 4.550 -0.000 0.000 0.333 18 Y C 0.439 176.256 175.900 -0.139 0.000 0.968 18 Y CA -0.528 57.514 58.100 -0.098 0.000 1.123 18 Y CB 1.950 40.349 38.460 -0.101 0.000 1.165 18 Y HN 0.393 nan 8.280 nan 0.000 0.452 19 T N 5.941 120.516 114.554 0.035 0.000 2.739 19 T HA 0.184 4.534 4.350 -0.000 0.000 0.298 19 T C 1.263 175.931 174.700 -0.053 0.000 0.929 19 T CA -0.113 61.972 62.100 -0.026 0.000 1.014 19 T CB 0.136 68.986 68.868 -0.031 0.000 0.914 19 T HN 0.453 nan 8.240 nan 0.000 0.509 20 I N 2.709 123.191 120.570 -0.147 0.000 2.270 20 I HA 0.020 4.190 4.170 -0.000 0.000 0.239 20 I C 1.654 177.671 176.117 -0.166 0.000 1.080 20 I CA 0.696 61.826 61.300 -0.283 0.000 1.383 20 I CB -1.191 36.473 38.000 -0.559 0.000 1.097 20 I HN 0.811 nan 8.210 nan 0.000 0.420 21 N N 2.401 121.036 118.700 -0.108 0.000 2.699 21 N HA -0.226 4.513 4.740 -0.000 0.000 0.256 21 N C -0.706 174.790 175.510 -0.024 0.000 0.993 21 N CA 0.554 53.575 53.050 -0.049 0.000 0.759 21 N CB -0.486 37.982 38.487 -0.032 0.000 0.906 21 N HN 0.504 nan 8.380 nan 0.000 0.541 22 D N -0.223 120.171 120.400 -0.011 0.000 2.694 22 D HA 0.216 4.856 4.640 -0.000 0.000 0.260 22 D C -1.052 175.362 176.300 0.190 0.000 1.250 22 D CA -0.575 53.471 54.000 0.077 0.000 0.763 22 D CB 1.092 41.950 40.800 0.097 0.000 1.311 22 D HN 0.341 nan 8.370 nan 0.000 0.420 23 K N 1.069 121.594 120.400 0.209 0.000 2.107 23 K HA 0.497 4.817 4.320 -0.000 0.000 0.251 23 K C 0.191 177.005 176.600 0.358 0.000 1.012 23 K CA -0.652 55.771 56.287 0.227 0.000 0.920 23 K CB 0.859 33.420 32.500 0.101 0.000 1.033 23 K HN 0.386 nan 8.250 nan 0.000 0.478 24 I N 2.390 123.107 120.570 0.245 0.000 2.588 24 I HA -0.105 4.065 4.170 -0.000 0.000 0.283 24 I C 1.245 177.416 176.117 0.091 0.000 1.119 24 I CA -0.288 61.006 61.300 -0.010 0.000 1.419 24 I CB 0.784 38.844 38.000 0.100 0.000 1.394 24 I HN 0.663 nan 8.210 nan 0.000 0.562 25 L N 6.061 127.251 121.223 -0.056 0.000 2.102 25 L HA 0.092 4.432 4.340 -0.000 0.000 0.202 25 L C 0.874 177.811 176.870 0.111 0.000 1.076 25 L CA 1.267 56.146 54.840 0.064 0.000 0.761 25 L CB 0.019 42.094 42.059 0.027 0.000 0.921 25 L HN 0.741 nan 8.230 nan 0.000 0.444 26 S N -1.977 113.692 115.700 -0.052 0.000 2.546 26 S HA 0.467 4.937 4.470 -0.000 0.000 0.274 26 S C -1.266 173.168 174.600 -0.278 0.000 1.121 26 S CA -0.612 57.501 58.200 -0.144 0.000 0.887 26 S CB 1.300 64.434 63.200 -0.110 0.000 1.094 26 S HN 0.197 nan 8.310 nan 0.000 0.474 27 Y N 1.322 121.255 120.300 -0.612 0.000 2.376 27 Y HA 0.679 5.229 4.550 -0.000 0.000 0.340 27 Y C -0.956 174.745 175.900 -0.332 0.000 0.965 27 Y CA -0.167 57.616 58.100 -0.528 0.000 1.078 27 Y CB 2.186 40.138 38.460 -0.847 0.000 1.193 27 Y HN 0.861 nan 8.280 nan 0.000 0.452 28 T N 6.389 120.464 114.554 -0.799 0.000 2.881 28 T HA 0.322 4.672 4.350 -0.000 0.000 0.290 28 T C -1.575 172.712 174.700 -0.689 0.000 1.000 28 T CA -0.804 60.959 62.100 -0.561 0.000 0.978 28 T CB 1.444 70.128 68.868 -0.307 0.000 0.997 28 T HN 0.690 nan 8.240 nan 0.000 0.443 29 E N 1.673 121.609 120.200 -0.439 0.000 2.256 29 E HA 0.566 4.916 4.350 -0.000 0.000 0.268 29 E C -1.379 175.145 176.600 -0.127 0.000 0.877 29 E CA -0.556 55.679 56.400 -0.275 0.000 0.757 29 E CB 1.561 31.190 29.700 -0.119 0.000 1.183 29 E HN 0.532 nan 8.360 nan 0.000 0.418 30 S N 4.045 119.688 115.700 -0.095 0.000 2.521 30 S HA 0.405 4.875 4.470 -0.000 0.000 0.295 30 S C 0.146 174.726 174.600 -0.033 0.000 1.098 30 S CA -0.651 57.514 58.200 -0.058 0.000 0.999 30 S CB 0.965 64.129 63.200 -0.060 0.000 1.034 30 S HN 0.670 nan 8.310 nan 0.000 0.483 31 M N 3.456 123.044 119.600 -0.021 0.000 2.412 31 M HA 0.595 5.075 4.480 -0.000 0.000 0.315 31 M C 0.408 176.700 176.300 -0.012 0.000 1.092 31 M CA -0.573 54.720 55.300 -0.012 0.000 0.974 31 M CB 0.289 32.886 32.600 -0.005 0.000 1.437 31 M HN 0.488 nan 8.290 nan 0.000 0.524 32 A N 1.793 124.603 122.820 -0.017 0.000 2.511 32 A HA 0.548 4.868 4.320 -0.000 0.000 0.242 32 A C 0.887 178.463 177.584 -0.012 0.000 1.069 32 A CA 0.172 52.200 52.037 -0.015 0.000 0.763 32 A CB -0.325 18.664 19.000 -0.019 0.000 1.001 32 A HN 0.630 nan 8.150 nan 0.000 0.498 33 G N 1.248 110.042 108.800 -0.009 0.000 2.265 33 G HA2 0.351 4.311 3.960 -0.000 0.000 0.240 33 G HA3 0.351 4.311 3.960 -0.000 0.000 0.240 33 G C 0.612 175.508 174.900 -0.007 0.000 1.270 33 G CA 0.310 45.406 45.100 -0.007 0.000 0.901 33 G HN 0.958 nan 8.290 nan 0.000 0.507 34 K N 0.479 120.876 120.400 -0.005 0.000 3.584 34 K HA -0.155 4.165 4.320 -0.000 0.000 0.300 34 K C 0.963 177.560 176.600 -0.005 0.000 1.285 34 K CA 1.403 57.688 56.287 -0.004 0.000 1.008 34 K CB -0.841 31.656 32.500 -0.005 0.000 1.271 34 K HN 0.606 nan 8.250 nan 0.000 0.447 35 R N 1.171 121.666 120.500 -0.009 0.000 2.727 35 R HA 0.135 4.475 4.340 -0.000 0.000 0.410 35 R C -0.688 175.601 176.300 -0.018 0.000 1.101 35 R CA -0.234 55.857 56.100 -0.014 0.000 1.045 35 R CB 0.466 30.754 30.300 -0.020 0.000 1.380 35 R HN 0.152 nan 8.270 nan 0.000 0.587 36 E N 2.414 122.607 120.200 -0.012 0.000 1.944 36 E HA 0.138 4.488 4.350 -0.000 0.000 0.272 36 E C 0.628 177.219 176.600 -0.016 0.000 1.195 36 E CA 0.276 56.668 56.400 -0.014 0.000 0.926 36 E CB 0.246 29.942 29.700 -0.007 0.000 1.051 36 E HN 0.279 nan 8.360 nan 0.000 0.404 37 M N -0.977 118.604 119.600 -0.031 0.000 2.924 37 M HA 0.677 5.157 4.480 -0.000 0.000 0.271 37 M C -1.369 174.882 176.300 -0.081 0.000 1.280 37 M CA -1.210 54.068 55.300 -0.036 0.000 0.813 37 M CB 1.495 34.080 32.600 -0.026 0.000 1.658 37 M HN -0.009 nan 8.290 nan 0.000 0.467 38 V N 1.349 121.209 119.914 -0.091 0.000 2.789 38 V HA 0.691 4.811 4.120 -0.000 0.000 0.311 38 V C -1.002 174.996 176.094 -0.160 0.000 1.073 38 V CA -0.525 61.660 62.300 -0.192 0.000 0.921 38 V CB 2.315 34.052 31.823 -0.143 0.000 1.009 38 V HN 0.731 nan 8.190 nan 0.000 0.426 39 I N 5.345 125.766 120.570 -0.248 0.000 2.582 39 I HA 0.615 4.784 4.170 -0.000 0.000 0.292 39 I C -0.688 175.307 176.117 -0.204 0.000 1.066 39 I CA -0.617 60.588 61.300 -0.159 0.000 1.053 39 I CB 2.060 39.971 38.000 -0.148 0.000 1.241 39 I HN 0.596 nan 8.210 nan 0.000 0.421 40 I N 1.944 122.449 120.570 -0.108 0.000 2.892 40 I HA 0.866 5.036 4.170 -0.000 0.000 0.306 40 I C -0.478 175.523 176.117 -0.193 0.000 1.078 40 I CA -0.392 60.809 61.300 -0.164 0.000 1.032 40 I CB 2.469 40.396 38.000 -0.122 0.000 1.229 40 I HN 0.610 nan 8.210 nan 0.000 0.435 41 T N 0.035 114.386 114.554 -0.339 0.000 2.883 41 T HA 0.736 5.086 4.350 -0.000 0.000 0.296 41 T C -1.061 173.322 174.700 -0.529 0.000 1.117 41 T CA -0.580 61.348 62.100 -0.287 0.000 1.006 41 T CB 1.824 70.602 68.868 -0.149 0.000 1.191 41 T HN 0.491 nan 8.240 nan 0.000 0.508 42 F N 0.222 120.206 119.950 0.057 0.000 2.593 42 F HA 0.607 5.134 4.527 -0.000 0.000 0.320 42 F C 1.604 177.432 175.800 0.046 0.000 1.060 42 F CA -1.429 56.616 58.000 0.075 0.000 0.940 42 F CB 2.275 41.336 39.000 0.103 0.000 1.268 42 F HN 0.761 nan 8.300 nan 0.000 0.475 43 K N 0.396 120.945 120.400 0.248 0.000 2.218 43 K HA -0.196 4.124 4.320 -0.000 0.000 0.205 43 K C 1.869 178.546 176.600 0.128 0.000 1.046 43 K CA 1.983 58.357 56.287 0.146 0.000 0.933 43 K CB -0.125 32.454 32.500 0.131 0.000 0.728 43 K HN 0.721 nan 8.250 nan 0.000 0.454 44 S N -1.114 114.685 115.700 0.165 0.000 2.469 44 S HA -0.032 4.438 4.470 -0.000 0.000 0.238 44 S C 1.493 176.146 174.600 0.089 0.000 0.998 44 S CA 1.214 59.484 58.200 0.116 0.000 0.957 44 S CB -0.264 63.008 63.200 0.120 0.000 0.764 44 S HN 0.633 nan 8.310 nan 0.000 0.514 45 G N 0.084 108.939 108.800 0.091 0.000 2.213 45 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.226 45 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.226 45 G C -0.183 174.712 174.900 -0.009 0.000 0.992 45 G CA 0.019 45.140 45.100 0.034 0.000 0.632 45 G HN 0.519 nan 8.290 nan 0.000 0.511 46 E N 1.276 121.487 120.200 0.019 0.000 2.392 46 E HA 0.480 4.830 4.350 -0.000 0.000 0.264 46 E C -0.167 176.297 176.600 -0.226 0.000 1.024 46 E CA 0.607 56.906 56.400 -0.169 0.000 0.903 46 E CB 1.061 30.694 29.700 -0.112 0.000 0.963 46 E HN 0.233 nan 8.360 nan 0.000 0.432 47 T N 2.936 117.135 114.554 -0.592 0.000 2.886 47 T HA 0.607 4.957 4.350 -0.000 0.000 0.292 47 T C -0.777 173.476 174.700 -0.745 0.000 1.012 47 T CA -0.508 61.326 62.100 -0.443 0.000 0.982 47 T CB 0.429 69.141 68.868 -0.261 0.000 1.018 47 T HN 0.195 nan 8.240 nan 0.000 0.451 48 F N 1.371 121.312 119.950 -0.016 0.000 2.613 48 F HA 0.619 5.146 4.527 0.000 0.000 0.314 48 F C -0.037 175.756 175.800 -0.012 0.000 1.075 48 F CA -1.077 56.921 58.000 -0.002 0.000 0.945 48 F CB 2.094 41.115 39.000 0.034 0.000 1.310 48 F HN 0.503 nan 8.300 nan 0.000 0.467 49 Q N -0.094 119.840 119.800 0.223 0.000 2.451 49 Q HA 0.823 5.163 4.340 -0.000 0.000 0.281 49 Q C -2.122 173.961 176.000 0.138 0.000 1.099 49 Q CA -1.137 54.737 55.803 0.119 0.000 0.806 49 Q CB 2.607 31.391 28.738 0.076 0.000 1.419 49 Q HN 0.422 nan 8.270 nan 0.000 0.427 50 V N 2.137 122.103 119.914 0.087 0.000 2.328 50 V HA 0.203 4.323 4.120 -0.000 0.000 0.278 50 V C -0.178 175.966 176.094 0.082 0.000 1.021 50 V CA -0.477 61.880 62.300 0.096 0.000 0.838 50 V CB 0.984 32.842 31.823 0.058 0.000 0.999 50 V HN 0.771 nan 8.190 nan 0.000 0.447 51 E N 2.632 122.907 120.200 0.125 0.000 2.418 51 E HA 0.153 4.503 4.350 -0.000 0.000 0.261 51 E C -0.277 176.377 176.600 0.091 0.000 1.070 51 E CA -0.291 56.178 56.400 0.115 0.000 0.931 51 E CB 1.020 30.819 29.700 0.165 0.000 0.954 51 E HN 0.458 nan 8.360 nan 0.000 0.439 52 V N 4.031 123.990 119.914 0.075 0.000 2.740 52 V HA 0.025 4.145 4.120 -0.000 0.000 0.303 52 V C -2.036 174.126 176.094 0.113 0.000 1.054 52 V CA -1.157 61.175 62.300 0.055 0.000 1.106 52 V CB 0.424 32.268 31.823 0.035 0.000 0.957 52 V HN 0.615 nan 8.190 nan 0.000 0.486 53 P HA 0.291 nan 4.420 nan 0.000 0.267 53 P C 0.120 177.535 177.300 0.192 0.000 1.209 53 P CA 0.579 63.737 63.100 0.098 0.000 0.763 53 P CB 0.554 32.251 31.700 -0.005 0.000 0.816 54 G N 0.770 109.786 108.800 0.360 0.000 2.949 54 G HA2 0.367 4.327 3.960 -0.000 0.000 0.285 54 G HA3 0.367 4.327 3.960 -0.000 0.000 0.285 54 G C 0.907 175.819 174.900 0.021 0.000 1.395 54 G CA -0.283 44.871 45.100 0.091 0.000 0.901 54 G HN 0.325 nan 8.290 nan 0.000 0.519 55 S N -0.391 115.284 115.700 -0.042 0.000 2.419 55 S HA -0.218 4.252 4.470 -0.000 0.000 0.235 55 S C 1.939 176.474 174.600 -0.108 0.000 1.019 55 S CA 1.979 60.148 58.200 -0.052 0.000 0.982 55 S CB -0.273 62.898 63.200 -0.048 0.000 0.789 55 S HN 0.722 nan 8.310 nan 0.000 0.490 56 Q N 1.475 121.134 119.800 -0.234 0.000 2.436 56 Q HA -0.040 4.300 4.340 -0.000 0.000 0.209 56 Q C -0.306 175.500 176.000 -0.323 0.000 0.965 56 Q CA 0.888 56.500 55.803 -0.319 0.000 0.910 56 Q CB -0.780 27.683 28.738 -0.457 0.000 0.980 56 Q HN 0.789 nan 8.270 nan 0.000 0.491 57 H N 1.085 120.111 119.070 -0.073 0.000 2.472 57 H HA 0.482 5.038 4.556 -0.000 0.000 0.335 57 H C 0.294 175.610 175.328 -0.020 0.000 1.136 57 H CA -0.785 55.232 56.048 -0.051 0.000 1.264 57 H CB 1.291 31.028 29.762 -0.042 0.000 1.486 57 H HN 0.231 nan 8.280 nan 0.000 0.517 58 I N -1.298 119.354 120.570 0.138 0.000 2.783 58 I HA 0.273 4.443 4.170 -0.000 0.000 0.312 58 I C 0.320 176.480 176.117 0.072 0.000 0.988 58 I CA -0.706 60.644 61.300 0.083 0.000 1.182 58 I CB 1.319 39.363 38.000 0.073 0.000 1.368 58 I HN 0.498 nan 8.210 nan 0.000 0.511 59 D N 1.631 122.060 120.400 0.049 0.000 2.133 59 D HA -0.210 4.430 4.640 -0.000 0.000 0.195 59 D C 2.255 178.574 176.300 0.031 0.000 0.997 59 D CA 2.394 56.415 54.000 0.035 0.000 0.840 59 D CB 0.069 40.885 40.800 0.027 0.000 0.947 59 D HN 0.801 nan 8.370 nan 0.000 0.452 60 S N -0.464 115.260 115.700 0.039 0.000 2.465 60 S HA -0.205 4.265 4.470 -0.000 0.000 0.241 60 S C 1.685 176.307 174.600 0.036 0.000 1.000 60 S CA 0.783 59.006 58.200 0.038 0.000 0.964 60 S CB -0.289 62.941 63.200 0.049 0.000 0.763 60 S HN 0.346 nan 8.310 nan 0.000 0.512 61 Q N 0.271 120.094 119.800 0.038 0.000 2.398 61 Q HA 0.144 4.484 4.340 -0.000 0.000 0.204 61 Q C 1.979 177.955 176.000 -0.041 0.000 0.932 61 Q CA 0.137 55.948 55.803 0.013 0.000 0.916 61 Q CB -0.045 28.712 28.738 0.031 0.000 1.024 61 Q HN 0.326 nan 8.270 nan 0.000 0.504 62 K N 1.973 122.356 120.400 -0.029 0.000 2.000 62 K HA -0.219 4.101 4.320 -0.000 0.000 0.218 62 K C 1.640 178.219 176.600 -0.035 0.000 1.053 62 K CA 1.750 58.012 56.287 -0.040 0.000 0.946 62 K CB -0.032 32.461 32.500 -0.013 0.000 0.723 62 K HN 0.090 nan 8.250 nan 0.000 0.446 63 K N -0.279 120.112 120.400 -0.014 0.000 2.148 63 K HA -0.040 4.280 4.320 -0.000 0.000 0.204 63 K C 2.109 178.704 176.600 -0.009 0.000 1.050 63 K CA 0.960 57.242 56.287 -0.008 0.000 0.942 63 K CB -0.108 32.393 32.500 0.001 0.000 0.724 63 K HN 0.227 nan 8.250 nan 0.000 0.446 64 A N 1.442 124.256 122.820 -0.009 0.000 1.902 64 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 64 A C 2.075 179.652 177.584 -0.012 0.000 1.181 64 A CA 1.264 53.300 52.037 -0.002 0.000 0.623 64 A CB -0.549 18.457 19.000 0.011 0.000 0.818 64 A HN 0.166 nan 8.150 nan 0.000 0.443 65 I N -0.314 120.229 120.570 -0.045 0.000 2.179 65 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 65 I C 2.436 178.538 176.117 -0.024 0.000 1.088 65 I CA 1.348 62.612 61.300 -0.059 0.000 1.357 65 I CB -0.409 37.501 38.000 -0.150 0.000 1.051 65 I HN 0.283 nan 8.210 nan 0.000 0.409 66 E N 0.566 120.753 120.200 -0.022 0.000 2.110 66 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 66 E C 2.119 178.726 176.600 0.010 0.000 0.988 66 E CA 1.048 57.447 56.400 -0.003 0.000 0.804 66 E CB -0.454 29.244 29.700 -0.004 0.000 0.745 66 E HN 0.455 nan 8.360 nan 0.000 0.458 67 R N 0.197 120.701 120.500 0.008 0.000 2.075 67 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 67 R C 2.325 178.638 176.300 0.022 0.000 1.126 67 R CA 1.577 57.685 56.100 0.014 0.000 0.963 67 R CB -0.210 30.096 30.300 0.010 0.000 0.858 67 R HN 0.073 nan 8.270 nan 0.000 0.435 68 M N 1.317 120.930 119.600 0.022 0.000 2.108 68 M HA -0.144 4.336 4.480 -0.000 0.000 0.261 68 M C 1.636 177.968 176.300 0.053 0.000 1.066 68 M CA 1.845 57.165 55.300 0.032 0.000 1.107 68 M CB -0.012 32.606 32.600 0.030 0.000 1.356 68 M HN 0.030 nan 8.290 nan 0.000 0.406 69 K N -0.290 120.143 120.400 0.055 0.000 2.097 69 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 69 K C 1.608 178.268 176.600 0.099 0.000 1.050 69 K CA 1.465 57.806 56.287 0.090 0.000 0.938 69 K CB -0.310 32.233 32.500 0.072 0.000 0.718 69 K HN 0.365 nan 8.250 nan 0.000 0.442 70 D N 0.191 120.626 120.400 0.059 0.000 2.117 70 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 70 D C 1.853 178.174 176.300 0.035 0.000 0.987 70 D CA 1.341 55.366 54.000 0.041 0.000 0.829 70 D CB -0.460 40.354 40.800 0.024 0.000 0.961 70 D HN 0.110 nan 8.370 nan 0.000 0.460 71 T N 1.128 115.706 114.554 0.040 0.000 2.708 71 T HA -0.083 4.267 4.350 -0.000 0.000 0.266 71 T C 2.198 176.930 174.700 0.054 0.000 1.037 71 T CA 0.631 62.753 62.100 0.037 0.000 1.146 71 T CB -0.300 68.588 68.868 0.033 0.000 0.865 71 T HN 0.126 nan 8.240 nan 0.000 0.435 72 L N 0.472 121.750 121.223 0.092 0.000 2.083 72 L HA -0.057 4.283 4.340 -0.000 0.000 0.209 72 L C 2.854 179.785 176.870 0.101 0.000 1.083 72 L CA 1.274 56.198 54.840 0.139 0.000 0.752 72 L CB -0.511 41.671 42.059 0.204 0.000 0.899 72 L HN 0.186 nan 8.230 nan 0.000 0.433 73 R N 0.486 120.994 120.500 0.014 0.000 2.073 73 R HA -0.204 4.136 4.340 -0.000 0.000 0.234 73 R C 2.309 178.516 176.300 -0.155 0.000 1.134 73 R CA 1.665 57.572 56.100 -0.322 0.000 0.952 73 R CB -0.254 29.863 30.300 -0.305 0.000 0.850 73 R HN 0.191 nan 8.270 nan 0.000 0.433 74 I N 0.913 121.447 120.570 -0.060 0.000 2.315 74 I HA -0.167 4.003 4.170 -0.000 0.000 0.248 74 I C 1.648 177.752 176.117 -0.023 0.000 1.117 74 I CA 1.669 62.944 61.300 -0.041 0.000 1.404 74 I CB -0.230 37.756 38.000 -0.024 0.000 1.071 74 I HN 0.167 nan 8.210 nan 0.000 0.419 75 T N -0.343 114.218 114.554 0.012 0.000 2.746 75 T HA -0.226 4.124 4.350 -0.000 0.000 0.267 75 T C 1.713 176.432 174.700 0.032 0.000 1.039 75 T CA 1.884 64.003 62.100 0.032 0.000 1.142 75 T CB -0.544 68.367 68.868 0.070 0.000 0.866 75 T HN 0.470 nan 8.240 nan 0.000 0.444 76 Y N 1.931 122.193 120.300 -0.063 0.000 2.089 76 Y HA -0.072 4.478 4.550 -0.000 0.000 0.282 76 Y C 2.011 177.862 175.900 -0.082 0.000 1.139 76 Y CA 1.135 59.191 58.100 -0.073 0.000 1.123 76 Y CB -0.681 37.696 38.460 -0.138 0.000 0.980 76 Y HN 0.098 nan 8.280 nan 0.000 0.493 77 L N -0.178 120.924 121.223 -0.202 0.000 2.127 77 L HA -0.224 4.116 4.340 -0.000 0.000 0.211 77 L C 2.296 179.029 176.870 -0.229 0.000 1.089 77 L CA 2.054 56.742 54.840 -0.253 0.000 0.757 77 L CB -0.958 41.042 42.059 -0.098 0.000 0.899 77 L HN 0.457 nan 8.230 nan 0.000 0.434 78 T N -4.640 109.820 114.554 -0.156 0.000 3.107 78 T HA 0.051 4.401 4.350 -0.000 0.000 0.249 78 T C 0.687 175.317 174.700 -0.117 0.000 1.096 78 T CA -0.102 61.931 62.100 -0.112 0.000 1.012 78 T CB -0.009 68.821 68.868 -0.063 0.000 0.977 78 T HN 0.377 nan 8.240 nan 0.000 0.527 79 E N 0.820 120.918 120.200 -0.170 0.000 2.586 79 E HA -0.144 4.206 4.350 -0.000 0.000 0.259 79 E C -0.757 175.816 176.600 -0.045 0.000 1.107 79 E CA 0.426 56.748 56.400 -0.129 0.000 0.754 79 E CB -2.190 27.436 29.700 -0.124 0.000 1.335 79 E HN 0.536 nan 8.360 nan 0.000 0.411 80 T N 1.309 115.849 114.554 -0.023 0.000 2.901 80 T HA 0.106 4.456 4.350 -0.000 0.000 0.301 80 T C 0.481 175.205 174.700 0.041 0.000 1.012 80 T CA -0.234 61.870 62.100 0.006 0.000 1.135 80 T CB 0.889 69.761 68.868 0.007 0.000 0.936 80 T HN 0.020 nan 8.240 nan 0.000 0.539 81 K N 3.196 123.617 120.400 0.035 0.000 2.379 81 K HA 0.243 4.563 4.320 -0.000 0.000 0.284 81 K C 0.014 176.643 176.600 0.048 0.000 1.044 81 K CA -0.021 56.296 56.287 0.049 0.000 0.974 81 K CB 0.641 33.157 32.500 0.027 0.000 0.962 81 K HN 0.537 nan 8.250 nan 0.000 0.474 82 I N 2.570 123.181 120.570 0.069 0.000 2.396 82 I HA -0.046 4.124 4.170 -0.000 0.000 0.292 82 I C 1.313 177.413 176.117 -0.028 0.000 0.999 82 I CA -0.143 61.178 61.300 0.036 0.000 1.310 82 I CB 1.314 39.365 38.000 0.086 0.000 1.404 82 I HN 0.678 nan 8.210 nan 0.000 0.496 83 D N 5.416 125.795 120.400 -0.036 0.000 2.297 83 D HA 0.082 4.722 4.640 -0.000 0.000 0.233 83 D C 0.248 176.501 176.300 -0.077 0.000 1.056 83 D CA 1.417 55.388 54.000 -0.049 0.000 0.938 83 D CB 0.509 41.289 40.800 -0.034 0.000 1.048 83 D HN 0.386 nan 8.370 nan 0.000 0.442 84 K N -0.503 119.851 120.400 -0.076 0.000 2.350 84 K HA 0.631 4.951 4.320 -0.000 0.000 0.241 84 K C -0.949 175.577 176.600 -0.124 0.000 0.994 84 K CA -0.768 55.463 56.287 -0.093 0.000 0.839 84 K CB 2.643 35.101 32.500 -0.070 0.000 1.244 84 K HN 0.051 nan 8.250 nan 0.000 0.443 85 L N 1.299 122.430 121.223 -0.154 0.000 2.409 85 L HA 0.397 4.737 4.340 -0.000 0.000 0.272 85 L C -1.066 175.696 176.870 -0.181 0.000 0.980 85 L CA -0.999 53.706 54.840 -0.225 0.000 0.826 85 L CB 2.002 43.794 42.059 -0.444 0.000 1.268 85 L HN 0.732 nan 8.230 nan 0.000 0.407 86 c N 5.547 124.021 118.600 -0.210 0.000 2.273 86 c HA 0.776 5.346 4.570 -0.000 0.000 0.328 86 c C 0.104 173.998 174.090 -0.326 0.000 1.275 86 c CA -0.380 55.813 56.329 -0.228 0.000 1.704 86 c CB 0.103 42.459 42.510 -0.257 0.000 2.326 86 c HN 0.596 nan 8.230 nan 0.000 0.517 87 V N 4.626 124.403 119.914 -0.229 0.000 3.040 87 V HA 0.721 4.841 4.120 -0.000 0.000 0.312 87 V C -0.902 175.101 176.094 -0.151 0.000 1.115 87 V CA -0.874 61.308 62.300 -0.196 0.000 0.998 87 V CB 1.764 33.618 31.823 0.050 0.000 1.042 87 V HN 0.915 nan 8.190 nan 0.000 0.433 88 W N 3.076 124.428 121.300 0.088 0.000 2.351 88 W HA 0.372 5.032 4.660 -0.000 0.000 0.311 88 W C 0.454 177.045 176.519 0.120 0.000 1.168 88 W CA -0.143 57.253 57.345 0.084 0.000 1.200 88 W CB 1.504 30.996 29.460 0.054 0.000 1.221 88 W HN 1.009 nan 8.180 nan 0.000 0.519 89 N N 1.047 119.936 118.700 0.315 0.000 2.268 89 N HA -0.135 4.605 4.740 -0.000 0.000 0.204 89 N C 0.247 175.869 175.510 0.186 0.000 1.124 89 N CA 0.032 53.228 53.050 0.242 0.000 0.838 89 N CB -0.451 38.161 38.487 0.208 0.000 0.994 89 N HN 0.250 nan 8.380 nan 0.000 0.489 90 N N 0.310 119.125 118.700 0.192 0.000 2.327 90 N HA 0.073 4.813 4.740 -0.000 0.000 0.231 90 N C -0.640 174.920 175.510 0.083 0.000 1.130 90 N CA -0.051 53.068 53.050 0.114 0.000 0.845 90 N CB 0.294 38.833 38.487 0.087 0.000 1.073 90 N HN -0.024 nan 8.380 nan 0.000 0.496 91 K N -0.332 120.135 120.400 0.112 0.000 2.477 91 K HA 0.442 4.762 4.320 -0.000 0.000 0.255 91 K C -1.062 175.586 176.600 0.080 0.000 0.952 91 K CA -0.381 55.955 56.287 0.082 0.000 0.826 91 K CB 2.043 34.603 32.500 0.101 0.000 1.331 91 K HN -0.078 nan 8.250 nan 0.000 0.437 92 T N 3.610 118.191 114.554 0.045 0.000 2.847 92 T HA 0.404 4.754 4.350 -0.000 0.000 0.291 92 T C -2.219 172.486 174.700 0.009 0.000 0.998 92 T CA -1.173 60.941 62.100 0.023 0.000 0.967 92 T CB 1.585 70.458 68.868 0.008 0.000 0.954 92 T HN 0.369 nan 8.240 nan 0.000 0.441 93 P HA 0.205 nan 4.420 nan 0.000 0.274 93 P C -0.232 177.106 177.300 0.063 0.000 1.256 93 P CA -0.621 62.465 63.100 -0.023 0.000 0.795 93 P CB 0.702 32.350 31.700 -0.086 0.000 1.038 94 N N -0.476 118.275 118.700 0.085 0.000 2.353 94 N HA 0.047 4.787 4.740 -0.000 0.000 0.248 94 N C 0.199 175.921 175.510 0.353 0.000 1.240 94 N CA 0.260 53.469 53.050 0.266 0.000 0.862 94 N CB 0.182 38.905 38.487 0.395 0.000 1.086 94 N HN 0.313 nan 8.380 nan 0.000 0.453 95 S N 2.403 118.320 115.700 0.361 0.000 2.457 95 S HA 0.316 4.786 4.470 -0.000 0.000 0.289 95 S C -0.011 174.802 174.600 0.355 0.000 1.163 95 S CA -0.828 57.611 58.200 0.397 0.000 1.078 95 S CB 0.267 63.754 63.200 0.478 0.000 0.987 95 S HN 0.314 nan 8.310 nan 0.000 0.482 96 I N 4.944 125.646 120.570 0.221 0.000 2.517 96 I HA 0.140 4.310 4.170 -0.000 0.000 0.285 96 I C 1.189 177.277 176.117 -0.049 0.000 1.106 96 I CA -0.191 61.120 61.300 0.018 0.000 1.402 96 I CB 0.880 38.885 38.000 0.009 0.000 1.399 96 I HN 0.842 nan 8.210 nan 0.000 0.535 97 A N 5.541 128.087 122.820 -0.456 0.000 1.973 97 A HA 0.689 5.009 4.320 -0.000 0.000 0.210 97 A C 0.893 178.259 177.584 -0.363 0.000 1.200 97 A CA 0.821 52.399 52.037 -0.765 0.000 0.707 97 A CB 0.250 18.302 19.000 -1.581 0.000 0.862 97 A HN 0.747 nan 8.150 nan 0.000 0.461 98 A N -1.290 121.354 122.820 -0.294 0.000 2.610 98 A HA 0.709 5.029 4.320 -0.000 0.000 0.291 98 A C -1.340 176.158 177.584 -0.143 0.000 1.086 98 A CA -0.258 51.674 52.037 -0.176 0.000 0.677 98 A CB 0.712 19.613 19.000 -0.165 0.000 1.278 98 A HN 0.653 nan 8.150 nan 0.000 0.414 99 I N 0.664 121.179 120.570 -0.091 0.000 2.722 99 I HA 0.673 4.843 4.170 -0.000 0.000 0.295 99 I C -0.560 175.527 176.117 -0.049 0.000 1.161 99 I CA -0.291 60.966 61.300 -0.071 0.000 1.032 99 I CB 2.325 40.303 38.000 -0.037 0.000 1.244 99 I HN 0.960 nan 8.210 nan 0.000 0.421 100 S N 6.879 122.551 115.700 -0.047 0.000 2.548 100 S HA 0.815 5.285 4.470 -0.000 0.000 0.286 100 S C -0.944 173.642 174.600 -0.023 0.000 1.098 100 S CA -0.850 57.330 58.200 -0.033 0.000 0.930 100 S CB 2.079 65.256 63.200 -0.038 0.000 1.070 100 S HN 0.610 nan 8.310 nan 0.000 0.480 101 M N 1.811 121.403 119.600 -0.013 0.000 2.446 101 M HA 0.563 5.043 4.480 -0.000 0.000 0.294 101 M C -0.907 175.388 176.300 -0.007 0.000 1.158 101 M CA -0.445 54.851 55.300 -0.006 0.000 0.899 101 M CB 2.820 35.422 32.600 0.004 0.000 1.687 101 M HN 0.802 nan 8.290 nan 0.000 0.455 102 K N 1.570 121.965 120.400 -0.007 0.000 2.435 102 K HA 0.729 5.049 4.320 -0.000 0.000 0.251 102 K C -1.509 175.088 176.600 -0.005 0.000 0.954 102 K CA -0.559 55.724 56.287 -0.007 0.000 0.820 102 K CB 2.351 34.845 32.500 -0.010 0.000 1.292 102 K HN 0.741 nan 8.250 nan 0.000 0.436 103 N N 0.000 118.697 118.700 -0.005 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 103 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 103 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667