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 3le3_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKEVTIEIKN KTGLHARPAA LFVQTASKFS SQIWVEKDNK KVNAKSIMGI DATA SEQUENCE MSLGVSQGNV VKLSAEGDDE EEAIKALVDL IESKFGE 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 0.000 176.322 176.300 0.036 0.000 1.140 1 M CA 0.000 55.335 55.300 0.058 0.000 0.988 1 M CB 0.000 32.625 32.600 0.042 0.000 1.302 2 K N 2.818 123.243 120.400 0.042 0.000 2.498 2 K HA 0.788 5.108 4.320 -0.001 0.000 0.254 2 K C -1.828 174.791 176.600 0.033 0.000 0.933 2 K CA -0.383 55.917 56.287 0.021 0.000 0.806 2 K CB 1.901 34.399 32.500 -0.003 0.000 1.301 2 K HN 0.751 nan 8.250 nan 0.000 0.432 3 E N 2.087 122.301 120.200 0.023 0.000 2.356 3 E HA 0.580 4.929 4.350 -0.001 0.000 0.275 3 E C -1.720 174.892 176.600 0.021 0.000 0.904 3 E CA -1.107 55.312 56.400 0.032 0.000 0.757 3 E CB 2.502 32.219 29.700 0.029 0.000 1.232 3 E HN 0.246 nan 8.360 nan 0.000 0.442 4 V N 1.222 121.154 119.914 0.029 0.000 2.932 4 V HA 0.435 4.554 4.120 -0.001 0.000 0.307 4 V C -1.295 174.819 176.094 0.033 0.000 1.147 4 V CA -0.267 62.047 62.300 0.023 0.000 0.951 4 V CB 2.533 34.365 31.823 0.015 0.000 1.031 4 V HN 0.893 nan 8.190 nan 0.000 0.426 5 T N 7.459 122.028 114.554 0.025 0.000 2.767 5 T HA 0.678 5.027 4.350 -0.001 0.000 0.288 5 T C -0.539 174.178 174.700 0.029 0.000 0.963 5 T CA 0.012 62.129 62.100 0.028 0.000 1.019 5 T CB 0.759 69.639 68.868 0.020 0.000 0.923 5 T HN 0.657 nan 8.240 nan 0.000 0.468 6 I N 2.040 122.632 120.570 0.038 0.000 2.775 6 I HA 0.378 4.547 4.170 -0.001 0.000 0.295 6 I C -0.808 175.335 176.117 0.043 0.000 1.287 6 I CA -0.798 60.525 61.300 0.038 0.000 1.029 6 I CB 2.214 40.240 38.000 0.044 0.000 1.282 6 I HN 0.555 nan 8.210 nan 0.000 0.426 7 E N 7.171 127.394 120.200 0.037 0.000 2.283 7 E HA 0.307 4.657 4.350 -0.001 0.000 0.278 7 E C -1.064 175.569 176.600 0.056 0.000 1.027 7 E CA -0.692 55.732 56.400 0.040 0.000 0.843 7 E CB 1.022 30.741 29.700 0.032 0.000 1.062 7 E HN 0.403 nan 8.360 nan 0.000 0.401 8 I N 5.208 125.819 120.570 0.067 0.000 2.337 8 I HA 0.086 4.255 4.170 -0.001 0.000 0.291 8 I C 0.651 176.824 176.117 0.093 0.000 1.046 8 I CA 0.212 61.573 61.300 0.102 0.000 1.324 8 I CB 0.943 39.005 38.000 0.103 0.000 1.409 8 I HN 0.663 nan 8.210 nan 0.000 0.494 9 K N 4.369 124.832 120.400 0.105 0.000 2.374 9 K HA 0.110 4.429 4.320 -0.001 0.000 0.202 9 K C 0.441 177.098 176.600 0.095 0.000 1.040 9 K CA -0.216 56.120 56.287 0.081 0.000 1.085 9 K CB 0.398 32.931 32.500 0.056 0.000 0.873 9 K HN 0.641 nan 8.250 nan 0.000 0.539 10 N N 1.285 120.070 118.700 0.143 0.000 2.493 10 N HA 0.011 4.750 4.740 -0.001 0.000 0.275 10 N C 0.513 176.079 175.510 0.093 0.000 1.186 10 N CA -0.222 52.912 53.050 0.141 0.000 0.978 10 N CB 1.648 40.279 38.487 0.240 0.000 1.184 10 N HN -0.159 nan 8.380 nan 0.000 0.487 11 K N 0.049 120.491 120.400 0.070 0.000 2.044 11 K HA -0.182 4.137 4.320 -0.001 0.000 0.210 11 K C 1.385 178.007 176.600 0.036 0.000 1.049 11 K CA 2.233 58.547 56.287 0.044 0.000 0.927 11 K CB -0.333 32.187 32.500 0.033 0.000 0.713 11 K HN 0.820 nan 8.250 nan 0.000 0.443 12 T N -2.520 112.055 114.554 0.036 0.000 3.107 12 T HA 0.283 4.633 4.350 -0.001 0.000 0.249 12 T C 1.029 175.790 174.700 0.101 0.000 1.096 12 T CA 0.221 62.343 62.100 0.036 0.000 1.012 12 T CB -0.057 68.823 68.868 0.020 0.000 0.977 12 T HN 0.515 nan 8.240 nan 0.000 0.527 13 G N 2.360 111.204 108.800 0.073 0.000 2.574 13 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.282 13 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.282 13 G C -0.111 174.743 174.900 -0.078 0.000 1.257 13 G CA -0.052 45.083 45.100 0.059 0.000 0.956 13 G HN 0.640 nan 8.290 nan 0.000 0.560 14 L N 1.959 123.060 121.223 -0.202 0.000 2.423 14 L HA 0.454 4.794 4.340 -0.001 0.000 0.249 14 L C 0.414 176.894 176.870 -0.650 0.000 1.276 14 L CA -0.125 54.453 54.840 -0.436 0.000 1.199 14 L CB -0.701 41.071 42.059 -0.480 0.000 1.407 14 L HN 0.512 nan 8.230 nan 0.000 0.410 15 H N -0.290 118.664 119.070 -0.192 0.000 2.977 15 H HA 0.737 5.292 4.556 -0.001 0.000 0.350 15 H C 0.513 175.761 175.328 -0.134 0.000 1.238 15 H CA 0.095 56.063 56.048 -0.133 0.000 1.124 15 H CB 1.460 31.167 29.762 -0.092 0.000 1.866 15 H HN 0.355 nan 8.280 nan 0.000 0.550 16 A N 0.612 123.460 122.820 0.047 0.000 5.584 16 A HA -0.384 3.935 4.320 -0.001 0.000 0.303 16 A C 1.879 179.436 177.584 -0.044 0.000 1.923 16 A CA 1.975 54.011 52.037 -0.001 0.000 0.717 16 A CB -1.350 17.651 19.000 0.002 0.000 1.281 16 A HN 0.927 nan 8.150 nan 0.000 0.379 17 R N 0.500 120.975 120.500 -0.041 0.000 2.081 17 R HA -0.058 4.282 4.340 -0.001 0.000 0.235 17 R C -0.676 175.565 176.300 -0.099 0.000 1.131 17 R CA 1.947 58.024 56.100 -0.039 0.000 0.960 17 R CB -1.168 29.129 30.300 -0.004 0.000 0.856 17 R HN 0.572 nan 8.270 nan 0.000 0.436 18 P HA -0.127 nan 4.420 nan 0.000 0.216 18 P C 0.771 177.734 177.300 -0.562 0.000 1.150 18 P CA 2.021 64.737 63.100 -0.640 0.000 0.837 18 P CB -0.076 31.087 31.700 -0.896 0.000 0.786 19 A N -0.097 122.523 122.820 -0.334 0.000 1.902 19 A HA -0.133 4.186 4.320 -0.001 0.000 0.217 19 A C 2.314 179.877 177.584 -0.035 0.000 1.181 19 A CA 2.126 54.039 52.037 -0.207 0.000 0.623 19 A CB -1.579 17.304 19.000 -0.196 0.000 0.818 19 A HN 0.201 nan 8.150 nan 0.000 0.443 20 A N -0.224 122.580 122.820 -0.026 0.000 1.902 20 A HA -0.028 4.291 4.320 -0.001 0.000 0.217 20 A C 2.160 179.794 177.584 0.083 0.000 1.181 20 A CA 1.477 53.532 52.037 0.030 0.000 0.623 20 A CB -0.612 18.397 19.000 0.015 0.000 0.818 20 A HN 0.472 nan 8.150 nan 0.000 0.443 21 L N -2.123 119.162 121.223 0.103 0.000 2.083 21 L HA -0.154 4.185 4.340 -0.001 0.000 0.209 21 L C 2.468 179.493 176.870 0.260 0.000 1.083 21 L CA 1.582 56.534 54.840 0.187 0.000 0.752 21 L CB -0.565 41.666 42.059 0.287 0.000 0.899 21 L HN 0.519 nan 8.230 nan 0.000 0.433 22 F N 0.906 120.964 119.950 0.179 0.000 2.069 22 F HA -0.249 4.278 4.527 -0.001 0.000 0.298 22 F C 2.454 178.319 175.800 0.108 0.000 1.113 22 F CA 2.136 60.262 58.000 0.211 0.000 1.214 22 F CB -0.194 38.908 39.000 0.170 0.000 0.978 22 F HN -0.074 nan 8.300 nan 0.000 0.474 23 V N -1.410 118.707 119.914 0.339 0.000 2.427 23 V HA -0.222 3.897 4.120 -0.001 0.000 0.248 23 V C 2.136 178.267 176.094 0.062 0.000 1.051 23 V CA 1.642 64.056 62.300 0.190 0.000 1.048 23 V CB -1.058 30.861 31.823 0.160 0.000 0.666 23 V HN 0.397 nan 8.190 nan 0.000 0.456 24 Q N 0.795 120.631 119.800 0.059 0.000 2.084 24 Q HA -0.122 4.217 4.340 -0.001 0.000 0.202 24 Q C 2.434 178.430 176.000 -0.007 0.000 0.978 24 Q CA 2.447 58.263 55.803 0.020 0.000 0.844 24 Q CB -0.875 27.879 28.738 0.027 0.000 0.898 24 Q HN 0.760 nan 8.270 nan 0.000 0.426 25 T N 1.343 115.896 114.554 -0.001 0.000 2.708 25 T HA -0.117 4.232 4.350 -0.001 0.000 0.266 25 T C 1.852 176.578 174.700 0.044 0.000 1.037 25 T CA 1.527 63.627 62.100 0.000 0.000 1.146 25 T CB -0.277 68.585 68.868 -0.009 0.000 0.865 25 T HN 0.413 nan 8.240 nan 0.000 0.435 26 A N 1.218 124.007 122.820 -0.053 0.000 1.972 26 A HA -0.071 4.248 4.320 -0.001 0.000 0.219 26 A C 2.496 180.128 177.584 0.079 0.000 1.169 26 A CA 1.695 53.729 52.037 -0.004 0.000 0.635 26 A CB -0.701 18.210 19.000 -0.148 0.000 0.810 26 A HN 0.432 nan 8.150 nan 0.000 0.446 27 S N -0.494 115.211 115.700 0.007 0.000 2.555 27 S HA -0.037 4.432 4.470 -0.001 0.000 0.230 27 S C 1.554 176.104 174.600 -0.082 0.000 0.978 27 S CA 0.920 59.106 58.200 -0.023 0.000 0.934 27 S CB -0.117 63.066 63.200 -0.027 0.000 0.766 27 S HN 0.627 nan 8.310 nan 0.000 0.533 28 K N 0.158 120.452 120.400 -0.177 0.000 2.432 28 K HA 0.092 4.411 4.320 -0.001 0.000 0.196 28 K C -0.418 175.819 176.600 -0.605 0.000 1.038 28 K CA 0.540 56.556 56.287 -0.451 0.000 0.986 28 K CB 0.099 32.184 32.500 -0.692 0.000 0.782 28 K HN 0.285 nan 8.250 nan 0.000 0.485 29 F N -0.609 119.300 119.950 -0.068 0.000 2.507 29 F HA 0.099 4.625 4.527 -0.002 0.000 0.327 29 F C 1.535 177.295 175.800 -0.067 0.000 1.068 29 F CA -0.948 57.013 58.000 -0.065 0.000 0.965 29 F CB 1.603 40.560 39.000 -0.073 0.000 1.192 29 F HN -0.185 nan 8.300 nan 0.000 0.476 30 S N -0.980 114.796 115.700 0.126 0.000 2.501 30 S HA 0.044 4.513 4.470 -0.001 0.000 0.220 30 S C 0.618 175.230 174.600 0.021 0.000 0.997 30 S CA -0.089 58.137 58.200 0.044 0.000 0.919 30 S CB -0.412 62.806 63.200 0.029 0.000 0.778 30 S HN 0.424 nan 8.310 nan 0.000 0.523 31 S N 2.348 118.069 115.700 0.035 0.000 2.573 31 S HA 0.134 4.603 4.470 -0.001 0.000 0.277 31 S C 0.047 174.581 174.600 -0.111 0.000 1.346 31 S CA -0.313 57.873 58.200 -0.025 0.000 1.034 31 S CB 0.342 63.522 63.200 -0.033 0.000 0.879 31 S HN 0.530 nan 8.310 nan 0.000 0.528 32 Q N 1.058 120.745 119.800 -0.187 0.000 2.304 32 Q HA 0.421 4.760 4.340 -0.001 0.000 0.260 32 Q C -0.700 174.884 176.000 -0.694 0.000 0.965 32 Q CA 0.312 55.833 55.803 -0.470 0.000 0.898 32 Q CB 0.529 28.953 28.738 -0.522 0.000 1.196 32 Q HN 0.503 nan 8.270 nan 0.000 0.402 33 I N 1.899 122.008 120.570 -0.768 0.000 2.533 33 I HA 0.450 4.619 4.170 -0.001 0.000 0.290 33 I C -0.745 175.067 176.117 -0.507 0.000 1.056 33 I CA -0.777 60.238 61.300 -0.474 0.000 1.057 33 I CB 1.602 39.481 38.000 -0.200 0.000 1.240 33 I HN 0.419 nan 8.210 nan 0.000 0.423 34 W N 4.629 125.961 121.300 0.052 0.000 2.781 34 W HA 0.713 5.371 4.660 -0.002 0.000 0.345 34 W C -1.096 175.475 176.519 0.086 0.000 1.085 34 W CA -0.860 56.523 57.345 0.062 0.000 1.198 34 W CB 2.064 31.547 29.460 0.038 0.000 1.423 34 W HN 0.038 nan 8.180 nan 0.000 0.532 35 V N 1.334 121.435 119.914 0.312 0.000 2.588 35 V HA 0.352 4.471 4.120 -0.001 0.000 0.304 35 V C -0.439 175.740 176.094 0.141 0.000 1.042 35 V CA -0.950 61.471 62.300 0.203 0.000 0.877 35 V CB 1.977 33.881 31.823 0.135 0.000 0.996 35 V HN 0.448 nan 8.190 nan 0.000 0.425 36 E N 3.275 123.534 120.200 0.097 0.000 2.222 36 E HA 0.689 5.038 4.350 -0.001 0.000 0.267 36 E C -0.952 175.666 176.600 0.030 0.000 0.884 36 E CA -0.869 55.564 56.400 0.055 0.000 0.764 36 E CB 2.873 32.595 29.700 0.037 0.000 1.169 36 E HN 0.566 nan 8.360 nan 0.000 0.413 37 K N 1.353 121.763 120.400 0.017 0.000 2.557 37 K HA 0.298 4.617 4.320 -0.001 0.000 0.257 37 K C -1.121 175.483 176.600 0.006 0.000 0.933 37 K CA 0.592 56.884 56.287 0.009 0.000 0.820 37 K CB 1.480 33.980 32.500 0.000 0.000 1.330 37 K HN 0.723 nan 8.250 nan 0.000 0.432 38 D N 1.093 121.496 120.400 0.005 0.000 2.689 38 D HA -0.259 4.380 4.640 -0.001 0.000 0.237 38 D C 0.436 176.737 176.300 0.002 0.000 1.148 38 D CA 2.438 56.440 54.000 0.003 0.000 0.656 38 D CB -2.636 38.167 40.800 0.004 0.000 1.050 38 D HN 1.598 nan 8.370 nan 0.000 0.426 39 N N -3.133 115.567 118.700 0.000 0.000 2.909 39 N HA -0.035 4.704 4.740 -0.001 0.000 0.242 39 N C 0.776 176.285 175.510 -0.001 0.000 0.975 39 N CA 2.647 55.695 53.050 -0.003 0.000 0.921 39 N CB -2.111 36.374 38.487 -0.004 0.000 1.112 39 N HN 1.951 nan 8.380 nan 0.000 0.581 40 K N 0.065 120.468 120.400 0.005 0.000 2.221 40 K HA 0.681 5.000 4.320 -0.001 0.000 0.258 40 K C -0.885 175.729 176.600 0.024 0.000 0.944 40 K CA -0.243 56.052 56.287 0.012 0.000 0.823 40 K CB 1.518 34.026 32.500 0.013 0.000 1.113 40 K HN 0.660 nan 8.250 nan 0.000 0.431 41 K N 2.471 122.893 120.400 0.036 0.000 2.345 41 K HA 0.622 4.941 4.320 -0.001 0.000 0.255 41 K C -0.796 175.877 176.600 0.122 0.000 0.934 41 K CA -0.711 55.619 56.287 0.072 0.000 0.801 41 K CB 1.671 34.188 32.500 0.028 0.000 1.137 41 K HN 0.545 nan 8.250 nan 0.000 0.424 42 V N 0.170 120.184 119.914 0.167 0.000 3.141 42 V HA 0.534 4.653 4.120 -0.001 0.000 0.312 42 V C -0.757 175.462 176.094 0.209 0.000 1.157 42 V CA -1.230 61.167 62.300 0.161 0.000 1.041 42 V CB 1.732 33.604 31.823 0.082 0.000 1.071 42 V HN 0.798 nan 8.190 nan 0.000 0.441 43 N N 1.306 120.078 118.700 0.120 0.000 2.452 43 N HA 0.350 5.090 4.740 -0.001 0.000 0.266 43 N C 0.968 176.501 175.510 0.038 0.000 1.175 43 N CA 0.527 53.581 53.050 0.008 0.000 0.945 43 N CB 1.615 40.088 38.487 -0.023 0.000 1.063 43 N HN 1.045 nan 8.380 nan 0.000 0.472 44 A N 4.496 127.339 122.820 0.039 0.000 2.121 44 A HA -0.086 4.233 4.320 -0.001 0.000 0.218 44 A C 1.516 179.206 177.584 0.176 0.000 1.154 44 A CA 1.147 53.305 52.037 0.202 0.000 0.679 44 A CB -0.107 19.028 19.000 0.225 0.000 0.795 44 A HN 0.779 nan 8.150 nan 0.000 0.458 45 K N -0.047 120.380 120.400 0.045 0.000 2.404 45 K HA 0.106 4.425 4.320 -0.001 0.000 0.194 45 K C 0.324 176.947 176.600 0.039 0.000 1.023 45 K CA 0.297 56.603 56.287 0.033 0.000 1.094 45 K CB 0.234 32.722 32.500 -0.020 0.000 0.841 45 K HN 0.266 nan 8.250 nan 0.000 0.523 46 S N 1.146 116.873 115.700 0.046 0.000 2.448 46 S HA 0.186 4.655 4.470 -0.001 0.000 0.320 46 S C 0.812 175.431 174.600 0.032 0.000 1.071 46 S CA -0.688 57.531 58.200 0.031 0.000 1.113 46 S CB 0.685 63.898 63.200 0.022 0.000 0.972 46 S HN 0.202 nan 8.310 nan 0.000 0.465 47 I N 6.327 126.911 120.570 0.024 0.000 2.226 47 I HA -0.121 4.048 4.170 -0.001 0.000 0.245 47 I C 2.032 178.143 176.117 -0.009 0.000 1.100 47 I CA 1.801 63.105 61.300 0.007 0.000 1.374 47 I CB -0.178 37.827 38.000 0.007 0.000 1.057 47 I HN 0.807 nan 8.210 nan 0.000 0.413 48 M N -0.304 119.296 119.600 -0.000 0.000 2.159 48 M HA -0.114 4.365 4.480 -0.001 0.000 0.263 48 M C 2.266 178.563 176.300 -0.005 0.000 1.063 48 M CA 1.731 57.030 55.300 -0.001 0.000 1.110 48 M CB -1.106 31.498 32.600 0.006 0.000 1.374 48 M HN 0.440 nan 8.290 nan 0.000 0.411 49 G N 0.954 109.756 108.800 0.002 0.000 2.421 49 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.216 49 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.216 49 G C 1.399 176.284 174.900 -0.024 0.000 1.171 49 G CA 0.551 45.654 45.100 0.006 0.000 0.775 49 G HN 0.268 nan 8.290 nan 0.000 0.543 50 I N 1.001 121.541 120.570 -0.051 0.000 2.226 50 I HA -0.105 4.065 4.170 -0.001 0.000 0.245 50 I C 2.856 178.878 176.117 -0.159 0.000 1.100 50 I CA 0.981 62.200 61.300 -0.134 0.000 1.374 50 I CB -0.885 37.006 38.000 -0.182 0.000 1.057 50 I HN 0.164 nan 8.210 nan 0.000 0.413 51 M N 0.653 120.186 119.600 -0.112 0.000 2.159 51 M HA -0.149 4.330 4.480 -0.001 0.000 0.263 51 M C 2.522 178.801 176.300 -0.034 0.000 1.063 51 M CA 1.866 57.116 55.300 -0.084 0.000 1.110 51 M CB -1.410 31.176 32.600 -0.023 0.000 1.374 51 M HN 0.408 nan 8.290 nan 0.000 0.411 52 S N 0.094 115.780 115.700 -0.024 0.000 2.469 52 S HA -0.098 4.371 4.470 -0.001 0.000 0.238 52 S C 1.823 176.418 174.600 -0.008 0.000 0.998 52 S CA 0.670 58.867 58.200 -0.005 0.000 0.957 52 S CB -0.468 62.733 63.200 0.001 0.000 0.764 52 S HN 0.311 nan 8.310 nan 0.000 0.514 53 L N 1.789 122.992 121.223 -0.034 0.000 2.240 53 L HA 0.339 4.679 4.340 -0.001 0.000 0.211 53 L C 1.649 178.507 176.870 -0.020 0.000 1.106 53 L CA 1.205 56.024 54.840 -0.034 0.000 0.793 53 L CB -1.289 40.729 42.059 -0.068 0.000 0.927 53 L HN 0.612 nan 8.230 nan 0.000 0.446 54 G N 0.296 109.090 108.800 -0.010 0.000 2.351 54 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.297 54 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.297 54 G C -0.090 174.848 174.900 0.063 0.000 1.054 54 G CA 0.254 45.395 45.100 0.069 0.000 1.123 54 G HN 0.128 nan 8.290 nan 0.000 0.512 55 V N 1.118 121.033 119.914 0.001 0.000 2.385 55 V HA 0.558 4.677 4.120 -0.001 0.000 0.269 55 V C 0.819 176.967 176.094 0.090 0.000 1.043 55 V CA -0.027 62.269 62.300 -0.007 0.000 0.906 55 V CB 1.366 33.123 31.823 -0.110 0.000 0.995 55 V HN 0.547 nan 8.190 nan 0.000 0.467 56 S N 3.097 118.847 115.700 0.083 0.000 2.722 56 S HA 0.402 4.871 4.470 -0.001 0.000 0.292 56 S C -0.132 174.501 174.600 0.056 0.000 1.135 56 S CA -0.597 57.653 58.200 0.083 0.000 1.003 56 S CB 1.351 64.580 63.200 0.048 0.000 1.067 56 S HN 0.828 nan 8.310 nan 0.000 0.546 57 Q N -0.056 119.775 119.800 0.052 0.000 2.286 57 Q HA 0.301 4.640 4.340 -0.001 0.000 0.290 57 Q C 1.095 177.118 176.000 0.038 0.000 1.049 57 Q CA 1.175 57.008 55.803 0.049 0.000 0.923 57 Q CB -0.169 28.595 28.738 0.043 0.000 1.183 57 Q HN 1.027 nan 8.270 nan 0.000 0.383 58 G N 3.199 112.023 108.800 0.040 0.000 2.241 58 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.244 58 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.244 58 G C -0.169 174.748 174.900 0.028 0.000 0.998 58 G CA 0.029 45.148 45.100 0.031 0.000 0.621 58 G HN 0.661 nan 8.290 nan 0.000 0.519 59 N N 0.366 119.084 118.700 0.029 0.000 2.508 59 N HA 0.459 5.198 4.740 -0.001 0.000 0.264 59 N C 0.200 175.724 175.510 0.025 0.000 1.216 59 N CA 0.090 53.154 53.050 0.023 0.000 0.943 59 N CB 1.581 40.079 38.487 0.019 0.000 1.113 59 N HN 0.221 nan 8.380 nan 0.000 0.447 60 V N 1.826 121.752 119.914 0.021 0.000 2.427 60 V HA 0.460 4.579 4.120 -0.001 0.000 0.286 60 V C 0.422 176.529 176.094 0.022 0.000 1.034 60 V CA -0.735 61.579 62.300 0.024 0.000 0.893 60 V CB 1.417 33.252 31.823 0.020 0.000 0.982 60 V HN 0.486 nan 8.190 nan 0.000 0.452 61 V N 2.106 122.038 119.914 0.030 0.000 3.046 61 V HA 0.741 4.860 4.120 -0.001 0.000 0.316 61 V C -0.629 175.493 176.094 0.048 0.000 1.104 61 V CA -1.114 61.206 62.300 0.033 0.000 1.006 61 V CB 2.016 33.856 31.823 0.028 0.000 1.058 61 V HN 0.828 nan 8.190 nan 0.000 0.440 62 K N 2.119 122.552 120.400 0.054 0.000 2.358 62 K HA 0.684 5.003 4.320 -0.001 0.000 0.260 62 K C -1.412 175.246 176.600 0.097 0.000 0.956 62 K CA -0.696 55.628 56.287 0.062 0.000 0.834 62 K CB 1.440 33.965 32.500 0.041 0.000 1.102 62 K HN 0.837 nan 8.250 nan 0.000 0.431 63 L N 3.171 124.458 121.223 0.106 0.000 2.309 63 L HA 0.464 4.803 4.340 -0.001 0.000 0.282 63 L C -0.224 176.722 176.870 0.127 0.000 1.036 63 L CA -0.733 54.191 54.840 0.140 0.000 0.806 63 L CB 1.744 43.881 42.059 0.131 0.000 1.220 63 L HN 0.742 nan 8.230 nan 0.000 0.429 64 S N 1.589 117.404 115.700 0.192 0.000 2.547 64 S HA 0.903 5.372 4.470 -0.001 0.000 0.281 64 S C -0.883 173.890 174.600 0.288 0.000 1.118 64 S CA -0.702 57.630 58.200 0.221 0.000 0.947 64 S CB 2.256 65.597 63.200 0.234 0.000 1.053 64 S HN 0.788 nan 8.310 nan 0.000 0.482 65 A N 1.691 124.627 122.820 0.192 0.000 2.422 65 A HA 0.839 5.158 4.320 -0.001 0.000 0.302 65 A C -0.854 176.822 177.584 0.153 0.000 1.041 65 A CA -0.605 51.506 52.037 0.123 0.000 0.708 65 A CB 1.662 20.645 19.000 -0.029 0.000 1.257 65 A HN 0.921 nan 8.150 nan 0.000 0.414 66 E N 1.425 121.721 120.200 0.161 0.000 2.283 66 E HA 0.575 4.924 4.350 -0.001 0.000 0.258 66 E C -0.119 176.526 176.600 0.075 0.000 0.893 66 E CA 0.068 56.562 56.400 0.158 0.000 0.798 66 E CB 1.567 31.449 29.700 0.302 0.000 1.242 66 E HN 1.555 nan 8.360 nan 0.000 0.414 67 G N 2.949 111.777 108.800 0.047 0.000 2.343 67 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.289 67 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.289 67 G C -0.180 174.733 174.900 0.023 0.000 1.295 67 G CA -0.425 44.693 45.100 0.031 0.000 0.869 67 G HN 0.443 nan 8.290 nan 0.000 0.522 68 D N 0.263 120.678 120.400 0.025 0.000 2.182 68 D HA -0.045 4.594 4.640 -0.001 0.000 0.201 68 D C 1.176 177.493 176.300 0.028 0.000 0.986 68 D CA 1.990 56.005 54.000 0.026 0.000 0.847 68 D CB 0.061 40.877 40.800 0.028 0.000 0.942 68 D HN 0.543 nan 8.370 nan 0.000 0.467 69 D N -0.492 119.929 120.400 0.035 0.000 2.788 69 D HA -0.018 4.621 4.640 -0.001 0.000 0.289 69 D C 1.135 177.404 176.300 -0.052 0.000 1.340 69 D CA -0.160 53.861 54.000 0.035 0.000 0.831 69 D CB -0.529 40.359 40.800 0.147 0.000 1.103 69 D HN 0.312 nan 8.370 nan 0.000 0.476 70 E N 0.655 120.825 120.200 -0.050 0.000 2.110 70 E HA -0.228 4.121 4.350 -0.001 0.000 0.193 70 E C 1.051 177.577 176.600 -0.123 0.000 0.988 70 E CA 0.723 57.072 56.400 -0.085 0.000 0.804 70 E CB -0.159 29.526 29.700 -0.024 0.000 0.745 70 E HN 0.120 nan 8.360 nan 0.000 0.458 71 E N 1.127 121.274 120.200 -0.088 0.000 2.047 71 E HA -0.173 4.176 4.350 -0.001 0.000 0.191 71 E C 1.957 178.474 176.600 -0.140 0.000 0.987 71 E CA 1.376 57.724 56.400 -0.087 0.000 0.799 71 E CB -0.065 29.607 29.700 -0.047 0.000 0.752 71 E HN 0.378 nan 8.360 nan 0.000 0.449 72 E N 0.932 121.041 120.200 -0.152 0.000 2.150 72 E HA -0.067 4.282 4.350 -0.001 0.000 0.193 72 E C 1.858 178.144 176.600 -0.523 0.000 0.985 72 E CA 1.022 57.318 56.400 -0.174 0.000 0.814 72 E CB -0.278 29.423 29.700 0.002 0.000 0.752 72 E HN 0.254 nan 8.360 nan 0.000 0.466 73 A N 0.994 123.296 122.820 -0.863 0.000 1.873 73 A HA -0.149 4.170 4.320 -0.001 0.000 0.215 73 A C 2.070 179.251 177.584 -0.672 0.000 1.186 73 A CA 1.078 52.257 52.037 -1.430 0.000 0.616 73 A CB -0.431 17.967 19.000 -1.004 0.000 0.823 73 A HN 0.134 nan 8.150 nan 0.000 0.442 74 I N 0.082 120.427 120.570 -0.374 0.000 2.286 74 I HA -0.198 3.971 4.170 -0.001 0.000 0.248 74 I C 2.366 178.382 176.117 -0.169 0.000 1.115 74 I CA 1.841 63.017 61.300 -0.207 0.000 1.392 74 I CB -1.090 36.839 38.000 -0.118 0.000 1.065 74 I HN 0.457 nan 8.210 nan 0.000 0.418 75 K N 1.202 121.501 120.400 -0.168 0.000 2.097 75 K HA -0.157 4.162 4.320 -0.001 0.000 0.206 75 K C 2.177 178.718 176.600 -0.098 0.000 1.049 75 K CA 1.529 57.752 56.287 -0.107 0.000 0.933 75 K CB 0.043 32.495 32.500 -0.079 0.000 0.717 75 K HN 0.241 nan 8.250 nan 0.000 0.442 76 A N 1.095 123.839 122.820 -0.127 0.000 1.930 76 A HA -0.093 4.226 4.320 -0.001 0.000 0.217 76 A C 2.066 179.601 177.584 -0.082 0.000 1.175 76 A CA 1.148 53.157 52.037 -0.046 0.000 0.627 76 A CB -0.472 18.590 19.000 0.103 0.000 0.815 76 A HN 0.307 nan 8.150 nan 0.000 0.443 77 L N -0.721 120.416 121.223 -0.143 0.000 2.109 77 L HA -0.110 4.229 4.340 -0.001 0.000 0.207 77 L C 2.469 179.282 176.870 -0.095 0.000 1.086 77 L CA 0.674 55.421 54.840 -0.156 0.000 0.760 77 L CB -0.424 41.505 42.059 -0.217 0.000 0.910 77 L HN 0.227 nan 8.230 nan 0.000 0.437 78 V N -0.267 119.600 119.914 -0.078 0.000 2.307 78 V HA -0.278 3.841 4.120 -0.001 0.000 0.245 78 V C 2.116 178.161 176.094 -0.083 0.000 1.045 78 V CA 1.828 64.093 62.300 -0.059 0.000 1.024 78 V CB -0.470 31.327 31.823 -0.044 0.000 0.651 78 V HN 0.417 nan 8.190 nan 0.000 0.449 79 D N -0.106 120.246 120.400 -0.081 0.000 2.123 79 D HA -0.172 4.467 4.640 -0.001 0.000 0.196 79 D C 1.965 178.188 176.300 -0.128 0.000 0.992 79 D CA 1.285 55.237 54.000 -0.080 0.000 0.833 79 D CB -0.316 40.452 40.800 -0.054 0.000 0.954 79 D HN 0.336 nan 8.370 nan 0.000 0.455 80 L N 0.798 121.921 121.223 -0.168 0.000 2.017 80 L HA -0.098 4.241 4.340 -0.001 0.000 0.208 80 L C 2.198 178.735 176.870 -0.555 0.000 1.073 80 L CA 1.330 55.997 54.840 -0.289 0.000 0.745 80 L CB -0.506 41.407 42.059 -0.243 0.000 0.894 80 L HN -0.005 nan 8.230 nan 0.000 0.432 81 I N -0.500 119.775 120.570 -0.491 0.000 2.208 81 I HA -0.300 3.869 4.170 -0.001 0.000 0.245 81 I C 2.275 178.237 176.117 -0.258 0.000 1.097 81 I CA 1.525 62.546 61.300 -0.466 0.000 1.363 81 I CB -0.365 37.556 38.000 -0.132 0.000 1.051 81 I HN 0.364 nan 8.210 nan 0.000 0.413 82 E N 0.187 120.288 120.200 -0.165 0.000 2.347 82 E HA -0.140 4.209 4.350 -0.001 0.000 0.196 82 E C 1.946 178.495 176.600 -0.084 0.000 1.008 82 E CA 1.218 57.563 56.400 -0.091 0.000 0.852 82 E CB -0.017 29.647 29.700 -0.061 0.000 0.783 82 E HN 0.491 nan 8.360 nan 0.000 0.505 83 S N 0.446 116.071 115.700 -0.125 0.000 2.631 83 S HA 0.047 4.516 4.470 -0.001 0.000 0.217 83 S C 0.543 175.110 174.600 -0.055 0.000 0.958 83 S CA -0.170 57.982 58.200 -0.080 0.000 0.920 83 S CB -0.132 63.021 63.200 -0.078 0.000 0.776 83 S HN 0.110 nan 8.310 nan 0.000 0.517 84 K N 0.281 120.634 120.400 -0.078 0.000 3.035 84 K HA -0.218 4.102 4.320 -0.001 0.000 0.262 84 K C -0.596 176.125 176.600 0.203 0.000 1.024 84 K CA 0.681 57.002 56.287 0.057 0.000 0.748 84 K CB -2.440 30.115 32.500 0.092 0.000 1.247 84 K HN 0.504 nan 8.250 nan 0.000 0.482 85 F N -1.694 118.285 119.950 0.048 0.000 3.084 85 F HA -0.285 4.242 4.527 -0.001 0.000 0.286 85 F C 1.226 177.049 175.800 0.038 0.000 0.855 85 F CA 1.554 59.584 58.000 0.050 0.000 1.091 85 F CB -2.023 37.014 39.000 0.061 0.000 1.177 85 F HN 0.506 nan 8.300 nan 0.000 0.542 86 G N -0.548 108.327 108.800 0.125 0.000 2.136 86 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.242 86 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.242 86 G C 0.090 175.041 174.900 0.086 0.000 0.989 86 G CA 0.270 45.423 45.100 0.088 0.000 0.682 86 G HN 0.548 nan 8.290 nan 0.000 0.522 87 E N 0.000 120.261 120.200 0.102 0.000 2.725 87 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 87 E CA 0.000 56.449 56.400 0.081 0.000 0.976 87 E CB 0.000 29.758 29.700 0.096 0.000 0.812 87 E HN 0.000 nan 8.360 nan 0.000 0.440