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 2ckb_1_M DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNCYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAC RVKHDSMAEP KTVYWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.196 176.117 0.133 0.000 1.063 1 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 1 I CB 0.000 37.981 38.000 -0.032 0.000 1.214 2 Q N 4.823 124.701 119.800 0.129 0.000 2.281 2 Q HA 0.375 4.715 4.340 -0.000 0.000 0.267 2 Q C -1.325 174.787 176.000 0.186 0.000 1.053 2 Q CA 0.289 56.199 55.803 0.179 0.000 0.905 2 Q CB 0.308 29.121 28.738 0.126 0.000 1.195 2 Q HN 0.187 nan 8.270 nan 0.000 0.398 3 K N 2.525 123.075 120.400 0.249 0.000 2.668 3 K HA 0.254 4.574 4.320 -0.000 0.000 0.246 3 K C -0.955 175.726 176.600 0.136 0.000 0.976 3 K CA -0.452 55.950 56.287 0.191 0.000 0.902 3 K CB 1.824 34.466 32.500 0.236 0.000 1.172 3 K HN 0.534 nan 8.250 nan 0.000 0.452 4 T N 5.437 120.042 114.554 0.085 0.000 2.867 4 T HA 0.065 4.415 4.350 -0.000 0.000 0.297 4 T C -2.134 172.576 174.700 0.017 0.000 0.989 4 T CA -0.605 61.511 62.100 0.026 0.000 1.159 4 T CB 0.143 69.035 68.868 0.040 0.000 0.928 4 T HN 0.286 nan 8.240 nan 0.000 0.538 5 P HA 0.090 nan 4.420 nan 0.000 0.271 5 P C -0.623 176.700 177.300 0.038 0.000 1.216 5 P CA -0.444 62.691 63.100 0.058 0.000 0.771 5 P CB 0.631 32.259 31.700 -0.121 0.000 0.864 6 Q N 2.752 122.583 119.800 0.052 0.000 2.257 6 Q HA 0.498 4.838 4.340 -0.000 0.000 0.255 6 Q C 0.086 176.085 176.000 -0.002 0.000 0.920 6 Q CA -0.346 55.461 55.803 0.006 0.000 0.927 6 Q CB 1.365 30.083 28.738 -0.033 0.000 1.229 6 Q HN 0.485 nan 8.270 nan 0.000 0.433 7 I N 1.473 122.059 120.570 0.027 0.000 2.465 7 I HA 0.390 4.560 4.170 -0.000 0.000 0.291 7 I C -0.058 176.128 176.117 0.116 0.000 1.014 7 I CA -0.760 60.577 61.300 0.061 0.000 1.093 7 I CB 1.714 39.746 38.000 0.053 0.000 1.267 7 I HN 0.255 nan 8.210 nan 0.000 0.431 8 Q N 4.713 124.632 119.800 0.199 0.000 2.397 8 Q HA 0.744 5.084 4.340 -0.000 0.000 0.275 8 Q C -1.456 174.765 176.000 0.368 0.000 1.090 8 Q CA -0.933 55.044 55.803 0.289 0.000 0.809 8 Q CB 3.761 32.698 28.738 0.332 0.000 1.362 8 Q HN 0.467 nan 8.270 nan 0.000 0.431 9 V N 2.064 122.212 119.914 0.389 0.000 2.709 9 V HA 0.711 4.831 4.120 -0.000 0.000 0.308 9 V C -1.149 175.195 176.094 0.417 0.000 1.062 9 V CA -0.815 61.640 62.300 0.258 0.000 0.901 9 V CB 1.229 33.162 31.823 0.184 0.000 1.003 9 V HN 0.862 nan 8.190 nan 0.000 0.425 10 Y N 0.857 121.133 120.300 -0.039 0.000 2.851 10 Y HA 0.732 5.282 4.550 -0.000 0.000 0.359 10 Y C -0.475 175.297 175.900 -0.213 0.000 1.231 10 Y CA -0.761 57.309 58.100 -0.049 0.000 1.106 10 Y CB 0.683 39.178 38.460 0.059 0.000 1.409 10 Y HN 0.732 nan 8.280 nan 0.000 0.454 11 S N 0.788 116.488 115.700 0.001 0.000 2.747 11 S HA 0.657 5.127 4.470 -0.000 0.000 0.300 11 S C 0.392 175.075 174.600 0.140 0.000 1.121 11 S CA -0.679 57.483 58.200 -0.063 0.000 0.995 11 S CB 2.367 65.619 63.200 0.087 0.000 1.113 11 S HN 0.888 nan 8.310 nan 0.000 0.547 12 R N 0.719 121.290 120.500 0.119 0.000 2.082 12 R HA 0.163 4.503 4.340 -0.000 0.000 0.218 12 R C 0.418 176.773 176.300 0.093 0.000 1.171 12 R CA 1.301 57.458 56.100 0.095 0.000 0.914 12 R CB -1.898 28.448 30.300 0.077 0.000 0.806 12 R HN 0.886 nan 8.270 nan 0.000 0.453 13 H N 0.903 120.012 119.070 0.064 0.000 2.503 13 H HA 0.161 4.717 4.556 -0.000 0.000 0.375 13 H C -1.798 173.590 175.328 0.100 0.000 1.801 13 H CA -1.071 55.018 56.048 0.068 0.000 1.450 13 H CB -1.025 28.770 29.762 0.055 0.000 1.601 13 H HN 0.289 nan 8.280 nan 0.000 0.581 14 P HA 0.069 nan 4.420 nan 0.000 0.275 14 P C -2.407 175.012 177.300 0.198 0.000 1.228 14 P CA -1.582 61.627 63.100 0.182 0.000 0.786 14 P CB 0.119 31.896 31.700 0.128 0.000 0.927 15 P HA 0.105 nan 4.420 nan 0.000 0.252 15 P C 0.449 177.834 177.300 0.141 0.000 1.694 15 P CA 0.413 63.673 63.100 0.267 0.000 1.163 15 P CB 0.111 32.047 31.700 0.395 0.000 1.934 16 E N 2.782 123.036 120.200 0.091 0.000 4.505 16 E HA 0.150 4.500 4.350 -0.000 0.000 0.553 16 E C -0.013 176.599 176.600 0.019 0.000 1.022 16 E CA -0.212 56.215 56.400 0.044 0.000 3.619 16 E CB 0.334 30.049 29.700 0.025 0.000 2.034 16 E HN 0.340 nan 8.360 nan 0.000 0.479 17 N N -2.540 116.158 118.700 -0.004 0.000 2.636 17 N HA 0.211 4.951 4.740 -0.000 0.000 0.261 17 N C -0.955 174.542 175.510 -0.021 0.000 1.195 17 N CA 0.118 53.158 53.050 -0.017 0.000 0.902 17 N CB 1.791 40.273 38.487 -0.009 0.000 1.627 17 N HN 0.629 nan 8.380 nan 0.000 0.491 18 G N 1.354 110.139 108.800 -0.025 0.000 2.233 18 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.270 18 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.270 18 G C -0.592 174.296 174.900 -0.020 0.000 1.011 18 G CA 0.707 45.798 45.100 -0.016 0.000 0.762 18 G HN 0.375 nan 8.290 nan 0.000 0.511 19 K N 0.317 120.696 120.400 -0.035 0.000 2.507 19 K HA 0.383 4.703 4.320 -0.000 0.000 0.251 19 K C -2.669 173.898 176.600 -0.056 0.000 0.943 19 K CA -1.876 54.388 56.287 -0.038 0.000 0.794 19 K CB 2.983 35.463 32.500 -0.035 0.000 1.188 19 K HN 0.031 nan 8.250 nan 0.000 0.428 20 P HA 0.044 nan 4.420 nan 0.000 0.266 20 P C -0.421 176.845 177.300 -0.057 0.000 1.195 20 P CA 0.149 63.233 63.100 -0.027 0.000 0.768 20 P CB 0.889 32.579 31.700 -0.016 0.000 0.838 21 N N 1.498 120.226 118.700 0.047 0.000 3.621 21 N HA 0.551 5.291 4.740 -0.000 0.000 0.345 21 N C -1.298 174.306 175.510 0.158 0.000 1.646 21 N CA -0.339 52.752 53.050 0.068 0.000 0.731 21 N CB 1.035 39.629 38.487 0.178 0.000 2.435 21 N HN 0.215 nan 8.380 nan 0.000 0.613 22 I N 0.589 121.219 120.570 0.100 0.000 3.004 22 I HA 0.449 4.619 4.170 -0.000 0.000 0.305 22 I C -1.509 174.237 176.117 -0.619 0.000 1.312 22 I CA -0.452 60.712 61.300 -0.228 0.000 0.992 22 I CB 2.411 40.353 38.000 -0.096 0.000 1.282 22 I HN 0.373 nan 8.210 nan 0.000 0.449 23 L N 4.717 125.412 121.223 -0.879 0.000 2.401 23 L HA 0.656 4.996 4.340 -0.000 0.000 0.266 23 L C -1.151 175.348 176.870 -0.619 0.000 0.991 23 L CA -0.164 54.080 54.840 -0.993 0.000 0.818 23 L CB 1.751 42.878 42.059 -1.553 0.000 1.321 23 L HN 0.565 nan 8.230 nan 0.000 0.413 24 N N 2.258 120.557 118.700 -0.668 0.000 2.545 24 N HA 0.529 5.269 4.740 -0.000 0.000 0.289 24 N C -1.518 173.766 175.510 -0.378 0.000 1.279 24 N CA -0.411 52.321 53.050 -0.529 0.000 0.824 24 N CB 2.089 40.114 38.487 -0.769 0.000 1.395 24 N HN 0.585 nan 8.380 nan 0.000 0.526 25 C N 2.304 121.512 119.300 -0.152 0.000 3.432 25 C HA 0.207 4.667 4.460 -0.000 0.000 0.242 25 C C -0.932 174.155 174.990 0.162 0.000 1.152 25 C CA -0.637 58.384 59.018 0.005 0.000 1.242 25 C CB -1.708 26.018 27.740 -0.023 0.000 1.802 25 C HN 0.653 nan 8.230 nan 0.000 0.577 26 Y N 3.692 124.051 120.300 0.098 0.000 2.650 26 Y HA 0.484 5.034 4.550 -0.000 0.000 0.342 26 Y C -0.149 175.851 175.900 0.167 0.000 1.110 26 Y CA 0.530 58.730 58.100 0.167 0.000 1.438 26 Y CB 0.458 39.073 38.460 0.258 0.000 1.181 26 Y HN 0.439 nan 8.280 nan 0.000 0.526 27 V N 6.636 126.638 119.914 0.147 0.000 2.555 27 V HA 0.692 4.812 4.120 -0.000 0.000 0.302 27 V C 0.093 176.250 176.094 0.106 0.000 1.038 27 V CA -0.197 62.152 62.300 0.080 0.000 0.887 27 V CB 1.495 33.392 31.823 0.125 0.000 0.991 27 V HN 0.880 nan 8.190 nan 0.000 0.434 28 T N 0.608 115.182 114.554 0.034 0.000 2.598 28 T HA 0.481 4.831 4.350 -0.000 0.000 0.289 28 T C 0.005 174.714 174.700 0.015 0.000 1.056 28 T CA -0.351 61.713 62.100 -0.060 0.000 1.088 28 T CB 1.208 69.888 68.868 -0.313 0.000 1.519 28 T HN 0.412 nan 8.240 nan 0.000 0.488 29 Q N 0.057 119.792 119.800 -0.108 0.000 2.374 29 Q HA -0.137 4.203 4.340 -0.000 0.000 0.281 29 Q C -0.594 175.433 176.000 0.046 0.000 1.154 29 Q CA 1.373 57.154 55.803 -0.038 0.000 0.926 29 Q CB -2.175 26.560 28.738 -0.005 0.000 1.308 29 Q HN 0.582 nan 8.270 nan 0.000 0.520 30 F N -4.272 115.695 119.950 0.028 0.000 2.538 30 F HA 0.684 5.211 4.527 -0.000 0.000 0.325 30 F C 0.844 176.739 175.800 0.158 0.000 1.066 30 F CA -1.101 56.860 58.000 -0.066 0.000 0.946 30 F CB 1.129 39.887 39.000 -0.403 0.000 1.199 30 F HN -0.046 nan 8.300 nan 0.000 0.473 31 H N 1.088 120.414 119.070 0.427 0.000 2.560 31 H HA 0.343 4.899 4.556 -0.000 0.000 0.324 31 H C -2.017 173.431 175.328 0.199 0.000 1.329 31 H CA -0.178 56.111 56.048 0.402 0.000 2.007 31 H CB -0.362 29.597 29.762 0.329 0.000 1.551 31 H HN 0.325 nan 8.280 nan 0.000 0.623 32 P HA -0.103 nan 4.420 nan 0.000 0.231 32 P C -2.030 174.991 177.300 -0.465 0.000 1.048 32 P CA 0.078 63.097 63.100 -0.135 0.000 0.925 32 P CB -0.145 31.552 31.700 -0.005 0.000 0.852 33 P HA -0.232 nan 4.420 nan 0.000 0.221 33 P C -0.065 176.941 177.300 -0.489 0.000 1.151 33 P CA 1.584 63.973 63.100 -1.185 0.000 0.843 33 P CB -0.531 30.378 31.700 -1.318 0.000 0.778 34 H N -0.334 118.614 119.070 -0.203 0.000 2.819 34 H HA 0.499 5.055 4.556 -0.000 0.000 0.303 34 H C 0.526 175.746 175.328 -0.179 0.000 1.058 34 H CA -0.414 55.540 56.048 -0.155 0.000 1.471 34 H CB 0.309 29.983 29.762 -0.146 0.000 1.480 34 H HN 0.084 nan 8.280 nan 0.000 0.517 35 I N 1.735 122.271 120.570 -0.057 0.000 3.004 35 I HA 0.205 4.375 4.170 -0.000 0.000 0.305 35 I C -1.150 174.910 176.117 -0.095 0.000 1.312 35 I CA -0.732 60.491 61.300 -0.127 0.000 0.992 35 I CB 2.533 40.346 38.000 -0.311 0.000 1.282 35 I HN 0.624 nan 8.210 nan 0.000 0.449 36 E N 6.453 126.597 120.200 -0.093 0.000 2.145 36 E HA 0.538 4.888 4.350 -0.000 0.000 0.270 36 E C -1.308 175.246 176.600 -0.077 0.000 0.906 36 E CA -0.456 55.902 56.400 -0.071 0.000 0.761 36 E CB 2.182 31.847 29.700 -0.058 0.000 1.116 36 E HN 0.333 nan 8.360 nan 0.000 0.408 37 I N 2.834 123.364 120.570 -0.067 0.000 2.410 37 I HA 0.228 4.398 4.170 -0.000 0.000 0.286 37 I C -0.518 175.568 176.117 -0.052 0.000 1.009 37 I CA -0.519 60.744 61.300 -0.062 0.000 1.111 37 I CB 1.652 39.621 38.000 -0.053 0.000 1.262 37 I HN 0.340 nan 8.210 nan 0.000 0.443 38 Q N 6.385 126.156 119.800 -0.049 0.000 2.325 38 Q HA 0.566 4.906 4.340 -0.000 0.000 0.270 38 Q C -1.071 174.903 176.000 -0.043 0.000 1.020 38 Q CA -0.525 55.251 55.803 -0.045 0.000 0.785 38 Q CB 2.433 31.147 28.738 -0.040 0.000 1.259 38 Q HN 0.568 nan 8.270 nan 0.000 0.452 39 M N 5.101 124.675 119.600 -0.042 0.000 2.080 39 M HA 0.406 4.886 4.480 -0.000 0.000 0.350 39 M C -0.998 175.303 176.300 0.002 0.000 1.173 39 M CA -0.315 54.967 55.300 -0.029 0.000 1.052 39 M CB 0.294 32.858 32.600 -0.061 0.000 1.577 39 M HN 0.413 nan 8.290 nan 0.000 0.455 40 L N 2.252 123.491 121.223 0.027 0.000 2.301 40 L HA 0.726 5.066 4.340 -0.000 0.000 0.264 40 L C -0.320 176.585 176.870 0.059 0.000 1.016 40 L CA -1.000 53.858 54.840 0.030 0.000 0.821 40 L CB 1.610 43.667 42.059 -0.003 0.000 1.346 40 L HN 0.571 nan 8.230 nan 0.000 0.429 41 K N 1.621 122.012 120.400 -0.014 0.000 2.687 41 K HA 0.379 4.699 4.320 -0.000 0.000 0.197 41 K C -0.710 175.816 176.600 -0.125 0.000 1.049 41 K CA -0.301 55.882 56.287 -0.175 0.000 1.030 41 K CB 0.165 32.555 32.500 -0.184 0.000 1.261 41 K HN 0.731 nan 8.250 nan 0.000 0.565 42 N N 2.523 121.181 118.700 -0.071 0.000 3.087 42 N HA -0.122 4.618 4.740 -0.000 0.000 0.246 42 N C 0.431 175.948 175.510 0.012 0.000 1.135 42 N CA 1.011 54.050 53.050 -0.019 0.000 0.733 42 N CB -1.307 37.155 38.487 -0.041 0.000 1.096 42 N HN 0.940 nan 8.380 nan 0.000 0.552 43 G N 0.099 108.914 108.800 0.025 0.000 2.234 43 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.260 43 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.260 43 G C -0.048 174.855 174.900 0.005 0.000 0.987 43 G CA 1.114 46.228 45.100 0.023 0.000 0.625 43 G HN 0.798 nan 8.290 nan 0.000 0.532 44 K N 0.971 121.370 120.400 -0.002 0.000 2.235 44 K HA 0.651 4.971 4.320 -0.000 0.000 0.266 44 K C 0.394 176.991 176.600 -0.005 0.000 0.980 44 K CA -1.145 55.139 56.287 -0.005 0.000 0.849 44 K CB 1.466 33.962 32.500 -0.006 0.000 1.098 44 K HN 0.011 nan 8.250 nan 0.000 0.445 45 K N 3.445 123.842 120.400 -0.006 0.000 2.440 45 K HA 0.103 4.423 4.320 -0.000 0.000 0.270 45 K C 0.417 177.017 176.600 -0.001 0.000 0.980 45 K CA -0.040 56.243 56.287 -0.007 0.000 0.953 45 K CB 0.296 32.787 32.500 -0.015 0.000 0.925 45 K HN 0.625 nan 8.250 nan 0.000 0.497 46 I N 2.285 122.855 120.570 0.000 0.000 2.566 46 I HA 0.089 4.259 4.170 -0.000 0.000 0.303 46 I C -1.117 174.993 176.117 -0.013 0.000 0.983 46 I CA -2.142 59.161 61.300 0.007 0.000 1.235 46 I CB 1.087 39.099 38.000 0.020 0.000 1.386 46 I HN 0.403 nan 8.210 nan 0.000 0.494 47 P HA -0.061 nan 4.420 nan 0.000 0.213 47 P C -0.110 177.168 177.300 -0.037 0.000 1.170 47 P CA 1.136 64.224 63.100 -0.019 0.000 0.893 47 P CB 0.157 31.851 31.700 -0.010 0.000 0.784 48 K N 0.573 120.945 120.400 -0.046 0.000 2.219 48 K HA 0.188 4.508 4.320 -0.000 0.000 0.280 48 K C -0.054 176.472 176.600 -0.124 0.000 1.104 48 K CA -0.176 56.065 56.287 -0.077 0.000 0.925 48 K CB 0.609 33.065 32.500 -0.074 0.000 1.261 48 K HN -0.144 nan 8.250 nan 0.000 0.445 49 V N 3.831 123.670 119.914 -0.125 0.000 3.272 49 V HA -0.024 4.096 4.120 -0.000 0.000 0.361 49 V C 0.113 176.068 176.094 -0.232 0.000 1.288 49 V CA -0.021 62.186 62.300 -0.156 0.000 1.315 49 V CB -0.693 31.069 31.823 -0.102 0.000 1.235 49 V HN 0.669 nan 8.190 nan 0.000 0.465 50 E N 1.937 121.941 120.200 -0.326 0.000 2.875 50 E HA -0.186 4.164 4.350 -0.000 0.000 0.268 50 E C 0.086 176.423 176.600 -0.437 0.000 0.799 50 E CA 1.051 57.166 56.400 -0.475 0.000 1.007 50 E CB -0.251 28.885 29.700 -0.940 0.000 0.779 50 E HN 0.554 nan 8.360 nan 0.000 0.463 51 M N 1.016 120.526 119.600 -0.150 0.000 2.478 51 M HA 0.163 4.643 4.480 -0.000 0.000 0.327 51 M C 0.528 176.862 176.300 0.057 0.000 1.187 51 M CA -0.469 54.814 55.300 -0.029 0.000 1.022 51 M CB 1.588 34.172 32.600 -0.026 0.000 1.629 51 M HN 0.074 nan 8.290 nan 0.000 0.461 52 S N 0.688 116.447 115.700 0.098 0.000 2.693 52 S HA 0.270 4.740 4.470 -0.000 0.000 0.276 52 S C -1.061 173.562 174.600 0.038 0.000 1.192 52 S CA -0.934 57.319 58.200 0.087 0.000 0.994 52 S CB 0.627 63.891 63.200 0.108 0.000 1.012 52 S HN 0.522 nan 8.310 nan 0.000 0.550 53 D N 1.525 121.934 120.400 0.014 0.000 2.348 53 D HA 0.161 4.801 4.640 -0.000 0.000 0.253 53 D C 0.172 176.417 176.300 -0.093 0.000 1.161 53 D CA 0.139 54.123 54.000 -0.027 0.000 0.876 53 D CB 0.207 40.993 40.800 -0.023 0.000 1.160 53 D HN 0.308 nan 8.370 nan 0.000 0.459 54 M N 1.831 121.360 119.600 -0.118 0.000 2.235 54 M HA -0.035 4.445 4.480 -0.000 0.000 0.336 54 M C 0.037 176.025 176.300 -0.521 0.000 1.146 54 M CA 1.178 56.344 55.300 -0.224 0.000 1.018 54 M CB 0.249 32.767 32.600 -0.137 0.000 1.694 54 M HN 0.493 nan 8.290 nan 0.000 0.451 55 S N 1.680 116.876 115.700 -0.840 0.000 2.998 55 S HA 0.929 5.399 4.470 -0.000 0.000 0.321 55 S C -1.304 172.373 174.600 -1.540 0.000 1.171 55 S CA -0.730 56.594 58.200 -1.461 0.000 0.882 55 S CB 1.747 63.981 63.200 -1.611 0.000 1.301 55 S HN 0.609 nan 8.310 nan 0.000 0.629 56 F N -0.828 118.780 119.950 -0.569 0.000 2.807 56 F HA 0.839 5.366 4.527 -0.000 0.000 0.316 56 F C -0.468 175.359 175.800 0.045 0.000 1.162 56 F CA -1.223 56.567 58.000 -0.349 0.000 0.910 56 F CB 0.904 39.578 39.000 -0.544 0.000 1.314 56 F HN 0.521 nan 8.300 nan 0.000 0.454 57 S N -0.516 115.333 115.700 0.247 0.000 2.595 57 S HA 0.497 4.967 4.470 -0.000 0.000 0.281 57 S C 0.332 174.899 174.600 -0.055 0.000 1.117 57 S CA -0.678 57.606 58.200 0.140 0.000 0.873 57 S CB 1.706 64.964 63.200 0.097 0.000 1.108 57 S HN 0.642 nan 8.310 nan 0.000 0.477 58 K N 1.311 121.629 120.400 -0.137 0.000 2.351 58 K HA -0.187 4.133 4.320 -0.000 0.000 0.204 58 K C 0.696 176.939 176.600 -0.596 0.000 1.041 58 K CA 2.167 58.257 56.287 -0.328 0.000 0.935 58 K CB -0.344 32.017 32.500 -0.231 0.000 0.734 58 K HN 0.645 nan 8.250 nan 0.000 0.486 59 D N -2.605 117.541 120.400 -0.423 0.000 2.463 59 D HA -0.001 4.639 4.640 -0.000 0.000 0.224 59 D C -0.047 176.083 176.300 -0.283 0.000 1.174 59 D CA -0.443 53.269 54.000 -0.481 0.000 0.829 59 D CB -0.696 39.978 40.800 -0.210 0.000 0.993 59 D HN 0.495 nan 8.370 nan 0.000 0.497 60 W N -0.497 120.768 121.300 -0.059 0.000 1.133 60 W HA -0.313 4.347 4.660 -0.000 0.000 0.228 60 W C 0.579 176.993 176.519 -0.176 0.000 0.949 60 W CA 0.247 57.543 57.345 -0.082 0.000 0.374 60 W CB -1.894 27.591 29.460 0.042 0.000 1.948 60 W HN -0.091 nan 8.180 nan 0.000 1.281 61 S N 0.752 116.523 115.700 0.119 0.000 2.572 61 S HA 0.276 4.746 4.470 -0.000 0.000 0.262 61 S C -0.453 173.950 174.600 -0.329 0.000 1.375 61 S CA -0.106 58.100 58.200 0.010 0.000 0.996 61 S CB 0.236 63.442 63.200 0.009 0.000 0.892 61 S HN 0.078 nan 8.310 nan 0.000 0.562 62 F N 0.780 120.441 119.950 -0.481 0.000 2.495 62 F HA 0.521 5.048 4.527 -0.000 0.000 0.327 62 F C -0.050 175.327 175.800 -0.705 0.000 1.103 62 F CA -1.110 56.517 58.000 -0.622 0.000 0.949 62 F CB 0.890 39.455 39.000 -0.724 0.000 1.142 62 F HN 0.569 nan 8.300 nan 0.000 0.457 63 Y N 1.711 121.903 120.300 -0.180 0.000 2.549 63 Y HA 0.916 5.466 4.550 -0.000 0.000 0.339 63 Y C -1.228 174.758 175.900 0.143 0.000 1.053 63 Y CA -1.986 56.099 58.100 -0.026 0.000 1.105 63 Y CB 1.824 40.316 38.460 0.052 0.000 1.258 63 Y HN 0.547 nan 8.280 nan 0.000 0.478 64 I N 2.211 123.057 120.570 0.459 0.000 2.771 64 I HA 0.410 4.580 4.170 -0.000 0.000 0.291 64 I C -2.481 173.868 176.117 0.388 0.000 1.527 64 I CA -1.118 60.385 61.300 0.339 0.000 1.024 64 I CB 2.172 40.322 38.000 0.251 0.000 1.388 64 I HN 0.855 nan 8.210 nan 0.000 0.447 65 L N 7.542 128.941 121.223 0.293 0.000 2.337 65 L HA 0.939 5.279 4.340 -0.000 0.000 0.269 65 L C -0.228 176.747 176.870 0.176 0.000 1.018 65 L CA -0.062 54.922 54.840 0.240 0.000 0.876 65 L CB 0.834 42.982 42.059 0.148 0.000 1.236 65 L HN 0.857 nan 8.230 nan 0.000 0.436 66 A N 4.381 127.274 122.820 0.121 0.000 2.388 66 A HA 0.545 4.865 4.320 -0.000 0.000 0.257 66 A C -0.615 176.986 177.584 0.029 0.000 1.095 66 A CA -0.093 51.968 52.037 0.040 0.000 0.791 66 A CB 0.076 19.067 19.000 -0.015 0.000 1.029 66 A HN 0.879 nan 8.150 nan 0.000 0.489 67 H N 0.918 119.909 119.070 -0.132 0.000 3.179 67 H HA 0.390 4.946 4.556 -0.000 0.000 0.331 67 H C -0.235 174.974 175.328 -0.198 0.000 1.013 67 H CA -0.006 55.918 56.048 -0.207 0.000 1.430 67 H CB 0.093 29.739 29.762 -0.194 0.000 1.895 67 H HN 0.584 nan 8.280 nan 0.000 0.468 68 T N 1.211 115.591 114.554 -0.291 0.000 3.595 68 T HA 0.264 4.614 4.350 -0.000 0.000 0.185 68 T C 0.191 174.758 174.700 -0.222 0.000 0.714 68 T CA 0.141 62.074 62.100 -0.278 0.000 2.571 68 T CB 0.597 69.311 68.868 -0.257 0.000 2.075 68 T HN 0.748 nan 8.240 nan 0.000 0.333 69 E N -0.108 119.927 120.200 -0.276 0.000 3.260 69 E HA 0.367 4.717 4.350 -0.000 0.000 0.328 69 E C -1.972 174.590 176.600 -0.065 0.000 1.112 69 E CA -0.872 55.427 56.400 -0.168 0.000 0.898 69 E CB 0.760 30.432 29.700 -0.047 0.000 1.191 69 E HN 0.521 nan 8.360 nan 0.000 0.480 70 F N -0.041 119.837 119.950 -0.120 0.000 2.858 70 F HA 0.713 5.240 4.527 -0.000 0.000 0.319 70 F C -1.721 174.036 175.800 -0.072 0.000 1.166 70 F CA -1.211 56.734 58.000 -0.092 0.000 0.899 70 F CB 1.085 39.977 39.000 -0.181 0.000 1.332 70 F HN 0.162 nan 8.300 nan 0.000 0.461 71 T N 3.754 118.357 114.554 0.082 0.000 2.906 71 T HA 0.598 4.948 4.350 -0.000 0.000 0.302 71 T C -2.882 171.687 174.700 -0.218 0.000 1.002 71 T CA -0.879 61.158 62.100 -0.105 0.000 0.988 71 T CB 1.930 70.799 68.868 0.002 0.000 0.972 71 T HN 0.512 nan 8.240 nan 0.000 0.447 72 P HA 0.662 nan 4.420 nan 0.000 0.283 72 P C -1.067 176.219 177.300 -0.023 0.000 1.271 72 P CA -0.557 62.419 63.100 -0.207 0.000 0.841 72 P CB 1.085 32.624 31.700 -0.269 0.000 1.122 73 T N -3.523 111.069 114.554 0.063 0.000 3.105 73 T HA 0.211 4.561 4.350 -0.000 0.000 0.321 73 T C 0.764 175.480 174.700 0.028 0.000 1.135 73 T CA -0.530 61.590 62.100 0.032 0.000 1.053 73 T CB 1.564 70.452 68.868 0.032 0.000 1.133 73 T HN 0.385 nan 8.240 nan 0.000 0.463 74 E N 1.784 121.978 120.200 -0.011 0.000 2.279 74 E HA -0.281 4.069 4.350 -0.000 0.000 0.205 74 E C 1.959 178.543 176.600 -0.027 0.000 1.028 74 E CA 2.697 59.075 56.400 -0.038 0.000 0.830 74 E CB -0.375 29.302 29.700 -0.038 0.000 0.736 74 E HN 0.862 nan 8.360 nan 0.000 0.478 75 T N -1.731 112.820 114.554 -0.005 0.000 2.737 75 T HA -0.150 4.200 4.350 -0.000 0.000 0.265 75 T C 0.746 175.446 174.700 -0.001 0.000 1.038 75 T CA 1.178 63.275 62.100 -0.005 0.000 1.144 75 T CB -0.638 68.230 68.868 0.000 0.000 0.866 75 T HN 0.167 nan 8.240 nan 0.000 0.434 76 D N 1.937 122.349 120.400 0.021 0.000 2.111 76 D HA 0.328 4.968 4.640 -0.000 0.000 0.247 76 D C 0.106 176.419 176.300 0.022 0.000 1.266 76 D CA 1.095 55.092 54.000 -0.006 0.000 0.959 76 D CB 0.018 40.800 40.800 -0.031 0.000 1.258 76 D HN 0.589 nan 8.370 nan 0.000 0.534 77 T N -2.995 111.563 114.554 0.007 0.000 4.058 77 T HA 0.251 4.601 4.350 -0.000 0.000 0.297 77 T C -1.443 173.396 174.700 0.232 0.000 0.675 77 T CA -0.775 61.426 62.100 0.168 0.000 0.974 77 T CB -0.983 67.971 68.868 0.144 0.000 1.115 77 T HN 0.206 nan 8.240 nan 0.000 0.480 78 Y N 1.760 122.341 120.300 0.467 0.000 2.307 78 Y HA 0.870 5.420 4.550 -0.000 0.000 0.324 78 Y C 0.886 176.990 175.900 0.340 0.000 1.238 78 Y CA -0.008 58.344 58.100 0.419 0.000 1.280 78 Y CB 1.427 40.216 38.460 0.548 0.000 1.248 78 Y HN 1.097 nan 8.280 nan 0.000 0.508 79 A N -0.021 122.965 122.820 0.277 0.000 2.809 79 A HA 0.788 5.108 4.320 -0.000 0.000 0.310 79 A C -1.803 175.761 177.584 -0.033 0.000 1.138 79 A CA -0.633 51.420 52.037 0.026 0.000 0.610 79 A CB 0.934 19.657 19.000 -0.461 0.000 1.432 79 A HN 0.717 nan 8.150 nan 0.000 0.597 80 C N -0.546 118.683 119.300 -0.120 0.000 3.181 80 C HA 0.750 5.210 4.460 -0.000 0.000 0.362 80 C C -0.501 174.433 174.990 -0.092 0.000 1.125 80 C CA -0.485 58.487 59.018 -0.077 0.000 1.265 80 C CB 1.680 29.398 27.740 -0.036 0.000 1.632 80 C HN 1.031 nan 8.230 nan 0.000 0.525 81 R N 2.199 122.657 120.500 -0.071 0.000 2.711 81 R HA 0.909 5.249 4.340 -0.000 0.000 0.284 81 R C -1.946 174.324 176.300 -0.050 0.000 0.968 81 R CA -0.351 55.713 56.100 -0.060 0.000 0.924 81 R CB 1.598 31.866 30.300 -0.053 0.000 1.162 81 R HN 0.501 nan 8.270 nan 0.000 0.465 82 V N 4.280 124.167 119.914 -0.045 0.000 2.462 82 V HA 0.270 4.390 4.120 -0.000 0.000 0.288 82 V C -0.714 175.355 176.094 -0.041 0.000 1.020 82 V CA -0.879 61.386 62.300 -0.058 0.000 0.857 82 V CB 1.559 33.334 31.823 -0.079 0.000 1.013 82 V HN 0.769 nan 8.190 nan 0.000 0.431 83 K N 4.684 125.060 120.400 -0.040 0.000 2.349 83 K HA 0.464 4.784 4.320 -0.000 0.000 0.288 83 K C -0.499 176.102 176.600 0.001 0.000 1.058 83 K CA -0.217 56.057 56.287 -0.021 0.000 0.953 83 K CB 0.512 32.990 32.500 -0.036 0.000 0.997 83 K HN 0.714 nan 8.250 nan 0.000 0.477 84 H N 1.679 120.691 119.070 -0.096 0.000 3.064 84 H HA 0.066 4.622 4.556 -0.000 0.000 0.352 84 H C -0.750 174.552 175.328 -0.044 0.000 1.260 84 H CA -0.461 55.524 56.048 -0.105 0.000 1.160 84 H CB 1.888 31.552 29.762 -0.163 0.000 1.879 84 H HN 0.538 nan 8.280 nan 0.000 0.544 85 D N 1.281 121.468 120.400 -0.356 0.000 2.378 85 D HA -0.067 4.573 4.640 -0.000 0.000 0.227 85 D C 1.704 178.055 176.300 0.085 0.000 1.012 85 D CA 1.246 55.175 54.000 -0.118 0.000 0.905 85 D CB 0.445 41.140 40.800 -0.176 0.000 0.895 85 D HN 0.488 nan 8.370 nan 0.000 0.532 86 S N -0.589 115.329 115.700 0.364 0.000 2.356 86 S HA -0.014 4.456 4.470 -0.000 0.000 0.219 86 S C 0.880 175.570 174.600 0.150 0.000 1.036 86 S CA 0.127 58.491 58.200 0.275 0.000 0.965 86 S CB -0.199 63.177 63.200 0.293 0.000 0.864 86 S HN 0.078 nan 8.310 nan 0.000 0.471 87 M N 1.173 120.856 119.600 0.138 0.000 2.342 87 M HA 0.748 5.228 4.480 -0.000 0.000 0.332 87 M C 1.148 177.483 176.300 0.059 0.000 1.166 87 M CA -0.117 55.230 55.300 0.078 0.000 1.086 87 M CB 0.772 33.407 32.600 0.058 0.000 1.541 87 M HN 0.116 nan 8.290 nan 0.000 0.462 88 A N 0.289 123.133 122.820 0.041 0.000 1.835 88 A HA 0.078 4.398 4.320 -0.000 0.000 0.213 88 A C 0.751 178.348 177.584 0.022 0.000 1.210 88 A CA 0.949 53.003 52.037 0.028 0.000 0.605 88 A CB -0.118 18.897 19.000 0.025 0.000 0.860 88 A HN 0.789 nan 8.150 nan 0.000 0.447 89 E N -0.463 119.751 120.200 0.023 0.000 2.191 89 E HA 0.321 4.671 4.350 -0.000 0.000 0.278 89 E C -1.985 174.625 176.600 0.018 0.000 0.972 89 E CA -2.116 54.294 56.400 0.017 0.000 0.804 89 E CB 0.639 30.350 29.700 0.018 0.000 1.110 89 E HN 0.034 nan 8.360 nan 0.000 0.394 90 P HA -0.245 nan 4.420 nan 0.000 0.220 90 P C -0.255 177.044 177.300 -0.002 0.000 1.146 90 P CA 1.357 64.457 63.100 0.001 0.000 0.816 90 P CB 0.060 31.755 31.700 -0.008 0.000 0.764 91 K N -0.599 119.805 120.400 0.007 0.000 6.419 91 K HA -0.158 4.162 4.320 -0.000 0.000 0.697 91 K C -0.910 175.683 176.600 -0.013 0.000 2.234 91 K CA 0.742 57.034 56.287 0.008 0.000 1.630 91 K CB -0.842 31.665 32.500 0.012 0.000 1.843 91 K HN 0.044 nan 8.250 nan 0.000 0.295 92 T N 2.917 117.460 114.554 -0.018 0.000 2.945 92 T HA 0.652 5.002 4.350 -0.000 0.000 0.286 92 T C -0.667 173.986 174.700 -0.078 0.000 1.025 92 T CA -0.770 61.275 62.100 -0.090 0.000 1.039 92 T CB 1.839 70.604 68.868 -0.171 0.000 1.068 92 T HN 0.349 nan 8.240 nan 0.000 0.497 93 V N 1.882 121.706 119.914 -0.149 0.000 2.733 93 V HA 0.377 4.497 4.120 -0.000 0.000 0.306 93 V C -1.548 174.481 176.094 -0.109 0.000 1.084 93 V CA -1.001 61.279 62.300 -0.035 0.000 0.905 93 V CB 1.643 33.493 31.823 0.045 0.000 1.010 93 V HN 0.820 nan 8.190 nan 0.000 0.424 94 Y N 2.448 122.837 120.300 0.148 0.000 2.320 94 Y HA 0.361 4.911 4.550 -0.000 0.000 0.334 94 Y C 0.026 176.096 175.900 0.284 0.000 1.055 94 Y CA -0.183 58.034 58.100 0.194 0.000 1.143 94 Y CB 1.120 39.660 38.460 0.133 0.000 1.193 94 Y HN 0.785 nan 8.280 nan 0.000 0.477 95 W N 5.586 127.056 121.300 0.283 0.000 2.489 95 W HA 0.048 4.708 4.660 -0.000 0.000 0.327 95 W C 0.238 176.900 176.519 0.239 0.000 1.436 95 W CA -0.743 56.748 57.345 0.244 0.000 1.315 95 W CB 0.276 29.901 29.460 0.274 0.000 1.373 95 W HN 0.519 nan 8.180 nan 0.000 0.557 96 D N 6.010 126.599 120.400 0.316 0.000 2.561 96 D HA 0.049 4.689 4.640 -0.000 0.000 0.232 96 D C 1.547 177.769 176.300 -0.131 0.000 1.198 96 D CA 0.021 54.035 54.000 0.023 0.000 0.826 96 D CB -0.343 40.524 40.800 0.112 0.000 0.992 96 D HN 0.666 nan 8.370 nan 0.000 0.490 97 R N 0.260 120.425 120.500 -0.557 0.000 3.614 97 R HA -0.309 4.031 4.340 -0.000 0.000 0.542 97 R C -0.549 175.830 176.300 0.131 0.000 0.241 97 R CA 2.408 58.381 56.100 -0.211 0.000 1.684 97 R CB -1.277 28.761 30.300 -0.435 0.000 0.889 97 R HN 0.334 nan 8.270 nan 0.000 0.611 98 D N 1.635 122.062 120.400 0.044 0.000 2.606 98 D HA 0.140 4.780 4.640 -0.000 0.000 0.234 98 D C 0.751 177.087 176.300 0.061 0.000 1.140 98 D CA 0.039 54.081 54.000 0.069 0.000 1.182 98 D CB -0.014 40.804 40.800 0.030 0.000 1.130 98 D HN 0.249 nan 8.370 nan 0.000 0.485 99 M N 0.000 119.665 119.600 0.109 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.358 55.300 0.097 0.000 0.988 99 M CB 0.000 32.681 32.600 0.135 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411