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 3cjs_1_C DATA FIRST_RESID 3 DATA SEQUENCE KVVAVVKLQL PAGKATPAPP VGPALGQHGA NIMEFVKAFN AATANMGDAI DATA SEQUENCE VPVEITIYAD RSFTFVTK 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 0.000 176.730 176.600 0.217 0.000 0.988 3 K CA 0.000 56.380 56.287 0.155 0.000 0.838 3 K CB 0.000 nan 32.500 nan 0.000 1.064 4 V N 2.575 122.584 119.914 0.159 0.000 2.585 4 V HA 0.243 4.351 4.120 -0.020 0.000 0.296 4 V C 1.738 177.795 176.094 -0.061 0.000 1.035 4 V CA 0.648 62.931 62.300 -0.028 0.000 1.084 4 V CB 0.876 32.659 31.823 -0.066 0.000 0.953 4 V HN 1.265 nan 8.190 nan 0.000 0.483 5 V N 1.593 121.427 119.914 -0.133 0.000 3.570 5 V HA 0.792 4.900 4.120 -0.020 0.000 0.257 5 V C 0.535 176.503 176.094 -0.210 0.000 1.272 5 V CA 0.684 62.914 62.300 -0.117 0.000 1.079 5 V CB 0.167 31.952 31.823 -0.064 0.000 0.829 5 V HN 1.031 nan 8.190 nan 0.000 0.454 6 A N -0.475 122.152 122.820 -0.322 0.000 2.605 6 A HA 0.769 5.077 4.320 -0.020 0.000 0.294 6 A C -1.368 176.025 177.584 -0.318 0.000 1.062 6 A CA -0.252 51.546 52.037 -0.398 0.000 0.682 6 A CB 1.978 20.418 19.000 -0.932 0.000 1.278 6 A HN 0.590 nan 8.150 nan 0.000 0.410 7 V N 1.947 121.733 119.914 -0.214 0.000 2.357 7 V HA 0.395 4.504 4.120 -0.020 0.000 0.281 7 V C -0.450 175.580 176.094 -0.106 0.000 1.015 7 V CA -0.522 61.692 62.300 -0.145 0.000 0.827 7 V CB 1.188 32.956 31.823 -0.090 0.000 1.018 7 V HN 0.716 nan 8.190 nan 0.000 0.432 8 V N 5.186 125.030 119.914 -0.117 0.000 2.432 8 V HA 0.403 4.512 4.120 -0.020 0.000 0.275 8 V C 0.190 176.232 176.094 -0.085 0.000 1.043 8 V CA -0.651 61.591 62.300 -0.097 0.000 0.925 8 V CB 1.516 33.258 31.823 -0.134 0.000 0.985 8 V HN 0.768 nan 8.190 nan 0.000 0.466 9 K N 5.942 126.304 120.400 -0.062 0.000 2.265 9 K HA 0.737 5.045 4.320 -0.020 0.000 0.267 9 K C -1.120 175.444 176.600 -0.061 0.000 0.994 9 K CA -0.320 55.942 56.287 -0.042 0.000 0.860 9 K CB 1.487 33.976 32.500 -0.018 0.000 1.099 9 K HN 0.506 nan 8.250 nan 0.000 0.448 10 L N 1.925 123.108 121.223 -0.066 0.000 2.309 10 L HA 0.453 4.781 4.340 -0.020 0.000 0.261 10 L C -0.600 176.241 176.870 -0.049 0.000 1.021 10 L CA -1.083 53.704 54.840 -0.087 0.000 0.823 10 L CB 2.288 44.249 42.059 -0.164 0.000 1.366 10 L HN 0.468 nan 8.230 nan 0.000 0.423 11 Q N 2.547 122.316 119.800 -0.052 0.000 2.320 11 Q HA 0.654 4.982 4.340 -0.020 0.000 0.268 11 Q C -1.539 174.437 176.000 -0.040 0.000 1.023 11 Q CA -0.318 55.476 55.803 -0.015 0.000 0.744 11 Q CB 2.464 31.203 28.738 0.002 0.000 1.246 11 Q HN 0.419 nan 8.270 nan 0.000 0.462 12 L N 3.360 124.564 121.223 -0.031 0.000 2.370 12 L HA 0.631 4.959 4.340 -0.020 0.000 0.266 12 L C -2.321 174.619 176.870 0.116 0.000 1.002 12 L CA -2.580 52.218 54.840 -0.071 0.000 0.818 12 L CB 2.087 43.872 42.059 -0.456 0.000 1.325 12 L HN 0.376 nan 8.230 nan 0.000 0.418 13 P HA 0.066 nan 4.420 nan 0.000 0.271 13 P C -0.488 176.947 177.300 0.225 0.000 1.226 13 P CA -0.203 62.973 63.100 0.126 0.000 0.765 13 P CB 0.901 32.644 31.700 0.072 0.000 0.835 14 A N 3.729 126.648 122.820 0.165 0.000 2.567 14 A HA 0.354 4.662 4.320 -0.020 0.000 0.240 14 A C 1.658 179.270 177.584 0.047 0.000 1.053 14 A CA 0.765 52.850 52.037 0.079 0.000 0.755 14 A CB -1.378 17.625 19.000 0.005 0.000 0.978 14 A HN 0.884 nan 8.150 nan 0.000 0.507 15 G N 1.887 110.674 108.800 -0.021 0.000 2.196 15 G HA2 -0.285 3.663 3.960 -0.020 0.000 0.268 15 G HA3 -0.285 3.663 3.960 -0.020 0.000 0.268 15 G C 0.567 175.498 174.900 0.052 0.000 0.975 15 G CA 1.002 46.092 45.100 -0.016 0.000 0.648 15 G HN 0.835 nan 8.290 nan 0.000 0.538 16 K N -0.179 120.292 120.400 0.118 0.000 2.619 16 K HA 0.544 4.852 4.320 -0.020 0.000 0.201 16 K C 0.922 177.569 176.600 0.078 0.000 1.090 16 K CA 0.266 56.601 56.287 0.081 0.000 1.063 16 K CB 1.163 33.697 32.500 0.057 0.000 0.810 16 K HN 0.528 nan 8.250 nan 0.000 0.506 17 A N 1.702 124.593 122.820 0.118 0.000 2.445 17 A HA 0.317 4.625 4.320 -0.020 0.000 0.242 17 A C 0.588 178.175 177.584 0.005 0.000 1.075 17 A CA 0.295 52.339 52.037 0.012 0.000 0.777 17 A CB 0.187 19.136 19.000 -0.086 0.000 1.013 17 A HN 0.289 nan 8.150 nan 0.000 0.493 18 T N -1.535 113.011 114.554 -0.013 0.000 2.838 18 T HA 0.654 4.992 4.350 -0.020 0.000 0.292 18 T C -2.576 172.122 174.700 -0.004 0.000 1.113 18 T CA -1.430 60.668 62.100 -0.003 0.000 1.008 18 T CB 1.456 70.322 68.868 -0.003 0.000 1.259 18 T HN 0.212 nan 8.240 nan 0.000 0.520 19 P HA 0.213 nan 4.420 nan 0.000 0.234 19 P C 0.525 177.815 177.300 -0.016 0.000 1.167 19 P CA 0.356 63.456 63.100 0.000 0.000 0.763 19 P CB -0.419 31.284 31.700 0.005 0.000 0.835 20 A N 0.841 123.650 122.820 -0.018 0.000 2.448 20 A HA 0.285 4.593 4.320 -0.020 0.000 0.239 20 A C -2.101 175.460 177.584 -0.039 0.000 1.080 20 A CA -0.979 51.042 52.037 -0.025 0.000 0.779 20 A CB -1.157 17.831 19.000 -0.021 0.000 1.026 20 A HN 0.034 nan 8.150 nan 0.000 0.499 21 P HA 0.066 nan 4.420 nan 0.000 0.265 21 P C -1.713 175.554 177.300 -0.055 0.000 1.187 21 P CA -0.509 62.559 63.100 -0.052 0.000 0.766 21 P CB 0.103 31.776 31.700 -0.044 0.000 0.820 22 P HA -0.004 nan 4.420 nan 0.000 0.245 22 P C 1.033 178.268 177.300 -0.109 0.000 1.206 22 P CA 0.448 63.497 63.100 -0.085 0.000 0.781 22 P CB 0.163 31.809 31.700 -0.090 0.000 0.994 23 V N 1.240 121.091 119.914 -0.105 0.000 2.237 23 V HA -0.171 3.937 4.120 -0.020 0.000 0.245 23 V C 2.838 178.860 176.094 -0.120 0.000 1.046 23 V CA 2.517 64.742 62.300 -0.124 0.000 1.007 23 V CB -1.770 30.021 31.823 -0.052 0.000 0.638 23 V HN 0.181 nan 8.190 nan 0.000 0.445 24 G N 0.856 109.611 108.800 -0.076 0.000 2.553 24 G HA2 -0.247 3.701 3.960 -0.020 0.000 0.218 24 G HA3 -0.247 3.701 3.960 -0.020 0.000 0.218 24 G C -0.165 174.683 174.900 -0.087 0.000 1.195 24 G CA 1.489 46.549 45.100 -0.067 0.000 0.779 24 G HN 0.536 nan 8.290 nan 0.000 0.577 25 P HA 0.007 nan 4.420 nan 0.000 0.216 25 P C 2.173 179.392 177.300 -0.135 0.000 1.153 25 P CA 1.973 65.012 63.100 -0.102 0.000 0.848 25 P CB -0.194 31.453 31.700 -0.088 0.000 0.787 26 A N -0.614 122.121 122.820 -0.142 0.000 1.930 26 A HA -0.125 4.183 4.320 -0.020 0.000 0.217 26 A C 2.133 179.627 177.584 -0.150 0.000 1.175 26 A CA 1.356 53.302 52.037 -0.152 0.000 0.627 26 A CB -1.370 17.526 19.000 -0.173 0.000 0.815 26 A HN 0.066 nan 8.150 nan 0.000 0.443 27 L N -1.158 119.949 121.223 -0.193 0.000 2.168 27 L HA 0.008 4.336 4.340 -0.020 0.000 0.203 27 L C 2.740 179.552 176.870 -0.097 0.000 1.078 27 L CA 1.678 56.408 54.840 -0.183 0.000 0.780 27 L CB -1.809 40.072 42.059 -0.296 0.000 0.939 27 L HN 0.468 nan 8.230 nan 0.000 0.451 28 G N 0.447 109.185 108.800 -0.104 0.000 2.432 28 G HA2 -0.275 3.673 3.960 -0.020 0.000 0.219 28 G HA3 -0.275 3.673 3.960 -0.020 0.000 0.219 28 G C 1.428 176.264 174.900 -0.107 0.000 1.135 28 G CA 0.661 45.715 45.100 -0.076 0.000 0.767 28 G HN 0.620 nan 8.290 nan 0.000 0.550 29 Q N -0.519 119.161 119.800 -0.201 0.000 2.291 29 Q HA -0.112 4.216 4.340 -0.020 0.000 0.206 29 Q C 1.343 177.117 176.000 -0.376 0.000 0.976 29 Q CA 1.525 57.140 55.803 -0.312 0.000 0.875 29 Q CB -0.413 28.059 28.738 -0.443 0.000 0.927 29 Q HN 0.669 nan 8.270 nan 0.000 0.450 30 H N -0.889 118.153 119.070 -0.048 0.000 2.594 30 H HA 0.328 4.872 4.556 -0.021 0.000 0.279 30 H C 0.705 176.030 175.328 -0.005 0.000 1.042 30 H CA 0.031 56.060 56.048 -0.031 0.000 1.177 30 H CB 1.262 30.995 29.762 -0.049 0.000 1.524 30 H HN 0.486 nan 8.280 nan 0.000 0.537 31 G N 0.808 109.647 108.800 0.064 0.000 2.153 31 G HA2 -0.305 3.643 3.960 -0.020 0.000 0.252 31 G HA3 -0.305 3.643 3.960 -0.020 0.000 0.252 31 G C 0.468 175.424 174.900 0.093 0.000 0.994 31 G CA 0.180 45.318 45.100 0.064 0.000 0.698 31 G HN 0.648 nan 8.290 nan 0.000 0.521 32 A N -0.313 122.564 122.820 0.095 0.000 2.351 32 A HA 0.593 4.902 4.320 -0.020 0.000 0.257 32 A C 0.688 178.340 177.584 0.113 0.000 1.087 32 A CA 0.026 52.145 52.037 0.137 0.000 0.798 32 A CB 0.366 19.409 19.000 0.071 0.000 1.033 32 A HN 0.534 nan 8.150 nan 0.000 0.488 33 N N 1.663 120.494 118.700 0.218 0.000 2.399 33 N HA 0.087 4.815 4.740 -0.020 0.000 0.259 33 N C 0.898 176.501 175.510 0.154 0.000 1.160 33 N CA 0.040 53.208 53.050 0.197 0.000 0.946 33 N CB 0.162 38.809 38.487 0.267 0.000 1.156 33 N HN 0.574 nan 8.380 nan 0.000 0.489 34 I N 3.046 123.664 120.570 0.080 0.000 2.179 34 I HA -0.300 3.858 4.170 -0.020 0.000 0.242 34 I C 2.266 178.451 176.117 0.113 0.000 1.088 34 I CA 0.945 62.281 61.300 0.060 0.000 1.357 34 I CB -0.074 37.940 38.000 0.024 0.000 1.051 34 I HN 0.523 nan 8.210 nan 0.000 0.409 35 M N 0.052 119.713 119.600 0.103 0.000 2.080 35 M HA -0.259 4.209 4.480 -0.020 0.000 0.260 35 M C 2.310 178.693 176.300 0.139 0.000 1.068 35 M CA 1.749 57.108 55.300 0.098 0.000 1.109 35 M CB -1.254 31.394 32.600 0.081 0.000 1.342 35 M HN 0.311 nan 8.290 nan 0.000 0.405 36 E N -0.401 119.925 120.200 0.210 0.000 2.085 36 E HA -0.251 4.087 4.350 -0.020 0.000 0.194 36 E C 1.992 178.837 176.600 0.409 0.000 0.994 36 E CA 1.424 58.011 56.400 0.313 0.000 0.801 36 E CB -0.218 29.730 29.700 0.414 0.000 0.743 36 E HN 0.378 nan 8.360 nan 0.000 0.453 37 F N 0.781 120.837 119.950 0.178 0.000 2.102 37 F HA -0.180 4.332 4.527 -0.025 0.000 0.298 37 F C 2.041 177.838 175.800 -0.006 0.000 1.105 37 F CA 1.257 59.215 58.000 -0.072 0.000 1.239 37 F CB -0.454 38.176 39.000 -0.617 0.000 0.991 37 F HN -0.126 nan 8.300 nan 0.000 0.474 38 V N 0.984 120.816 119.914 -0.138 0.000 2.287 38 V HA -0.353 3.755 4.120 -0.020 0.000 0.248 38 V C 2.542 178.561 176.094 -0.125 0.000 1.053 38 V CA 2.452 64.644 62.300 -0.180 0.000 1.027 38 V CB -0.827 30.989 31.823 -0.012 0.000 0.646 38 V HN 0.348 nan 8.190 nan 0.000 0.447 39 K N -0.117 120.271 120.400 -0.022 0.000 2.057 39 K HA -0.169 4.139 4.320 -0.020 0.000 0.207 39 K C 2.164 178.776 176.600 0.020 0.000 1.049 39 K CA 1.548 57.845 56.287 0.016 0.000 0.931 39 K CB -0.304 32.230 32.500 0.056 0.000 0.714 39 K HN 0.445 nan 8.250 nan 0.000 0.440 40 A N 0.531 123.388 122.820 0.062 0.000 1.872 40 A HA -0.126 4.182 4.320 -0.020 0.000 0.214 40 A C 1.987 179.647 177.584 0.126 0.000 1.187 40 A CA 1.163 53.313 52.037 0.189 0.000 0.614 40 A CB -0.788 18.501 19.000 0.483 0.000 0.826 40 A HN 0.496 nan 8.150 nan 0.000 0.442 41 F N 1.603 121.272 119.950 -0.469 0.000 2.095 41 F HA -0.230 4.283 4.527 -0.023 0.000 0.298 41 F C 2.002 177.653 175.800 -0.248 0.000 1.104 41 F CA 2.157 59.774 58.000 -0.639 0.000 1.232 41 F CB -0.243 38.010 39.000 -1.245 0.000 0.987 41 F HN 0.200 nan 8.300 nan 0.000 0.475 42 N N 0.805 119.424 118.700 -0.136 0.000 2.166 42 N HA -0.148 4.580 4.740 -0.020 0.000 0.186 42 N C 1.982 177.405 175.510 -0.144 0.000 1.019 42 N CA 1.484 54.461 53.050 -0.122 0.000 0.856 42 N CB -0.849 37.634 38.487 -0.007 0.000 0.993 42 N HN 0.452 nan 8.380 nan 0.000 0.426 43 A N 0.696 123.467 122.820 -0.081 0.000 1.930 43 A HA 0.095 4.403 4.320 -0.020 0.000 0.217 43 A C 2.251 179.794 177.584 -0.069 0.000 1.175 43 A CA 1.721 53.729 52.037 -0.048 0.000 0.627 43 A CB -0.684 18.316 19.000 0.000 0.000 0.815 43 A HN 0.301 nan 8.150 nan 0.000 0.443 44 A N -0.620 122.155 122.820 -0.075 0.000 2.066 44 A HA 0.055 4.363 4.320 -0.020 0.000 0.218 44 A C 2.011 179.496 177.584 -0.165 0.000 1.157 44 A CA 2.005 54.009 52.037 -0.056 0.000 0.670 44 A CB -0.688 18.382 19.000 0.116 0.000 0.804 44 A HN 0.775 nan 8.150 nan 0.000 0.453 45 T N -4.837 109.525 114.554 -0.320 0.000 3.084 45 T HA 0.524 4.862 4.350 -0.020 0.000 0.270 45 T C 1.386 175.969 174.700 -0.195 0.000 1.008 45 T CA 0.676 62.577 62.100 -0.333 0.000 0.900 45 T CB 0.336 68.803 68.868 -0.669 0.000 1.084 45 T HN 0.381 nan 8.240 nan 0.000 0.538 46 A N 2.166 124.902 122.820 -0.141 0.000 2.121 46 A HA 0.081 4.389 4.320 -0.020 0.000 0.218 46 A C 1.617 179.167 177.584 -0.055 0.000 1.154 46 A CA 0.990 52.978 52.037 -0.082 0.000 0.679 46 A CB -0.612 18.353 19.000 -0.059 0.000 0.795 46 A HN 0.564 nan 8.150 nan 0.000 0.458 47 N N -1.386 117.280 118.700 -0.057 0.000 2.275 47 N HA 0.346 5.074 4.740 -0.020 0.000 0.236 47 N C 0.368 175.858 175.510 -0.033 0.000 1.154 47 N CA 0.034 53.062 53.050 -0.037 0.000 0.866 47 N CB 0.465 38.934 38.487 -0.030 0.000 1.093 47 N HN 0.371 nan 8.380 nan 0.000 0.515 48 M N -0.483 119.092 119.600 -0.041 0.000 2.484 48 M HA 0.295 4.763 4.480 -0.020 0.000 0.307 48 M C 0.957 177.249 176.300 -0.014 0.000 1.149 48 M CA -0.303 54.980 55.300 -0.028 0.000 0.972 48 M CB 0.498 33.076 32.600 -0.037 0.000 1.400 48 M HN 0.224 nan 8.290 nan 0.000 0.508 49 G N 2.304 111.096 108.800 -0.013 0.000 2.550 49 G HA2 -0.312 3.636 3.960 -0.020 0.000 0.277 49 G HA3 -0.312 3.636 3.960 -0.020 0.000 0.277 49 G C -0.130 174.772 174.900 0.004 0.000 1.190 49 G CA 0.375 45.473 45.100 -0.003 0.000 0.971 49 G HN 0.623 nan 8.290 nan 0.000 0.559 50 D N 1.101 121.507 120.400 0.011 0.000 2.427 50 D HA 0.571 5.199 4.640 -0.020 0.000 0.224 50 D C 1.058 177.374 176.300 0.027 0.000 1.157 50 D CA 0.788 54.800 54.000 0.019 0.000 0.828 50 D CB -0.331 40.478 40.800 0.016 0.000 0.974 50 D HN 1.106 nan 8.370 nan 0.000 0.498 51 A N 0.898 123.734 122.820 0.027 0.000 2.498 51 A HA 0.300 4.608 4.320 -0.020 0.000 0.239 51 A C 0.343 177.962 177.584 0.058 0.000 1.068 51 A CA -0.271 51.787 52.037 0.036 0.000 0.766 51 A CB 0.152 19.171 19.000 0.031 0.000 1.003 51 A HN 0.242 nan 8.150 nan 0.000 0.497 52 I N 3.184 123.789 120.570 0.058 0.000 2.337 52 I HA 0.160 4.318 4.170 -0.020 0.000 0.291 52 I C -0.012 176.163 176.117 0.096 0.000 1.046 52 I CA -0.134 61.210 61.300 0.074 0.000 1.324 52 I CB 0.390 38.419 38.000 0.049 0.000 1.409 52 I HN 0.234 nan 8.210 nan 0.000 0.494 53 V N 9.690 129.699 119.914 0.158 0.000 2.350 53 V HA 0.289 4.397 4.120 -0.020 0.000 0.276 53 V C -2.131 174.079 176.094 0.193 0.000 1.028 53 V CA -1.696 60.719 62.300 0.193 0.000 0.860 53 V CB 1.359 33.342 31.823 0.267 0.000 0.990 53 V HN 0.573 nan 8.190 nan 0.000 0.453 54 P HA 0.256 nan 4.420 nan 0.000 0.276 54 P C -0.793 176.608 177.300 0.169 0.000 1.235 54 P CA 0.066 63.234 63.100 0.113 0.000 0.772 54 P CB 1.256 33.004 31.700 0.080 0.000 0.871 55 V N 2.836 122.841 119.914 0.151 0.000 2.686 55 V HA 0.367 4.475 4.120 -0.020 0.000 0.306 55 V C -0.947 175.230 176.094 0.138 0.000 1.065 55 V CA -0.776 61.655 62.300 0.219 0.000 0.894 55 V CB 1.790 33.797 31.823 0.308 0.000 1.004 55 V HN 0.496 nan 8.190 nan 0.000 0.424 56 E N 5.998 126.307 120.200 0.182 0.000 2.129 56 E HA 0.524 4.862 4.350 -0.020 0.000 0.268 56 E C -1.265 175.436 176.600 0.167 0.000 0.900 56 E CA -0.630 55.840 56.400 0.117 0.000 0.755 56 E CB 1.318 31.077 29.700 0.098 0.000 1.117 56 E HN 0.725 nan 8.360 nan 0.000 0.410 57 I N 3.882 124.490 120.570 0.063 0.000 2.330 57 I HA 0.193 4.351 4.170 -0.020 0.000 0.289 57 I C -0.131 175.975 176.117 -0.019 0.000 1.001 57 I CA -0.437 60.903 61.300 0.066 0.000 1.193 57 I CB 1.871 39.757 38.000 -0.191 0.000 1.345 57 I HN 0.354 nan 8.210 nan 0.000 0.461 58 T N 7.325 121.890 114.554 0.017 0.000 2.744 58 T HA 0.592 4.930 4.350 -0.020 0.000 0.291 58 T C -0.026 174.480 174.700 -0.325 0.000 0.957 58 T CA -0.200 61.787 62.100 -0.189 0.000 1.002 58 T CB 0.570 69.322 68.868 -0.194 0.000 0.919 58 T HN 0.257 nan 8.240 nan 0.000 0.468 59 I N 3.203 123.519 120.570 -0.424 0.000 2.441 59 I HA 0.466 4.624 4.170 -0.020 0.000 0.295 59 I C -0.712 175.116 176.117 -0.483 0.000 0.994 59 I CA -1.025 60.081 61.300 -0.324 0.000 1.144 59 I CB 1.314 39.203 38.000 -0.186 0.000 1.314 59 I HN 0.560 nan 8.210 nan 0.000 0.445 60 Y N 2.522 122.849 120.300 0.046 0.000 2.568 60 Y HA 0.503 5.050 4.550 -0.005 0.000 0.327 60 Y C 1.241 177.158 175.900 0.028 0.000 1.163 60 Y CA -0.709 57.406 58.100 0.025 0.000 1.219 60 Y CB 1.192 39.669 38.460 0.028 0.000 1.308 60 Y HN 0.595 nan 8.280 nan 0.000 0.503 61 A N 0.224 123.157 122.820 0.189 0.000 2.019 61 A HA -0.179 4.129 4.320 -0.020 0.000 0.219 61 A C 1.436 179.084 177.584 0.107 0.000 1.164 61 A CA 1.865 53.969 52.037 0.111 0.000 0.644 61 A CB -0.804 18.247 19.000 0.085 0.000 0.805 61 A HN 0.835 nan 8.150 nan 0.000 0.449 62 D N -1.854 118.619 120.400 0.123 0.000 2.336 62 D HA 0.007 4.635 4.640 -0.020 0.000 0.229 62 D C 0.795 177.164 176.300 0.115 0.000 1.061 62 D CA 0.189 54.245 54.000 0.093 0.000 0.875 62 D CB -0.430 40.406 40.800 0.060 0.000 0.904 62 D HN 0.505 nan 8.370 nan 0.000 0.525 63 R N -1.049 119.542 120.500 0.152 0.000 3.840 63 R HA -0.158 4.170 4.340 -0.020 0.000 0.464 63 R C 0.293 176.739 176.300 0.244 0.000 0.986 63 R CA 0.934 57.138 56.100 0.173 0.000 1.305 63 R CB -2.603 27.779 30.300 0.136 0.000 1.950 63 R HN 0.458 nan 8.270 nan 0.000 0.526 64 S N 0.632 116.479 115.700 0.245 0.000 2.608 64 S HA 0.607 5.066 4.470 -0.020 0.000 0.261 64 S C 0.090 174.968 174.600 0.463 0.000 1.314 64 S CA -0.299 58.047 58.200 0.242 0.000 0.992 64 S CB 0.813 64.061 63.200 0.081 0.000 0.935 64 S HN 0.374 nan 8.310 nan 0.000 0.564 65 F N -2.077 118.074 119.950 0.336 0.000 2.645 65 F HA 0.801 5.325 4.527 -0.005 0.000 0.310 65 F C -0.622 175.410 175.800 0.386 0.000 1.102 65 F CA -0.747 57.454 58.000 0.335 0.000 0.952 65 F CB 1.312 40.443 39.000 0.218 0.000 1.326 65 F HN 0.833 nan 8.300 nan 0.000 0.456 66 T N -0.021 114.871 114.554 0.563 0.000 2.916 66 T HA 0.861 5.200 4.350 -0.020 0.000 0.292 66 T C -1.190 173.812 174.700 0.504 0.000 1.055 66 T CA -0.729 61.602 62.100 0.385 0.000 1.009 66 T CB 2.121 71.151 68.868 0.269 0.000 1.118 66 T HN 1.201 nan 8.240 nan 0.000 0.497 67 F N -0.040 120.115 119.950 0.342 0.000 2.619 67 F HA 0.780 5.294 4.527 -0.022 0.000 0.308 67 F C -1.176 174.754 175.800 0.216 0.000 1.097 67 F CA -1.595 56.583 58.000 0.298 0.000 0.953 67 F CB 1.355 40.622 39.000 0.445 0.000 1.287 67 F HN 0.623 nan 8.300 nan 0.000 0.446 68 V N -0.590 119.549 119.914 0.375 0.000 2.628 68 V HA 0.777 4.885 4.120 -0.020 0.000 0.306 68 V C -0.289 176.008 176.094 0.338 0.000 1.045 68 V CA -0.644 61.804 62.300 0.247 0.000 0.905 68 V CB 1.095 33.001 31.823 0.137 0.000 0.997 68 V HN 0.963 nan 8.190 nan 0.000 0.436 69 T N 3.616 118.331 114.554 0.269 0.000 2.897 69 T HA 0.550 4.888 4.350 -0.020 0.000 0.294 69 T C -0.210 174.580 174.700 0.150 0.000 1.004 69 T CA -0.480 61.760 62.100 0.233 0.000 1.106 69 T CB 1.260 70.225 68.868 0.161 0.000 0.949 69 T HN 0.842 nan 8.240 nan 0.000 0.520 70 K N 0.000 120.484 120.400 0.140 0.000 0.000 70 K HA 0.000 4.308 4.320 -0.020 0.000 0.000 70 K CA 0.000 56.345 56.287 0.097 0.000 0.000 70 K CB 0.000 32.555 32.500 0.091 0.000 0.000 70 K HN 0.000 nan 8.250 nan 0.000 0.000