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 1u4l_1_B DATA FIRST_RESID 4 DATA SEQUENCE SSDTTPccFA YIARPLPRAH IKEYFYTSGK cSNPAVVFVT RKNRQVcANP DATA SEQUENCE EKKWVREYIN SLEMS 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.596 174.600 -0.007 0.000 1.055 4 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 4 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 5 S N 0.161 115.856 115.700 -0.009 0.000 2.536 5 S HA 0.674 5.144 4.470 0.000 0.000 0.287 5 S C 0.416 175.013 174.600 -0.005 0.000 1.101 5 S CA 0.424 58.622 58.200 -0.004 0.000 0.950 5 S CB 1.693 64.892 63.200 -0.002 0.000 1.056 5 S HN 0.529 nan 8.310 nan 0.000 0.481 6 D N 0.966 121.367 120.400 0.000 0.000 2.350 6 D HA 0.208 4.849 4.640 0.000 0.000 0.213 6 D C 1.007 177.311 176.300 0.007 0.000 1.031 6 D CA 0.745 54.746 54.000 0.002 0.000 0.861 6 D CB -0.182 40.620 40.800 0.004 0.000 0.926 6 D HN 0.789 nan 8.370 nan 0.000 0.520 7 T N -3.062 111.498 114.554 0.011 0.000 2.828 7 T HA 0.469 4.819 4.350 0.000 0.000 0.290 7 T C 0.087 174.798 174.700 0.019 0.000 1.019 7 T CA -0.189 61.924 62.100 0.021 0.000 1.031 7 T CB 1.596 70.481 68.868 0.029 0.000 1.001 7 T HN -0.003 nan 8.240 nan 0.000 0.531 8 T N 3.114 117.687 114.554 0.033 0.000 2.841 8 T HA 0.548 4.898 4.350 0.000 0.000 0.285 8 T C -2.508 172.225 174.700 0.056 0.000 0.991 8 T CA -0.942 61.178 62.100 0.033 0.000 0.966 8 T CB 1.441 70.329 68.868 0.032 0.000 0.962 8 T HN 0.699 nan 8.240 nan 0.000 0.438 9 P HA 0.510 nan 4.420 nan 0.000 0.282 9 P C -0.938 176.398 177.300 0.060 0.000 1.262 9 P CA -0.295 62.862 63.100 0.095 0.000 0.773 9 P CB 0.346 32.144 31.700 0.163 0.000 0.879 10 c N 2.701 121.296 118.600 -0.010 0.000 2.719 10 c HA 0.586 5.156 4.570 0.000 0.000 0.327 10 c C 0.116 173.989 174.090 -0.361 0.000 1.238 10 c CA -0.225 55.989 56.329 -0.193 0.000 1.727 10 c CB 1.954 44.298 42.510 -0.277 0.000 2.256 10 c HN 0.632 nan 8.230 nan 0.000 0.489 11 c N 1.109 119.379 118.600 -0.551 0.000 2.417 11 c HA 0.604 5.174 4.570 0.000 0.000 0.324 11 c C 0.150 173.734 174.090 -0.845 0.000 1.240 11 c CA -0.305 55.720 56.329 -0.507 0.000 1.632 11 c CB -0.186 42.171 42.510 -0.255 0.000 2.241 11 c HN 0.909 nan 8.230 nan 0.000 0.499 12 F N 1.212 121.081 119.950 -0.135 0.000 2.746 12 F HA 0.518 5.045 4.527 -0.000 0.000 0.320 12 F C 0.957 176.619 175.800 -0.230 0.000 1.097 12 F CA 0.135 58.040 58.000 -0.159 0.000 1.195 12 F CB 0.047 38.997 39.000 -0.084 0.000 1.056 12 F HN 0.678 nan 8.300 nan 0.000 0.562 13 A N -0.867 121.834 122.820 -0.199 0.000 2.604 13 A HA 0.715 5.035 4.320 0.000 0.000 0.295 13 A C -2.060 175.364 177.584 -0.266 0.000 1.067 13 A CA -0.519 51.383 52.037 -0.225 0.000 0.683 13 A CB 0.841 19.823 19.000 -0.029 0.000 1.281 13 A HN 0.009 nan 8.150 nan 0.000 0.407 14 Y N 0.423 120.758 120.300 0.058 0.000 2.409 14 Y HA 0.555 5.105 4.550 0.000 0.000 0.339 14 Y C 0.588 176.549 175.900 0.103 0.000 1.033 14 Y CA -1.117 57.024 58.100 0.069 0.000 1.094 14 Y CB 1.475 39.971 38.460 0.061 0.000 1.210 14 Y HN 0.711 nan 8.280 nan 0.000 0.456 15 I N 2.528 123.285 120.570 0.312 0.000 2.683 15 I HA 0.038 4.208 4.170 0.000 0.000 0.286 15 I C 1.098 177.351 176.117 0.227 0.000 1.175 15 I CA 0.325 61.764 61.300 0.232 0.000 1.429 15 I CB 1.001 39.145 38.000 0.240 0.000 1.371 15 I HN 0.936 nan 8.210 nan 0.000 0.569 16 A N 6.558 129.458 122.820 0.133 0.000 1.898 16 A HA 0.028 4.349 4.320 0.000 0.000 0.216 16 A C 1.412 179.016 177.584 0.033 0.000 1.181 16 A CA 1.791 53.886 52.037 0.096 0.000 0.620 16 A CB -0.402 18.631 19.000 0.055 0.000 0.819 16 A HN 0.791 nan 8.150 nan 0.000 0.442 17 R N -0.308 120.156 120.500 -0.060 0.000 2.832 17 R HA 0.619 4.960 4.340 0.000 0.000 0.271 17 R C -3.145 172.825 176.300 -0.550 0.000 0.996 17 R CA -2.048 53.908 56.100 -0.240 0.000 0.977 17 R CB -0.885 29.304 30.300 -0.185 0.000 1.168 17 R HN 0.204 nan 8.270 nan 0.000 0.482 18 P HA 0.079 nan 4.420 nan 0.000 0.262 18 P C -0.508 176.274 177.300 -0.864 0.000 1.182 18 P CA -0.326 61.679 63.100 -1.824 0.000 0.761 18 P CB 0.447 31.283 31.700 -1.440 0.000 0.795 19 L N 7.470 128.273 121.223 -0.699 0.000 2.436 19 L HA 0.359 4.699 4.340 0.000 0.000 0.265 19 L C -2.128 174.735 176.870 -0.011 0.000 1.168 19 L CA -1.883 52.866 54.840 -0.151 0.000 0.815 19 L CB -0.274 41.819 42.059 0.057 0.000 1.109 19 L HN 0.311 nan 8.230 nan 0.000 0.462 20 P HA 0.160 nan 4.420 nan 0.000 0.271 20 P C -0.312 176.975 177.300 -0.021 0.000 1.226 20 P CA -0.189 62.925 63.100 0.024 0.000 0.765 20 P CB 0.727 32.475 31.700 0.080 0.000 0.835 21 R N 5.120 125.528 120.500 -0.154 0.000 2.096 21 R HA -0.128 4.213 4.340 0.000 0.000 0.235 21 R C 1.843 177.956 176.300 -0.312 0.000 1.127 21 R CA 2.080 57.913 56.100 -0.444 0.000 0.968 21 R CB -1.384 28.520 30.300 -0.660 0.000 0.861 21 R HN 0.476 nan 8.270 nan 0.000 0.440 22 A N -0.141 122.495 122.820 -0.307 0.000 2.024 22 A HA -0.157 4.163 4.320 0.000 0.000 0.220 22 A C 1.034 178.331 177.584 -0.478 0.000 1.164 22 A CA 1.627 53.415 52.037 -0.416 0.000 0.643 22 A CB -0.590 18.082 19.000 -0.547 0.000 0.806 22 A HN 0.524 nan 8.150 nan 0.000 0.451 23 H N -1.440 117.605 119.070 -0.042 0.000 2.505 23 H HA 0.379 4.935 4.556 0.000 0.000 0.286 23 H C -0.405 174.932 175.328 0.016 0.000 1.072 23 H CA -0.311 55.733 56.048 -0.008 0.000 1.141 23 H CB -0.019 29.745 29.762 0.002 0.000 1.550 23 H HN 0.371 nan 8.280 nan 0.000 0.547 24 I N 2.283 122.887 120.570 0.057 0.000 2.336 24 I HA 0.068 4.239 4.170 0.000 0.000 0.292 24 I C 1.273 177.444 176.117 0.090 0.000 0.991 24 I CA -0.201 61.156 61.300 0.095 0.000 1.227 24 I CB 1.599 39.633 38.000 0.057 0.000 1.366 24 I HN 0.118 nan 8.210 nan 0.000 0.466 25 K N 5.616 126.091 120.400 0.126 0.000 2.334 25 K HA 0.242 4.562 4.320 0.000 0.000 0.195 25 K C 0.286 176.965 176.600 0.131 0.000 1.045 25 K CA 0.094 56.444 56.287 0.105 0.000 1.004 25 K CB 0.615 33.169 32.500 0.091 0.000 0.837 25 K HN 0.709 nan 8.250 nan 0.000 0.510 26 E N -0.101 120.213 120.200 0.190 0.000 2.402 26 E HA 0.155 4.505 4.350 0.000 0.000 0.270 26 E C -1.593 175.188 176.600 0.302 0.000 1.131 26 E CA -1.046 55.481 56.400 0.213 0.000 0.884 26 E CB 0.730 30.501 29.700 0.119 0.000 1.564 26 E HN 0.101 nan 8.360 nan 0.000 0.456 27 Y N -0.429 119.930 120.300 0.099 0.000 2.638 27 Y HA 0.817 5.367 4.550 0.000 0.000 0.335 27 Y C -1.740 174.131 175.900 -0.047 0.000 1.155 27 Y CA -1.255 56.788 58.100 -0.095 0.000 1.046 27 Y CB 1.555 39.865 38.460 -0.250 0.000 1.303 27 Y HN 0.739 nan 8.280 nan 0.000 0.460 28 F N -0.899 118.815 119.950 -0.394 0.000 2.719 28 F HA 0.684 5.211 4.527 0.000 0.000 0.309 28 F C -2.467 173.178 175.800 -0.258 0.000 1.138 28 F CA -2.005 55.744 58.000 -0.418 0.000 0.943 28 F CB 0.809 39.666 39.000 -0.238 0.000 1.304 28 F HN 0.496 nan 8.300 nan 0.000 0.445 29 Y N 1.148 121.540 120.300 0.153 0.000 2.308 29 Y HA 0.480 5.031 4.550 0.000 0.000 0.329 29 Y C 1.019 177.027 175.900 0.179 0.000 1.111 29 Y CA -0.357 57.782 58.100 0.066 0.000 1.179 29 Y CB 1.492 39.991 38.460 0.065 0.000 1.201 29 Y HN 0.833 nan 8.280 nan 0.000 0.483 30 T N -0.756 113.921 114.554 0.204 0.000 2.900 30 T HA 0.083 4.434 4.350 0.000 0.000 0.307 30 T C 0.528 175.322 174.700 0.158 0.000 1.065 30 T CA -0.872 61.348 62.100 0.200 0.000 1.105 30 T CB 0.980 69.886 68.868 0.063 0.000 0.979 30 T HN 0.662 nan 8.240 nan 0.000 0.544 31 S N 0.988 116.759 115.700 0.118 0.000 2.558 31 S HA 0.214 4.685 4.470 0.000 0.000 0.291 31 S C 1.778 176.402 174.600 0.041 0.000 1.306 31 S CA -0.091 58.149 58.200 0.067 0.000 1.056 31 S CB -0.218 63.008 63.200 0.043 0.000 0.836 31 S HN 1.009 nan 8.310 nan 0.000 0.504 32 G N 3.620 112.436 108.800 0.026 0.000 2.509 32 G HA2 -0.128 3.832 3.960 0.000 0.000 0.218 32 G HA3 -0.128 3.832 3.960 0.000 0.000 0.218 32 G C 1.315 176.222 174.900 0.011 0.000 1.124 32 G CA 0.412 45.519 45.100 0.011 0.000 0.776 32 G HN 0.810 nan 8.290 nan 0.000 0.547 33 K N -0.492 119.917 120.400 0.015 0.000 2.148 33 K HA -0.005 4.315 4.320 0.000 0.000 0.204 33 K C 0.919 177.530 176.600 0.019 0.000 1.050 33 K CA 0.109 56.407 56.287 0.017 0.000 0.942 33 K CB -0.198 32.315 32.500 0.020 0.000 0.724 33 K HN 0.266 nan 8.250 nan 0.000 0.446 34 c N 1.060 119.665 118.600 0.008 0.000 2.676 34 c HA 0.041 4.611 4.570 0.000 0.000 0.416 34 c C 2.068 176.152 174.090 -0.011 0.000 1.299 34 c CA -0.417 55.902 56.329 -0.017 0.000 2.048 34 c CB 0.969 43.435 42.510 -0.073 0.000 2.713 34 c HN 0.423 nan 8.230 nan 0.000 0.624 35 S N 1.603 117.305 115.700 0.004 0.000 2.383 35 S HA -0.065 4.406 4.470 0.000 0.000 0.227 35 S C 0.663 175.266 174.600 0.005 0.000 1.026 35 S CA 1.204 59.421 58.200 0.028 0.000 0.981 35 S CB -0.208 63.043 63.200 0.086 0.000 0.818 35 S HN 0.778 nan 8.310 nan 0.000 0.472 36 N N 1.980 120.650 118.700 -0.050 0.000 2.399 36 N HA 0.364 5.104 4.740 0.000 0.000 0.295 36 N C -2.841 172.669 175.510 -0.001 0.000 1.048 36 N CA -1.450 51.583 53.050 -0.029 0.000 0.886 36 N CB 0.967 39.393 38.487 -0.101 0.000 1.185 36 N HN 0.153 nan 8.380 nan 0.000 0.487 37 P HA 0.409 nan 4.420 nan 0.000 0.275 37 P C -1.266 176.114 177.300 0.134 0.000 1.228 37 P CA -0.355 62.788 63.100 0.072 0.000 0.786 37 P CB 1.135 32.866 31.700 0.052 0.000 0.927 38 A N 1.801 124.684 122.820 0.106 0.000 2.599 38 A HA 0.526 4.847 4.320 0.000 0.000 0.294 38 A C -1.470 176.093 177.584 -0.035 0.000 1.055 38 A CA -0.565 51.526 52.037 0.090 0.000 0.683 38 A CB 1.169 20.237 19.000 0.113 0.000 1.278 38 A HN 0.269 nan 8.150 nan 0.000 0.412 39 V N 1.061 120.840 119.914 -0.225 0.000 2.513 39 V HA 0.567 4.687 4.120 0.000 0.000 0.299 39 V C -0.415 175.307 176.094 -0.620 0.000 1.035 39 V CA -0.513 61.458 62.300 -0.549 0.000 0.889 39 V CB 1.678 33.025 31.823 -0.793 0.000 0.988 39 V HN 0.732 nan 8.190 nan 0.000 0.440 40 V N 5.354 124.784 119.914 -0.807 0.000 2.384 40 V HA 0.469 4.589 4.120 0.000 0.000 0.287 40 V C -0.683 175.010 176.094 -0.667 0.000 1.020 40 V CA -0.474 61.368 62.300 -0.763 0.000 0.850 40 V CB 1.242 32.327 31.823 -1.231 0.000 0.987 40 V HN 0.627 nan 8.190 nan 0.000 0.436 41 F N 3.868 123.741 119.950 -0.128 0.000 2.405 41 F HA 0.514 5.041 4.527 0.001 0.000 0.355 41 F C 0.267 176.090 175.800 0.038 0.000 1.121 41 F CA -0.689 57.321 58.000 0.016 0.000 1.112 41 F CB 1.699 40.772 39.000 0.121 0.000 1.126 41 F HN 0.185 nan 8.300 nan 0.000 0.481 42 V N 3.172 123.236 119.914 0.249 0.000 2.383 42 V HA 0.349 4.469 4.120 0.000 0.000 0.275 42 V C 0.324 176.535 176.094 0.196 0.000 1.036 42 V CA -0.807 61.613 62.300 0.200 0.000 0.889 42 V CB 1.129 33.075 31.823 0.205 0.000 0.985 42 V HN 0.863 nan 8.190 nan 0.000 0.459 43 T N 2.680 117.333 114.554 0.165 0.000 2.847 43 T HA 0.318 4.668 4.350 0.000 0.000 0.279 43 T C 1.188 175.957 174.700 0.116 0.000 0.984 43 T CA -0.708 61.479 62.100 0.145 0.000 0.988 43 T CB 1.020 69.963 68.868 0.125 0.000 1.040 43 T HN 0.456 nan 8.240 nan 0.000 0.528 44 R N 0.503 121.072 120.500 0.114 0.000 2.200 44 R HA -0.012 4.328 4.340 0.000 0.000 0.234 44 R C 1.463 177.799 176.300 0.060 0.000 1.127 44 R CA 1.080 57.234 56.100 0.089 0.000 0.989 44 R CB -0.342 30.023 30.300 0.108 0.000 0.869 44 R HN 0.680 nan 8.270 nan 0.000 0.459 45 K N 0.829 121.258 120.400 0.048 0.000 2.469 45 K HA 0.088 4.408 4.320 0.000 0.000 0.201 45 K C -0.166 176.462 176.600 0.047 0.000 1.028 45 K CA -0.210 56.096 56.287 0.032 0.000 1.170 45 K CB 0.219 32.724 32.500 0.008 0.000 0.874 45 K HN 0.084 nan 8.250 nan 0.000 0.507 46 N N 1.872 120.612 118.700 0.065 0.000 2.747 46 N HA -0.185 4.555 4.740 0.000 0.000 0.249 46 N C -0.818 174.742 175.510 0.084 0.000 1.107 46 N CA 0.826 53.922 53.050 0.077 0.000 0.707 46 N CB -0.665 37.859 38.487 0.061 0.000 1.054 46 N HN 0.271 nan 8.380 nan 0.000 0.555 47 R N 1.054 121.606 120.500 0.087 0.000 2.390 47 R HA 0.178 4.518 4.340 0.000 0.000 0.291 47 R C 0.623 176.990 176.300 0.112 0.000 1.070 47 R CA -0.019 56.135 56.100 0.089 0.000 1.014 47 R CB 0.707 31.056 30.300 0.082 0.000 1.007 47 R HN 0.245 nan 8.270 nan 0.000 0.466 48 Q N 2.283 122.146 119.800 0.106 0.000 2.466 48 Q HA 0.260 4.600 4.340 0.000 0.000 0.242 48 Q C -0.645 175.402 176.000 0.079 0.000 1.046 48 Q CA -0.454 55.409 55.803 0.100 0.000 0.841 48 Q CB 1.763 30.576 28.738 0.124 0.000 1.193 48 Q HN 0.250 nan 8.270 nan 0.000 0.508 49 V N 2.434 122.410 119.914 0.104 0.000 2.407 49 V HA 0.179 4.299 4.120 0.000 0.000 0.278 49 V C 0.250 176.406 176.094 0.103 0.000 1.037 49 V CA -0.718 61.663 62.300 0.135 0.000 0.900 49 V CB 1.244 33.199 31.823 0.219 0.000 0.983 49 V HN 0.824 nan 8.190 nan 0.000 0.459 50 c N 4.909 123.567 118.600 0.096 0.000 2.514 50 c HA 0.778 5.348 4.570 0.000 0.000 0.392 50 c C 0.754 174.979 174.090 0.224 0.000 1.294 50 c CA -0.315 56.069 56.329 0.091 0.000 1.957 50 c CB -0.311 42.240 42.510 0.069 0.000 2.541 50 c HN 1.037 nan 8.230 nan 0.000 0.569 51 A N 3.097 126.002 122.820 0.142 0.000 2.498 51 A HA 0.640 4.960 4.320 0.000 0.000 0.298 51 A C -0.603 176.788 177.584 -0.322 0.000 1.075 51 A CA -0.483 51.585 52.037 0.052 0.000 0.714 51 A CB 0.772 19.776 19.000 0.006 0.000 1.299 51 A HN 0.767 nan 8.150 nan 0.000 0.407 52 N N 1.651 119.913 118.700 -0.730 0.000 2.405 52 N HA 0.233 4.973 4.740 0.000 0.000 0.260 52 N C -1.906 173.239 175.510 -0.608 0.000 1.152 52 N CA -1.777 50.593 53.050 -1.133 0.000 0.948 52 N CB 1.108 38.982 38.487 -1.022 0.000 1.111 52 N HN 0.190 nan 8.380 nan 0.000 0.485 53 P HA -0.107 nan 4.420 nan 0.000 0.218 53 P C 0.774 177.930 177.300 -0.240 0.000 1.146 53 P CA 1.517 64.460 63.100 -0.261 0.000 0.813 53 P CB 0.257 31.898 31.700 -0.098 0.000 0.778 54 E N -0.734 119.315 120.200 -0.250 0.000 2.435 54 E HA 0.120 4.470 4.350 0.000 0.000 0.195 54 E C 1.172 177.655 176.600 -0.195 0.000 1.029 54 E CA 0.826 57.118 56.400 -0.181 0.000 0.865 54 E CB -1.155 28.463 29.700 -0.136 0.000 0.833 54 E HN 0.371 nan 8.360 nan 0.000 0.510 55 K N 0.562 120.786 120.400 -0.293 0.000 2.326 55 K HA 0.569 4.889 4.320 0.000 0.000 0.275 55 K C 1.640 178.067 176.600 -0.289 0.000 1.018 55 K CA 0.395 56.513 56.287 -0.282 0.000 0.962 55 K CB -0.019 32.228 32.500 -0.421 0.000 0.953 55 K HN 0.547 nan 8.250 nan 0.000 0.475 56 K N 2.081 122.408 120.400 -0.121 0.000 2.009 56 K HA -0.141 4.179 4.320 0.000 0.000 0.210 56 K C 1.965 178.522 176.600 -0.072 0.000 1.049 56 K CA 2.354 58.603 56.287 -0.063 0.000 0.929 56 K CB -1.302 31.209 32.500 0.019 0.000 0.714 56 K HN 1.045 nan 8.250 nan 0.000 0.440 57 W N 0.585 121.798 121.300 -0.144 0.000 2.350 57 W HA -0.147 4.514 4.660 0.001 0.000 0.289 57 W C 1.414 177.726 176.519 -0.345 0.000 1.215 57 W CA 1.239 58.429 57.345 -0.258 0.000 1.236 57 W CB -1.178 28.053 29.460 -0.383 0.000 1.130 57 W HN 0.055 nan 8.180 nan 0.000 0.541 58 V N 2.466 121.734 119.914 -1.076 0.000 2.307 58 V HA -0.282 3.838 4.120 0.000 0.000 0.245 58 V C 2.883 178.793 176.094 -0.307 0.000 1.045 58 V CA 2.455 64.220 62.300 -0.891 0.000 1.024 58 V CB -0.906 30.338 31.823 -0.965 0.000 0.651 58 V HN 0.093 nan 8.190 nan 0.000 0.449 59 R N -0.086 120.261 120.500 -0.256 0.000 2.096 59 R HA -0.167 4.173 4.340 0.000 0.000 0.235 59 R C 2.289 178.565 176.300 -0.040 0.000 1.127 59 R CA 1.648 57.671 56.100 -0.128 0.000 0.968 59 R CB -0.292 29.949 30.300 -0.099 0.000 0.861 59 R HN 0.617 nan 8.270 nan 0.000 0.440 60 E N -0.376 119.831 120.200 0.012 0.000 2.072 60 E HA -0.178 4.172 4.350 0.000 0.000 0.191 60 E C 1.651 178.372 176.600 0.202 0.000 0.985 60 E CA 1.041 57.506 56.400 0.109 0.000 0.801 60 E CB -0.066 29.731 29.700 0.161 0.000 0.750 60 E HN 0.298 nan 8.360 nan 0.000 0.452 61 Y N 0.730 121.017 120.300 -0.023 0.000 2.181 61 Y HA -0.166 4.385 4.550 0.000 0.000 0.288 61 Y C 2.116 177.997 175.900 -0.030 0.000 1.146 61 Y CA 0.610 58.688 58.100 -0.038 0.000 1.164 61 Y CB -0.457 37.902 38.460 -0.169 0.000 0.982 61 Y HN 0.055 nan 8.280 nan 0.000 0.515 62 I N -0.090 120.512 120.570 0.055 0.000 2.226 62 I HA -0.365 3.805 4.170 0.000 0.000 0.245 62 I C 1.963 178.030 176.117 -0.084 0.000 1.100 62 I CA 1.572 62.709 61.300 -0.272 0.000 1.374 62 I CB -0.502 37.205 38.000 -0.488 0.000 1.057 62 I HN 0.305 nan 8.210 nan 0.000 0.413 63 N N 0.328 119.021 118.700 -0.012 0.000 2.069 63 N HA -0.206 4.534 4.740 0.000 0.000 0.191 63 N C 2.005 177.539 175.510 0.038 0.000 1.031 63 N CA 1.712 54.776 53.050 0.024 0.000 0.852 63 N CB -0.106 38.398 38.487 0.027 0.000 1.018 63 N HN 0.375 nan 8.380 nan 0.000 0.423 64 S N 1.121 116.841 115.700 0.033 0.000 2.399 64 S HA -0.053 4.417 4.470 0.000 0.000 0.231 64 S C 1.900 176.522 174.600 0.037 0.000 1.022 64 S CA 0.718 58.927 58.200 0.015 0.000 0.983 64 S CB -0.539 62.640 63.200 -0.034 0.000 0.803 64 S HN 0.239 nan 8.310 nan 0.000 0.480 65 L N 0.740 122.008 121.223 0.075 0.000 2.291 65 L HA 0.106 4.446 4.340 0.000 0.000 0.214 65 L C 2.739 179.714 176.870 0.175 0.000 1.120 65 L CA 0.844 55.774 54.840 0.150 0.000 0.799 65 L CB -0.336 41.896 42.059 0.288 0.000 0.925 65 L HN 0.264 nan 8.230 nan 0.000 0.446 66 E N -0.297 119.995 120.200 0.153 0.000 2.230 66 E HA -0.033 4.317 4.350 0.000 0.000 0.192 66 E C 2.089 178.743 176.600 0.090 0.000 0.987 66 E CA 0.708 57.196 56.400 0.146 0.000 0.841 66 E CB 0.134 29.918 29.700 0.138 0.000 0.783 66 E HN 0.379 nan 8.360 nan 0.000 0.481 67 M N 0.301 119.941 119.600 0.066 0.000 2.506 67 M HA 0.055 4.535 4.480 0.000 0.000 0.260 67 M C 0.592 176.916 176.300 0.039 0.000 1.104 67 M CA 0.185 55.512 55.300 0.044 0.000 1.112 67 M CB -0.676 31.943 32.600 0.031 0.000 1.401 67 M HN -0.209 nan 8.290 nan 0.000 0.473 68 S N 0.000 115.728 115.700 0.047 0.000 0.000 68 S HA 0.000 4.470 4.470 0.000 0.000 0.000 68 S CA 0.000 58.223 58.200 0.038 0.000 0.000 68 S CB 0.000 63.223 63.200 0.039 0.000 0.000 68 S HN 0.000 nan 8.310 nan 0.000 0.000