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 3oi3_1_8 DATA FIRST_RESID 2 DATA SEQUENCE PKMKTHKGAK KRVKITASGK VVAMKTGKRH LNWQKSGKEI RQKGRKFVLA DATA SEQUENCE KPEAERIKLL LPYE 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.305 177.300 0.009 0.000 1.155 2 P CA 0.000 63.104 63.100 0.007 0.000 0.800 2 P CB 0.000 31.704 31.700 0.006 0.000 0.726 3 K N 0.353 120.759 120.400 0.011 0.000 2.513 3 K HA 0.049 4.369 4.320 0.000 0.000 0.275 3 K C 0.708 177.316 176.600 0.013 0.000 1.025 3 K CA 0.404 56.699 56.287 0.014 0.000 1.125 3 K CB -0.123 32.386 32.500 0.015 0.000 0.843 3 K HN 0.347 nan 8.250 nan 0.000 0.486 4 M N 3.532 123.141 119.600 0.015 0.000 2.238 4 M HA -0.015 4.465 4.480 0.000 0.000 0.350 4 M C -0.333 175.978 176.300 0.019 0.000 1.321 4 M CA 0.723 56.032 55.300 0.016 0.000 1.097 4 M CB 0.394 33.003 32.600 0.014 0.000 1.713 4 M HN 0.300 nan 8.290 nan 0.000 0.455 5 K N 2.593 123.003 120.400 0.017 0.000 2.174 5 K HA 0.249 4.569 4.320 0.000 0.000 0.275 5 K C -0.053 176.563 176.600 0.028 0.000 1.015 5 K CA -0.521 55.775 56.287 0.015 0.000 0.933 5 K CB 0.810 33.310 32.500 0.000 0.000 1.025 5 K HN 0.705 nan 8.250 nan 0.000 0.463 6 T N -0.204 114.368 114.554 0.030 0.000 2.888 6 T HA -0.055 4.295 4.350 0.000 0.000 0.301 6 T C 0.263 174.994 174.700 0.052 0.000 1.001 6 T CA -0.544 61.586 62.100 0.050 0.000 1.147 6 T CB 0.418 69.316 68.868 0.049 0.000 0.931 6 T HN 0.503 nan 8.240 nan 0.000 0.541 7 H N 3.554 122.624 119.070 0.001 0.000 3.145 7 H HA 0.140 4.696 4.556 0.000 0.000 0.263 7 H C 0.639 175.968 175.328 0.001 0.000 1.057 7 H CA -0.273 55.775 56.048 -0.001 0.000 1.477 7 H CB 0.889 30.649 29.762 -0.004 0.000 1.529 7 H HN 0.617 nan 8.280 nan 0.000 0.508 8 K N 3.746 124.036 120.400 -0.184 0.000 2.002 8 K HA -0.051 4.269 4.320 0.000 0.000 0.209 8 K C 2.271 178.892 176.600 0.034 0.000 1.048 8 K CA 1.263 57.512 56.287 -0.062 0.000 0.930 8 K CB -0.779 31.665 32.500 -0.094 0.000 0.714 8 K HN 0.834 nan 8.250 nan 0.000 0.438 9 G N 0.017 108.800 108.800 -0.027 0.000 2.537 9 G HA2 -0.227 3.733 3.960 0.000 0.000 0.220 9 G HA3 -0.227 3.733 3.960 0.000 0.000 0.220 9 G C 1.407 176.465 174.900 0.262 0.000 1.111 9 G CA 1.341 46.551 45.100 0.184 0.000 0.748 9 G HN 0.401 nan 8.290 nan 0.000 0.564 10 A N 0.307 123.358 122.820 0.385 0.000 1.909 10 A HA 0.285 4.605 4.320 0.000 0.000 0.209 10 A C 2.074 179.711 177.584 0.088 0.000 1.247 10 A CA 1.439 53.558 52.037 0.137 0.000 0.660 10 A CB -0.272 18.748 19.000 0.034 0.000 0.910 10 A HN 0.279 nan 8.150 nan 0.000 0.465 11 K N 0.090 120.552 120.400 0.103 0.000 2.286 11 K HA -0.151 4.169 4.320 0.000 0.000 0.203 11 K C 1.491 178.118 176.600 0.045 0.000 1.045 11 K CA 1.635 57.959 56.287 0.061 0.000 0.935 11 K CB -0.128 32.406 32.500 0.057 0.000 0.737 11 K HN 0.352 nan 8.250 nan 0.000 0.460 12 K N 0.085 120.515 120.400 0.051 0.000 2.458 12 K HA 0.009 4.329 4.320 0.000 0.000 0.194 12 K C 0.600 177.213 176.600 0.021 0.000 1.024 12 K CA 0.250 56.556 56.287 0.031 0.000 1.108 12 K CB 0.305 32.824 32.500 0.031 0.000 0.846 12 K HN 0.243 nan 8.250 nan 0.000 0.518 13 R N -1.888 118.624 120.500 0.021 0.000 2.424 13 R HA 0.139 4.479 4.340 0.000 0.000 0.300 13 R C -1.060 175.240 176.300 0.000 0.000 0.730 13 R CA -0.332 55.771 56.100 0.005 0.000 0.969 13 R CB 0.349 30.649 30.300 0.000 0.000 1.669 13 R HN -0.136 nan 8.270 nan 0.000 0.500 14 V N 1.581 121.500 119.914 0.008 0.000 2.752 14 V HA 0.341 4.461 4.120 0.000 0.000 0.302 14 V C -0.983 175.120 176.094 0.015 0.000 1.133 14 V CA -0.872 61.432 62.300 0.006 0.000 0.919 14 V CB 2.288 34.110 31.823 -0.002 0.000 1.026 14 V HN 0.254 nan 8.190 nan 0.000 0.429 15 K N 4.412 124.822 120.400 0.018 0.000 2.110 15 K HA 0.741 5.061 4.320 0.000 0.000 0.263 15 K C -0.634 175.982 176.600 0.027 0.000 0.975 15 K CA -0.626 55.677 56.287 0.026 0.000 0.895 15 K CB 1.896 34.413 32.500 0.027 0.000 1.060 15 K HN 0.806 nan 8.250 nan 0.000 0.448 16 I N 3.035 123.624 120.570 0.032 0.000 2.354 16 I HA 0.274 4.444 4.170 0.000 0.000 0.292 16 I C 0.059 176.198 176.117 0.037 0.000 0.989 16 I CA -0.371 60.947 61.300 0.030 0.000 1.188 16 I CB 1.550 39.561 38.000 0.018 0.000 1.342 16 I HN 0.870 nan 8.210 nan 0.000 0.457 17 T N 3.636 118.212 114.554 0.036 0.000 2.726 17 T HA 0.383 4.733 4.350 0.000 0.000 0.294 17 T C 1.389 176.110 174.700 0.034 0.000 1.013 17 T CA 0.092 62.214 62.100 0.036 0.000 0.996 17 T CB 1.444 70.334 68.868 0.035 0.000 1.016 17 T HN 0.822 nan 8.240 nan 0.000 0.529 18 A N 1.057 123.895 122.820 0.031 0.000 1.948 18 A HA -0.075 4.245 4.320 0.000 0.000 0.220 18 A C 2.621 180.221 177.584 0.028 0.000 1.177 18 A CA 2.433 54.489 52.037 0.032 0.000 0.636 18 A CB -1.389 17.625 19.000 0.024 0.000 0.815 18 A HN 1.268 nan 8.150 nan 0.000 0.449 19 S N -2.873 112.838 115.700 0.018 0.000 2.524 19 S HA 0.409 4.879 4.470 0.000 0.000 0.216 19 S C 1.307 175.911 174.600 0.007 0.000 0.987 19 S CA 1.111 59.317 58.200 0.009 0.000 0.909 19 S CB 0.230 63.428 63.200 -0.003 0.000 0.781 19 S HN 1.911 nan 8.310 nan 0.000 0.521 20 G N 0.521 109.328 108.800 0.012 0.000 2.205 20 G HA2 -0.171 3.789 3.960 0.000 0.000 0.180 20 G HA3 -0.171 3.789 3.960 0.000 0.000 0.180 20 G C -0.080 174.826 174.900 0.009 0.000 1.004 20 G CA -0.267 44.837 45.100 0.007 0.000 0.670 20 G HN 0.563 nan 8.290 nan 0.000 0.496 21 K N -0.084 120.325 120.400 0.015 0.000 2.286 21 K HA 0.540 4.860 4.320 0.000 0.000 0.256 21 K C 0.107 176.733 176.600 0.043 0.000 0.999 21 K CA -0.072 56.235 56.287 0.033 0.000 0.908 21 K CB 1.407 33.933 32.500 0.044 0.000 0.981 21 K HN 0.064 nan 8.250 nan 0.000 0.500 22 V N 2.708 122.656 119.914 0.056 0.000 2.378 22 V HA 0.217 4.337 4.120 0.000 0.000 0.288 22 V C -0.955 175.170 176.094 0.052 0.000 1.016 22 V CA -0.790 61.534 62.300 0.041 0.000 0.840 22 V CB 1.467 33.301 31.823 0.017 0.000 0.994 22 V HN 0.540 nan 8.190 nan 0.000 0.431 23 V N 3.315 123.256 119.914 0.045 0.000 2.427 23 V HA 1.001 5.121 4.120 0.000 0.000 0.286 23 V C 0.207 176.302 176.094 0.001 0.000 1.034 23 V CA -0.509 61.812 62.300 0.034 0.000 0.893 23 V CB 1.179 33.031 31.823 0.048 0.000 0.982 23 V HN 0.895 nan 8.190 nan 0.000 0.452 24 A N 5.596 128.400 122.820 -0.026 0.000 2.386 24 A HA 0.904 5.224 4.320 0.000 0.000 0.308 24 A C 0.027 177.581 177.584 -0.050 0.000 1.128 24 A CA -1.070 50.946 52.037 -0.036 0.000 0.789 24 A CB 1.674 20.646 19.000 -0.046 0.000 1.325 24 A HN 0.799 nan 8.150 nan 0.000 0.437 25 M N 0.301 119.874 119.600 -0.046 0.000 1.774 25 M HA 0.312 4.792 4.480 0.000 0.000 0.176 25 M C -0.070 176.187 176.300 -0.071 0.000 1.202 25 M CA 0.300 55.569 55.300 -0.052 0.000 0.883 25 M CB -0.168 32.406 32.600 -0.042 0.000 1.104 25 M HN 0.457 nan 8.290 nan 0.000 0.482 26 K N 1.634 121.991 120.400 -0.072 0.000 2.413 26 K HA 0.275 4.595 4.320 0.000 0.000 0.257 26 K C -0.814 175.736 176.600 -0.083 0.000 0.946 26 K CA -0.247 55.986 56.287 -0.089 0.000 0.823 26 K CB 1.212 33.653 32.500 -0.099 0.000 1.109 26 K HN 0.797 nan 8.250 nan 0.000 0.427 27 T N -0.360 114.143 114.554 -0.086 0.000 2.916 27 T HA 0.451 4.801 4.350 0.000 0.000 0.303 27 T C 0.990 175.630 174.700 -0.100 0.000 1.025 27 T CA 0.726 62.780 62.100 -0.076 0.000 1.142 27 T CB 1.008 69.835 68.868 -0.068 0.000 0.947 27 T HN 0.770 nan 8.240 nan 0.000 0.544 28 G N 3.110 111.861 108.800 -0.081 0.000 2.906 28 G HA2 -0.215 3.745 3.960 0.000 0.000 0.196 28 G HA3 -0.215 3.745 3.960 0.000 0.000 0.196 28 G C 0.823 175.696 174.900 -0.044 0.000 2.215 28 G CA 0.198 45.227 45.100 -0.119 0.000 1.518 28 G HN 0.865 nan 8.290 nan 0.000 0.495 29 K N 1.239 121.606 120.400 -0.055 0.000 2.442 29 K HA -0.122 4.198 4.320 0.000 0.000 0.200 29 K C 1.347 178.021 176.600 0.123 0.000 1.045 29 K CA 1.105 57.435 56.287 0.071 0.000 0.937 29 K CB -0.122 32.404 32.500 0.044 0.000 0.757 29 K HN 0.293 nan 8.250 nan 0.000 0.474 30 R N 2.329 122.862 120.500 0.055 0.000 3.563 30 R HA -0.168 4.172 4.340 0.000 0.000 0.297 30 R C -1.078 175.296 176.300 0.123 0.000 0.645 30 R CA 0.684 56.802 56.100 0.029 0.000 1.048 30 R CB -1.632 28.669 30.300 0.001 0.000 0.914 30 R HN 0.239 nan 8.270 nan 0.000 0.358 31 H N 5.008 124.109 119.070 0.052 0.000 1.637 31 H HA -0.243 4.313 4.556 0.000 0.000 0.314 31 H C 1.268 176.644 175.328 0.079 0.000 0.766 31 H CA 0.718 56.800 56.048 0.057 0.000 1.056 31 H CB -0.528 29.256 29.762 0.037 0.000 1.475 31 H HN 0.520 nan 8.280 nan 0.000 0.246 32 L N 1.602 122.975 121.223 0.250 0.000 2.542 32 L HA -0.523 3.817 4.340 0.000 0.000 0.239 32 L C 2.325 179.327 176.870 0.220 0.000 1.492 32 L CA 2.720 57.726 54.840 0.276 0.000 0.776 32 L CB -1.228 40.984 42.059 0.255 0.000 1.200 32 L HN 1.006 nan 8.230 nan 0.000 0.399 33 N N -4.424 114.370 118.700 0.157 0.000 2.885 33 N HA -0.331 4.409 4.740 0.000 0.000 0.215 33 N C 1.176 176.781 175.510 0.159 0.000 0.893 33 N CA 1.634 54.758 53.050 0.123 0.000 1.147 33 N CB -1.383 37.174 38.487 0.117 0.000 0.967 33 N HN 0.554 nan 8.380 nan 0.000 0.601 34 W N 1.943 123.254 121.300 0.018 0.000 2.379 34 W HA 0.042 4.702 4.660 0.000 0.000 0.307 34 W C 1.367 177.892 176.519 0.009 0.000 1.200 34 W CA 3.098 60.450 57.345 0.011 0.000 1.297 34 W CB -0.018 29.449 29.460 0.011 0.000 1.140 34 W HN 0.371 nan 8.180 nan 0.000 0.507 35 Q N -2.028 117.638 119.800 -0.224 0.000 0.769 35 Q HA -0.223 4.117 4.340 0.000 0.000 0.245 35 Q C -0.429 175.229 176.000 -0.571 0.000 1.085 35 Q CA 0.363 55.953 55.803 -0.355 0.000 0.646 35 Q CB -1.298 27.271 28.738 -0.282 0.000 4.581 35 Q HN 0.109 nan 8.270 nan 0.000 0.318 36 K N 2.376 122.529 120.400 -0.411 0.000 2.327 36 K HA -0.104 4.216 4.320 0.000 0.000 0.249 36 K C 0.848 177.085 176.600 -0.604 0.000 1.244 36 K CA 0.696 56.754 56.287 -0.381 0.000 1.253 36 K CB -0.593 31.743 32.500 -0.274 0.000 0.748 36 K HN 0.505 nan 8.250 nan 0.000 0.518 37 S N 2.231 117.634 115.700 -0.494 0.000 3.972 37 S HA -0.098 4.372 4.470 0.000 0.000 0.295 37 S C 1.437 175.736 174.600 -0.501 0.000 1.682 37 S CA 0.363 58.237 58.200 -0.544 0.000 1.408 37 S CB -0.182 62.938 63.200 -0.134 0.000 0.536 37 S HN 0.892 nan 8.310 nan 0.000 0.322 38 G N -1.035 107.849 108.800 0.139 0.000 4.362 38 G HA2 0.096 4.056 3.960 0.000 0.000 0.220 38 G HA3 0.096 4.056 3.960 0.000 0.000 0.220 38 G C 0.308 175.408 174.900 0.333 0.000 0.795 38 G CA 0.609 45.956 45.100 0.413 0.000 0.920 38 G HN 0.865 nan 8.290 nan 0.000 0.715 39 K N -0.032 120.539 120.400 0.284 0.000 3.529 39 K HA -0.261 4.059 4.320 0.000 0.000 0.313 39 K C 1.105 177.793 176.600 0.147 0.000 1.316 39 K CA 1.928 58.317 56.287 0.171 0.000 0.988 39 K CB -1.062 31.500 32.500 0.103 0.000 1.252 39 K HN 0.410 nan 8.250 nan 0.000 0.438 40 E N 1.229 121.546 120.200 0.195 0.000 2.072 40 E HA -0.112 4.238 4.350 0.000 0.000 0.190 40 E C 1.984 178.540 176.600 -0.074 0.000 0.982 40 E CA 1.516 57.886 56.400 -0.050 0.000 0.803 40 E CB -0.402 29.075 29.700 -0.372 0.000 0.755 40 E HN 0.608 nan 8.360 nan 0.000 0.453 41 I N 0.550 121.186 120.570 0.110 0.000 2.203 41 I HA -0.437 3.733 4.170 0.000 0.000 0.237 41 I C 2.658 178.806 176.117 0.053 0.000 0.993 41 I CA 2.588 63.973 61.300 0.142 0.000 1.277 41 I CB -1.059 37.093 38.000 0.253 0.000 0.984 41 I HN 0.001 nan 8.210 nan 0.000 0.402 42 R N 1.051 121.589 120.500 0.063 0.000 2.159 42 R HA -0.250 4.090 4.340 0.000 0.000 0.252 42 R C 1.331 177.634 176.300 0.005 0.000 1.144 42 R CA 2.288 58.409 56.100 0.035 0.000 0.961 42 R CB -0.502 29.819 30.300 0.036 0.000 0.877 42 R HN 0.667 nan 8.270 nan 0.000 0.444 43 Q N 0.918 120.706 119.800 -0.021 0.000 3.223 43 Q HA 0.044 4.384 4.340 0.000 0.000 0.299 43 Q C -0.819 175.144 176.000 -0.062 0.000 1.385 43 Q CA 0.367 56.145 55.803 -0.042 0.000 0.942 43 Q CB 0.476 29.180 28.738 -0.057 0.000 1.748 43 Q HN 0.030 nan 8.270 nan 0.000 0.523 44 K N 0.635 121.011 120.400 -0.039 0.000 2.842 44 K HA 0.289 4.609 4.320 0.000 0.000 0.176 44 K C -0.126 176.458 176.600 -0.028 0.000 1.080 44 K CA -0.194 56.066 56.287 -0.045 0.000 0.954 44 K CB 1.293 33.770 32.500 -0.038 0.000 1.203 44 K HN 0.373 nan 8.250 nan 0.000 0.611 45 G N 0.513 109.293 108.800 -0.034 0.000 2.532 45 G HA2 0.334 4.294 3.960 0.000 0.000 0.291 45 G HA3 0.334 4.294 3.960 0.000 0.000 0.291 45 G C -0.347 174.528 174.900 -0.042 0.000 1.349 45 G CA -0.833 44.252 45.100 -0.024 0.000 1.038 45 G HN 0.382 nan 8.290 nan 0.000 0.518 46 R N -0.779 119.705 120.500 -0.026 0.000 2.774 46 R HA 0.417 4.757 4.340 0.000 0.000 0.269 46 R C -0.640 175.613 176.300 -0.078 0.000 1.068 46 R CA -0.096 55.983 56.100 -0.035 0.000 1.180 46 R CB 0.192 30.491 30.300 -0.000 0.000 1.077 46 R HN 0.568 nan 8.270 nan 0.000 0.513 47 K N -0.103 120.223 120.400 -0.123 0.000 2.550 47 K HA 0.244 4.565 4.320 0.000 0.000 0.252 47 K C -0.862 175.582 176.600 -0.261 0.000 0.943 47 K CA -0.858 55.239 56.287 -0.317 0.000 0.806 47 K CB 0.605 32.861 32.500 -0.405 0.000 1.289 47 K HN 0.419 nan 8.250 nan 0.000 0.435 48 F N 1.360 121.301 119.950 -0.016 0.000 2.629 48 F HA 0.317 4.844 4.527 0.000 0.000 0.377 48 F C 0.224 176.012 175.800 -0.020 0.000 1.101 48 F CA -1.104 56.886 58.000 -0.016 0.000 1.301 48 F CB -0.280 38.712 39.000 -0.014 0.000 1.062 48 F HN 0.236 nan 8.300 nan 0.000 0.583 49 V N 2.611 122.565 119.914 0.067 0.000 2.973 49 V HA 0.619 4.739 4.120 0.000 0.000 0.314 49 V C -0.441 175.710 176.094 0.094 0.000 1.066 49 V CA -1.055 61.256 62.300 0.018 0.000 1.021 49 V CB 1.503 33.318 31.823 -0.013 0.000 1.076 49 V HN 0.796 nan 8.190 nan 0.000 0.462 50 L N 2.399 123.663 121.223 0.069 0.000 2.381 50 L HA 0.806 5.146 4.340 0.000 0.000 0.274 50 L C 0.521 177.413 176.870 0.037 0.000 0.988 50 L CA 0.149 55.038 54.840 0.081 0.000 0.824 50 L CB 0.939 43.065 42.059 0.112 0.000 1.263 50 L HN 1.322 nan 8.230 nan 0.000 0.410 51 A N 4.230 127.066 122.820 0.026 0.000 2.466 51 A HA -0.195 4.125 4.320 0.000 0.000 0.295 51 A C 0.867 178.451 177.584 0.001 0.000 1.465 51 A CA 1.706 53.748 52.037 0.009 0.000 0.744 51 A CB -1.495 17.510 19.000 0.008 0.000 1.098 51 A HN 0.950 nan 8.150 nan 0.000 0.402 52 K N -1.938 118.459 120.400 -0.004 0.000 1.539 52 K HA 0.028 4.348 4.320 0.000 0.000 0.108 52 K C -2.023 174.565 176.600 -0.020 0.000 2.195 52 K CA 0.652 56.931 56.287 -0.014 0.000 0.971 52 K CB -0.142 32.351 32.500 -0.012 0.000 2.360 52 K HN 0.339 nan 8.250 nan 0.000 0.344 53 P HA -0.059 nan 4.420 nan 0.000 0.224 53 P C 0.746 178.033 177.300 -0.021 0.000 1.159 53 P CA 0.954 64.045 63.100 -0.015 0.000 0.824 53 P CB 0.208 31.910 31.700 0.003 0.000 0.833 54 E N 1.279 121.468 120.200 -0.017 0.000 2.164 54 E HA -0.275 4.075 4.350 0.000 0.000 0.206 54 E C 1.949 178.530 176.600 -0.031 0.000 1.032 54 E CA 1.899 58.285 56.400 -0.023 0.000 0.832 54 E CB -1.303 28.386 29.700 -0.018 0.000 0.742 54 E HN 0.149 nan 8.360 nan 0.000 0.460 55 A N 1.466 124.266 122.820 -0.032 0.000 1.841 55 A HA -0.207 4.113 4.320 0.000 0.000 0.214 55 A C 2.096 179.646 177.584 -0.056 0.000 1.195 55 A CA 1.658 53.670 52.037 -0.042 0.000 0.611 55 A CB -0.573 18.401 19.000 -0.043 0.000 0.835 55 A HN 0.221 nan 8.150 nan 0.000 0.443 56 E N -0.169 119.996 120.200 -0.059 0.000 2.070 56 E HA -0.187 4.163 4.350 0.000 0.000 0.197 56 E C 2.188 178.757 176.600 -0.053 0.000 1.004 56 E CA 1.483 57.842 56.400 -0.069 0.000 0.805 56 E CB -0.226 29.442 29.700 -0.054 0.000 0.744 56 E HN 0.526 nan 8.360 nan 0.000 0.451 57 R N -0.214 120.260 120.500 -0.043 0.000 2.193 57 R HA -0.057 4.283 4.340 0.000 0.000 0.229 57 R C 1.834 178.099 176.300 -0.058 0.000 1.110 57 R CA 0.647 56.718 56.100 -0.047 0.000 0.988 57 R CB -0.079 30.192 30.300 -0.047 0.000 0.871 57 R HN 0.235 nan 8.270 nan 0.000 0.458 58 I N 0.682 121.222 120.570 -0.050 0.000 2.500 58 I HA -0.162 4.008 4.170 0.000 0.000 0.252 58 I C 1.612 177.710 176.117 -0.032 0.000 1.142 58 I CA 1.248 62.521 61.300 -0.046 0.000 1.451 58 I CB -0.424 37.553 38.000 -0.037 0.000 1.093 58 I HN 0.079 nan 8.210 nan 0.000 0.430 59 K N 0.651 121.034 120.400 -0.029 0.000 2.486 59 K HA 0.077 4.397 4.320 0.000 0.000 0.194 59 K C 0.699 177.321 176.600 0.037 0.000 1.033 59 K CA 0.440 56.731 56.287 0.007 0.000 1.004 59 K CB 0.144 32.621 32.500 -0.037 0.000 0.798 59 K HN 0.255 nan 8.250 nan 0.000 0.495 60 L N 2.012 123.237 121.223 0.003 0.000 2.828 60 L HA 0.189 4.529 4.340 0.000 0.000 0.233 60 L C 0.891 177.749 176.870 -0.021 0.000 1.250 60 L CA -0.252 54.595 54.840 0.012 0.000 1.125 60 L CB 0.169 42.232 42.059 0.007 0.000 1.432 60 L HN 0.113 nan 8.230 nan 0.000 0.444 61 L N -0.082 121.133 121.223 -0.012 0.000 1.961 61 L HA -0.176 4.164 4.340 0.000 0.000 0.209 61 L C 2.083 178.929 176.870 -0.040 0.000 1.075 61 L CA 1.548 56.358 54.840 -0.050 0.000 0.749 61 L CB -0.176 41.866 42.059 -0.028 0.000 0.890 61 L HN 0.486 nan 8.230 nan 0.000 0.433 62 L N -0.591 120.664 121.223 0.052 0.000 2.156 62 L HA -0.045 4.295 4.340 0.000 0.000 0.208 62 L C -0.601 176.423 176.870 0.255 0.000 1.095 62 L CA 0.745 55.681 54.840 0.160 0.000 0.770 62 L CB -2.137 39.988 42.059 0.110 0.000 0.914 62 L HN 0.227 nan 8.230 nan 0.000 0.439 63 P HA -0.120 nan 4.420 nan 0.000 0.247 63 P C -0.004 177.439 177.300 0.238 0.000 1.225 63 P CA 0.167 63.359 63.100 0.153 0.000 0.768 63 P CB -0.065 31.689 31.700 0.090 0.000 1.020 64 Y N -0.308 119.999 120.300 0.012 0.000 1.636 64 Y HA -0.124 4.426 4.550 0.000 0.000 0.160 64 Y C 1.406 177.313 175.900 0.011 0.000 0.670 64 Y CA 1.869 59.975 58.100 0.010 0.000 0.721 64 Y CB -1.735 36.730 38.460 0.008 0.000 0.635 64 Y HN 0.386 nan 8.280 nan 0.000 0.812 65 E N 0.000 120.320 120.200 0.201 0.000 2.725 65 E HA 0.000 4.350 4.350 0.000 0.000 0.291 65 E CA 0.000 nan 56.400 nan 0.000 0.976 65 E CB 0.000 nan 29.700 nan 0.000 0.812 65 E HN 0.000 nan 8.360 nan 0.000 0.440