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 2j01_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 0.000 177.308 177.300 0.014 0.000 1.155 2 P CA 0.000 63.107 63.100 0.011 0.000 0.800 2 P CB 0.000 31.706 31.700 0.009 0.000 0.726 3 K N 2.414 122.823 120.400 0.015 0.000 5.128 3 K HA -0.152 4.168 4.320 0.000 0.000 0.371 3 K C 0.442 177.055 176.600 0.022 0.000 0.786 3 K CA 0.676 56.974 56.287 0.019 0.000 0.982 3 K CB -0.666 31.844 32.500 0.015 0.000 1.986 3 K HN 0.455 nan 8.250 nan 0.000 0.340 4 M N 2.563 122.179 119.600 0.027 0.000 2.248 4 M HA -0.069 4.411 4.480 0.000 0.000 0.343 4 M C 0.704 177.024 176.300 0.034 0.000 1.243 4 M CA 1.104 56.422 55.300 0.030 0.000 1.025 4 M CB 0.230 32.850 32.600 0.034 0.000 1.759 4 M HN 0.180 nan 8.290 nan 0.000 0.452 5 K N 1.468 121.888 120.400 0.033 0.000 2.174 5 K HA 0.256 4.576 4.320 0.000 0.000 0.275 5 K C 0.234 176.863 176.600 0.048 0.000 1.015 5 K CA -0.505 55.802 56.287 0.032 0.000 0.933 5 K CB 0.957 33.470 32.500 0.022 0.000 1.025 5 K HN 0.677 nan 8.250 nan 0.000 0.463 6 T N -0.680 113.902 114.554 0.048 0.000 2.907 6 T HA -0.023 4.327 4.350 0.000 0.000 0.298 6 T C 0.206 174.955 174.700 0.081 0.000 1.017 6 T CA -0.564 61.578 62.100 0.069 0.000 1.118 6 T CB 0.629 69.534 68.868 0.062 0.000 0.948 6 T HN 0.549 nan 8.240 nan 0.000 0.531 7 H N 4.142 123.219 119.070 0.012 0.000 3.109 7 H HA 0.170 4.726 4.556 0.000 0.000 0.266 7 H C 0.939 176.272 175.328 0.008 0.000 1.334 7 H CA -0.560 55.493 56.048 0.008 0.000 1.456 7 H CB 0.409 30.174 29.762 0.004 0.000 1.587 7 H HN 0.633 nan 8.280 nan 0.000 0.500 8 K N 3.448 123.734 120.400 -0.189 0.000 2.030 8 K HA -0.195 4.125 4.320 0.000 0.000 0.222 8 K C 2.108 178.651 176.600 -0.095 0.000 1.056 8 K CA 1.523 57.733 56.287 -0.128 0.000 0.957 8 K CB -1.033 31.385 32.500 -0.137 0.000 0.727 8 K HN 0.765 nan 8.250 nan 0.000 0.452 9 G N 1.076 109.727 108.800 -0.248 0.000 2.574 9 G HA2 -0.339 3.621 3.960 0.000 0.000 0.220 9 G HA3 -0.339 3.621 3.960 0.000 0.000 0.220 9 G C 1.739 176.744 174.900 0.175 0.000 1.173 9 G CA 2.372 47.461 45.100 -0.018 0.000 0.772 9 G HN 0.482 nan 8.290 nan 0.000 0.585 10 A N 0.613 123.714 122.820 0.468 0.000 1.883 10 A HA -0.102 4.218 4.320 0.000 0.000 0.217 10 A C 2.252 179.914 177.584 0.130 0.000 1.186 10 A CA 2.360 54.543 52.037 0.244 0.000 0.624 10 A CB -0.515 18.595 19.000 0.183 0.000 0.822 10 A HN 0.464 nan 8.150 nan 0.000 0.444 11 K N 0.059 120.534 120.400 0.124 0.000 2.097 11 K HA -0.159 4.161 4.320 0.000 0.000 0.206 11 K C 1.732 178.360 176.600 0.046 0.000 1.049 11 K CA 1.638 57.965 56.287 0.068 0.000 0.933 11 K CB -0.170 32.362 32.500 0.054 0.000 0.717 11 K HN 0.477 nan 8.250 nan 0.000 0.442 12 K N 0.191 120.615 120.400 0.039 0.000 2.442 12 K HA -0.102 4.218 4.320 0.000 0.000 0.198 12 K C 1.329 177.943 176.600 0.023 0.000 1.042 12 K CA 1.022 57.323 56.287 0.023 0.000 0.958 12 K CB 0.102 32.608 32.500 0.010 0.000 0.766 12 K HN 0.335 nan 8.250 nan 0.000 0.474 13 R N -0.289 120.230 120.500 0.032 0.000 2.549 13 R HA 0.233 4.573 4.340 0.000 0.000 0.344 13 R C -0.331 175.980 176.300 0.018 0.000 0.979 13 R CA -0.160 55.953 56.100 0.021 0.000 1.140 13 R CB 0.720 31.031 30.300 0.018 0.000 1.377 13 R HN -0.163 nan 8.270 nan 0.000 0.541 14 V N 1.503 121.432 119.914 0.024 0.000 2.808 14 V HA 0.314 4.434 4.120 0.000 0.000 0.308 14 V C -1.049 175.059 176.094 0.023 0.000 1.099 14 V CA -0.976 61.336 62.300 0.020 0.000 0.920 14 V CB 2.808 34.640 31.823 0.014 0.000 1.014 14 V HN 0.101 nan 8.190 nan 0.000 0.425 15 K N 4.348 124.762 120.400 0.023 0.000 2.274 15 K HA 0.632 4.952 4.320 0.000 0.000 0.262 15 K C -0.970 175.644 176.600 0.024 0.000 0.961 15 K CA -0.587 55.715 56.287 0.025 0.000 0.833 15 K CB 1.771 34.286 32.500 0.025 0.000 1.102 15 K HN 0.775 nan 8.250 nan 0.000 0.436 16 I N 5.555 126.138 120.570 0.021 0.000 2.304 16 I HA 0.132 4.302 4.170 0.000 0.000 0.291 16 I C 0.791 176.918 176.117 0.016 0.000 1.018 16 I CA -0.242 61.066 61.300 0.013 0.000 1.260 16 I CB 1.138 39.137 38.000 -0.002 0.000 1.390 16 I HN 0.925 nan 8.210 nan 0.000 0.475 17 T N 4.531 119.094 114.554 0.016 0.000 5.744 17 T HA 0.114 4.464 4.350 0.000 0.000 0.434 17 T C 1.056 175.764 174.700 0.013 0.000 0.921 17 T CA 0.688 62.798 62.100 0.015 0.000 0.879 17 T CB -0.119 68.756 68.868 0.012 0.000 1.189 17 T HN 0.713 nan 8.240 nan 0.000 0.374 18 A N 0.458 123.283 122.820 0.008 0.000 2.042 18 A HA 0.313 4.633 4.320 0.000 0.000 0.207 18 A C 2.428 180.012 177.584 -0.000 0.000 1.598 18 A CA 0.858 52.900 52.037 0.009 0.000 0.818 18 A CB -0.845 18.162 19.000 0.011 0.000 1.169 18 A HN 1.051 nan 8.150 nan 0.000 0.548 19 S N -0.368 115.329 115.700 -0.005 0.000 2.571 19 S HA 0.299 4.769 4.470 0.000 0.000 0.245 19 S C 1.269 175.860 174.600 -0.015 0.000 0.976 19 S CA 1.262 59.456 58.200 -0.011 0.000 0.954 19 S CB -0.786 62.404 63.200 -0.017 0.000 0.756 19 S HN 2.146 nan 8.310 nan 0.000 0.535 20 G N 0.267 109.057 108.800 -0.016 0.000 2.140 20 G HA2 -0.194 3.766 3.960 0.000 0.000 0.211 20 G HA3 -0.194 3.766 3.960 0.000 0.000 0.211 20 G C -0.268 174.625 174.900 -0.012 0.000 1.013 20 G CA -0.204 44.882 45.100 -0.024 0.000 0.705 20 G HN 0.582 nan 8.290 nan 0.000 0.508 21 K N 0.005 120.405 120.400 -0.000 0.000 2.156 21 K HA 0.601 4.921 4.320 0.000 0.000 0.271 21 K C 0.075 176.691 176.600 0.027 0.000 0.995 21 K CA -0.786 55.514 56.287 0.021 0.000 0.890 21 K CB 2.547 35.063 32.500 0.027 0.000 1.073 21 K HN 0.006 nan 8.250 nan 0.000 0.454 22 V N 3.790 123.726 119.914 0.037 0.000 2.406 22 V HA 0.220 4.340 4.120 0.000 0.000 0.272 22 V C -0.373 175.750 176.094 0.050 0.000 1.043 22 V CA -0.575 61.742 62.300 0.029 0.000 0.915 22 V CB 1.399 33.229 31.823 0.012 0.000 0.988 22 V HN 0.436 nan 8.190 nan 0.000 0.466 23 V N 4.600 124.539 119.914 0.042 0.000 2.588 23 V HA 0.934 5.054 4.120 0.000 0.000 0.304 23 V C 0.112 176.223 176.094 0.028 0.000 1.042 23 V CA -0.232 62.098 62.300 0.050 0.000 0.877 23 V CB 1.667 33.528 31.823 0.063 0.000 0.996 23 V HN 1.020 nan 8.190 nan 0.000 0.425 24 A N 4.821 127.650 122.820 0.016 0.000 2.552 24 A HA 0.937 5.257 4.320 0.000 0.000 0.288 24 A C -0.381 177.202 177.584 -0.002 0.000 1.193 24 A CA -0.814 51.225 52.037 0.004 0.000 0.713 24 A CB 1.580 20.576 19.000 -0.008 0.000 1.305 24 A HN 0.587 nan 8.150 nan 0.000 0.424 25 M N 0.216 119.812 119.600 -0.007 0.000 1.715 25 M HA 0.289 4.769 4.480 0.000 0.000 0.170 25 M C 0.004 176.289 176.300 -0.025 0.000 1.261 25 M CA 0.431 55.725 55.300 -0.010 0.000 0.770 25 M CB -0.376 32.217 32.600 -0.012 0.000 1.112 25 M HN 0.458 nan 8.290 nan 0.000 0.385 26 K N 1.694 122.080 120.400 -0.024 0.000 2.307 26 K HA 0.292 4.612 4.320 0.000 0.000 0.263 26 K C -0.615 175.961 176.600 -0.041 0.000 0.973 26 K CA -0.219 56.045 56.287 -0.039 0.000 0.846 26 K CB 0.968 33.449 32.500 -0.033 0.000 1.100 26 K HN 0.804 nan 8.250 nan 0.000 0.438 27 T N -1.019 113.502 114.554 -0.055 0.000 2.918 27 T HA 0.463 4.813 4.350 0.000 0.000 0.302 27 T C 1.085 175.743 174.700 -0.070 0.000 1.045 27 T CA 0.576 62.645 62.100 -0.052 0.000 1.114 27 T CB 1.246 70.080 68.868 -0.056 0.000 0.965 27 T HN 0.760 nan 8.240 nan 0.000 0.540 28 G N 2.241 111.007 108.800 -0.057 0.000 2.697 28 G HA2 -0.230 3.730 3.960 0.000 0.000 0.200 28 G HA3 -0.230 3.730 3.960 0.000 0.000 0.200 28 G C 0.808 175.698 174.900 -0.018 0.000 1.106 28 G CA 0.390 45.427 45.100 -0.105 0.000 0.748 28 G HN 0.877 nan 8.290 nan 0.000 0.503 29 K N 0.895 121.320 120.400 0.043 0.000 2.323 29 K HA 0.154 4.474 4.320 0.000 0.000 0.197 29 K C 1.370 178.085 176.600 0.192 0.000 1.043 29 K CA 0.353 56.759 56.287 0.197 0.000 0.997 29 K CB 0.072 32.674 32.500 0.170 0.000 0.807 29 K HN 0.176 nan 8.250 nan 0.000 0.497 30 R N 2.477 123.027 120.500 0.083 0.000 4.591 30 R HA -0.193 4.147 4.340 0.000 0.000 0.174 30 R C -1.059 175.310 176.300 0.116 0.000 0.321 30 R CA 0.794 56.899 56.100 0.008 0.000 0.916 30 R CB -1.932 28.350 30.300 -0.030 0.000 0.952 30 R HN 0.312 nan 8.270 nan 0.000 0.264 31 H N 3.548 122.664 119.070 0.078 0.000 2.385 31 H HA -0.240 4.316 4.556 0.000 0.000 0.319 31 H C 1.224 176.602 175.328 0.084 0.000 0.985 31 H CA 0.653 56.739 56.048 0.062 0.000 1.067 31 H CB -1.074 28.711 29.762 0.038 0.000 1.610 31 H HN 0.541 nan 8.280 nan 0.000 0.361 32 L N 0.616 121.996 121.223 0.262 0.000 3.468 32 L HA -0.520 3.820 4.340 0.000 0.000 0.123 32 L C 2.328 179.350 176.870 0.252 0.000 4.220 32 L CA 2.925 57.944 54.840 0.297 0.000 0.847 32 L CB -1.289 40.771 42.059 0.003 0.000 3.393 32 L HN 0.956 nan 8.230 nan 0.000 0.599 33 N N -3.543 115.233 118.700 0.128 0.000 2.946 33 N HA -0.301 4.439 4.740 0.000 0.000 0.228 33 N C 0.871 176.472 175.510 0.152 0.000 0.873 33 N CA 1.892 55.008 53.050 0.110 0.000 1.029 33 N CB -1.514 37.047 38.487 0.124 0.000 1.047 33 N HN 0.716 nan 8.380 nan 0.000 0.612 34 W N 1.851 123.164 121.300 0.022 0.000 2.762 34 W HA 0.327 4.987 4.660 -0.000 0.000 0.265 34 W C 0.950 177.477 176.519 0.012 0.000 1.263 34 W CA 2.103 59.456 57.345 0.014 0.000 1.411 34 W CB 0.164 29.632 29.460 0.013 0.000 1.065 34 W HN 0.365 nan 8.180 nan 0.000 0.609 35 Q N -0.390 119.131 119.800 -0.466 0.000 0.752 35 Q HA -0.235 4.105 4.340 0.000 0.000 0.253 35 Q C -0.374 175.071 176.000 -0.926 0.000 1.081 35 Q CA 0.596 56.047 55.803 -0.587 0.000 0.603 35 Q CB -1.378 27.165 28.738 -0.324 0.000 4.750 35 Q HN 0.132 nan 8.270 nan 0.000 0.329 36 K N 2.645 122.720 120.400 -0.541 0.000 2.237 36 K HA -0.088 4.232 4.320 0.000 0.000 0.249 36 K C 0.823 177.141 176.600 -0.471 0.000 1.351 36 K CA 0.736 56.782 56.287 -0.401 0.000 1.325 36 K CB -0.840 31.526 32.500 -0.222 0.000 0.752 36 K HN 0.578 nan 8.250 nan 0.000 0.510 37 S N 2.248 117.674 115.700 -0.458 0.000 4.339 37 S HA -0.263 4.207 4.470 0.000 0.000 0.345 37 S C 1.247 175.866 174.600 0.031 0.000 1.725 37 S CA 0.558 58.600 58.200 -0.264 0.000 1.902 37 S CB -0.430 62.715 63.200 -0.091 0.000 0.878 37 S HN 1.140 nan 8.310 nan 0.000 0.275 38 G N -0.747 108.139 108.800 0.143 0.000 3.216 38 G HA2 0.143 4.103 3.960 0.000 0.000 0.221 38 G HA3 0.143 4.103 3.960 0.000 0.000 0.221 38 G C 0.210 175.209 174.900 0.164 0.000 0.949 38 G CA 0.687 45.903 45.100 0.193 0.000 0.952 38 G HN 1.211 nan 8.290 nan 0.000 0.657 39 K N -0.532 119.949 120.400 0.135 0.000 3.426 39 K HA -0.254 4.066 4.320 0.000 0.000 0.315 39 K C 1.107 177.777 176.600 0.117 0.000 1.293 39 K CA 1.887 58.235 56.287 0.102 0.000 0.955 39 K CB -0.742 31.800 32.500 0.069 0.000 1.238 39 K HN 0.456 nan 8.250 nan 0.000 0.441 40 E N 1.113 121.423 120.200 0.183 0.000 2.060 40 E HA -0.047 4.303 4.350 0.000 0.000 0.189 40 E C 1.974 178.665 176.600 0.151 0.000 0.974 40 E CA 1.169 57.647 56.400 0.129 0.000 0.808 40 E CB -0.276 29.475 29.700 0.085 0.000 0.768 40 E HN 0.628 nan 8.360 nan 0.000 0.453 41 I N -0.167 120.586 120.570 0.304 0.000 2.182 41 I HA -0.382 3.788 4.170 0.000 0.000 0.248 41 I C 2.687 178.890 176.117 0.143 0.000 1.073 41 I CA 1.959 63.423 61.300 0.274 0.000 1.335 41 I CB -0.735 37.414 38.000 0.249 0.000 1.031 41 I HN -0.003 nan 8.210 nan 0.000 0.420 42 R N 1.629 122.195 120.500 0.111 0.000 2.097 42 R HA -0.195 4.145 4.340 0.000 0.000 0.236 42 R C 1.537 177.872 176.300 0.058 0.000 1.135 42 R CA 1.963 58.107 56.100 0.073 0.000 0.934 42 R CB -0.425 29.911 30.300 0.060 0.000 0.846 42 R HN 0.576 nan 8.270 nan 0.000 0.431 43 Q N 1.179 121.008 119.800 0.049 0.000 2.683 43 Q HA -0.040 4.300 4.340 0.000 0.000 0.199 43 Q C -0.752 175.262 176.000 0.024 0.000 1.057 43 Q CA 0.670 56.491 55.803 0.030 0.000 0.959 43 Q CB 0.091 28.838 28.738 0.016 0.000 1.683 43 Q HN 0.050 nan 8.270 nan 0.000 0.423 44 K N 0.244 120.665 120.400 0.035 0.000 2.752 44 K HA 0.292 4.612 4.320 0.000 0.000 0.199 44 K C -0.021 176.598 176.600 0.032 0.000 1.069 44 K CA -0.195 56.110 56.287 0.030 0.000 1.033 44 K CB 1.246 33.772 32.500 0.043 0.000 1.229 44 K HN 0.318 nan 8.250 nan 0.000 0.572 45 G N 0.676 109.494 108.800 0.029 0.000 3.227 45 G HA2 0.410 4.370 3.960 0.000 0.000 0.171 45 G HA3 0.410 4.370 3.960 0.000 0.000 0.171 45 G C -0.445 174.473 174.900 0.030 0.000 1.463 45 G CA -0.345 44.775 45.100 0.033 0.000 1.016 45 G HN 0.329 nan 8.290 nan 0.000 0.594 46 R N -0.791 119.734 120.500 0.041 0.000 2.875 46 R HA 0.640 4.980 4.340 0.000 0.000 0.251 46 R C -0.846 175.494 176.300 0.067 0.000 1.123 46 R CA -0.638 55.488 56.100 0.043 0.000 1.064 46 R CB 1.886 32.215 30.300 0.049 0.000 1.205 46 R HN 0.629 nan 8.270 nan 0.000 0.503 47 K N -0.396 120.042 120.400 0.064 0.000 2.555 47 K HA 0.357 4.677 4.320 0.000 0.000 0.279 47 K C -1.382 175.286 176.600 0.114 0.000 0.986 47 K CA -0.890 55.448 56.287 0.085 0.000 0.880 47 K CB 0.634 33.077 32.500 -0.095 0.000 1.474 47 K HN 0.361 nan 8.250 nan 0.000 0.433 48 F N 0.075 120.018 119.950 -0.012 0.000 2.411 48 F HA 0.575 5.102 4.527 0.000 0.000 0.355 48 F C -0.443 175.348 175.800 -0.016 0.000 1.117 48 F CA -1.619 56.373 58.000 -0.014 0.000 1.139 48 F CB 0.895 39.888 39.000 -0.013 0.000 1.120 48 F HN 0.117 nan 8.300 nan 0.000 0.493 49 V N 6.349 126.263 119.914 -0.001 0.000 2.313 49 V HA 0.102 4.222 4.120 0.000 0.000 0.252 49 V C 0.360 176.451 176.094 -0.005 0.000 1.112 49 V CA -0.491 61.771 62.300 -0.063 0.000 0.984 49 V CB 0.100 31.898 31.823 -0.041 0.000 1.157 49 V HN 0.789 nan 8.190 nan 0.000 0.493 50 L N 5.104 126.323 121.223 -0.007 0.000 2.479 50 L HA 0.439 4.779 4.340 0.000 0.000 0.270 50 L C 1.543 178.418 176.870 0.009 0.000 1.236 50 L CA 1.557 56.424 54.840 0.045 0.000 0.823 50 L CB 0.203 42.299 42.059 0.062 0.000 1.098 50 L HN 0.803 nan 8.230 nan 0.000 0.500 51 A N 1.658 124.486 122.820 0.014 0.000 4.116 51 A HA -0.407 3.913 4.320 0.000 0.000 0.238 51 A C 1.867 179.443 177.584 -0.013 0.000 0.463 51 A CA 2.358 54.394 52.037 -0.001 0.000 1.097 51 A CB -1.677 17.320 19.000 -0.005 0.000 1.258 51 A HN 0.785 nan 8.150 nan 0.000 0.620 52 K N -0.624 119.765 120.400 -0.020 0.000 2.459 52 K HA 0.110 4.430 4.320 0.000 0.000 0.193 52 K C -0.809 175.774 176.600 -0.029 0.000 1.030 52 K CA 0.611 56.881 56.287 -0.029 0.000 1.026 52 K CB -0.200 32.278 32.500 -0.038 0.000 0.809 52 K HN 0.702 nan 8.250 nan 0.000 0.504 53 P HA -0.128 nan 4.420 nan 0.000 0.222 53 P C 0.726 178.011 177.300 -0.024 0.000 1.157 53 P CA 0.964 64.053 63.100 -0.017 0.000 0.816 53 P CB 0.260 31.960 31.700 0.000 0.000 0.813 54 E N 0.968 121.156 120.200 -0.021 0.000 2.147 54 E HA -0.213 4.137 4.350 0.000 0.000 0.199 54 E C 1.946 178.527 176.600 -0.032 0.000 1.005 54 E CA 1.689 58.074 56.400 -0.025 0.000 0.810 54 E CB -0.977 28.711 29.700 -0.020 0.000 0.736 54 E HN 0.164 nan 8.360 nan 0.000 0.460 55 A N 1.106 123.905 122.820 -0.035 0.000 1.861 55 A HA -0.108 4.212 4.320 0.000 0.000 0.212 55 A C 2.088 179.639 177.584 -0.055 0.000 1.199 55 A CA 1.126 53.137 52.037 -0.043 0.000 0.613 55 A CB -0.424 18.549 19.000 -0.045 0.000 0.846 55 A HN 0.212 nan 8.150 nan 0.000 0.446 56 E N 0.447 120.614 120.200 -0.054 0.000 2.068 56 E HA -0.240 4.110 4.350 0.000 0.000 0.207 56 E C 2.171 178.740 176.600 -0.051 0.000 1.032 56 E CA 2.026 58.390 56.400 -0.059 0.000 0.839 56 E CB -0.281 29.394 29.700 -0.042 0.000 0.758 56 E HN 0.544 nan 8.360 nan 0.000 0.457 57 R N -0.208 120.266 120.500 -0.043 0.000 2.112 57 R HA -0.174 4.166 4.340 0.000 0.000 0.242 57 R C 2.224 178.494 176.300 -0.050 0.000 1.137 57 R CA 1.663 57.734 56.100 -0.048 0.000 0.944 57 R CB -0.707 29.558 30.300 -0.057 0.000 0.857 57 R HN 0.284 nan 8.270 nan 0.000 0.435 58 I N 1.597 122.139 120.570 -0.047 0.000 2.908 58 I HA -0.225 3.945 4.170 0.000 0.000 0.271 58 I C 1.458 177.560 176.117 -0.025 0.000 1.275 58 I CA 1.432 62.709 61.300 -0.038 0.000 1.446 58 I CB -0.778 37.202 38.000 -0.034 0.000 1.092 58 I HN 0.211 nan 8.210 nan 0.000 0.482 59 K N 0.247 120.630 120.400 -0.029 0.000 2.393 59 K HA 0.168 4.488 4.320 0.000 0.000 0.193 59 K C 0.919 177.543 176.600 0.039 0.000 1.026 59 K CA 0.255 56.538 56.287 -0.006 0.000 1.064 59 K CB 0.327 32.787 32.500 -0.066 0.000 0.833 59 K HN 0.268 nan 8.250 nan 0.000 0.521 60 L N 1.257 122.494 121.223 0.023 0.000 3.154 60 L HA 0.208 4.548 4.340 0.000 0.000 0.266 60 L C 1.048 177.945 176.870 0.045 0.000 1.300 60 L CA -0.132 54.735 54.840 0.045 0.000 1.028 60 L CB 0.168 42.249 42.059 0.036 0.000 1.412 60 L HN 0.030 nan 8.230 nan 0.000 0.564 61 L N -0.527 120.719 121.223 0.039 0.000 2.089 61 L HA -0.259 4.081 4.340 0.000 0.000 0.213 61 L C 2.066 179.038 176.870 0.170 0.000 1.079 61 L CA 1.750 56.621 54.840 0.051 0.000 0.758 61 L CB -0.318 41.768 42.059 0.044 0.000 0.891 61 L HN 0.472 nan 8.230 nan 0.000 0.433 62 L N -0.869 120.453 121.223 0.164 0.000 2.185 62 L HA 0.004 4.344 4.340 0.000 0.000 0.198 62 L C -0.130 176.878 176.870 0.230 0.000 1.079 62 L CA 0.428 55.384 54.840 0.192 0.000 0.780 62 L CB -1.790 40.325 42.059 0.093 0.000 0.955 62 L HN 0.125 nan 8.230 nan 0.000 0.462 63 P HA -0.233 nan 4.420 nan 0.000 0.219 63 P C -0.191 177.251 177.300 0.236 0.000 1.144 63 P CA 1.149 64.332 63.100 0.138 0.000 0.806 63 P CB -0.006 31.751 31.700 0.095 0.000 0.771 64 Y N -1.389 118.919 120.300 0.014 0.000 2.537 64 Y HA -0.027 4.523 4.550 0.000 0.000 0.382 64 Y C 1.027 176.935 175.900 0.013 0.000 1.683 64 Y CA 1.348 59.456 58.100 0.012 0.000 1.418 64 Y CB -1.588 36.877 38.460 0.009 0.000 2.033 64 Y HN 0.448 nan 8.280 nan 0.000 0.268 65 E N 0.000 120.273 120.200 0.122 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