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 2iy2_1_A DATA FIRST_RESID 3 DATA SEQUENCE LPAPVKAIEK QGITIIKTFD APGGMKGYLG KYQDMGVTIY LTPDGKHAIS DATA SEQUENCE GYMYNEKGEN LSNTLIEKE 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 L HA 0.000 nan 4.340 nan 0.000 0.000 3 L C 0.000 176.823 176.870 -0.079 0.000 0.000 3 L CA 0.000 54.808 54.840 -0.054 0.000 0.000 3 L CB 0.000 41.984 42.059 -0.125 0.000 0.000 4 P HA 0.118 nan 4.420 nan 0.000 0.267 4 P C 0.342 177.563 177.300 -0.131 0.000 1.200 4 P CA 0.101 63.144 63.100 -0.095 0.000 0.772 4 P CB 0.864 32.508 31.700 -0.093 0.000 0.855 5 A N 6.237 128.994 122.820 -0.104 0.000 1.896 5 A HA -0.185 4.155 4.320 0.033 0.000 0.220 5 A C -0.277 177.232 177.584 -0.125 0.000 1.206 5 A CA 2.061 54.036 52.037 -0.105 0.000 0.647 5 A CB -2.483 16.460 19.000 -0.095 0.000 0.828 5 A HN 0.551 nan 8.150 nan 0.000 0.455 6 P HA -0.057 nan 4.420 nan 0.000 0.219 6 P C 1.563 178.767 177.300 -0.159 0.000 1.150 6 P CA 1.415 64.431 63.100 -0.140 0.000 0.814 6 P CB -0.221 31.394 31.700 -0.141 0.000 0.787 7 V N 0.862 120.637 119.914 -0.232 0.000 2.379 7 V HA -0.168 3.972 4.120 0.033 0.000 0.245 7 V C 2.670 178.632 176.094 -0.221 0.000 1.044 7 V CA 1.700 63.809 62.300 -0.319 0.000 1.036 7 V CB -1.083 30.342 31.823 -0.663 0.000 0.664 7 V HN 0.094 nan 8.190 nan 0.000 0.453 8 K N 0.221 120.514 120.400 -0.178 0.000 2.063 8 K HA -0.170 4.170 4.320 0.033 0.000 0.208 8 K C 2.295 178.843 176.600 -0.087 0.000 1.048 8 K CA 1.555 57.773 56.287 -0.115 0.000 0.928 8 K CB -0.383 32.063 32.500 -0.091 0.000 0.713 8 K HN 0.479 nan 8.250 nan 0.000 0.442 9 A N 1.229 123.997 122.820 -0.088 0.000 1.898 9 A HA -0.135 4.205 4.320 0.033 0.000 0.216 9 A C 2.069 179.618 177.584 -0.060 0.000 1.181 9 A CA 1.204 53.201 52.037 -0.066 0.000 0.620 9 A CB -0.491 18.469 19.000 -0.066 0.000 0.819 9 A HN 0.181 nan 8.150 nan 0.000 0.442 10 I N -0.688 119.836 120.570 -0.077 0.000 2.179 10 I HA -0.278 3.912 4.170 0.033 0.000 0.242 10 I C 2.536 178.625 176.117 -0.048 0.000 1.088 10 I CA 1.846 63.106 61.300 -0.067 0.000 1.357 10 I CB -0.348 37.598 38.000 -0.090 0.000 1.051 10 I HN 0.526 nan 8.210 nan 0.000 0.409 11 E N 1.538 121.702 120.200 -0.060 0.000 2.097 11 E HA -0.280 4.090 4.350 0.033 0.000 0.196 11 E C 1.973 178.565 176.600 -0.014 0.000 1.000 11 E CA 1.569 57.948 56.400 -0.034 0.000 0.804 11 E CB 0.035 29.707 29.700 -0.046 0.000 0.740 11 E HN 0.352 nan 8.360 nan 0.000 0.454 12 K N -0.234 120.153 120.400 -0.022 0.000 2.442 12 K HA -0.121 4.219 4.320 0.033 0.000 0.198 12 K C 1.143 177.744 176.600 0.001 0.000 1.044 12 K CA 0.786 57.066 56.287 -0.012 0.000 0.948 12 K CB 0.055 32.544 32.500 -0.019 0.000 0.762 12 K HN 0.304 nan 8.250 nan 0.000 0.472 13 Q N -0.393 119.410 119.800 0.005 0.000 2.201 13 Q HA 0.130 4.490 4.340 0.033 0.000 0.236 13 Q C 0.283 176.321 176.000 0.064 0.000 0.857 13 Q CA 0.019 55.836 55.803 0.022 0.000 1.025 13 Q CB 1.148 29.888 28.738 0.003 0.000 1.124 13 Q HN 0.434 nan 8.270 nan 0.000 0.473 14 G N 1.032 109.870 108.800 0.064 0.000 2.141 14 G HA2 -0.234 3.746 3.960 0.033 0.000 0.231 14 G HA3 -0.234 3.746 3.960 0.033 0.000 0.231 14 G C 0.014 175.001 174.900 0.144 0.000 0.984 14 G CA -0.454 44.706 45.100 0.099 0.000 0.660 14 G HN 0.353 nan 8.290 nan 0.000 0.525 15 I N 2.033 122.668 120.570 0.109 0.000 2.321 15 I HA 0.308 4.498 4.170 0.033 0.000 0.291 15 I C 0.415 176.563 176.117 0.052 0.000 0.998 15 I CA -0.485 60.880 61.300 0.107 0.000 1.227 15 I CB 1.553 39.591 38.000 0.063 0.000 1.368 15 I HN -0.003 nan 8.210 nan 0.000 0.466 16 T N 6.878 121.462 114.554 0.051 0.000 2.749 16 T HA 0.350 4.720 4.350 0.033 0.000 0.295 16 T C 0.235 174.956 174.700 0.036 0.000 0.936 16 T CA -0.362 61.757 62.100 0.031 0.000 1.060 16 T CB 0.487 69.371 68.868 0.025 0.000 0.904 16 T HN 0.170 nan 8.240 nan 0.000 0.500 17 I N 4.970 125.558 120.570 0.030 0.000 2.416 17 I HA 0.144 4.334 4.170 0.033 0.000 0.288 17 I C 0.932 177.088 176.117 0.065 0.000 1.051 17 I CA -0.421 60.911 61.300 0.054 0.000 1.375 17 I CB 0.693 38.722 38.000 0.048 0.000 1.407 17 I HN 0.582 nan 8.210 nan 0.000 0.516 18 I N 5.208 125.825 120.570 0.078 0.000 2.729 18 I HA 0.069 4.259 4.170 0.033 0.000 0.256 18 I C 0.921 177.080 176.117 0.070 0.000 1.115 18 I CA 1.078 62.416 61.300 0.062 0.000 1.446 18 I CB -0.234 37.797 38.000 0.050 0.000 1.176 18 I HN 0.638 nan 8.210 nan 0.000 0.446 19 K N 0.341 120.799 120.400 0.096 0.000 2.607 19 K HA 0.405 4.745 4.320 0.033 0.000 0.287 19 K C -0.813 175.825 176.600 0.063 0.000 0.996 19 K CA -0.729 55.606 56.287 0.079 0.000 0.876 19 K CB 1.640 34.179 32.500 0.066 0.000 1.496 19 K HN -0.035 nan 8.250 nan 0.000 0.415 20 T N -1.009 113.520 114.554 -0.042 0.000 2.925 20 T HA 0.775 5.145 4.350 0.033 0.000 0.285 20 T C -0.327 174.323 174.700 -0.083 0.000 1.021 20 T CA -0.721 61.198 62.100 -0.302 0.000 1.042 20 T CB 0.359 68.934 68.868 -0.489 0.000 1.037 20 T HN 0.571 nan 8.240 nan 0.000 0.481 21 F N -1.341 118.441 119.950 -0.281 0.000 2.631 21 F HA 0.705 5.251 4.527 0.033 0.000 0.308 21 F C -1.323 174.398 175.800 -0.131 0.000 1.097 21 F CA -1.363 56.544 58.000 -0.154 0.000 0.952 21 F CB 1.027 39.968 39.000 -0.098 0.000 1.307 21 F HN 0.308 nan 8.300 nan 0.000 0.450 22 D N 2.019 122.455 120.400 0.059 0.000 2.264 22 D HA 0.568 5.228 4.640 0.033 0.000 0.250 22 D C -0.336 176.058 176.300 0.156 0.000 1.113 22 D CA 0.207 54.213 54.000 0.011 0.000 0.871 22 D CB 1.816 42.631 40.800 0.025 0.000 1.167 22 D HN 0.919 nan 8.370 nan 0.000 0.447 23 A N 3.308 126.194 122.820 0.109 0.000 2.350 23 A HA 0.775 5.115 4.320 0.033 0.000 0.318 23 A C -2.425 175.229 177.584 0.116 0.000 1.132 23 A CA -1.209 50.967 52.037 0.231 0.000 0.811 23 A CB 1.016 20.232 19.000 0.359 0.000 1.313 23 A HN 0.366 nan 8.150 nan 0.000 0.454 24 P HA 0.386 nan 4.420 nan 0.000 0.277 24 P C 0.690 178.000 177.300 0.017 0.000 1.271 24 P CA 1.081 64.207 63.100 0.044 0.000 0.795 24 P CB 0.631 32.352 31.700 0.035 0.000 1.101 25 G N -0.933 107.873 108.800 0.010 0.000 2.143 25 G HA2 -0.094 3.886 3.960 0.033 0.000 0.248 25 G HA3 -0.094 3.886 3.960 0.033 0.000 0.248 25 G C 0.823 175.727 174.900 0.008 0.000 0.991 25 G CA 0.444 45.545 45.100 0.001 0.000 0.689 25 G HN 1.128 nan 8.290 nan 0.000 0.522 26 G N -1.661 107.149 108.800 0.016 0.000 2.148 26 G HA2 -0.184 3.796 3.960 0.033 0.000 0.254 26 G HA3 -0.184 3.796 3.960 0.033 0.000 0.254 26 G C 0.346 175.261 174.900 0.026 0.000 0.981 26 G CA 1.079 46.190 45.100 0.018 0.000 0.670 26 G HN 1.024 nan 8.290 nan 0.000 0.528 27 M N 0.365 119.987 119.600 0.037 0.000 2.277 27 M HA 0.438 4.938 4.480 0.033 0.000 0.350 27 M C 0.307 176.630 176.300 0.040 0.000 1.180 27 M CA -0.935 54.407 55.300 0.070 0.000 1.103 27 M CB 1.432 34.099 32.600 0.112 0.000 1.577 27 M HN 0.089 nan 8.290 nan 0.000 0.459 28 K N 1.218 121.621 120.400 0.005 0.000 2.211 28 K HA 0.704 5.044 4.320 0.033 0.000 0.275 28 K C -0.084 176.313 176.600 -0.339 0.000 1.024 28 K CA -0.402 55.788 56.287 -0.161 0.000 0.887 28 K CB 0.972 33.406 32.500 -0.110 0.000 1.084 28 K HN 0.962 nan 8.250 nan 0.000 0.463 29 G N 2.738 111.024 108.800 -0.856 0.000 2.389 29 G HA2 0.584 4.564 3.960 0.033 0.000 0.317 29 G HA3 0.584 4.564 3.960 0.033 0.000 0.317 29 G C -1.364 172.611 174.900 -1.540 0.000 1.137 29 G CA -0.371 43.775 45.100 -1.591 0.000 0.870 29 G HN 0.675 nan 8.290 nan 0.000 0.496 30 Y N 0.139 119.990 120.300 -0.747 0.000 2.391 30 Y HA 0.434 5.003 4.550 0.031 0.000 0.341 30 Y C -0.214 175.684 175.900 -0.004 0.000 0.965 30 Y CA -0.844 57.098 58.100 -0.263 0.000 1.067 30 Y CB 2.528 40.869 38.460 -0.198 0.000 1.199 30 Y HN 0.513 nan 8.280 nan 0.000 0.450 31 L N 3.275 124.664 121.223 0.276 0.000 2.282 31 L HA 0.927 5.287 4.340 0.033 0.000 0.288 31 L C -0.042 176.900 176.870 0.120 0.000 1.033 31 L CA 0.219 55.181 54.840 0.204 0.000 0.807 31 L CB 0.799 42.953 42.059 0.158 0.000 1.209 31 L HN 0.717 nan 8.230 nan 0.000 0.423 32 G N 3.866 112.712 108.800 0.075 0.000 2.818 32 G HA2 0.695 4.675 3.960 0.033 0.000 0.286 32 G HA3 0.695 4.675 3.960 0.033 0.000 0.286 32 G C -1.773 173.162 174.900 0.057 0.000 1.364 32 G CA -0.844 44.292 45.100 0.061 0.000 0.938 32 G HN 0.717 nan 8.290 nan 0.000 0.490 33 K N -1.252 119.187 120.400 0.065 0.000 2.422 33 K HA 0.633 4.973 4.320 0.033 0.000 0.251 33 K C -2.177 174.501 176.600 0.129 0.000 0.933 33 K CA -1.028 55.306 56.287 0.079 0.000 0.798 33 K CB 2.696 35.223 32.500 0.045 0.000 1.238 33 K HN 0.484 nan 8.250 nan 0.000 0.428 34 Y N 2.508 122.810 120.300 0.003 0.000 2.326 34 Y HA 0.153 4.715 4.550 0.020 0.000 0.329 34 Y C -0.690 175.216 175.900 0.010 0.000 0.973 34 Y CA -0.098 58.005 58.100 0.004 0.000 1.162 34 Y CB 1.500 39.962 38.460 0.003 0.000 1.147 34 Y HN 0.882 nan 8.280 nan 0.000 0.456 35 Q N 5.174 124.720 119.800 -0.424 0.000 2.443 35 Q HA -0.302 4.058 4.340 0.033 0.000 0.337 35 Q C -0.445 175.485 176.000 -0.117 0.000 1.401 35 Q CA 1.211 56.824 55.803 -0.316 0.000 0.943 35 Q CB -0.966 27.507 28.738 -0.442 0.000 1.177 35 Q HN 0.953 nan 8.270 nan 0.000 0.394 36 D N -4.430 115.931 120.400 -0.064 0.000 3.077 36 D HA -0.230 4.430 4.640 0.033 0.000 0.217 36 D C 0.111 176.417 176.300 0.010 0.000 1.162 36 D CA 1.827 55.815 54.000 -0.021 0.000 0.943 36 D CB -1.133 39.653 40.800 -0.025 0.000 1.122 36 D HN 0.672 nan 8.370 nan 0.000 0.413 37 M N 0.007 119.628 119.600 0.035 0.000 2.436 37 M HA 0.707 5.207 4.480 0.033 0.000 0.331 37 M C 0.991 177.340 176.300 0.081 0.000 1.135 37 M CA 0.011 55.353 55.300 0.070 0.000 0.987 37 M CB 1.416 34.082 32.600 0.109 0.000 1.687 37 M HN 0.067 nan 8.290 nan 0.000 0.445 38 G N 1.495 110.335 108.800 0.067 0.000 2.432 38 G HA2 0.628 4.608 3.960 0.033 0.000 0.257 38 G HA3 0.628 4.608 3.960 0.033 0.000 0.257 38 G C -0.138 174.791 174.900 0.048 0.000 1.238 38 G CA 0.308 45.439 45.100 0.052 0.000 0.838 38 G HN 2.293 nan 8.290 nan 0.000 0.547 39 V N -0.266 119.663 119.914 0.025 0.000 2.876 39 V HA 0.916 5.056 4.120 0.033 0.000 0.312 39 V C -0.131 175.937 176.094 -0.044 0.000 1.085 39 V CA -0.733 61.548 62.300 -0.032 0.000 0.945 39 V CB 1.721 33.528 31.823 -0.027 0.000 1.017 39 V HN 1.015 nan 8.190 nan 0.000 0.428 40 T N 1.576 116.067 114.554 -0.106 0.000 2.807 40 T HA 0.834 5.204 4.350 0.033 0.000 0.279 40 T C -0.627 173.928 174.700 -0.241 0.000 0.993 40 T CA -0.382 61.645 62.100 -0.122 0.000 0.970 40 T CB 1.304 70.144 68.868 -0.047 0.000 0.950 40 T HN 0.705 nan 8.240 nan 0.000 0.441 41 I N 2.770 123.147 120.570 -0.321 0.000 2.465 41 I HA 0.426 4.616 4.170 0.033 0.000 0.291 41 I C -1.193 174.681 176.117 -0.405 0.000 1.014 41 I CA -1.157 60.003 61.300 -0.234 0.000 1.093 41 I CB 1.737 39.675 38.000 -0.103 0.000 1.267 41 I HN 0.657 nan 8.210 nan 0.000 0.431 42 Y N 6.028 126.352 120.300 0.040 0.000 2.328 42 Y HA 0.495 5.063 4.550 0.030 0.000 0.336 42 Y C -0.367 175.560 175.900 0.044 0.000 0.960 42 Y CA -0.825 57.288 58.100 0.022 0.000 1.134 42 Y CB 1.780 40.250 38.460 0.017 0.000 1.166 42 Y HN 0.361 nan 8.280 nan 0.000 0.464 43 L N 4.499 125.833 121.223 0.185 0.000 2.292 43 L HA 0.462 4.822 4.340 0.033 0.000 0.284 43 L C 0.473 177.420 176.870 0.129 0.000 1.065 43 L CA -0.159 54.766 54.840 0.142 0.000 0.806 43 L CB 0.874 43.041 42.059 0.180 0.000 1.175 43 L HN 0.765 nan 8.230 nan 0.000 0.431 44 T N 2.365 116.993 114.554 0.123 0.000 2.860 44 T HA 0.274 4.644 4.350 0.033 0.000 0.299 44 T C -1.777 172.974 174.700 0.086 0.000 1.045 44 T CA -1.163 61.002 62.100 0.108 0.000 1.071 44 T CB 0.441 69.388 68.868 0.131 0.000 0.985 44 T HN 0.558 nan 8.240 nan 0.000 0.537 45 P HA -0.144 nan 4.420 nan 0.000 0.216 45 P C 1.165 178.494 177.300 0.050 0.000 1.150 45 P CA 1.333 64.462 63.100 0.048 0.000 0.843 45 P CB -0.131 31.590 31.700 0.036 0.000 0.787 46 D N -1.517 118.924 120.400 0.067 0.000 2.378 46 D HA -0.022 4.638 4.640 0.033 0.000 0.222 46 D C 1.454 177.779 176.300 0.041 0.000 0.980 46 D CA 1.073 55.110 54.000 0.062 0.000 0.907 46 D CB -1.260 39.595 40.800 0.092 0.000 0.899 46 D HN 0.249 nan 8.370 nan 0.000 0.527 47 G N 0.379 109.205 108.800 0.043 0.000 2.155 47 G HA2 -0.380 3.600 3.960 0.033 0.000 0.257 47 G HA3 -0.380 3.600 3.960 0.033 0.000 0.257 47 G C 0.948 175.822 174.900 -0.043 0.000 0.983 47 G CA 0.628 45.735 45.100 0.012 0.000 0.676 47 G HN 0.502 nan 8.290 nan 0.000 0.528 48 K N -0.956 119.402 120.400 -0.070 0.000 2.380 48 K HA 0.261 4.601 4.320 0.033 0.000 0.198 48 K C 0.404 176.623 176.600 -0.634 0.000 1.070 48 K CA 0.199 56.310 56.287 -0.292 0.000 1.040 48 K CB 0.575 32.895 32.500 -0.300 0.000 0.903 48 K HN 0.628 nan 8.250 nan 0.000 0.549 49 H N -0.814 118.251 119.070 -0.007 0.000 2.821 49 H HA 0.654 5.229 4.556 0.033 0.000 0.373 49 H C -1.286 174.041 175.328 -0.001 0.000 1.165 49 H CA -0.973 55.071 56.048 -0.006 0.000 1.154 49 H CB 2.200 31.964 29.762 0.004 0.000 1.765 49 H HN 0.048 nan 8.280 nan 0.000 0.549 50 A N 1.851 124.733 122.820 0.103 0.000 2.520 50 A HA 0.650 4.990 4.320 0.033 0.000 0.298 50 A C -1.359 176.271 177.584 0.077 0.000 1.051 50 A CA -0.573 51.503 52.037 0.064 0.000 0.690 50 A CB 0.906 19.889 19.000 -0.029 0.000 1.281 50 A HN 0.606 nan 8.150 nan 0.000 0.402 51 I N 1.591 122.229 120.570 0.114 0.000 2.389 51 I HA 0.385 4.575 4.170 0.033 0.000 0.288 51 I C 0.418 176.613 176.117 0.129 0.000 0.999 51 I CA -0.447 60.924 61.300 0.117 0.000 1.129 51 I CB 2.069 40.151 38.000 0.137 0.000 1.288 51 I HN 0.535 nan 8.210 nan 0.000 0.444 52 S N 4.491 120.222 115.700 0.051 0.000 2.475 52 S HA 0.878 5.368 4.470 0.033 0.000 0.281 52 S C 0.075 174.674 174.600 -0.002 0.000 1.198 52 S CA 0.318 58.518 58.200 -0.000 0.000 1.063 52 S CB 0.719 63.885 63.200 -0.056 0.000 0.972 52 S HN 0.996 nan 8.310 nan 0.000 0.486 53 G N 3.526 112.293 108.800 -0.056 0.000 2.398 53 G HA2 0.190 4.170 3.960 0.033 0.000 0.251 53 G HA3 0.190 4.170 3.960 0.033 0.000 0.251 53 G C -2.215 172.536 174.900 -0.247 0.000 1.277 53 G CA -0.759 44.248 45.100 -0.156 0.000 0.927 53 G HN 0.595 nan 8.290 nan 0.000 0.477 54 Y N 0.365 120.779 120.300 0.190 0.000 2.328 54 Y HA 0.684 5.249 4.550 0.024 0.000 0.336 54 Y C 0.707 176.645 175.900 0.062 0.000 0.960 54 Y CA -0.570 57.602 58.100 0.121 0.000 1.134 54 Y CB 2.084 40.583 38.460 0.065 0.000 1.166 54 Y HN 0.583 nan 8.280 nan 0.000 0.464 55 M N 4.493 124.126 119.600 0.055 0.000 2.146 55 M HA 0.384 4.884 4.480 0.033 0.000 0.357 55 M C -1.807 174.418 176.300 -0.126 0.000 1.261 55 M CA -0.210 55.029 55.300 -0.103 0.000 1.106 55 M CB 0.470 32.845 32.600 -0.375 0.000 1.612 55 M HN 0.675 nan 8.290 nan 0.000 0.470 56 Y N 3.715 124.015 120.300 -0.001 0.000 2.446 56 Y HA 0.393 4.961 4.550 0.029 0.000 0.338 56 Y C 0.312 176.205 175.900 -0.011 0.000 1.055 56 Y CA -0.658 57.447 58.100 0.009 0.000 1.101 56 Y CB 1.181 39.648 38.460 0.012 0.000 1.221 56 Y HN 0.752 nan 8.280 nan 0.000 0.460 57 N N -0.043 118.737 118.700 0.134 0.000 2.681 57 N HA 0.274 5.034 4.740 0.033 0.000 0.311 57 N C 0.833 176.387 175.510 0.075 0.000 1.303 57 N CA 0.144 53.239 53.050 0.074 0.000 0.926 57 N CB -0.235 38.276 38.487 0.040 0.000 1.136 57 N HN 0.655 nan 8.380 nan 0.000 0.592 58 E N -0.539 119.687 120.200 0.044 0.000 2.268 58 E HA -0.103 4.267 4.350 0.033 0.000 0.195 58 E C 1.072 177.693 176.600 0.036 0.000 0.995 58 E CA 1.149 57.569 56.400 0.034 0.000 0.836 58 E CB -0.701 29.012 29.700 0.022 0.000 0.763 58 E HN 0.538 nan 8.360 nan 0.000 0.491 59 K N -1.306 119.119 120.400 0.042 0.000 2.404 59 K HA 0.236 4.576 4.320 0.033 0.000 0.194 59 K C 1.365 178.000 176.600 0.057 0.000 1.023 59 K CA 0.514 56.825 56.287 0.039 0.000 1.094 59 K CB 0.799 33.318 32.500 0.030 0.000 0.841 59 K HN 0.533 nan 8.250 nan 0.000 0.523 60 G N 2.309 111.163 108.800 0.091 0.000 2.159 60 G HA2 -0.312 3.668 3.960 0.033 0.000 0.256 60 G HA3 -0.312 3.668 3.960 0.033 0.000 0.256 60 G C -0.049 174.976 174.900 0.208 0.000 0.977 60 G CA 0.373 45.562 45.100 0.149 0.000 0.652 60 G HN 0.458 nan 8.290 nan 0.000 0.531 61 E N 0.530 120.800 120.200 0.116 0.000 2.360 61 E HA 0.237 4.607 4.350 0.033 0.000 0.269 61 E C 0.205 176.769 176.600 -0.059 0.000 1.022 61 E CA -0.632 55.794 56.400 0.044 0.000 0.887 61 E CB 0.232 29.938 29.700 0.010 0.000 0.990 61 E HN 0.166 nan 8.360 nan 0.000 0.426 62 N N 5.359 123.926 118.700 -0.222 0.000 2.508 62 N HA 0.019 4.779 4.740 0.033 0.000 0.253 62 N C 0.708 176.080 175.510 -0.230 0.000 1.145 62 N CA 0.145 52.862 53.050 -0.554 0.000 0.973 62 N CB 0.229 38.407 38.487 -0.514 0.000 1.305 62 N HN 0.616 nan 8.380 nan 0.000 0.506 63 L N 1.397 122.521 121.223 -0.164 0.000 2.201 63 L HA -0.128 4.232 4.340 0.033 0.000 0.212 63 L C 2.029 178.902 176.870 0.005 0.000 1.105 63 L CA 0.704 55.516 54.840 -0.045 0.000 0.775 63 L CB -0.200 41.860 42.059 0.000 0.000 0.913 63 L HN 0.398 nan 8.230 nan 0.000 0.440 64 S N -0.322 115.413 115.700 0.058 0.000 2.368 64 S HA -0.173 4.317 4.470 0.033 0.000 0.224 64 S C 1.811 176.471 174.600 0.099 0.000 1.029 64 S CA 1.284 59.571 58.200 0.146 0.000 0.988 64 S CB -0.437 62.910 63.200 0.245 0.000 0.838 64 S HN 0.491 nan 8.310 nan 0.000 0.462 65 N N 1.048 119.811 118.700 0.106 0.000 2.120 65 N HA -0.145 4.615 4.740 0.033 0.000 0.188 65 N C 1.395 176.909 175.510 0.007 0.000 1.024 65 N CA 1.747 54.838 53.050 0.069 0.000 0.852 65 N CB -0.202 38.285 38.487 0.001 0.000 1.003 65 N HN 0.311 nan 8.380 nan 0.000 0.424 66 T N 1.889 116.429 114.554 -0.024 0.000 2.684 66 T HA -0.166 4.204 4.350 0.033 0.000 0.267 66 T C 1.993 176.654 174.700 -0.066 0.000 1.036 66 T CA 1.131 63.206 62.100 -0.041 0.000 1.148 66 T CB -0.357 68.484 68.868 -0.045 0.000 0.863 66 T HN 0.193 nan 8.240 nan 0.000 0.436 67 L N 0.298 121.459 121.223 -0.102 0.000 2.027 67 L HA 0.032 4.392 4.340 0.033 0.000 0.206 67 L C 2.244 179.033 176.870 -0.136 0.000 1.074 67 L CA 1.446 56.172 54.840 -0.190 0.000 0.745 67 L CB -0.341 41.489 42.059 -0.382 0.000 0.898 67 L HN 0.237 nan 8.230 nan 0.000 0.433 68 I N -0.857 119.669 120.570 -0.073 0.000 2.226 68 I HA -0.289 3.901 4.170 0.033 0.000 0.245 68 I C 2.576 178.683 176.117 -0.018 0.000 1.100 68 I CA 1.385 62.667 61.300 -0.029 0.000 1.374 68 I CB -0.395 37.623 38.000 0.030 0.000 1.057 68 I HN 0.169 nan 8.210 nan 0.000 0.413 69 E N 0.356 120.549 120.200 -0.012 0.000 2.077 69 E HA -0.278 4.092 4.350 0.033 0.000 0.193 69 E C 2.074 178.661 176.600 -0.022 0.000 0.989 69 E CA 1.387 57.782 56.400 -0.009 0.000 0.800 69 E CB -0.397 29.299 29.700 -0.006 0.000 0.746 69 E HN 0.494 nan 8.360 nan 0.000 0.452 70 K N -0.130 120.248 120.400 -0.038 0.000 2.026 70 K HA -0.166 4.174 4.320 0.033 0.000 0.208 70 K C 0.397 176.971 176.600 -0.044 0.000 1.048 70 K CA 1.595 57.856 56.287 -0.043 0.000 0.929 70 K CB 0.140 32.604 32.500 -0.060 0.000 0.713 70 K HN 0.174 nan 8.250 nan 0.000 0.439 71 E N 0.000 120.166 120.200 -0.057 0.000 2.725 71 E HA 0.000 4.370 4.350 0.033 0.000 0.291 71 E CA 0.000 56.369 56.400 -0.052 0.000 0.976 71 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 71 E HN 0.000 nan 8.360 nan 0.000 0.440