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 1jza_1_B DATA FIRST_RESID 1 DATA SEQUENCE KEGYLVNKST GcKYGcLKLG ENEGcDKEcK AKNQGGSYGY cYAFAcWcEG DATA SEQUENCE LPESTPTYPL PNKScS 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.543 176.600 -0.095 0.000 0.988 1 K CA 0.000 56.257 56.287 -0.050 0.000 0.838 1 K CB 0.000 32.463 32.500 -0.061 0.000 1.064 2 E N -0.212 119.903 120.200 -0.141 0.000 2.408 2 E HA 0.788 5.138 4.350 -0.000 0.000 0.275 2 E C -0.468 175.742 176.600 -0.651 0.000 0.935 2 E CA -1.159 55.041 56.400 -0.332 0.000 0.775 2 E CB 2.373 32.009 29.700 -0.107 0.000 1.277 2 E HN 1.014 nan 8.360 nan 0.000 0.455 3 G N 0.022 108.004 108.800 -1.365 0.000 2.317 3 G HA2 0.209 4.169 3.960 -0.000 0.000 0.293 3 G HA3 0.209 4.169 3.960 -0.000 0.000 0.293 3 G C -1.961 172.117 174.900 -1.370 0.000 1.287 3 G CA -1.035 43.102 45.100 -1.606 0.000 0.850 3 G HN 0.309 nan 8.290 nan 0.000 0.515 4 Y N 0.334 120.290 120.300 -0.574 0.000 2.319 4 Y HA 0.525 5.075 4.550 -0.000 0.000 0.328 4 Y C 1.356 177.147 175.900 -0.180 0.000 1.133 4 Y CA -0.415 57.559 58.100 -0.209 0.000 1.265 4 Y CB 0.940 39.435 38.460 0.057 0.000 1.218 4 Y HN 0.365 nan 8.280 nan 0.000 0.508 5 L N 3.592 124.791 121.223 -0.041 0.000 2.456 5 L HA 0.285 4.624 4.340 -0.000 0.000 0.272 5 L C -0.128 176.751 176.870 0.015 0.000 1.189 5 L CA -0.269 54.446 54.840 -0.208 0.000 0.846 5 L CB 0.594 42.266 42.059 -0.644 0.000 1.111 5 L HN 0.405 nan 8.230 nan 0.000 0.475 6 V N 4.565 124.537 119.914 0.096 0.000 2.656 6 V HA 0.299 4.418 4.120 -0.000 0.000 0.307 6 V C -0.252 176.059 176.094 0.361 0.000 1.051 6 V CA -0.768 61.699 62.300 0.278 0.000 0.893 6 V CB 1.997 33.972 31.823 0.254 0.000 0.999 6 V HN 0.820 nan 8.190 nan 0.000 0.426 7 N N 5.149 124.083 118.700 0.391 0.000 2.420 7 N HA 0.157 4.897 4.740 -0.000 0.000 0.262 7 N C 0.885 176.478 175.510 0.137 0.000 1.144 7 N CA -0.056 53.143 53.050 0.249 0.000 0.952 7 N CB 1.139 39.618 38.487 -0.013 0.000 1.081 7 N HN 0.722 nan 8.380 nan 0.000 0.480 8 K N 1.630 122.100 120.400 0.117 0.000 2.360 8 K HA -0.065 4.255 4.320 -0.000 0.000 0.201 8 K C 1.298 177.924 176.600 0.043 0.000 1.046 8 K CA 1.018 57.346 56.287 0.069 0.000 0.940 8 K CB 0.234 32.767 32.500 0.055 0.000 0.748 8 K HN 0.431 nan 8.250 nan 0.000 0.465 9 S N -0.234 115.485 115.700 0.033 0.000 2.456 9 S HA -0.049 4.421 4.470 -0.000 0.000 0.224 9 S C 1.973 176.580 174.600 0.013 0.000 1.035 9 S CA 1.209 59.418 58.200 0.015 0.000 0.940 9 S CB 0.331 63.532 63.200 0.002 0.000 0.799 9 S HN 0.512 nan 8.310 nan 0.000 0.508 10 T N -2.243 112.321 114.554 0.015 0.000 2.990 10 T HA 0.427 4.777 4.350 -0.000 0.000 0.249 10 T C 1.561 176.289 174.700 0.046 0.000 1.039 10 T CA 0.878 62.988 62.100 0.016 0.000 1.036 10 T CB 0.232 69.097 68.868 -0.005 0.000 0.994 10 T HN 0.516 nan 8.240 nan 0.000 0.489 11 G N 0.757 109.601 108.800 0.074 0.000 2.159 11 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.256 11 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.256 11 G C 0.209 175.234 174.900 0.207 0.000 0.977 11 G CA -0.066 45.106 45.100 0.120 0.000 0.652 11 G HN 0.774 nan 8.290 nan 0.000 0.531 12 c N 0.794 119.474 118.600 0.134 0.000 2.351 12 c HA 0.673 5.243 4.570 -0.000 0.000 0.359 12 c C 1.140 175.280 174.090 0.084 0.000 1.193 12 c CA -0.860 55.521 56.329 0.087 0.000 2.270 12 c CB 1.271 43.783 42.510 0.002 0.000 2.369 12 c HN 0.512 nan 8.230 nan 0.000 0.553 13 K N 0.297 120.665 120.400 -0.053 0.000 2.149 13 K HA 0.255 4.575 4.320 -0.000 0.000 0.245 13 K C -1.252 175.425 176.600 0.127 0.000 1.024 13 K CA -0.071 56.210 56.287 -0.010 0.000 0.899 13 K CB 0.269 32.560 32.500 -0.348 0.000 1.038 13 K HN 0.509 nan 8.250 nan 0.000 0.496 14 Y N 0.223 120.485 120.300 -0.064 0.000 2.367 14 Y HA 0.233 4.782 4.550 -0.000 0.000 0.342 14 Y C 0.919 176.804 175.900 -0.025 0.000 0.979 14 Y CA -0.731 57.352 58.100 -0.028 0.000 1.161 14 Y CB 0.942 39.401 38.460 -0.001 0.000 1.155 14 Y HN 0.653 nan 8.280 nan 0.000 0.503 15 G N 1.625 110.476 108.800 0.086 0.000 2.606 15 G HA2 0.436 4.396 3.960 -0.000 0.000 0.252 15 G HA3 0.436 4.396 3.960 -0.000 0.000 0.252 15 G C -0.848 174.120 174.900 0.112 0.000 1.206 15 G CA -0.268 44.875 45.100 0.071 0.000 0.861 15 G HN 0.960 nan 8.290 nan 0.000 0.561 16 c N 1.128 119.816 118.600 0.146 0.000 3.046 16 c HA 0.516 5.085 4.570 -0.000 0.000 0.388 16 c C 0.583 174.826 174.090 0.256 0.000 1.041 16 c CA -0.876 55.550 56.329 0.160 0.000 1.241 16 c CB 0.643 43.238 42.510 0.143 0.000 1.638 16 c HN 0.679 nan 8.230 nan 0.000 0.539 17 L N 2.178 123.525 121.223 0.207 0.000 2.189 17 L HA 0.373 4.712 4.340 -0.000 0.000 0.199 17 L C 1.347 178.367 176.870 0.251 0.000 1.074 17 L CA 1.545 56.546 54.840 0.268 0.000 0.783 17 L CB -0.363 41.778 42.059 0.136 0.000 0.955 17 L HN 0.833 nan 8.230 nan 0.000 0.460 18 K N 1.218 121.704 120.400 0.144 0.000 2.402 18 K HA 0.179 4.499 4.320 -0.000 0.000 0.285 18 K C -0.613 176.027 176.600 0.067 0.000 1.054 18 K CA -0.091 56.256 56.287 0.100 0.000 1.001 18 K CB 0.064 32.611 32.500 0.077 0.000 0.946 18 K HN 0.253 nan 8.250 nan 0.000 0.473 19 L N 3.722 124.958 121.223 0.020 0.000 2.456 19 L HA 0.326 4.665 4.340 -0.000 0.000 0.257 19 L C 1.323 178.208 176.870 0.025 0.000 1.162 19 L CA 0.394 55.212 54.840 -0.036 0.000 0.808 19 L CB 0.492 42.468 42.059 -0.137 0.000 1.136 19 L HN 1.089 nan 8.230 nan 0.000 0.466 20 G N 0.836 109.670 108.800 0.056 0.000 2.547 20 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.271 20 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.271 20 G C -0.050 174.914 174.900 0.106 0.000 1.209 20 G CA 0.125 45.256 45.100 0.053 0.000 0.959 20 G HN 0.787 nan 8.290 nan 0.000 0.563 21 E N 1.264 121.510 120.200 0.076 0.000 2.585 21 E HA 0.156 4.506 4.350 -0.000 0.000 0.252 21 E C -0.189 176.471 176.600 0.101 0.000 0.981 21 E CA 0.298 56.767 56.400 0.115 0.000 0.943 21 E CB -0.022 29.739 29.700 0.101 0.000 0.923 21 E HN 0.491 nan 8.360 nan 0.000 0.486 22 N N 4.132 122.891 118.700 0.100 0.000 2.594 22 N HA 0.029 4.769 4.740 -0.000 0.000 0.280 22 N C -0.584 174.952 175.510 0.043 0.000 1.156 22 N CA -0.250 52.844 53.050 0.074 0.000 0.831 22 N CB 1.153 39.692 38.487 0.086 0.000 1.379 22 N HN 0.364 nan 8.380 nan 0.000 0.536 23 E N 1.060 121.289 120.200 0.048 0.000 2.331 23 E HA -0.026 4.324 4.350 -0.000 0.000 0.199 23 E C 1.704 178.321 176.600 0.027 0.000 1.008 23 E CA 1.169 57.592 56.400 0.039 0.000 0.843 23 E CB 0.033 29.761 29.700 0.047 0.000 0.761 23 E HN 0.716 nan 8.360 nan 0.000 0.507 24 G N 0.104 108.925 108.800 0.035 0.000 2.394 24 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.214 24 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.214 24 G C 1.608 176.524 174.900 0.027 0.000 1.176 24 G CA 0.797 45.921 45.100 0.040 0.000 0.786 24 G HN 0.396 nan 8.290 nan 0.000 0.533 25 c N 0.165 118.771 118.600 0.010 0.000 2.457 25 c HA 0.064 4.633 4.570 -0.000 0.000 0.278 25 c C 2.502 176.536 174.090 -0.093 0.000 1.309 25 c CA 0.640 56.948 56.329 -0.034 0.000 1.735 25 c CB -0.468 42.020 42.510 -0.037 0.000 1.992 25 c HN 0.577 nan 8.230 nan 0.000 0.493 26 D N 0.872 121.210 120.400 -0.105 0.000 2.123 26 D HA -0.180 4.460 4.640 -0.000 0.000 0.196 26 D C 2.252 178.516 176.300 -0.060 0.000 0.992 26 D CA 1.382 55.298 54.000 -0.139 0.000 0.833 26 D CB -0.188 40.548 40.800 -0.107 0.000 0.954 26 D HN 0.431 nan 8.370 nan 0.000 0.455 27 K N -0.053 120.334 120.400 -0.023 0.000 2.001 27 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 27 K C 1.975 178.566 176.600 -0.015 0.000 1.048 27 K CA 1.103 57.388 56.287 -0.003 0.000 0.932 27 K CB 0.062 32.572 32.500 0.017 0.000 0.715 27 K HN 0.053 nan 8.250 nan 0.000 0.437 28 E N 0.486 120.673 120.200 -0.022 0.000 2.110 28 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 28 E C 2.163 178.696 176.600 -0.112 0.000 0.988 28 E CA 1.045 57.419 56.400 -0.044 0.000 0.804 28 E CB -0.474 29.203 29.700 -0.038 0.000 0.745 28 E HN 0.413 nan 8.360 nan 0.000 0.458 29 c N 0.737 119.260 118.600 -0.129 0.000 2.435 29 c HA -0.039 4.531 4.570 -0.000 0.000 0.279 29 c C 2.356 176.393 174.090 -0.089 0.000 1.321 29 c CA 0.414 56.655 56.329 -0.147 0.000 1.752 29 c CB -0.528 41.881 42.510 -0.168 0.000 1.959 29 c HN 0.369 nan 8.230 nan 0.000 0.500 30 K N 1.026 121.394 120.400 -0.052 0.000 2.400 30 K HA 0.207 4.527 4.320 -0.000 0.000 0.194 30 K C 0.877 177.468 176.600 -0.015 0.000 1.033 30 K CA 0.027 56.303 56.287 -0.019 0.000 1.021 30 K CB -0.011 32.494 32.500 0.008 0.000 0.808 30 K HN 0.415 nan 8.250 nan 0.000 0.505 31 A N 2.062 124.870 122.820 -0.021 0.000 2.565 31 A HA -0.100 4.220 4.320 -0.000 0.000 0.237 31 A C 1.117 178.694 177.584 -0.011 0.000 1.053 31 A CA 0.288 52.320 52.037 -0.009 0.000 0.755 31 A CB 0.242 19.240 19.000 -0.004 0.000 0.980 31 A HN 0.204 nan 8.150 nan 0.000 0.506 32 K N 1.493 121.892 120.400 -0.002 0.000 2.218 32 K HA -0.205 4.115 4.320 -0.000 0.000 0.205 32 K C 1.479 178.075 176.600 -0.006 0.000 1.046 32 K CA 1.824 58.110 56.287 -0.003 0.000 0.933 32 K CB -0.121 32.381 32.500 0.002 0.000 0.728 32 K HN 0.950 nan 8.250 nan 0.000 0.454 33 N N -0.223 118.475 118.700 -0.004 0.000 2.457 33 N HA -0.142 4.597 4.740 -0.000 0.000 0.180 33 N C 1.196 176.696 175.510 -0.017 0.000 1.050 33 N CA 0.819 53.867 53.050 -0.004 0.000 0.906 33 N CB 0.100 38.592 38.487 0.009 0.000 0.968 33 N HN 0.236 nan 8.380 nan 0.000 0.445 34 Q N 0.098 119.879 119.800 -0.032 0.000 2.287 34 Q HA 0.152 4.492 4.340 -0.000 0.000 0.201 34 Q C 0.937 176.906 176.000 -0.053 0.000 0.946 34 Q CA 1.130 56.897 55.803 -0.058 0.000 0.868 34 Q CB -0.272 28.410 28.738 -0.094 0.000 0.967 34 Q HN 0.544 nan 8.270 nan 0.000 0.516 35 G N 1.410 110.186 108.800 -0.040 0.000 2.225 35 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.264 35 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.264 35 G C 0.368 175.248 174.900 -0.034 0.000 1.060 35 G CA 0.234 45.316 45.100 -0.029 0.000 0.833 35 G HN 0.515 nan 8.290 nan 0.000 0.498 36 G N -1.021 107.753 108.800 -0.043 0.000 2.502 36 G HA2 0.687 4.647 3.960 -0.000 0.000 0.305 36 G HA3 0.687 4.647 3.960 -0.000 0.000 0.305 36 G C 1.069 175.971 174.900 0.004 0.000 1.190 36 G CA 0.687 45.764 45.100 -0.039 0.000 0.933 36 G HN 1.249 nan 8.290 nan 0.000 0.503 37 S N -1.548 114.176 115.700 0.041 0.000 2.497 37 S HA 0.265 4.735 4.470 -0.000 0.000 0.221 37 S C 0.030 174.750 174.600 0.201 0.000 1.037 37 S CA 0.172 58.427 58.200 0.092 0.000 0.920 37 S CB 0.057 63.307 63.200 0.085 0.000 0.800 37 S HN 0.754 nan 8.310 nan 0.000 0.505 38 Y N -0.138 120.180 120.300 0.029 0.000 2.565 38 Y HA 0.562 5.112 4.550 -0.000 0.000 0.330 38 Y C -0.703 175.245 175.900 0.080 0.000 1.150 38 Y CA -0.528 57.614 58.100 0.070 0.000 1.055 38 Y CB 1.015 39.538 38.460 0.105 0.000 1.337 38 Y HN 0.238 nan 8.280 nan 0.000 0.457 39 G N 3.086 111.478 108.800 -0.680 0.000 2.659 39 G HA2 0.624 4.584 3.960 -0.000 0.000 0.296 39 G HA3 0.624 4.584 3.960 -0.000 0.000 0.296 39 G C -2.421 172.187 174.900 -0.488 0.000 1.369 39 G CA -0.691 44.117 45.100 -0.486 0.000 0.937 39 G HN 0.984 nan 8.290 nan 0.000 0.485 40 Y N -1.739 118.436 120.300 -0.208 0.000 2.624 40 Y HA 0.647 5.197 4.550 -0.000 0.000 0.334 40 Y C -0.460 175.486 175.900 0.076 0.000 1.155 40 Y CA -1.900 56.147 58.100 -0.090 0.000 1.046 40 Y CB 0.731 39.158 38.460 -0.055 0.000 1.316 40 Y HN 0.693 nan 8.280 nan 0.000 0.457 41 c N 3.756 122.492 118.600 0.226 0.000 2.514 41 c HA 0.635 5.204 4.570 -0.000 0.000 0.392 41 c C -0.828 173.437 174.090 0.290 0.000 1.294 41 c CA -0.144 56.300 56.329 0.192 0.000 1.957 41 c CB -1.311 41.270 42.510 0.119 0.000 2.541 41 c HN 0.836 nan 8.230 nan 0.000 0.569 42 Y N 5.249 125.622 120.300 0.122 0.000 2.332 42 Y HA 0.537 5.087 4.550 -0.000 0.000 0.325 42 Y C 0.157 176.100 175.900 0.072 0.000 1.054 42 Y CA 0.056 58.198 58.100 0.071 0.000 1.119 42 Y CB 0.999 39.490 38.460 0.051 0.000 1.168 42 Y HN 1.474 nan 8.280 nan 0.000 0.439 43 A N 4.886 127.284 122.820 -0.705 0.000 2.869 43 A HA -0.234 4.086 4.320 -0.000 0.000 0.280 43 A C 0.264 177.700 177.584 -0.247 0.000 1.458 43 A CA 1.106 52.769 52.037 -0.624 0.000 0.776 43 A CB -2.865 15.698 19.000 -0.729 0.000 1.028 43 A HN 1.577 nan 8.150 nan 0.000 0.547 44 F N -4.601 115.305 119.950 -0.072 0.000 3.074 44 F HA -0.028 4.499 4.527 -0.000 0.000 0.287 44 F C 0.752 176.527 175.800 -0.042 0.000 0.932 44 F CA 1.710 59.687 58.000 -0.038 0.000 0.995 44 F CB -1.730 37.233 39.000 -0.062 0.000 0.966 44 F HN 1.985 nan 8.300 nan 0.000 0.721 45 A N -1.206 121.681 122.820 0.113 0.000 2.540 45 A HA 0.659 4.979 4.320 -0.000 0.000 0.297 45 A C -0.448 177.314 177.584 0.295 0.000 1.056 45 A CA -0.661 51.429 52.037 0.089 0.000 0.700 45 A CB 0.606 19.432 19.000 -0.291 0.000 1.280 45 A HN 0.292 nan 8.150 nan 0.000 0.398 46 c N 3.233 121.968 118.600 0.226 0.000 2.651 46 c HA 0.283 4.853 4.570 -0.000 0.000 0.410 46 c C 0.221 174.450 174.090 0.231 0.000 1.372 46 c CA 0.032 56.461 56.329 0.166 0.000 1.707 46 c CB -1.125 41.403 42.510 0.029 0.000 2.501 46 c HN 0.666 nan 8.230 nan 0.000 0.598 47 W N 3.784 124.970 121.300 -0.189 0.000 2.520 47 W HA 0.567 5.227 4.660 -0.000 0.000 0.323 47 W C -1.086 175.136 176.519 -0.495 0.000 1.062 47 W CA -0.589 56.508 57.345 -0.414 0.000 1.215 47 W CB 1.648 30.665 29.460 -0.737 0.000 1.340 47 W HN 0.544 nan 8.180 nan 0.000 0.516 48 c N 4.996 123.167 118.600 -0.716 0.000 2.441 48 c HA 0.415 4.985 4.570 -0.000 0.000 0.318 48 c C 0.034 173.874 174.090 -0.417 0.000 1.222 48 c CA -0.579 55.482 56.329 -0.447 0.000 1.474 48 c CB 1.157 43.455 42.510 -0.354 0.000 2.125 48 c HN 0.662 nan 8.230 nan 0.000 0.479 49 E N 0.839 120.976 120.200 -0.105 0.000 2.235 49 E HA 0.611 4.960 4.350 -0.000 0.000 0.265 49 E C 0.601 177.208 176.600 0.010 0.000 0.940 49 E CA -0.176 56.233 56.400 0.015 0.000 0.819 49 E CB 1.257 31.095 29.700 0.229 0.000 1.206 49 E HN 1.134 nan 8.360 nan 0.000 0.409 50 G N 1.251 110.057 108.800 0.010 0.000 2.160 50 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.251 50 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.251 50 G C -0.075 174.809 174.900 -0.027 0.000 1.008 50 G CA 0.248 45.352 45.100 0.006 0.000 0.724 50 G HN 0.388 nan 8.290 nan 0.000 0.514 51 L N 1.774 122.958 121.223 -0.066 0.000 2.380 51 L HA 0.358 4.697 4.340 -0.000 0.000 0.273 51 L C -1.038 175.797 176.870 -0.059 0.000 1.138 51 L CA -1.854 52.937 54.840 -0.080 0.000 0.832 51 L CB 0.847 42.827 42.059 -0.131 0.000 1.124 51 L HN 0.036 nan 8.230 nan 0.000 0.454 52 P HA 0.070 nan 4.420 nan 0.000 0.274 52 P C -0.081 177.194 177.300 -0.040 0.000 1.237 52 P CA -0.413 62.666 63.100 -0.035 0.000 0.793 52 P CB 0.919 32.602 31.700 -0.028 0.000 0.977 53 E N 0.838 121.019 120.200 -0.032 0.000 2.130 53 E HA -0.143 4.207 4.350 -0.000 0.000 0.196 53 E C 1.861 178.443 176.600 -0.031 0.000 0.998 53 E CA 1.797 58.178 56.400 -0.031 0.000 0.806 53 E CB -0.860 28.827 29.700 -0.022 0.000 0.738 53 E HN 0.563 nan 8.360 nan 0.000 0.459 54 S N -0.041 115.642 115.700 -0.027 0.000 2.447 54 S HA -0.055 4.415 4.470 -0.000 0.000 0.233 54 S C 1.176 175.759 174.600 -0.028 0.000 1.006 54 S CA 0.584 58.770 58.200 -0.024 0.000 0.957 54 S CB -0.340 62.849 63.200 -0.019 0.000 0.773 54 S HN -0.003 nan 8.310 nan 0.000 0.507 55 T N 5.513 120.044 114.554 -0.038 0.000 2.729 55 T HA 0.386 4.736 4.350 -0.000 0.000 0.296 55 T C -2.380 172.288 174.700 -0.052 0.000 0.928 55 T CA -1.316 60.756 62.100 -0.046 0.000 1.045 55 T CB 1.198 70.030 68.868 -0.061 0.000 0.902 55 T HN 0.282 nan 8.240 nan 0.000 0.500 56 P HA 0.204 nan 4.420 nan 0.000 0.272 56 P C -0.307 176.965 177.300 -0.046 0.000 1.223 56 P CA -0.314 62.764 63.100 -0.036 0.000 0.784 56 P CB 0.615 32.305 31.700 -0.016 0.000 0.923 57 T N -1.408 113.120 114.554 -0.043 0.000 2.907 57 T HA 0.323 4.673 4.350 -0.000 0.000 0.290 57 T C -0.570 174.159 174.700 0.048 0.000 1.066 57 T CA -0.806 61.274 62.100 -0.032 0.000 1.012 57 T CB 0.653 69.456 68.868 -0.109 0.000 1.184 57 T HN 0.306 nan 8.240 nan 0.000 0.522 58 Y N 3.608 123.925 120.300 0.028 0.000 2.620 58 Y HA 0.407 4.956 4.550 -0.000 0.000 0.330 58 Y C -2.049 173.898 175.900 0.078 0.000 1.186 58 Y CA -1.107 57.041 58.100 0.080 0.000 1.467 58 Y CB 0.457 39.009 38.460 0.153 0.000 1.262 58 Y HN 0.543 nan 8.280 nan 0.000 0.550 59 P HA 0.345 nan 4.420 nan 0.000 0.287 59 P C -1.479 175.645 177.300 -0.294 0.000 1.292 59 P CA -0.711 61.885 63.100 -0.841 0.000 0.879 59 P CB 1.941 33.034 31.700 -1.012 0.000 1.214 60 L N 2.663 123.776 121.223 -0.183 0.000 2.290 60 L HA 0.213 4.553 4.340 -0.000 0.000 0.284 60 L C -0.725 176.094 176.870 -0.086 0.000 1.078 60 L CA -1.659 53.133 54.840 -0.081 0.000 0.815 60 L CB 1.084 43.130 42.059 -0.022 0.000 1.162 60 L HN 0.326 nan 8.230 nan 0.000 0.435 61 P HA -0.167 nan 4.420 nan 0.000 0.222 61 P C 0.178 177.455 177.300 -0.037 0.000 1.142 61 P CA 1.360 64.428 63.100 -0.052 0.000 0.788 61 P CB 0.154 31.831 31.700 -0.038 0.000 0.767 62 N N -1.985 116.697 118.700 -0.030 0.000 2.232 62 N HA 0.142 4.882 4.740 -0.000 0.000 0.240 62 N C -0.347 175.156 175.510 -0.011 0.000 1.307 62 N CA -0.260 52.779 53.050 -0.018 0.000 0.859 62 N CB 0.295 38.775 38.487 -0.012 0.000 1.260 62 N HN -0.101 nan 8.380 nan 0.000 0.501 63 K N 0.590 120.982 120.400 -0.013 0.000 2.705 63 K HA 0.353 4.673 4.320 -0.000 0.000 0.238 63 K C -1.242 175.362 176.600 0.008 0.000 0.996 63 K CA -0.236 56.053 56.287 0.003 0.000 1.007 63 K CB 1.164 33.672 32.500 0.013 0.000 1.206 63 K HN 0.049 nan 8.250 nan 0.000 0.488 64 S N 1.576 117.284 115.700 0.013 0.000 2.632 64 S HA 0.432 4.902 4.470 -0.000 0.000 0.271 64 S C -0.192 174.448 174.600 0.066 0.000 1.260 64 S CA -0.413 57.804 58.200 0.029 0.000 1.010 64 S CB 0.867 64.078 63.200 0.019 0.000 0.965 64 S HN 0.763 nan 8.310 nan 0.000 0.534 65 c N 3.085 121.753 118.600 0.113 0.000 3.607 65 c HA 0.665 5.235 4.570 -0.000 0.000 0.304 65 c C -0.064 174.100 174.090 0.123 0.000 2.634 65 c CA -0.018 56.382 56.329 0.118 0.000 1.594 65 c CB -1.354 41.251 42.510 0.160 0.000 3.304 65 c HN 0.785 nan 8.230 nan 0.000 0.392 66 S N 0.000 115.764 115.700 0.106 0.000 2.498 66 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 66 S CA 0.000 58.257 58.200 0.095 0.000 1.107 66 S CB 0.000 63.294 63.200 0.157 0.000 0.593 66 S HN 0.000 nan 8.310 nan 0.000 0.517