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 2zdj_1_A DATA FIRST_RESID 2 DATA SEQUENCE KXRKLVKDFG DDYTLIQDSQ EVKAILEYIG SEEEPHALFV KVGDGDYEEV DATA SEQUENCE WGIDSFVPYN FLEAYRLK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.711 176.600 0.185 0.000 0.988 2 K CA 0.000 56.375 56.287 0.147 0.000 0.838 2 K CB 0.000 32.607 32.500 0.179 0.000 1.064 5 K N 3.643 124.112 120.400 0.116 0.000 2.543 5 K HA 0.432 4.763 4.320 0.018 0.000 0.255 5 K C -1.230 175.190 176.600 -0.300 0.000 0.934 5 K CA -0.695 55.407 56.287 -0.307 0.000 0.810 5 K CB 1.365 33.286 32.500 -0.965 0.000 1.315 5 K HN 0.474 nan 8.250 nan 0.000 0.433 6 L N 4.595 125.644 121.223 -0.290 0.000 2.455 6 L HA 0.056 4.407 4.340 0.018 0.000 0.272 6 L C 1.686 178.378 176.870 -0.296 0.000 1.174 6 L CA -0.463 54.264 54.840 -0.188 0.000 0.869 6 L CB 0.922 42.904 42.059 -0.128 0.000 1.130 6 L HN 0.607 nan 8.230 nan 0.000 0.474 7 V N 3.525 123.362 119.914 -0.129 0.000 2.250 7 V HA -0.358 3.773 4.120 0.018 0.000 0.250 7 V C 2.464 178.447 176.094 -0.184 0.000 1.060 7 V CA 2.598 64.816 62.300 -0.136 0.000 1.030 7 V CB -0.757 31.004 31.823 -0.104 0.000 0.643 7 V HN 1.041 nan 8.190 nan 0.000 0.445 8 K N 0.082 120.397 120.400 -0.142 0.000 2.293 8 K HA -0.261 4.070 4.320 0.018 0.000 0.204 8 K C 1.214 177.705 176.600 -0.183 0.000 1.045 8 K CA 2.272 58.487 56.287 -0.119 0.000 0.933 8 K CB -0.422 32.039 32.500 -0.065 0.000 0.736 8 K HN 0.431 nan 8.250 nan 0.000 0.463 9 D N -0.069 120.138 120.400 -0.322 0.000 2.340 9 D HA 0.043 4.695 4.640 0.018 0.000 0.220 9 D C -0.602 175.349 176.300 -0.582 0.000 1.039 9 D CA 0.244 53.996 54.000 -0.413 0.000 0.866 9 D CB -0.042 40.486 40.800 -0.452 0.000 0.913 9 D HN 0.127 nan 8.370 nan 0.000 0.523 10 F N 1.356 120.983 119.950 -0.537 0.000 2.404 10 F HA 0.348 4.889 4.527 0.024 0.000 0.359 10 F C 1.563 177.225 175.800 -0.231 0.000 1.134 10 F CA -0.569 57.031 58.000 -0.666 0.000 1.160 10 F CB 0.923 39.257 39.000 -1.109 0.000 1.186 10 F HN -0.224 nan 8.300 nan 0.000 0.526 11 G N 2.278 111.160 108.800 0.138 0.000 2.516 11 G HA2 0.039 4.011 3.960 0.018 0.000 0.276 11 G HA3 0.039 4.011 3.960 0.018 0.000 0.276 11 G C 0.356 175.393 174.900 0.228 0.000 1.390 11 G CA -0.474 44.719 45.100 0.154 0.000 1.050 11 G HN 0.574 nan 8.290 nan 0.000 0.519 12 D N -0.175 120.305 120.400 0.132 0.000 2.351 12 D HA -0.053 4.598 4.640 0.018 0.000 0.216 12 D C 1.708 178.063 176.300 0.092 0.000 0.968 12 D CA 1.209 55.270 54.000 0.103 0.000 0.899 12 D CB 0.183 41.015 40.800 0.053 0.000 0.907 12 D HN 0.460 nan 8.370 nan 0.000 0.514 13 D N -0.704 119.746 120.400 0.082 0.000 2.363 13 D HA -0.138 4.513 4.640 0.018 0.000 0.226 13 D C -0.090 176.119 176.300 -0.152 0.000 1.020 13 D CA 0.179 54.145 54.000 -0.058 0.000 0.892 13 D CB -0.361 40.357 40.800 -0.137 0.000 0.900 13 D HN 0.247 nan 8.370 nan 0.000 0.531 14 Y N -0.100 120.264 120.300 0.106 0.000 2.487 14 Y HA 0.499 5.058 4.550 0.015 0.000 0.337 14 Y C 0.508 176.476 175.900 0.114 0.000 1.076 14 Y CA -0.777 57.408 58.100 0.142 0.000 1.115 14 Y CB 2.292 40.872 38.460 0.201 0.000 1.235 14 Y HN -0.345 nan 8.280 nan 0.000 0.468 15 T N 3.256 117.967 114.554 0.262 0.000 2.861 15 T HA 0.365 4.726 4.350 0.018 0.000 0.287 15 T C -1.369 173.331 174.700 0.001 0.000 1.003 15 T CA -0.629 61.540 62.100 0.114 0.000 0.977 15 T CB 1.228 70.131 68.868 0.059 0.000 0.996 15 T HN 0.393 nan 8.240 nan 0.000 0.448 16 L N 4.608 125.739 121.223 -0.154 0.000 2.331 16 L HA 0.553 4.904 4.340 0.018 0.000 0.278 16 L C -1.046 175.631 176.870 -0.321 0.000 1.106 16 L CA -0.166 54.391 54.840 -0.471 0.000 0.824 16 L CB 0.175 41.911 42.059 -0.539 0.000 1.142 16 L HN 0.483 nan 8.230 nan 0.000 0.443 17 I N 5.453 125.808 120.570 -0.359 0.000 2.418 17 I HA 0.303 4.484 4.170 0.018 0.000 0.287 17 I C 0.283 176.237 176.117 -0.272 0.000 1.008 17 I CA -0.024 61.144 61.300 -0.220 0.000 1.104 17 I CB 1.528 39.453 38.000 -0.124 0.000 1.264 17 I HN 0.789 nan 8.210 nan 0.000 0.438 18 Q N 1.689 121.349 119.800 -0.233 0.000 2.322 18 Q HA 0.054 4.405 4.340 0.018 0.000 0.250 18 Q C -0.040 175.987 176.000 0.045 0.000 0.853 18 Q CA -0.153 55.488 55.803 -0.269 0.000 0.951 18 Q CB 0.922 29.310 28.738 -0.585 0.000 1.114 18 Q HN 0.663 nan 8.270 nan 0.000 0.523 19 D N 0.677 121.097 120.400 0.035 0.000 2.426 19 D HA -0.062 4.590 4.640 0.018 0.000 0.261 19 D C 1.037 177.392 176.300 0.091 0.000 1.245 19 D CA 0.293 54.343 54.000 0.084 0.000 0.917 19 D CB 0.869 41.690 40.800 0.035 0.000 1.123 19 D HN -0.028 nan 8.370 nan 0.000 0.508 20 S N 3.131 118.908 115.700 0.129 0.000 2.381 20 S HA -0.295 4.186 4.470 0.018 0.000 0.230 20 S C 1.738 176.374 174.600 0.060 0.000 1.052 20 S CA 1.454 59.717 58.200 0.103 0.000 1.068 20 S CB -0.180 63.060 63.200 0.067 0.000 0.918 20 S HN 0.626 nan 8.310 nan 0.000 0.448 21 Q N 0.361 120.185 119.800 0.039 0.000 2.167 21 Q HA -0.024 4.328 4.340 0.018 0.000 0.202 21 Q C 2.120 178.128 176.000 0.013 0.000 0.970 21 Q CA 1.327 57.143 55.803 0.023 0.000 0.855 21 Q CB -0.461 28.286 28.738 0.016 0.000 0.911 21 Q HN 0.801 nan 8.270 nan 0.000 0.438 22 E N 0.091 120.297 120.200 0.010 0.000 2.216 22 E HA -0.075 4.286 4.350 0.018 0.000 0.192 22 E C 1.920 178.506 176.600 -0.025 0.000 0.988 22 E CA 0.345 56.740 56.400 -0.008 0.000 0.834 22 E CB 0.395 30.092 29.700 -0.005 0.000 0.772 22 E HN 0.052 nan 8.360 nan 0.000 0.479 23 V N 1.472 121.383 119.914 -0.006 0.000 2.307 23 V HA -0.242 3.889 4.120 0.018 0.000 0.245 23 V C 2.459 178.548 176.094 -0.009 0.000 1.045 23 V CA 2.044 64.336 62.300 -0.014 0.000 1.024 23 V CB -0.457 31.380 31.823 0.022 0.000 0.651 23 V HN 0.243 nan 8.190 nan 0.000 0.449 24 K N 0.235 120.642 120.400 0.012 0.000 2.032 24 K HA -0.205 4.126 4.320 0.018 0.000 0.209 24 K C 2.191 178.794 176.600 0.004 0.000 1.048 24 K CA 1.668 57.964 56.287 0.015 0.000 0.927 24 K CB -0.366 32.148 32.500 0.024 0.000 0.712 24 K HN 0.420 nan 8.250 nan 0.000 0.441 25 A N 1.561 124.376 122.820 -0.007 0.000 1.877 25 A HA -0.163 4.168 4.320 0.018 0.000 0.216 25 A C 2.032 179.604 177.584 -0.020 0.000 1.186 25 A CA 1.552 53.581 52.037 -0.012 0.000 0.620 25 A CB -0.568 18.415 19.000 -0.029 0.000 0.822 25 A HN 0.298 nan 8.150 nan 0.000 0.443 26 I N 0.129 120.652 120.570 -0.079 0.000 2.127 26 I HA -0.257 3.924 4.170 0.018 0.000 0.241 26 I C 2.548 178.651 176.117 -0.023 0.000 1.075 26 I CA 1.346 62.564 61.300 -0.136 0.000 1.334 26 I CB -1.649 36.200 38.000 -0.251 0.000 1.040 26 I HN 0.297 nan 8.210 nan 0.000 0.405 27 L N 0.355 121.565 121.223 -0.022 0.000 2.043 27 L HA -0.235 4.116 4.340 0.018 0.000 0.212 27 L C 2.573 179.451 176.870 0.014 0.000 1.075 27 L CA 1.538 56.377 54.840 -0.003 0.000 0.752 27 L CB -0.641 41.420 42.059 0.004 0.000 0.891 27 L HN 0.324 nan 8.230 nan 0.000 0.432 28 E N -1.005 119.213 120.200 0.031 0.000 2.106 28 E HA -0.243 4.118 4.350 0.018 0.000 0.192 28 E C 2.046 178.685 176.600 0.067 0.000 0.984 28 E CA 1.120 57.544 56.400 0.039 0.000 0.806 28 E CB -0.191 29.535 29.700 0.043 0.000 0.750 28 E HN 0.416 nan 8.360 nan 0.000 0.458 29 Y N 2.168 122.437 120.300 -0.051 0.000 2.097 29 Y HA -0.209 4.336 4.550 -0.008 0.000 0.282 29 Y C 2.097 177.974 175.900 -0.039 0.000 1.152 29 Y CA 1.814 59.886 58.100 -0.046 0.000 1.136 29 Y CB -0.257 38.154 38.460 -0.081 0.000 0.975 29 Y HN 0.049 nan 8.280 nan 0.000 0.498 30 I N -2.429 118.076 120.570 -0.108 0.000 3.564 30 I HA 0.299 4.480 4.170 0.018 0.000 0.294 30 I C 1.525 177.570 176.117 -0.119 0.000 1.289 30 I CA 0.809 61.996 61.300 -0.187 0.000 1.325 30 I CB -0.707 37.236 38.000 -0.095 0.000 1.039 30 I HN 0.322 nan 8.210 nan 0.000 0.474 31 G N 1.870 110.626 108.800 -0.074 0.000 2.176 31 G HA2 -0.297 3.674 3.960 0.018 0.000 0.252 31 G HA3 -0.297 3.674 3.960 0.018 0.000 0.252 31 G C 0.220 175.101 174.900 -0.031 0.000 1.024 31 G CA 0.483 45.553 45.100 -0.049 0.000 0.755 31 G HN 0.657 nan 8.290 nan 0.000 0.507 32 S N -0.598 115.090 115.700 -0.020 0.000 2.554 32 S HA 0.564 5.045 4.470 0.018 0.000 0.278 32 S C 1.262 175.865 174.600 0.003 0.000 1.242 32 S CA -0.052 58.145 58.200 -0.005 0.000 1.051 32 S CB 0.879 64.083 63.200 0.008 0.000 0.986 32 S HN 0.255 nan 8.310 nan 0.000 0.502 33 E N 2.075 122.277 120.200 0.004 0.000 2.474 33 E HA 0.138 4.499 4.350 0.018 0.000 0.195 33 E C -0.032 176.574 176.600 0.010 0.000 1.039 33 E CA 0.028 56.431 56.400 0.004 0.000 0.881 33 E CB 0.021 29.719 29.700 -0.003 0.000 0.970 33 E HN 0.617 nan 8.360 nan 0.000 0.486 34 E N 1.447 121.662 120.200 0.026 0.000 2.408 34 E HA 0.047 4.409 4.350 0.018 0.000 0.259 34 E C 0.026 176.653 176.600 0.045 0.000 1.110 34 E CA 0.327 56.755 56.400 0.047 0.000 0.929 34 E CB 0.535 30.315 29.700 0.133 0.000 0.971 34 E HN 0.154 nan 8.360 nan 0.000 0.438 35 E N 1.712 121.930 120.200 0.030 0.000 3.896 35 E HA 0.201 4.562 4.350 0.018 0.000 0.217 35 E C -2.065 174.463 176.600 -0.120 0.000 1.150 35 E CA -1.321 55.063 56.400 -0.026 0.000 1.338 35 E CB 0.805 30.481 29.700 -0.039 0.000 1.242 35 E HN 0.300 nan 8.360 nan 0.000 0.435 36 P HA 0.009 nan 4.420 nan 0.000 0.273 36 P C 0.073 177.280 177.300 -0.155 0.000 1.250 36 P CA -0.053 63.015 63.100 -0.054 0.000 0.793 36 P CB 1.109 32.803 31.700 -0.009 0.000 1.011 37 H N -1.214 117.919 119.070 0.106 0.000 2.755 37 H HA 0.568 5.134 4.556 0.016 0.000 0.273 37 H C 0.325 175.697 175.328 0.073 0.000 1.055 37 H CA -0.004 56.130 56.048 0.143 0.000 1.191 37 H CB 0.618 30.514 29.762 0.222 0.000 1.536 37 H HN 0.547 nan 8.280 nan 0.000 0.529 38 A N 0.753 123.586 122.820 0.022 0.000 2.594 38 A HA 0.578 4.909 4.320 0.018 0.000 0.296 38 A C -1.498 175.952 177.584 -0.222 0.000 1.056 38 A CA -0.613 51.314 52.037 -0.183 0.000 0.693 38 A CB 1.069 19.867 19.000 -0.337 0.000 1.278 38 A HN 0.114 nan 8.150 nan 0.000 0.408 39 L N 0.395 121.438 121.223 -0.299 0.000 2.333 39 L HA 0.744 5.096 4.340 0.018 0.000 0.263 39 L C -1.358 175.262 176.870 -0.417 0.000 1.014 39 L CA -0.581 54.117 54.840 -0.236 0.000 0.820 39 L CB 2.126 44.117 42.059 -0.114 0.000 1.352 39 L HN 0.682 nan 8.230 nan 0.000 0.421 40 F N 1.633 121.465 119.950 -0.196 0.000 2.460 40 F HA 0.556 5.096 4.527 0.021 0.000 0.341 40 F C -0.092 175.748 175.800 0.065 0.000 1.130 40 F CA -0.764 57.067 58.000 -0.283 0.000 0.962 40 F CB 2.046 40.443 39.000 -1.005 0.000 1.171 40 F HN 0.071 nan 8.300 nan 0.000 0.436 41 V N 1.067 121.171 119.914 0.318 0.000 2.680 41 V HA 0.676 4.807 4.120 0.018 0.000 0.309 41 V C -0.926 175.383 176.094 0.358 0.000 1.052 41 V CA -1.134 61.403 62.300 0.396 0.000 0.908 41 V CB 1.822 33.869 31.823 0.373 0.000 1.001 41 V HN 0.708 nan 8.190 nan 0.000 0.431 42 K N 3.291 123.868 120.400 0.295 0.000 2.307 42 K HA 0.722 5.053 4.320 0.018 0.000 0.263 42 K C -1.327 175.295 176.600 0.038 0.000 0.973 42 K CA -0.565 55.730 56.287 0.013 0.000 0.846 42 K CB 1.876 34.257 32.500 -0.199 0.000 1.100 42 K HN 0.719 nan 8.250 nan 0.000 0.438 43 V N 3.220 123.104 119.914 -0.050 0.000 2.439 43 V HA 0.638 4.769 4.120 0.018 0.000 0.282 43 V C 0.393 176.428 176.094 -0.098 0.000 1.039 43 V CA -0.426 61.794 62.300 -0.133 0.000 0.913 43 V CB 1.368 33.064 31.823 -0.212 0.000 0.983 43 V HN 0.936 nan 8.190 nan 0.000 0.460 44 G N 1.913 110.664 108.800 -0.082 0.000 2.732 44 G HA2 0.560 4.531 3.960 0.018 0.000 0.295 44 G HA3 0.560 4.531 3.960 0.018 0.000 0.295 44 G C -0.824 174.050 174.900 -0.044 0.000 1.456 44 G CA -0.521 44.549 45.100 -0.051 0.000 1.050 44 G HN 0.639 nan 8.290 nan 0.000 0.525 45 D N 0.909 121.284 120.400 -0.042 0.000 2.697 45 D HA -0.155 4.496 4.640 0.018 0.000 0.238 45 D C 1.622 177.899 176.300 -0.038 0.000 1.152 45 D CA 2.471 56.453 54.000 -0.031 0.000 0.666 45 D CB -1.069 39.724 40.800 -0.013 0.000 1.037 45 D HN 1.907 nan 8.370 nan 0.000 0.423 46 G N -0.518 108.241 108.800 -0.067 0.000 2.168 46 G HA2 -0.319 3.652 3.960 0.018 0.000 0.257 46 G HA3 -0.319 3.652 3.960 0.018 0.000 0.257 46 G C 0.055 174.900 174.900 -0.090 0.000 0.997 46 G CA 0.677 45.729 45.100 -0.080 0.000 0.708 46 G HN 0.653 nan 8.290 nan 0.000 0.520 47 D N -1.757 118.585 120.400 -0.097 0.000 2.610 47 D HA 0.530 5.181 4.640 0.018 0.000 0.271 47 D C -0.808 175.421 176.300 -0.118 0.000 1.174 47 D CA -0.829 53.148 54.000 -0.038 0.000 0.949 47 D CB 0.785 41.640 40.800 0.092 0.000 1.430 47 D HN -0.021 nan 8.370 nan 0.000 0.467 48 Y N 1.418 121.792 120.300 0.124 0.000 2.477 48 Y HA 0.169 4.749 4.550 0.050 0.000 0.349 48 Y C 1.335 177.299 175.900 0.107 0.000 0.977 48 Y CA -0.203 57.967 58.100 0.118 0.000 1.214 48 Y CB 1.486 40.048 38.460 0.170 0.000 1.124 48 Y HN 0.351 nan 8.280 nan 0.000 0.521 49 E N 2.044 122.342 120.200 0.165 0.000 2.158 49 E HA -0.028 4.333 4.350 0.018 0.000 0.191 49 E C -0.424 176.273 176.600 0.161 0.000 0.982 49 E CA 1.065 57.540 56.400 0.126 0.000 0.823 49 E CB 0.402 30.142 29.700 0.066 0.000 0.766 49 E HN 0.721 nan 8.360 nan 0.000 0.468 50 E N -1.137 119.202 120.200 0.231 0.000 2.356 50 E HA 0.495 4.856 4.350 0.018 0.000 0.275 50 E C -1.689 175.112 176.600 0.335 0.000 0.904 50 E CA -0.833 55.733 56.400 0.277 0.000 0.757 50 E CB 2.847 32.842 29.700 0.490 0.000 1.232 50 E HN -0.187 nan 8.360 nan 0.000 0.442 51 V N 2.043 122.069 119.914 0.187 0.000 2.612 51 V HA 0.436 4.567 4.120 0.018 0.000 0.301 51 V C -1.510 174.630 176.094 0.076 0.000 1.059 51 V CA -0.824 61.589 62.300 0.188 0.000 0.886 51 V CB 0.977 32.840 31.823 0.066 0.000 1.007 51 V HN 0.613 nan 8.190 nan 0.000 0.426 52 W N 2.075 123.409 121.300 0.056 0.000 2.844 52 W HA 0.827 5.497 4.660 0.016 0.000 0.340 52 W C 0.373 176.781 176.519 -0.184 0.000 1.093 52 W CA -0.626 56.704 57.345 -0.024 0.000 1.212 52 W CB 2.314 31.800 29.460 0.044 0.000 1.422 52 W HN 0.761 nan 8.180 nan 0.000 0.515 53 G N 2.551 111.214 108.800 -0.229 0.000 2.533 53 G HA2 0.789 4.760 3.960 0.018 0.000 0.304 53 G HA3 0.789 4.760 3.960 0.018 0.000 0.304 53 G C -1.405 173.070 174.900 -0.709 0.000 1.263 53 G CA -0.970 43.837 45.100 -0.488 0.000 0.964 53 G HN 0.502 nan 8.290 nan 0.000 0.479 54 I N -1.256 119.149 120.570 -0.274 0.000 2.689 54 I HA 0.498 4.679 4.170 0.018 0.000 0.299 54 I C -0.771 175.411 176.117 0.109 0.000 1.059 54 I CA -1.008 60.281 61.300 -0.018 0.000 1.055 54 I CB 2.266 40.326 38.000 0.100 0.000 1.243 54 I HN 0.322 nan 8.210 nan 0.000 0.425 55 D N 2.407 122.965 120.400 0.264 0.000 2.363 55 D HA -0.024 4.627 4.640 0.018 0.000 0.220 55 D C 0.851 177.328 176.300 0.296 0.000 0.994 55 D CA 0.821 54.963 54.000 0.236 0.000 0.890 55 D CB 0.446 41.391 40.800 0.242 0.000 0.906 55 D HN 0.569 nan 8.370 nan 0.000 0.530 56 S N -0.743 115.119 115.700 0.271 0.000 2.565 56 S HA 0.221 4.702 4.470 0.018 0.000 0.290 56 S C 0.497 175.257 174.600 0.267 0.000 1.150 56 S CA -0.766 57.614 58.200 0.300 0.000 1.058 56 S CB 0.959 64.331 63.200 0.286 0.000 1.032 56 S HN -0.006 nan 8.310 nan 0.000 0.510 57 F N 4.439 124.462 119.950 0.122 0.000 2.234 57 F HA 0.282 4.813 4.527 0.007 0.000 0.296 57 F C 0.517 176.299 175.800 -0.029 0.000 1.089 57 F CA 0.665 58.687 58.000 0.037 0.000 1.343 57 F CB 0.085 39.071 39.000 -0.025 0.000 1.040 57 F HN 0.365 nan 8.300 nan 0.000 0.498 58 V N 3.941 123.882 119.914 0.045 0.000 2.465 58 V HA 0.262 4.393 4.120 0.018 0.000 0.279 58 V C -2.154 173.779 176.094 -0.268 0.000 1.045 58 V CA -1.683 60.512 62.300 -0.175 0.000 0.938 58 V CB 0.808 32.550 31.823 -0.136 0.000 0.986 58 V HN 0.014 nan 8.190 nan 0.000 0.467 59 P HA 0.335 nan 4.420 nan 0.000 0.292 59 P C -1.573 175.465 177.300 -0.437 0.000 1.326 59 P CA -0.303 62.653 63.100 -0.241 0.000 0.787 59 P CB 0.398 32.023 31.700 -0.125 0.000 0.903 60 Y N 2.007 122.150 120.300 -0.261 0.000 2.352 60 Y HA 0.230 4.791 4.550 0.017 0.000 0.339 60 Y C 1.859 177.427 175.900 -0.553 0.000 0.992 60 Y CA -0.373 57.373 58.100 -0.590 0.000 1.100 60 Y CB 1.059 38.772 38.460 -1.244 0.000 1.192 60 Y HN 0.251 nan 8.280 nan 0.000 0.458 61 N N 1.737 120.275 118.700 -0.271 0.000 2.258 61 N HA -0.215 4.536 4.740 0.018 0.000 0.187 61 N C 1.251 176.728 175.510 -0.055 0.000 1.012 61 N CA 1.457 54.436 53.050 -0.118 0.000 0.870 61 N CB -0.286 38.192 38.487 -0.016 0.000 0.977 61 N HN 0.719 nan 8.380 nan 0.000 0.434 62 F N -0.595 119.422 119.950 0.112 0.000 2.789 62 F HA 0.323 4.862 4.527 0.020 0.000 0.300 62 F C 0.752 176.600 175.800 0.079 0.000 1.132 62 F CA -0.566 57.476 58.000 0.069 0.000 1.404 62 F CB -0.792 38.238 39.000 0.051 0.000 1.114 62 F HN -0.208 nan 8.300 nan 0.000 0.584 63 L N 1.651 122.919 121.223 0.075 0.000 2.452 63 L HA 0.160 4.511 4.340 0.018 0.000 0.267 63 L C 0.387 177.342 176.870 0.142 0.000 1.188 63 L CA 0.019 54.958 54.840 0.166 0.000 0.821 63 L CB 0.664 42.797 42.059 0.123 0.000 1.102 63 L HN 0.179 nan 8.230 nan 0.000 0.470 64 E N 1.563 121.870 120.200 0.179 0.000 2.113 64 E HA 0.465 4.826 4.350 0.018 0.000 0.273 64 E C -0.863 175.884 176.600 0.245 0.000 0.924 64 E CA -0.665 55.839 56.400 0.173 0.000 0.764 64 E CB 1.478 31.281 29.700 0.172 0.000 1.104 64 E HN 0.653 nan 8.360 nan 0.000 0.406 65 A N 3.960 126.919 122.820 0.230 0.000 2.302 65 A HA 0.445 4.776 4.320 0.018 0.000 0.285 65 A C -1.153 176.735 177.584 0.506 0.000 1.105 65 A CA -0.410 51.796 52.037 0.281 0.000 0.816 65 A CB 0.205 19.378 19.000 0.288 0.000 1.067 65 A HN 0.638 nan 8.150 nan 0.000 0.489 66 Y N -0.547 120.023 120.300 0.451 0.000 2.376 66 Y HA 0.718 5.273 4.550 0.008 0.000 0.340 66 Y C -0.023 176.007 175.900 0.217 0.000 0.965 66 Y CA -1.421 56.880 58.100 0.336 0.000 1.078 66 Y CB 0.976 39.529 38.460 0.156 0.000 1.193 66 Y HN 0.748 nan 8.280 nan 0.000 0.452 67 R N 3.223 123.661 120.500 -0.104 0.000 2.347 67 R HA 0.358 4.709 4.340 0.018 0.000 0.304 67 R C -0.783 175.352 176.300 -0.275 0.000 1.072 67 R CA 0.066 55.714 56.100 -0.754 0.000 0.980 67 R CB 0.275 29.793 30.300 -1.305 0.000 0.986 67 R HN 1.090 nan 8.270 nan 0.000 0.448 68 L N 2.512 123.597 121.223 -0.230 0.000 2.609 68 L HA 0.367 4.718 4.340 0.018 0.000 0.230 68 L C 0.692 177.497 176.870 -0.108 0.000 1.087 68 L CA -0.023 54.769 54.840 -0.081 0.000 0.874 68 L CB 0.047 42.101 42.059 -0.009 0.000 1.114 68 L HN 0.576 nan 8.230 nan 0.000 0.488 69 K N 0.000 120.300 120.400 -0.166 0.000 0.000 69 K HA 0.000 4.331 4.320 0.018 0.000 0.000 69 K CA 0.000 56.225 56.287 -0.103 0.000 0.000 69 K CB 0.000 32.479 32.500 -0.035 0.000 0.000 69 K HN 0.000 nan 8.250 nan 0.000 0.000