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 1nr2_1_B DATA FIRST_RESID 8 DATA SEQUENCE REccLEYFKG AIPLRKLKTW YQTSEDcSRD AIVFVTVQGR AIcSDPNNKR DATA SEQUENCE VKNAVKYLQS LE 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.418 176.300 0.196 0.000 0.893 8 R CA 0.000 56.188 56.100 0.146 0.000 0.921 8 R CB 0.000 30.411 30.300 0.186 0.000 0.687 9 E N 0.605 120.875 120.200 0.117 0.000 2.106 9 E HA -0.045 4.352 4.350 0.078 0.000 0.192 9 E C -0.104 176.582 176.600 0.143 0.000 0.984 9 E CA 0.977 57.440 56.400 0.105 0.000 0.806 9 E CB 0.326 30.050 29.700 0.041 0.000 0.750 9 E HN 0.265 nan 8.360 nan 0.000 0.458 10 c N -0.822 117.847 118.600 0.115 0.000 2.771 10 c HA 0.552 5.168 4.570 0.078 0.000 0.333 10 c C -0.383 173.769 174.090 0.104 0.000 1.267 10 c CA -0.961 55.430 56.329 0.104 0.000 1.721 10 c CB 1.578 44.128 42.510 0.067 0.000 2.222 10 c HN 0.356 nan 8.230 nan 0.000 0.485 11 c N 2.125 120.784 118.600 0.098 0.000 2.362 11 c HA 0.373 4.990 4.570 0.078 0.000 0.309 11 c C 1.230 175.331 174.090 0.020 0.000 1.110 11 c CA -0.394 55.996 56.329 0.101 0.000 1.485 11 c CB -1.085 41.541 42.510 0.193 0.000 1.949 11 c HN 0.864 nan 8.230 nan 0.000 0.419 12 L N 1.709 122.937 121.223 0.007 0.000 2.418 12 L HA 0.149 4.536 4.340 0.078 0.000 0.218 12 L C 1.020 177.839 176.870 -0.086 0.000 1.125 12 L CA 1.020 55.836 54.840 -0.040 0.000 0.835 12 L CB -0.071 41.983 42.059 -0.009 0.000 0.953 12 L HN 0.726 nan 8.230 nan 0.000 0.454 13 E N -0.313 119.859 120.200 -0.048 0.000 2.466 13 E HA 0.155 4.552 4.350 0.078 0.000 0.308 13 E C -0.844 175.819 176.600 0.105 0.000 0.933 13 E CA -0.555 55.818 56.400 -0.045 0.000 0.800 13 E CB 0.481 30.185 29.700 0.007 0.000 1.434 13 E HN 0.085 nan 8.360 nan 0.000 0.389 14 Y N 2.292 122.639 120.300 0.079 0.000 2.986 14 Y HA -0.160 4.441 4.550 0.085 0.000 0.342 14 Y C 0.490 176.470 175.900 0.133 0.000 1.275 14 Y CA -0.035 58.128 58.100 0.105 0.000 1.527 14 Y CB 0.446 38.946 38.460 0.068 0.000 1.296 14 Y HN 0.514 nan 8.280 nan 0.000 0.628 15 F N 4.401 124.469 119.950 0.198 0.000 2.421 15 F HA 0.216 4.789 4.527 0.076 0.000 0.358 15 F C 0.130 175.967 175.800 0.062 0.000 1.115 15 F CA -0.725 57.333 58.000 0.096 0.000 1.160 15 F CB 0.329 39.365 39.000 0.061 0.000 1.123 15 F HN 0.314 nan 8.300 nan 0.000 0.508 16 K N 5.959 126.002 120.400 -0.596 0.000 2.267 16 K HA 0.640 5.007 4.320 0.078 0.000 0.282 16 K C -0.000 176.161 176.600 -0.732 0.000 1.078 16 K CA 0.164 56.176 56.287 -0.458 0.000 0.903 16 K CB 0.431 32.775 32.500 -0.260 0.000 1.111 16 K HN 0.950 nan 8.250 nan 0.000 0.475 17 G N 2.140 110.681 108.800 -0.432 0.000 2.332 17 G HA2 0.286 4.293 3.960 0.078 0.000 0.265 17 G HA3 0.286 4.293 3.960 0.078 0.000 0.265 17 G C -1.707 173.175 174.900 -0.031 0.000 1.329 17 G CA -0.434 44.498 45.100 -0.280 0.000 0.949 17 G HN 0.684 nan 8.290 nan 0.000 0.476 18 A N 0.110 122.984 122.820 0.089 0.000 2.260 18 A HA 0.713 5.079 4.320 0.078 0.000 0.314 18 A C 0.336 177.971 177.584 0.086 0.000 1.257 18 A CA -0.556 51.516 52.037 0.058 0.000 0.871 18 A CB 0.194 19.196 19.000 0.003 0.000 1.166 18 A HN 0.821 nan 8.150 nan 0.000 0.522 19 I N 3.966 124.511 120.570 -0.043 0.000 2.517 19 I HA 0.132 4.348 4.170 0.078 0.000 0.285 19 I C -1.956 174.027 176.117 -0.222 0.000 1.106 19 I CA -1.198 59.973 61.300 -0.216 0.000 1.402 19 I CB 0.896 38.628 38.000 -0.448 0.000 1.399 19 I HN 0.405 nan 8.210 nan 0.000 0.535 20 P HA 0.135 nan 4.420 nan 0.000 0.231 20 P C 0.856 178.057 177.300 -0.165 0.000 1.811 20 P CA -0.439 62.569 63.100 -0.153 0.000 1.051 20 P CB 0.330 31.962 31.700 -0.114 0.000 1.951 21 L N 1.886 122.963 121.223 -0.244 0.000 2.085 21 L HA -0.237 4.150 4.340 0.078 0.000 0.218 21 L C 2.543 179.363 176.870 -0.083 0.000 1.080 21 L CA 2.030 56.672 54.840 -0.330 0.000 0.776 21 L CB -1.075 40.525 42.059 -0.764 0.000 0.891 21 L HN 0.345 nan 8.230 nan 0.000 0.437 22 R N -0.766 119.690 120.500 -0.073 0.000 2.193 22 R HA -0.163 4.224 4.340 0.078 0.000 0.229 22 R C 2.007 178.343 176.300 0.060 0.000 1.110 22 R CA 1.497 57.618 56.100 0.035 0.000 0.988 22 R CB -0.271 30.027 30.300 -0.004 0.000 0.871 22 R HN 0.282 nan 8.270 nan 0.000 0.458 23 K N -0.093 120.323 120.400 0.027 0.000 2.244 23 K HA 0.130 4.497 4.320 0.078 0.000 0.200 23 K C -0.112 176.525 176.600 0.063 0.000 1.052 23 K CA -0.263 56.039 56.287 0.025 0.000 0.980 23 K CB 0.209 32.696 32.500 -0.022 0.000 0.838 23 K HN -0.035 nan 8.250 nan 0.000 0.481 24 L N 1.836 123.114 121.223 0.091 0.000 2.578 24 L HA -0.092 4.294 4.340 0.078 0.000 0.279 24 L C 0.962 177.942 176.870 0.183 0.000 1.227 24 L CA 1.064 56.006 54.840 0.171 0.000 0.900 24 L CB 0.461 42.664 42.059 0.241 0.000 1.144 24 L HN 0.002 nan 8.230 nan 0.000 0.496 25 K N 0.332 120.835 120.400 0.173 0.000 2.521 25 K HA 0.267 4.634 4.320 0.078 0.000 0.213 25 K C -0.003 176.683 176.600 0.143 0.000 1.223 25 K CA 0.283 56.648 56.287 0.130 0.000 1.013 25 K CB 0.730 33.284 32.500 0.090 0.000 1.017 25 K HN 0.680 nan 8.250 nan 0.000 0.591 26 T N -0.678 114.001 114.554 0.209 0.000 2.636 26 T HA 0.461 4.858 4.350 0.078 0.000 0.298 26 T C -2.506 172.362 174.700 0.280 0.000 1.849 26 T CA -0.483 61.742 62.100 0.208 0.000 0.963 26 T CB 0.246 69.169 68.868 0.092 0.000 1.907 26 T HN 0.251 nan 8.240 nan 0.000 0.496 27 W N 1.978 123.243 121.300 -0.058 0.000 3.275 27 W HA 0.649 5.319 4.660 0.016 0.000 0.306 27 W C -2.432 174.028 176.519 -0.099 0.000 1.259 27 W CA -1.245 55.950 57.345 -0.250 0.000 1.194 27 W CB -0.120 29.044 29.460 -0.494 0.000 1.375 27 W HN 0.887 nan 8.180 nan 0.000 0.564 28 Y N -0.368 119.875 120.300 -0.096 0.000 2.818 28 Y HA 0.705 5.301 4.550 0.076 0.000 0.322 28 Y C -1.309 174.618 175.900 0.045 0.000 1.323 28 Y CA -1.764 56.213 58.100 -0.205 0.000 1.090 28 Y CB 1.226 39.585 38.460 -0.168 0.000 1.328 28 Y HN 0.546 nan 8.280 nan 0.000 0.482 29 Q N 1.757 121.726 119.800 0.280 0.000 2.330 29 Q HA 0.400 4.787 4.340 0.078 0.000 0.269 29 Q C -0.818 175.376 176.000 0.323 0.000 1.022 29 Q CA -0.968 54.969 55.803 0.222 0.000 0.796 29 Q CB 1.761 30.606 28.738 0.178 0.000 1.271 29 Q HN 0.940 nan 8.270 nan 0.000 0.450 30 T N 0.844 115.561 114.554 0.272 0.000 2.898 30 T HA 0.015 4.412 4.350 0.078 0.000 0.331 30 T C 0.355 175.151 174.700 0.160 0.000 1.085 30 T CA -0.310 61.948 62.100 0.264 0.000 1.129 30 T CB 0.460 69.439 68.868 0.186 0.000 1.054 30 T HN 0.540 nan 8.240 nan 0.000 0.540 31 S N 2.271 118.040 115.700 0.115 0.000 2.558 31 S HA 0.012 4.528 4.470 0.078 0.000 0.287 31 S C 1.402 176.039 174.600 0.061 0.000 1.321 31 S CA -0.466 57.771 58.200 0.062 0.000 1.048 31 S CB 0.369 63.591 63.200 0.036 0.000 0.844 31 S HN 0.843 nan 8.310 nan 0.000 0.512 32 E N 2.089 122.315 120.200 0.045 0.000 2.085 32 E HA -0.187 4.210 4.350 0.078 0.000 0.194 32 E C 1.318 177.940 176.600 0.038 0.000 0.994 32 E CA 1.816 58.240 56.400 0.041 0.000 0.801 32 E CB -0.251 29.467 29.700 0.029 0.000 0.743 32 E HN 0.721 nan 8.360 nan 0.000 0.453 33 D N 0.278 120.697 120.400 0.030 0.000 2.172 33 D HA -0.166 4.520 4.640 0.078 0.000 0.196 33 D C 0.216 176.534 176.300 0.030 0.000 0.999 33 D CA 0.916 54.931 54.000 0.025 0.000 0.856 33 D CB -0.412 40.400 40.800 0.020 0.000 0.934 33 D HN 0.167 nan 8.370 nan 0.000 0.453 34 c N 0.761 119.385 118.600 0.040 0.000 2.608 34 c HA -0.026 4.591 4.570 0.078 0.000 0.407 34 c C 2.369 176.481 174.090 0.036 0.000 1.322 34 c CA -0.187 56.169 56.329 0.043 0.000 1.778 34 c CB 0.457 43.006 42.510 0.065 0.000 2.654 34 c HN 0.309 nan 8.230 nan 0.000 0.622 35 S N 1.549 117.264 115.700 0.025 0.000 2.359 35 S HA -0.122 4.395 4.470 0.078 0.000 0.222 35 S C 1.125 175.740 174.600 0.024 0.000 1.038 35 S CA 1.511 59.720 58.200 0.016 0.000 1.051 35 S CB -0.034 63.165 63.200 -0.001 0.000 0.944 35 S HN 0.866 nan 8.310 nan 0.000 0.433 36 R N 0.361 120.877 120.500 0.027 0.000 2.843 36 R HA 0.659 5.045 4.340 0.078 0.000 0.232 36 R C -1.232 175.138 176.300 0.115 0.000 1.305 36 R CA -0.804 55.334 56.100 0.062 0.000 1.096 36 R CB 0.170 30.488 30.300 0.030 0.000 1.455 36 R HN 0.108 nan 8.270 nan 0.000 0.520 37 D N -0.756 119.748 120.400 0.172 0.000 2.256 37 D HA 0.632 5.318 4.640 0.078 0.000 0.246 37 D C -1.463 174.977 176.300 0.232 0.000 1.042 37 D CA -0.486 53.613 54.000 0.165 0.000 0.841 37 D CB 1.938 42.807 40.800 0.115 0.000 1.223 37 D HN 0.791 nan 8.370 nan 0.000 0.470 38 A N 2.723 125.646 122.820 0.172 0.000 2.599 38 A HA 0.610 4.976 4.320 0.078 0.000 0.290 38 A C -1.747 175.856 177.584 0.032 0.000 1.101 38 A CA -0.746 51.370 52.037 0.131 0.000 0.674 38 A CB 1.099 20.305 19.000 0.343 0.000 1.277 38 A HN 0.443 nan 8.150 nan 0.000 0.419 39 I N 1.170 121.707 120.570 -0.054 0.000 2.433 39 I HA 0.429 4.645 4.170 0.078 0.000 0.292 39 I C -0.535 175.435 176.117 -0.244 0.000 1.001 39 I CA -0.705 60.489 61.300 -0.177 0.000 1.119 39 I CB 1.271 39.089 38.000 -0.303 0.000 1.289 39 I HN 0.282 nan 8.210 nan 0.000 0.438 40 V N 6.949 126.590 119.914 -0.456 0.000 2.277 40 V HA 0.299 4.466 4.120 0.078 0.000 0.269 40 V C -0.104 175.726 176.094 -0.439 0.000 1.036 40 V CA -0.563 61.463 62.300 -0.456 0.000 0.821 40 V CB 0.119 31.504 31.823 -0.730 0.000 1.052 40 V HN 0.341 nan 8.190 nan 0.000 0.462 41 F N 3.461 123.347 119.950 -0.106 0.000 2.504 41 F HA 0.289 4.855 4.527 0.066 0.000 0.369 41 F C 0.519 176.303 175.800 -0.026 0.000 1.082 41 F CA 0.022 58.009 58.000 -0.022 0.000 1.216 41 F CB 0.820 39.798 39.000 -0.035 0.000 1.108 41 F HN 0.174 nan 8.300 nan 0.000 0.554 42 V N 3.368 123.388 119.914 0.176 0.000 2.398 42 V HA 0.297 4.464 4.120 0.078 0.000 0.286 42 V C 0.421 176.590 176.094 0.125 0.000 1.026 42 V CA -0.825 61.553 62.300 0.131 0.000 0.868 42 V CB 1.361 33.263 31.823 0.132 0.000 0.982 42 V HN 0.928 nan 8.190 nan 0.000 0.443 43 T N 1.931 116.533 114.554 0.079 0.000 2.753 43 T HA 0.205 4.601 4.350 0.078 0.000 0.309 43 T C 1.423 176.160 174.700 0.061 0.000 1.043 43 T CA 0.335 62.473 62.100 0.063 0.000 0.964 43 T CB 1.173 70.052 68.868 0.020 0.000 1.206 43 T HN 0.655 nan 8.240 nan 0.000 0.528 44 V N -1.280 118.664 119.914 0.050 0.000 2.719 44 V HA 0.022 4.189 4.120 0.078 0.000 0.252 44 V C 2.372 178.486 176.094 0.033 0.000 1.065 44 V CA 0.893 63.219 62.300 0.044 0.000 1.086 44 V CB -1.115 30.732 31.823 0.040 0.000 0.700 44 V HN 0.648 nan 8.190 nan 0.000 0.467 45 Q N 0.926 120.742 119.800 0.027 0.000 2.250 45 Q HA 0.281 4.668 4.340 0.078 0.000 0.200 45 Q C 1.924 177.939 176.000 0.024 0.000 0.941 45 Q CA 1.535 57.351 55.803 0.022 0.000 0.872 45 Q CB 0.703 29.450 28.738 0.015 0.000 0.965 45 Q HN 0.880 nan 8.270 nan 0.000 0.480 46 G N -0.251 108.567 108.800 0.030 0.000 2.977 46 G HA2 -0.130 3.877 3.960 0.078 0.000 0.211 46 G HA3 -0.130 3.877 3.960 0.078 0.000 0.211 46 G C 0.086 175.009 174.900 0.038 0.000 0.994 46 G CA -0.618 44.503 45.100 0.035 0.000 0.795 46 G HN 0.063 nan 8.290 nan 0.000 0.518 47 R N 1.000 121.515 120.500 0.025 0.000 2.827 47 R HA 0.680 5.067 4.340 0.078 0.000 0.269 47 R C 0.183 176.499 176.300 0.027 0.000 1.048 47 R CA 0.715 56.825 56.100 0.017 0.000 1.173 47 R CB 0.249 30.545 30.300 -0.007 0.000 1.070 47 R HN 0.928 nan 8.270 nan 0.000 0.498 48 A N 1.162 123.994 122.820 0.022 0.000 2.498 48 A HA 0.733 5.099 4.320 0.078 0.000 0.298 48 A C -0.519 177.065 177.584 0.000 0.000 1.075 48 A CA -0.912 51.147 52.037 0.036 0.000 0.714 48 A CB 1.224 20.265 19.000 0.067 0.000 1.299 48 A HN 0.663 nan 8.150 nan 0.000 0.407 49 I N -1.440 119.141 120.570 0.018 0.000 2.785 49 I HA 0.671 4.888 4.170 0.078 0.000 0.302 49 I C -0.580 175.613 176.117 0.127 0.000 1.069 49 I CA -0.737 60.555 61.300 -0.013 0.000 1.045 49 I CB 1.896 39.748 38.000 -0.247 0.000 1.236 49 I HN 0.451 nan 8.210 nan 0.000 0.429 50 c N 2.246 120.962 118.600 0.193 0.000 2.355 50 c HA 0.831 5.447 4.570 0.078 0.000 0.332 50 c C 0.188 174.460 174.090 0.302 0.000 1.255 50 c CA 0.017 56.497 56.329 0.252 0.000 1.792 50 c CB 0.998 43.685 42.510 0.295 0.000 2.300 50 c HN 0.866 nan 8.230 nan 0.000 0.515 51 S N 0.749 116.548 115.700 0.166 0.000 2.579 51 S HA 0.318 4.834 4.470 0.078 0.000 0.272 51 S C -1.444 172.851 174.600 -0.508 0.000 1.141 51 S CA -0.532 57.639 58.200 -0.047 0.000 0.843 51 S CB 1.569 64.879 63.200 0.184 0.000 1.122 51 S HN 0.823 nan 8.310 nan 0.000 0.468 52 D N 1.800 121.712 120.400 -0.814 0.000 2.339 52 D HA 0.282 4.968 4.640 0.078 0.000 0.256 52 D C -1.685 174.430 176.300 -0.309 0.000 1.214 52 D CA -1.905 51.613 54.000 -0.804 0.000 0.877 52 D CB 1.175 41.602 40.800 -0.620 0.000 1.111 52 D HN 0.003 nan 8.370 nan 0.000 0.478 53 P HA -0.130 nan 4.420 nan 0.000 0.218 53 P C 0.226 177.471 177.300 -0.091 0.000 1.146 53 P CA 1.286 64.318 63.100 -0.114 0.000 0.820 53 P CB 0.180 31.849 31.700 -0.052 0.000 0.778 54 N N -2.196 116.453 118.700 -0.085 0.000 2.422 54 N HA -0.026 4.760 4.740 0.078 0.000 0.181 54 N C 0.438 175.913 175.510 -0.059 0.000 1.080 54 N CA -0.112 52.905 53.050 -0.054 0.000 0.893 54 N CB -0.523 37.947 38.487 -0.030 0.000 0.973 54 N HN 0.063 nan 8.380 nan 0.000 0.456 55 N N 1.548 120.199 118.700 -0.082 0.000 2.412 55 N HA -0.047 4.739 4.740 0.078 0.000 0.254 55 N C 1.020 176.498 175.510 -0.053 0.000 1.232 55 N CA 0.156 53.166 53.050 -0.067 0.000 0.880 55 N CB 0.627 39.063 38.487 -0.085 0.000 1.076 55 N HN -0.074 nan 8.380 nan 0.000 0.458 56 K N 2.545 122.919 120.400 -0.043 0.000 2.009 56 K HA -0.067 4.300 4.320 0.078 0.000 0.210 56 K C 0.725 177.299 176.600 -0.044 0.000 1.049 56 K CA 1.459 57.722 56.287 -0.040 0.000 0.929 56 K CB 0.127 32.607 32.500 -0.034 0.000 0.714 56 K HN 0.530 nan 8.250 nan 0.000 0.440 57 R N 0.472 120.943 120.500 -0.048 0.000 2.313 57 R HA 0.052 4.438 4.340 0.078 0.000 0.199 57 R C 1.931 178.194 176.300 -0.062 0.000 0.958 57 R CA 0.133 56.197 56.100 -0.060 0.000 1.047 57 R CB 0.057 30.315 30.300 -0.069 0.000 0.955 57 R HN 0.032 nan 8.270 nan 0.000 0.481 58 V N 0.855 120.750 119.914 -0.033 0.000 2.500 58 V HA -0.082 4.085 4.120 0.078 0.000 0.243 58 V C 2.046 178.139 176.094 -0.003 0.000 1.039 58 V CA 1.252 63.575 62.300 0.038 0.000 1.053 58 V CB -0.136 31.702 31.823 0.025 0.000 0.695 58 V HN 0.192 nan 8.190 nan 0.000 0.463 59 K N 0.475 120.837 120.400 -0.062 0.000 2.288 59 K HA -0.138 4.228 4.320 0.078 0.000 0.201 59 K C 1.896 178.449 176.600 -0.077 0.000 1.048 59 K CA 1.362 57.589 56.287 -0.100 0.000 0.956 59 K CB -0.169 32.286 32.500 -0.075 0.000 0.746 59 K HN 0.376 nan 8.250 nan 0.000 0.461 60 N N 1.111 119.783 118.700 -0.047 0.000 2.250 60 N HA -0.071 4.715 4.740 0.078 0.000 0.181 60 N C 1.524 177.034 175.510 -0.000 0.000 1.017 60 N CA 1.117 54.150 53.050 -0.028 0.000 0.866 60 N CB 0.037 38.499 38.487 -0.042 0.000 0.985 60 N HN 0.126 nan 8.380 nan 0.000 0.429 61 A N -0.213 122.604 122.820 -0.004 0.000 1.968 61 A HA 0.008 4.375 4.320 0.078 0.000 0.217 61 A C 2.252 179.943 177.584 0.179 0.000 1.169 61 A CA 1.172 53.236 52.037 0.044 0.000 0.638 61 A CB -0.593 18.320 19.000 -0.146 0.000 0.812 61 A HN 0.163 nan 8.150 nan 0.000 0.446 62 V N 0.240 120.146 119.914 -0.013 0.000 2.379 62 V HA -0.230 3.936 4.120 0.078 0.000 0.245 62 V C 2.395 178.424 176.094 -0.108 0.000 1.044 62 V CA 2.092 64.183 62.300 -0.347 0.000 1.036 62 V CB -0.637 30.728 31.823 -0.763 0.000 0.664 62 V HN 0.492 nan 8.190 nan 0.000 0.453 63 K N -0.665 119.716 120.400 -0.033 0.000 2.074 63 K HA -0.249 4.117 4.320 0.078 0.000 0.209 63 K C 2.198 178.850 176.600 0.087 0.000 1.048 63 K CA 2.206 58.512 56.287 0.031 0.000 0.926 63 K CB -0.402 32.118 32.500 0.033 0.000 0.713 63 K HN 0.617 nan 8.250 nan 0.000 0.444 64 Y N 1.788 122.086 120.300 -0.003 0.000 2.163 64 Y HA -0.167 4.425 4.550 0.070 0.000 0.288 64 Y C 1.837 177.768 175.900 0.051 0.000 1.136 64 Y CA 1.315 59.425 58.100 0.016 0.000 1.147 64 Y CB -0.400 38.060 38.460 -0.000 0.000 0.987 64 Y HN -0.089 nan 8.280 nan 0.000 0.509 65 L N 0.199 121.368 121.223 -0.089 0.000 2.131 65 L HA -0.234 4.153 4.340 0.078 0.000 0.210 65 L C 2.478 179.339 176.870 -0.016 0.000 1.092 65 L CA 1.219 56.005 54.840 -0.090 0.000 0.759 65 L CB -0.722 41.459 42.059 0.203 0.000 0.903 65 L HN 0.264 nan 8.230 nan 0.000 0.435 66 Q N -0.598 119.238 119.800 0.060 0.000 2.291 66 Q HA -0.148 4.239 4.340 0.078 0.000 0.205 66 Q C 2.456 178.463 176.000 0.013 0.000 0.970 66 Q CA 1.539 57.391 55.803 0.082 0.000 0.876 66 Q CB -0.145 28.659 28.738 0.110 0.000 0.935 66 Q HN 0.455 nan 8.270 nan 0.000 0.455 67 S N -0.079 115.596 115.700 -0.041 0.000 2.470 67 S HA -0.027 4.490 4.470 0.078 0.000 0.225 67 S C 1.534 176.085 174.600 -0.083 0.000 1.006 67 S CA 0.056 58.227 58.200 -0.048 0.000 0.934 67 S CB 0.191 63.370 63.200 -0.035 0.000 0.778 67 S HN 0.152 nan 8.310 nan 0.000 0.517 68 L N 2.218 123.356 121.223 -0.142 0.000 2.551 68 L HA 0.357 4.744 4.340 0.078 0.000 0.228 68 L C 0.894 177.728 176.870 -0.059 0.000 1.153 68 L CA 0.988 55.750 54.840 -0.130 0.000 0.851 68 L CB -1.359 40.588 42.059 -0.186 0.000 0.959 68 L HN 0.626 nan 8.230 nan 0.000 0.451 69 E N 0.000 120.179 120.200 -0.035 0.000 0.000 69 E HA 0.000 4.397 4.350 0.078 0.000 0.000 69 E CA 0.000 56.393 56.400 -0.012 0.000 0.000 69 E CB 0.000 29.692 29.700 -0.013 0.000 0.000 69 E HN 0.000 nan 8.360 nan 0.000 0.000