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 3cnq_1_P DATA FIRST_RESID 9 DATA SEQUENCE EKKYIVGFKQ GFKScAKKED VISEKGGKLQ KcFKYVDAAS ATLNEKAVEE DATA SEQUENCE LKKDPSVAYV EEDKLYRALS A 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 9 E HA 0.000 nan 4.350 nan 0.000 0.000 9 E C 0.000 176.553 176.600 -0.078 0.000 0.000 9 E CA 0.000 56.389 56.400 -0.019 0.000 0.000 9 E CB 0.000 29.690 29.700 -0.017 0.000 0.000 10 K N 0.638 120.974 120.400 -0.107 0.000 2.352 10 K HA 0.219 4.660 4.320 0.202 0.000 0.194 10 K C -0.229 176.277 176.600 -0.156 0.000 1.038 10 K CA 0.266 56.536 56.287 -0.029 0.000 1.023 10 K CB 0.453 32.975 32.500 0.037 0.000 0.840 10 K HN 0.005 nan 8.250 nan 0.000 0.519 11 K N 1.079 121.263 120.400 -0.360 0.000 2.234 11 K HA 0.271 4.712 4.320 0.202 0.000 0.277 11 K C -0.992 175.311 176.600 -0.495 0.000 1.038 11 K CA -0.219 55.912 56.287 -0.260 0.000 0.888 11 K CB 0.842 33.264 32.500 -0.130 0.000 1.091 11 K HN -0.132 nan 8.250 nan 0.000 0.467 12 Y N 1.230 121.555 120.300 0.043 0.000 2.634 12 Y HA 0.512 5.155 4.550 0.156 0.000 0.340 12 Y C -0.050 175.892 175.900 0.070 0.000 1.058 12 Y CA -1.178 56.954 58.100 0.053 0.000 1.081 12 Y CB 1.577 40.053 38.460 0.027 0.000 1.295 12 Y HN 0.290 nan 8.280 nan 0.000 0.487 13 I N 1.931 122.678 120.570 0.295 0.000 2.433 13 I HA 0.432 4.723 4.170 0.202 0.000 0.292 13 I C -1.198 175.018 176.117 0.165 0.000 1.001 13 I CA -0.985 60.458 61.300 0.238 0.000 1.119 13 I CB 1.670 39.881 38.000 0.351 0.000 1.289 13 I HN 0.183 nan 8.210 nan 0.000 0.438 14 V N 5.192 125.098 119.914 -0.014 0.000 2.347 14 V HA 0.483 4.724 4.120 0.202 0.000 0.280 14 V C 0.674 176.454 176.094 -0.524 0.000 1.021 14 V CA -0.542 61.577 62.300 -0.301 0.000 0.847 14 V CB 1.260 32.859 31.823 -0.372 0.000 0.990 14 V HN 0.890 nan 8.190 nan 0.000 0.444 15 G N 3.691 111.855 108.800 -1.060 0.000 2.372 15 G HA2 0.604 4.685 3.960 0.202 0.000 0.283 15 G HA3 0.604 4.685 3.960 0.202 0.000 0.283 15 G C -1.025 173.338 174.900 -0.896 0.000 1.177 15 G CA -0.195 44.147 45.100 -1.265 0.000 0.842 15 G HN 0.422 nan 8.290 nan 0.000 0.503 16 F N 0.466 120.206 119.950 -0.351 0.000 2.507 16 F HA 0.452 5.074 4.527 0.157 0.000 0.327 16 F C 1.043 176.779 175.800 -0.106 0.000 1.068 16 F CA -0.824 57.019 58.000 -0.263 0.000 0.965 16 F CB 2.073 40.931 39.000 -0.236 0.000 1.192 16 F HN 0.264 nan 8.300 nan 0.000 0.476 17 K N 0.711 121.184 120.400 0.122 0.000 2.233 17 K HA 0.198 4.639 4.320 0.202 0.000 0.239 17 K C -0.233 176.566 176.600 0.331 0.000 1.064 17 K CA -0.693 55.706 56.287 0.188 0.000 0.884 17 K CB 0.292 32.880 32.500 0.147 0.000 1.166 17 K HN 0.594 nan 8.250 nan 0.000 0.512 18 Q N -0.562 119.389 119.800 0.251 0.000 2.421 18 Q HA 0.142 4.603 4.340 0.202 0.000 0.255 18 Q C 0.709 176.818 176.000 0.182 0.000 1.013 18 Q CA 0.683 56.605 55.803 0.198 0.000 0.895 18 Q CB 0.615 29.419 28.738 0.110 0.000 1.271 18 Q HN 0.936 nan 8.270 nan 0.000 0.460 19 G N 0.946 109.767 108.800 0.036 0.000 2.157 19 G HA2 -0.254 3.828 3.960 0.202 0.000 0.239 19 G HA3 -0.254 3.828 3.960 0.202 0.000 0.239 19 G C -0.029 174.582 174.900 -0.482 0.000 0.982 19 G CA -0.276 44.700 45.100 -0.207 0.000 0.650 19 G HN 0.552 nan 8.290 nan 0.000 0.527 20 F N 0.726 120.635 119.950 -0.069 0.000 2.855 20 F HA 0.366 5.021 4.527 0.214 0.000 0.317 20 F C 1.780 177.457 175.800 -0.206 0.000 1.169 20 F CA 0.132 58.022 58.000 -0.184 0.000 1.299 20 F CB 0.730 39.538 39.000 -0.319 0.000 0.962 20 F HN 0.172 nan 8.300 nan 0.000 0.506 21 K N 0.737 121.114 120.400 -0.039 0.000 2.103 21 K HA -0.137 4.304 4.320 0.202 0.000 0.207 21 K C 1.234 177.790 176.600 -0.072 0.000 1.048 21 K CA 1.050 57.314 56.287 -0.038 0.000 0.930 21 K CB -0.119 32.364 32.500 -0.027 0.000 0.716 21 K HN 0.307 nan 8.250 nan 0.000 0.444 22 S N 0.241 115.887 115.700 -0.090 0.000 2.533 22 S HA -0.036 4.555 4.470 0.202 0.000 0.282 22 S C 1.290 175.827 174.600 -0.105 0.000 1.304 22 S CA -0.328 57.819 58.200 -0.089 0.000 1.063 22 S CB 1.042 64.189 63.200 -0.087 0.000 0.881 22 S HN 0.407 nan 8.310 nan 0.000 0.493 23 c N 4.522 123.064 118.600 -0.096 0.000 2.425 23 c HA 0.015 4.706 4.570 0.202 0.000 0.277 23 c C 2.865 176.897 174.090 -0.097 0.000 1.280 23 c CA 1.278 57.541 56.329 -0.109 0.000 1.744 23 c CB -1.998 40.462 42.510 -0.085 0.000 1.989 23 c HN 1.031 nan 8.230 nan 0.000 0.491 24 A N 0.232 123.009 122.820 -0.071 0.000 1.908 24 A HA -0.200 4.242 4.320 0.202 0.000 0.218 24 A C 2.257 179.815 177.584 -0.043 0.000 1.181 24 A CA 1.892 53.899 52.037 -0.050 0.000 0.627 24 A CB -0.572 18.403 19.000 -0.041 0.000 0.818 24 A HN 0.764 nan 8.150 nan 0.000 0.445 25 K N -0.256 120.114 120.400 -0.049 0.000 2.057 25 K HA -0.119 4.322 4.320 0.202 0.000 0.206 25 K C 2.098 178.711 176.600 0.022 0.000 1.050 25 K CA 1.554 57.850 56.287 0.016 0.000 0.935 25 K CB -0.180 32.306 32.500 -0.022 0.000 0.715 25 K HN 0.446 nan 8.250 nan 0.000 0.439 26 K N 0.939 121.210 120.400 -0.216 0.000 2.026 26 K HA -0.198 4.243 4.320 0.202 0.000 0.208 26 K C 2.183 178.692 176.600 -0.153 0.000 1.048 26 K CA 1.402 57.335 56.287 -0.589 0.000 0.929 26 K CB -0.066 31.982 32.500 -0.753 0.000 0.713 26 K HN 0.215 nan 8.250 nan 0.000 0.439 27 E N 1.208 121.354 120.200 -0.091 0.000 2.110 27 E HA -0.218 4.254 4.350 0.202 0.000 0.193 27 E C 1.250 177.857 176.600 0.012 0.000 0.988 27 E CA 1.563 57.949 56.400 -0.023 0.000 0.804 27 E CB 0.111 29.791 29.700 -0.033 0.000 0.745 27 E HN 0.178 nan 8.360 nan 0.000 0.458 28 D N -0.093 120.318 120.400 0.017 0.000 2.123 28 D HA -0.161 4.600 4.640 0.202 0.000 0.196 28 D C 1.991 178.324 176.300 0.055 0.000 0.992 28 D CA 1.191 55.213 54.000 0.037 0.000 0.833 28 D CB -0.254 40.578 40.800 0.052 0.000 0.954 28 D HN 0.100 nan 8.370 nan 0.000 0.455 29 V N 0.711 120.677 119.914 0.087 0.000 2.343 29 V HA -0.214 4.027 4.120 0.202 0.000 0.247 29 V C 2.375 178.501 176.094 0.054 0.000 1.051 29 V CA 1.202 63.556 62.300 0.090 0.000 1.036 29 V CB -0.343 31.585 31.823 0.175 0.000 0.654 29 V HN 0.201 nan 8.190 nan 0.000 0.451 30 I N 0.701 121.317 120.570 0.076 0.000 2.193 30 I HA -0.171 4.120 4.170 0.202 0.000 0.240 30 I C 2.653 178.778 176.117 0.013 0.000 1.084 30 I CA 1.708 63.029 61.300 0.035 0.000 1.365 30 I CB -0.422 37.611 38.000 0.056 0.000 1.064 30 I HN 0.446 nan 8.210 nan 0.000 0.410 31 S N 0.760 116.471 115.700 0.018 0.000 2.428 31 S HA -0.192 4.399 4.470 0.202 0.000 0.230 31 S C 1.807 176.411 174.600 0.006 0.000 1.014 31 S CA 0.998 59.204 58.200 0.009 0.000 0.957 31 S CB -0.629 62.576 63.200 0.008 0.000 0.784 31 S HN 0.657 nan 8.310 nan 0.000 0.499 32 E N 1.706 121.912 120.200 0.010 0.000 2.268 32 E HA -0.130 4.342 4.350 0.202 0.000 0.195 32 E C 1.361 177.960 176.600 -0.002 0.000 0.995 32 E CA 0.868 57.272 56.400 0.007 0.000 0.836 32 E CB -0.339 29.369 29.700 0.013 0.000 0.763 32 E HN 0.564 nan 8.360 nan 0.000 0.491 33 K N 0.036 120.431 120.400 -0.008 0.000 2.417 33 K HA 0.178 4.620 4.320 0.202 0.000 0.196 33 K C 0.831 177.422 176.600 -0.015 0.000 1.023 33 K CA 0.371 56.647 56.287 -0.018 0.000 1.122 33 K CB 0.708 33.187 32.500 -0.035 0.000 0.850 33 K HN 0.315 nan 8.250 nan 0.000 0.521 34 G N 1.096 109.892 108.800 -0.007 0.000 2.148 34 G HA2 -0.258 3.823 3.960 0.202 0.000 0.254 34 G HA3 -0.258 3.823 3.960 0.202 0.000 0.254 34 G C 0.429 175.329 174.900 0.000 0.000 0.981 34 G CA -0.141 44.957 45.100 -0.003 0.000 0.670 34 G HN 0.503 nan 8.290 nan 0.000 0.528 35 G N -0.603 108.195 108.800 -0.003 0.000 2.599 35 G HA2 0.554 4.635 3.960 0.202 0.000 0.264 35 G HA3 0.554 4.635 3.960 0.202 0.000 0.264 35 G C -0.160 174.748 174.900 0.013 0.000 1.200 35 G CA -0.341 44.762 45.100 0.005 0.000 0.896 35 G HN 0.442 nan 8.290 nan 0.000 0.536 36 K N 0.217 120.630 120.400 0.022 0.000 2.394 36 K HA 0.324 4.765 4.320 0.202 0.000 0.260 36 K C -0.517 176.094 176.600 0.017 0.000 0.967 36 K CA -0.668 55.629 56.287 0.018 0.000 0.855 36 K CB 2.120 34.632 32.500 0.020 0.000 1.101 36 K HN 0.325 nan 8.250 nan 0.000 0.433 37 L N 2.939 124.166 121.223 0.007 0.000 2.513 37 L HA -0.045 4.416 4.340 0.202 0.000 0.272 37 L C 0.621 177.486 176.870 -0.009 0.000 1.187 37 L CA 0.991 55.827 54.840 -0.007 0.000 0.895 37 L CB 0.579 42.626 42.059 -0.020 0.000 1.147 37 L HN 0.650 nan 8.230 nan 0.000 0.483 38 Q N 2.917 122.707 119.800 -0.016 0.000 2.387 38 Q HA 0.222 4.683 4.340 0.202 0.000 0.212 38 Q C -0.050 175.935 176.000 -0.025 0.000 0.925 38 Q CA 0.566 56.364 55.803 -0.008 0.000 0.901 38 Q CB 0.369 29.114 28.738 0.012 0.000 1.020 38 Q HN 0.545 nan 8.270 nan 0.000 0.545 39 K N -0.323 120.029 120.400 -0.080 0.000 2.570 39 K HA 0.292 4.733 4.320 0.202 0.000 0.256 39 K C -1.868 174.570 176.600 -0.270 0.000 0.939 39 K CA -0.171 56.052 56.287 -0.107 0.000 0.833 39 K CB 1.380 33.873 32.500 -0.013 0.000 1.318 39 K HN -0.005 nan 8.250 nan 0.000 0.433 40 c N 4.927 123.412 118.600 -0.192 0.000 2.347 40 c HA 0.552 5.243 4.570 0.202 0.000 0.353 40 c C -0.104 173.911 174.090 -0.125 0.000 1.273 40 c CA -0.786 55.402 56.329 -0.235 0.000 1.861 40 c CB -1.231 41.195 42.510 -0.140 0.000 2.420 40 c HN 0.571 nan 8.230 nan 0.000 0.542 41 F N 2.113 122.068 119.950 0.008 0.000 2.444 41 F HA 0.241 4.857 4.527 0.149 0.000 0.331 41 F C 1.431 177.192 175.800 -0.063 0.000 1.167 41 F CA -0.563 57.435 58.000 -0.003 0.000 1.262 41 F CB 0.495 39.524 39.000 0.048 0.000 1.196 41 F HN 0.603 nan 8.300 nan 0.000 0.583 42 K N 0.266 120.709 120.400 0.072 0.000 2.099 42 K HA -0.051 4.390 4.320 0.202 0.000 0.203 42 K C 1.154 177.569 176.600 -0.310 0.000 1.047 42 K CA 1.151 57.293 56.287 -0.241 0.000 0.963 42 K CB -0.040 32.141 32.500 -0.532 0.000 0.759 42 K HN 0.579 nan 8.250 nan 0.000 0.451 43 Y N 0.135 120.494 120.300 0.098 0.000 2.464 43 Y HA 0.186 4.855 4.550 0.197 0.000 0.288 43 Y C 0.639 176.598 175.900 0.099 0.000 1.133 43 Y CA -0.431 57.712 58.100 0.072 0.000 1.223 43 Y CB 0.241 38.722 38.460 0.036 0.000 1.187 43 Y HN -0.291 nan 8.280 nan 0.000 0.539 44 V N 2.787 122.867 119.914 0.277 0.000 2.637 44 V HA -0.022 4.220 4.120 0.202 0.000 0.296 44 V C -0.199 176.082 176.094 0.312 0.000 1.046 44 V CA -0.459 62.000 62.300 0.265 0.000 1.066 44 V CB 0.588 32.531 31.823 0.199 0.000 0.968 44 V HN 0.199 nan 8.190 nan 0.000 0.483 45 D N 4.768 125.328 120.400 0.266 0.000 2.688 45 D HA 0.523 5.284 4.640 0.202 0.000 0.228 45 D C 0.214 176.689 176.300 0.291 0.000 1.116 45 D CA 0.520 54.664 54.000 0.241 0.000 1.023 45 D CB 0.609 41.534 40.800 0.209 0.000 1.100 45 D HN 0.738 nan 8.370 nan 0.000 0.487 46 A N 0.128 123.143 122.820 0.325 0.000 2.586 46 A HA 0.846 5.287 4.320 0.202 0.000 0.290 46 A C -1.620 175.936 177.584 -0.048 0.000 1.086 46 A CA -0.628 51.578 52.037 0.282 0.000 0.665 46 A CB 1.597 20.841 19.000 0.406 0.000 1.279 46 A HN 0.271 nan 8.150 nan 0.000 0.423 47 A N 0.200 122.921 122.820 -0.165 0.000 2.520 47 A HA 0.794 5.235 4.320 0.202 0.000 0.298 47 A C -0.142 177.243 177.584 -0.332 0.000 1.051 47 A CA 0.222 51.977 52.037 -0.471 0.000 0.690 47 A CB 1.121 20.037 19.000 -0.139 0.000 1.281 47 A HN 2.244 nan 8.150 nan 0.000 0.402 48 S N 0.752 116.212 115.700 -0.399 0.000 2.565 48 S HA 0.810 5.401 4.470 0.202 0.000 0.274 48 S C 0.052 174.636 174.600 -0.026 0.000 1.309 48 S CA 0.152 58.300 58.200 -0.086 0.000 1.043 48 S CB 1.362 64.566 63.200 0.006 0.000 0.939 48 S HN 2.243 nan 8.310 nan 0.000 0.504 49 A N 2.052 124.903 122.820 0.052 0.000 2.594 49 A HA 0.779 5.220 4.320 0.202 0.000 0.295 49 A C -0.143 177.514 177.584 0.122 0.000 1.071 49 A CA -0.854 51.222 52.037 0.065 0.000 0.685 49 A CB 1.197 20.228 19.000 0.053 0.000 1.285 49 A HN 1.192 nan 8.150 nan 0.000 0.405 50 T N 0.093 114.705 114.554 0.097 0.000 2.795 50 T HA 0.737 5.208 4.350 0.202 0.000 0.282 50 T C -0.498 174.284 174.700 0.136 0.000 0.980 50 T CA -0.437 61.736 62.100 0.122 0.000 1.012 50 T CB 0.350 69.258 68.868 0.067 0.000 0.936 50 T HN 0.580 nan 8.240 nan 0.000 0.457 51 L N 3.186 124.540 121.223 0.219 0.000 2.455 51 L HA 0.481 4.942 4.340 0.202 0.000 0.264 51 L C -0.272 176.683 176.870 0.142 0.000 0.968 51 L CA -1.276 53.642 54.840 0.130 0.000 0.827 51 L CB 2.148 44.206 42.059 -0.002 0.000 1.317 51 L HN 0.798 nan 8.230 nan 0.000 0.407 52 N N 0.477 119.212 118.700 0.058 0.000 2.364 52 N HA 0.121 4.982 4.740 0.202 0.000 0.264 52 N C 0.437 175.954 175.510 0.012 0.000 1.263 52 N CA -0.473 52.608 53.050 0.051 0.000 0.959 52 N CB 0.589 39.094 38.487 0.030 0.000 1.204 52 N HN 0.584 nan 8.380 nan 0.000 0.550 53 E N -0.721 119.490 120.200 0.017 0.000 2.110 53 E HA -0.228 4.243 4.350 0.202 0.000 0.193 53 E C 1.328 177.904 176.600 -0.040 0.000 0.988 53 E CA 1.115 57.510 56.400 -0.008 0.000 0.804 53 E CB -0.017 29.690 29.700 0.011 0.000 0.745 53 E HN 0.663 nan 8.360 nan 0.000 0.458 54 K N 0.731 121.113 120.400 -0.029 0.000 2.057 54 K HA -0.103 4.338 4.320 0.202 0.000 0.206 54 K C 2.016 178.582 176.600 -0.058 0.000 1.050 54 K CA 1.186 57.451 56.287 -0.037 0.000 0.935 54 K CB -0.123 32.363 32.500 -0.023 0.000 0.715 54 K HN 0.070 nan 8.250 nan 0.000 0.439 55 A N 0.515 123.299 122.820 -0.061 0.000 1.908 55 A HA -0.145 4.296 4.320 0.202 0.000 0.218 55 A C 2.255 179.755 177.584 -0.141 0.000 1.181 55 A CA 1.938 53.924 52.037 -0.084 0.000 0.627 55 A CB -0.871 18.089 19.000 -0.067 0.000 0.818 55 A HN 0.170 nan 8.150 nan 0.000 0.445 56 V N -0.208 119.590 119.914 -0.194 0.000 2.287 56 V HA -0.302 3.939 4.120 0.202 0.000 0.248 56 V C 2.494 178.478 176.094 -0.182 0.000 1.053 56 V CA 2.427 64.559 62.300 -0.281 0.000 1.027 56 V CB -0.796 30.797 31.823 -0.383 0.000 0.646 56 V HN 0.736 nan 8.190 nan 0.000 0.447 57 E N -0.119 120.007 120.200 -0.123 0.000 2.077 57 E HA -0.250 4.221 4.350 0.202 0.000 0.193 57 E C 2.264 178.813 176.600 -0.085 0.000 0.989 57 E CA 1.560 57.907 56.400 -0.087 0.000 0.800 57 E CB -0.053 29.611 29.700 -0.060 0.000 0.746 57 E HN 0.688 nan 8.360 nan 0.000 0.452 58 E N -0.015 120.135 120.200 -0.084 0.000 2.150 58 E HA -0.147 4.324 4.350 0.202 0.000 0.193 58 E C 2.166 178.708 176.600 -0.097 0.000 0.985 58 E CA 0.586 56.941 56.400 -0.074 0.000 0.814 58 E CB 0.070 29.733 29.700 -0.062 0.000 0.752 58 E HN 0.280 nan 8.360 nan 0.000 0.466 59 L N 0.844 121.988 121.223 -0.131 0.000 2.056 59 L HA -0.164 4.297 4.340 0.202 0.000 0.207 59 L C 2.252 179.019 176.870 -0.172 0.000 1.078 59 L CA 1.137 55.873 54.840 -0.173 0.000 0.749 59 L CB -0.162 41.763 42.059 -0.223 0.000 0.901 59 L HN -0.010 nan 8.230 nan 0.000 0.433 60 K N 0.075 120.388 120.400 -0.144 0.000 2.209 60 K HA -0.172 4.269 4.320 0.202 0.000 0.204 60 K C 1.797 178.344 176.600 -0.089 0.000 1.048 60 K CA 1.135 57.354 56.287 -0.113 0.000 0.940 60 K CB 0.011 32.458 32.500 -0.088 0.000 0.729 60 K HN 0.254 nan 8.250 nan 0.000 0.451 61 K N 0.518 120.869 120.400 -0.081 0.000 2.393 61 K HA 0.001 4.442 4.320 0.202 0.000 0.193 61 K C 0.185 176.749 176.600 -0.061 0.000 1.026 61 K CA 0.015 56.266 56.287 -0.060 0.000 1.064 61 K CB 0.334 32.806 32.500 -0.047 0.000 0.833 61 K HN 0.053 nan 8.250 nan 0.000 0.521 62 D N 1.310 121.658 120.400 -0.087 0.000 2.317 62 D HA 0.050 4.811 4.640 0.202 0.000 0.252 62 D C -1.983 174.265 176.300 -0.087 0.000 1.174 62 D CA -2.063 51.887 54.000 -0.083 0.000 0.866 62 D CB 1.586 42.319 40.800 -0.112 0.000 1.127 62 D HN -0.138 nan 8.370 nan 0.000 0.467 63 P HA -0.092 nan 4.420 nan 0.000 0.222 63 P C 1.075 178.356 177.300 -0.032 0.000 1.142 63 P CA 0.757 63.844 63.100 -0.022 0.000 0.788 63 P CB 0.334 32.044 31.700 0.017 0.000 0.767 64 S N -1.349 114.301 115.700 -0.084 0.000 2.447 64 S HA -0.019 4.573 4.470 0.202 0.000 0.233 64 S C 0.950 175.358 174.600 -0.320 0.000 1.006 64 S CA 0.550 58.617 58.200 -0.222 0.000 0.957 64 S CB -0.371 62.572 63.200 -0.428 0.000 0.773 64 S HN -0.019 nan 8.310 nan 0.000 0.507 65 V N 1.741 121.460 119.914 -0.326 0.000 2.383 65 V HA 0.476 4.718 4.120 0.202 0.000 0.275 65 V C 0.956 176.866 176.094 -0.307 0.000 1.036 65 V CA -0.329 61.681 62.300 -0.484 0.000 0.889 65 V CB 1.021 32.562 31.823 -0.470 0.000 0.985 65 V HN 0.309 nan 8.190 nan 0.000 0.459 66 A N 5.230 127.842 122.820 -0.347 0.000 1.975 66 A HA 0.272 4.713 4.320 0.202 0.000 0.215 66 A C 0.545 178.109 177.584 -0.032 0.000 1.170 66 A CA 1.193 53.138 52.037 -0.153 0.000 0.656 66 A CB 0.067 19.013 19.000 -0.090 0.000 0.821 66 A HN 1.101 nan 8.150 nan 0.000 0.449 67 Y N -4.981 115.234 120.300 -0.141 0.000 2.662 67 Y HA 0.591 5.227 4.550 0.143 0.000 0.334 67 Y C -1.412 174.410 175.900 -0.130 0.000 1.185 67 Y CA -1.895 56.145 58.100 -0.100 0.000 1.074 67 Y CB 0.693 39.130 38.460 -0.039 0.000 1.330 67 Y HN -0.090 nan 8.280 nan 0.000 0.458 68 V N 2.367 122.358 119.914 0.129 0.000 2.483 68 V HA 0.560 4.801 4.120 0.202 0.000 0.297 68 V C -0.743 175.474 176.094 0.205 0.000 1.027 68 V CA -0.628 61.715 62.300 0.072 0.000 0.855 68 V CB 1.326 33.071 31.823 -0.130 0.000 0.995 68 V HN 0.866 nan 8.190 nan 0.000 0.424 69 E N 3.082 123.469 120.200 0.312 0.000 2.343 69 E HA 0.604 5.076 4.350 0.202 0.000 0.270 69 E C -0.998 175.807 176.600 0.342 0.000 0.895 69 E CA -0.990 55.577 56.400 0.277 0.000 0.767 69 E CB 2.393 32.201 29.700 0.180 0.000 1.248 69 E HN 0.588 nan 8.360 nan 0.000 0.440 70 E N 0.976 121.307 120.200 0.219 0.000 2.392 70 E HA -0.008 4.463 4.350 0.202 0.000 0.264 70 E C -0.728 175.901 176.600 0.049 0.000 1.024 70 E CA -0.058 56.361 56.400 0.031 0.000 0.903 70 E CB 0.617 30.296 29.700 -0.035 0.000 0.963 70 E HN 0.390 nan 8.360 nan 0.000 0.432 71 D N 3.275 123.664 120.400 -0.019 0.000 2.558 71 D HA 0.003 4.764 4.640 0.202 0.000 0.221 71 D C -0.209 176.124 176.300 0.055 0.000 1.143 71 D CA -0.206 53.833 54.000 0.065 0.000 1.010 71 D CB -0.122 40.713 40.800 0.058 0.000 1.068 71 D HN 0.258 nan 8.370 nan 0.000 0.511 72 K N 1.060 121.516 120.400 0.095 0.000 2.120 72 K HA 0.246 4.688 4.320 0.202 0.000 0.245 72 K C -0.430 176.237 176.600 0.112 0.000 1.024 72 K CA -0.723 55.594 56.287 0.051 0.000 0.906 72 K CB 0.915 33.411 32.500 -0.005 0.000 1.051 72 K HN 0.028 nan 8.250 nan 0.000 0.491 73 L N 1.887 123.115 121.223 0.007 0.000 2.312 73 L HA 0.309 4.770 4.340 0.202 0.000 0.281 73 L C -0.825 175.998 176.870 -0.078 0.000 1.070 73 L CA -0.247 54.620 54.840 0.044 0.000 0.805 73 L CB 0.172 42.230 42.059 -0.001 0.000 1.174 73 L HN 0.527 nan 8.230 nan 0.000 0.434 74 Y N 2.914 123.213 120.300 -0.002 0.000 2.429 74 Y HA 0.676 5.343 4.550 0.196 0.000 0.342 74 Y C 0.164 176.062 175.900 -0.003 0.000 1.004 74 Y CA -0.758 57.340 58.100 -0.003 0.000 1.075 74 Y CB 1.806 40.264 38.460 -0.003 0.000 1.214 74 Y HN 0.440 nan 8.280 nan 0.000 0.455 75 R N 1.217 121.778 120.500 0.101 0.000 2.744 75 R HA 0.718 5.179 4.340 0.202 0.000 0.279 75 R C -0.927 175.406 176.300 0.056 0.000 0.977 75 R CA -1.310 54.826 56.100 0.059 0.000 0.906 75 R CB 1.887 32.196 30.300 0.015 0.000 1.197 75 R HN 0.782 nan 8.270 nan 0.000 0.463 76 A N 2.778 125.623 122.820 0.042 0.000 2.567 76 A HA 0.039 4.481 4.320 0.202 0.000 0.240 76 A C 0.354 177.951 177.584 0.022 0.000 1.053 76 A CA 0.241 52.296 52.037 0.031 0.000 0.755 76 A CB -0.122 18.891 19.000 0.022 0.000 0.978 76 A HN 0.686 nan 8.150 nan 0.000 0.507 77 L N 3.276 124.512 121.223 0.021 0.000 2.990 77 L HA 0.140 4.601 4.340 0.202 0.000 0.231 77 L C 0.082 176.958 176.870 0.010 0.000 1.341 77 L CA -0.123 54.725 54.840 0.015 0.000 1.208 77 L CB -0.422 41.647 42.059 0.017 0.000 1.571 77 L HN 0.664 nan 8.230 nan 0.000 0.453 78 S N -0.002 115.703 115.700 0.009 0.000 2.489 78 S HA 0.808 5.399 4.470 0.202 0.000 0.291 78 S C 0.159 174.761 174.600 0.004 0.000 1.151 78 S CA -0.747 57.456 58.200 0.006 0.000 1.082 78 S CB 2.446 65.650 63.200 0.006 0.000 1.019 78 S HN 0.336 nan 8.310 nan 0.000 0.492 79 A N 0.000 122.821 122.820 0.002 0.000 0.000 79 A HA 0.000 4.441 4.320 0.202 0.000 0.000 79 A CA 0.000 52.038 52.037 0.001 0.000 0.000 79 A CB 0.000 19.000 19.000 0.000 0.000 0.000 79 A HN 0.000 nan 8.150 nan 0.000 0.000