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_D 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 0.000 176.658 176.600 0.097 0.000 0.988 2 K CA 0.000 56.357 56.287 0.117 0.000 0.838 2 K CB 0.000 32.608 32.500 0.180 0.000 1.064 5 K N 2.275 122.809 120.400 0.223 0.000 2.542 5 K HA 0.362 4.682 4.320 0.000 0.000 0.259 5 K C -1.577 174.993 176.600 -0.050 0.000 0.932 5 K CA -0.845 55.371 56.287 -0.119 0.000 0.820 5 K CB 1.798 33.860 32.500 -0.730 0.000 1.345 5 K HN 0.343 nan 8.250 nan 0.000 0.432 6 L N 4.676 125.845 121.223 -0.090 0.000 2.380 6 L HA 0.122 4.462 4.340 0.000 0.000 0.273 6 L C 1.086 177.941 176.870 -0.025 0.000 1.138 6 L CA 0.428 55.261 54.840 -0.011 0.000 0.832 6 L CB 1.459 43.511 42.059 -0.012 0.000 1.124 6 L HN 0.707 nan 8.230 nan 0.000 0.454 7 V N 3.768 123.710 119.914 0.048 0.000 2.439 7 V HA -0.326 3.794 4.120 0.000 0.000 0.253 7 V C 2.318 178.394 176.094 -0.028 0.000 1.074 7 V CA 2.202 64.513 62.300 0.019 0.000 1.076 7 V CB -0.740 31.081 31.823 -0.004 0.000 0.664 7 V HN 0.907 nan 8.190 nan 0.000 0.461 8 K N -0.368 120.009 120.400 -0.039 0.000 2.280 8 K HA -0.181 4.139 4.320 0.000 0.000 0.202 8 K C 1.336 177.875 176.600 -0.102 0.000 1.047 8 K CA 1.405 57.662 56.287 -0.050 0.000 0.942 8 K CB -0.081 32.407 32.500 -0.020 0.000 0.739 8 K HN 0.467 nan 8.250 nan 0.000 0.457 9 D N -0.417 119.871 120.400 -0.188 0.000 2.340 9 D HA -0.015 4.625 4.640 0.000 0.000 0.220 9 D C 0.962 176.974 176.300 -0.481 0.000 1.039 9 D CA 0.297 54.117 54.000 -0.300 0.000 0.866 9 D CB 0.120 40.712 40.800 -0.346 0.000 0.913 9 D HN 0.107 nan 8.370 nan 0.000 0.523 10 F N 1.324 120.972 119.950 -0.502 0.000 2.012 10 F HA 0.218 4.745 4.527 0.000 0.000 0.289 10 F C 1.999 177.653 175.800 -0.244 0.000 1.207 10 F CA 1.666 59.261 58.000 -0.674 0.000 1.144 10 F CB -0.503 37.761 39.000 -1.227 0.000 0.992 10 F HN 0.094 nan 8.300 nan 0.000 0.485 11 G N -0.416 108.417 108.800 0.055 0.000 2.483 11 G HA2 -0.177 3.784 3.960 0.000 0.000 0.521 11 G HA3 -0.177 3.784 3.960 0.000 0.000 0.521 11 G C -0.362 174.651 174.900 0.188 0.000 1.278 11 G CA -0.169 44.997 45.100 0.109 0.000 0.965 11 G HN 0.162 nan 8.290 nan 0.000 0.504 12 D N 0.501 120.973 120.400 0.120 0.000 2.218 12 D HA -0.017 4.623 4.640 0.000 0.000 0.204 12 D C 1.975 178.328 176.300 0.089 0.000 0.976 12 D CA 1.710 55.768 54.000 0.098 0.000 0.853 12 D CB -0.167 40.664 40.800 0.052 0.000 0.939 12 D HN 0.610 nan 8.370 nan 0.000 0.481 13 D N -0.860 119.574 120.400 0.058 0.000 2.363 13 D HA -0.137 4.503 4.640 0.000 0.000 0.226 13 D C -0.040 176.169 176.300 -0.152 0.000 1.020 13 D CA 0.049 54.005 54.000 -0.072 0.000 0.892 13 D CB -0.597 40.099 40.800 -0.172 0.000 0.900 13 D HN 0.211 nan 8.370 nan 0.000 0.531 14 Y N -0.057 120.310 120.300 0.111 0.000 2.446 14 Y HA 0.458 5.007 4.550 -0.000 0.000 0.338 14 Y C 0.502 176.502 175.900 0.166 0.000 1.055 14 Y CA -0.837 57.365 58.100 0.170 0.000 1.101 14 Y CB 2.189 40.783 38.460 0.223 0.000 1.221 14 Y HN -0.341 nan 8.280 nan 0.000 0.460 15 T N 4.079 118.827 114.554 0.322 0.000 2.779 15 T HA 0.327 4.677 4.350 0.000 0.000 0.280 15 T C -1.124 173.622 174.700 0.076 0.000 0.987 15 T CA -0.582 61.620 62.100 0.170 0.000 0.966 15 T CB 0.781 69.715 68.868 0.110 0.000 0.933 15 T HN 0.354 nan 8.240 nan 0.000 0.442 16 L N 4.860 126.060 121.223 -0.038 0.000 2.319 16 L HA 0.553 4.893 4.340 0.000 0.000 0.280 16 L C -1.164 175.590 176.870 -0.194 0.000 1.099 16 L CA -0.203 54.464 54.840 -0.288 0.000 0.828 16 L CB -0.038 41.839 42.059 -0.304 0.000 1.150 16 L HN 0.477 nan 8.230 nan 0.000 0.442 17 I N 5.100 125.533 120.570 -0.228 0.000 2.382 17 I HA 0.341 4.511 4.170 0.000 0.000 0.286 17 I C 0.331 176.376 176.117 -0.119 0.000 1.002 17 I CA -0.019 61.202 61.300 -0.131 0.000 1.135 17 I CB 1.784 39.721 38.000 -0.105 0.000 1.288 17 I HN 0.769 nan 8.210 nan 0.000 0.448 18 Q N 2.947 122.711 119.800 -0.060 0.000 2.322 18 Q HA 0.205 4.545 4.340 0.000 0.000 0.250 18 Q C 0.166 176.198 176.000 0.053 0.000 0.853 18 Q CA -0.011 55.799 55.803 0.013 0.000 0.951 18 Q CB -0.250 28.497 28.738 0.016 0.000 1.114 18 Q HN 0.532 nan 8.270 nan 0.000 0.523 19 D N 1.193 121.601 120.400 0.012 0.000 2.472 19 D HA -0.004 4.636 4.640 0.000 0.000 0.248 19 D C 1.084 177.412 176.300 0.045 0.000 1.174 19 D CA 0.780 54.790 54.000 0.017 0.000 0.883 19 D CB 1.007 41.807 40.800 0.001 0.000 1.149 19 D HN 0.302 nan 8.370 nan 0.000 0.488 20 S N 3.482 119.223 115.700 0.069 0.000 2.368 20 S HA -0.326 4.144 4.470 0.000 0.000 0.226 20 S C 1.711 176.346 174.600 0.058 0.000 1.044 20 S CA 0.854 59.108 58.200 0.091 0.000 1.062 20 S CB -0.355 62.904 63.200 0.098 0.000 0.931 20 S HN 0.592 nan 8.310 nan 0.000 0.440 21 Q N 1.099 120.923 119.800 0.040 0.000 2.124 21 Q HA -0.023 4.317 4.340 0.000 0.000 0.202 21 Q C 2.223 178.242 176.000 0.032 0.000 0.977 21 Q CA 1.728 57.551 55.803 0.033 0.000 0.850 21 Q CB -0.496 28.257 28.738 0.024 0.000 0.901 21 Q HN 0.873 nan 8.270 nan 0.000 0.429 22 E N -0.211 120.005 120.200 0.026 0.000 2.046 22 E HA -0.106 4.244 4.350 0.000 0.000 0.190 22 E C 2.063 178.674 176.600 0.018 0.000 0.982 22 E CA 0.735 57.148 56.400 0.022 0.000 0.800 22 E CB 0.263 29.970 29.700 0.012 0.000 0.756 22 E HN 0.057 nan 8.360 nan 0.000 0.449 23 V N 1.861 121.783 119.914 0.014 0.000 2.231 23 V HA -0.333 3.787 4.120 0.000 0.000 0.248 23 V C 2.555 178.660 176.094 0.017 0.000 1.054 23 V CA 2.327 64.628 62.300 0.001 0.000 1.015 23 V CB -0.567 31.265 31.823 0.016 0.000 0.638 23 V HN 0.315 nan 8.190 nan 0.000 0.444 24 K N -0.215 120.205 120.400 0.034 0.000 2.113 24 K HA -0.234 4.086 4.320 0.000 0.000 0.208 24 K C 2.131 178.764 176.600 0.056 0.000 1.047 24 K CA 1.660 57.972 56.287 0.042 0.000 0.928 24 K CB -0.301 32.226 32.500 0.044 0.000 0.716 24 K HN 0.465 nan 8.250 nan 0.000 0.446 25 A N 1.383 124.239 122.820 0.059 0.000 1.877 25 A HA -0.141 4.179 4.320 0.000 0.000 0.216 25 A C 2.082 179.745 177.584 0.132 0.000 1.186 25 A CA 1.535 53.622 52.037 0.084 0.000 0.620 25 A CB -0.530 18.509 19.000 0.065 0.000 0.822 25 A HN 0.327 nan 8.150 nan 0.000 0.443 26 I N -0.284 120.345 120.570 0.099 0.000 2.179 26 I HA -0.268 3.903 4.170 0.000 0.000 0.242 26 I C 2.390 178.599 176.117 0.153 0.000 1.088 26 I CA 1.158 62.532 61.300 0.123 0.000 1.357 26 I CB -0.425 37.526 38.000 -0.082 0.000 1.051 26 I HN 0.281 nan 8.210 nan 0.000 0.409 27 L N 0.358 121.629 121.223 0.079 0.000 2.042 27 L HA -0.232 4.108 4.340 0.000 0.000 0.210 27 L C 2.548 179.469 176.870 0.085 0.000 1.076 27 L CA 1.586 56.466 54.840 0.066 0.000 0.749 27 L CB -0.644 41.439 42.059 0.041 0.000 0.893 27 L HN 0.284 nan 8.230 nan 0.000 0.432 28 E N -0.906 119.355 120.200 0.101 0.000 2.072 28 E HA -0.258 4.092 4.350 0.000 0.000 0.191 28 E C 2.055 178.729 176.600 0.123 0.000 0.985 28 E CA 1.253 57.709 56.400 0.094 0.000 0.801 28 E CB -0.234 29.522 29.700 0.092 0.000 0.750 28 E HN 0.436 nan 8.360 nan 0.000 0.452 29 Y N 1.932 122.269 120.300 0.061 0.000 2.256 29 Y HA -0.169 4.382 4.550 0.001 0.000 0.288 29 Y C 1.980 177.927 175.900 0.078 0.000 1.155 29 Y CA 1.570 59.721 58.100 0.084 0.000 1.203 29 Y CB -0.005 38.544 38.460 0.148 0.000 0.980 29 Y HN 0.063 nan 8.280 nan 0.000 0.530 30 I N -3.379 117.226 120.570 0.058 0.000 3.883 30 I HA 0.440 4.611 4.170 0.000 0.000 0.326 30 I C 1.444 177.537 176.117 -0.039 0.000 1.283 30 I CA 0.617 61.895 61.300 -0.035 0.000 1.161 30 I CB -0.258 37.784 38.000 0.070 0.000 1.012 30 I HN 0.206 nan 8.210 nan 0.000 0.421 31 G N 1.882 110.670 108.800 -0.020 0.000 2.160 31 G HA2 -0.298 3.662 3.960 0.000 0.000 0.251 31 G HA3 -0.298 3.662 3.960 0.000 0.000 0.251 31 G C 0.225 175.124 174.900 -0.003 0.000 1.008 31 G CA 0.477 45.567 45.100 -0.017 0.000 0.724 31 G HN 0.618 nan 8.290 nan 0.000 0.514 32 S N -0.613 115.095 115.700 0.012 0.000 2.525 32 S HA 0.548 5.018 4.470 0.000 0.000 0.278 32 S C 1.031 175.640 174.600 0.014 0.000 1.234 32 S CA -0.102 58.107 58.200 0.014 0.000 1.058 32 S CB 0.967 64.183 63.200 0.028 0.000 0.983 32 S HN 0.315 nan 8.310 nan 0.000 0.495 33 E N 2.039 122.242 120.200 0.005 0.000 2.501 33 E HA 0.127 4.477 4.350 0.000 0.000 0.200 33 E C -0.142 176.456 176.600 -0.005 0.000 1.016 33 E CA -0.176 56.225 56.400 0.000 0.000 0.921 33 E CB 0.382 30.078 29.700 -0.007 0.000 1.034 33 E HN 0.618 nan 8.360 nan 0.000 0.468 34 E N 1.283 121.486 120.200 0.005 0.000 2.392 34 E HA 0.079 4.429 4.350 0.000 0.000 0.259 34 E C -0.030 176.576 176.600 0.011 0.000 1.108 34 E CA 0.365 56.767 56.400 0.004 0.000 0.916 34 E CB 0.681 30.419 29.700 0.064 0.000 0.989 34 E HN 0.155 nan 8.360 nan 0.000 0.432 35 E N 1.803 121.995 120.200 -0.014 0.000 3.898 35 E HA 0.220 4.570 4.350 0.000 0.000 0.219 35 E C -2.126 174.398 176.600 -0.126 0.000 1.207 35 E CA -1.325 55.043 56.400 -0.053 0.000 1.240 35 E CB 0.938 30.594 29.700 -0.074 0.000 1.239 35 E HN 0.269 nan 8.360 nan 0.000 0.422 36 P HA 0.018 nan 4.420 nan 0.000 0.272 36 P C 0.259 177.407 177.300 -0.253 0.000 1.230 36 P CA -0.123 62.919 63.100 -0.097 0.000 0.788 36 P CB 1.295 32.976 31.700 -0.033 0.000 0.949 37 H N -0.445 118.486 119.070 -0.231 0.000 2.525 37 H HA 0.367 4.923 4.556 0.001 0.000 0.275 37 H C 0.864 176.025 175.328 -0.279 0.000 0.984 37 H CA 0.736 56.509 56.048 -0.458 0.000 1.264 37 H CB 0.478 29.578 29.762 -1.103 0.000 1.432 37 H HN 0.537 nan 8.280 nan 0.000 0.549 38 A N 0.210 122.950 122.820 -0.134 0.000 2.583 38 A HA 0.678 4.998 4.320 0.000 0.000 0.289 38 A C -1.421 176.010 177.584 -0.254 0.000 1.151 38 A CA -0.613 51.324 52.037 -0.167 0.000 0.695 38 A CB 1.423 20.296 19.000 -0.212 0.000 1.290 38 A HN 0.100 nan 8.150 nan 0.000 0.419 39 L N -0.810 120.222 121.223 -0.319 0.000 2.415 39 L HA 0.655 4.995 4.340 0.000 0.000 0.256 39 L C -1.624 174.985 176.870 -0.434 0.000 1.010 39 L CA -0.349 54.312 54.840 -0.297 0.000 0.826 39 L CB 2.196 44.154 42.059 -0.168 0.000 1.405 39 L HN 0.642 nan 8.230 nan 0.000 0.410 40 F N 1.841 121.678 119.950 -0.188 0.000 2.427 40 F HA 0.605 5.132 4.527 0.000 0.000 0.348 40 F C 0.109 175.968 175.800 0.099 0.000 1.125 40 F CA -0.729 57.156 58.000 -0.193 0.000 0.989 40 F CB 1.981 40.543 39.000 -0.730 0.000 1.165 40 F HN 0.122 nan 8.300 nan 0.000 0.442 41 V N 1.059 121.149 119.914 0.293 0.000 2.919 41 V HA 0.688 4.808 4.120 0.000 0.000 0.316 41 V C -1.020 175.284 176.094 0.350 0.000 1.077 41 V CA -1.017 61.438 62.300 0.259 0.000 0.977 41 V CB 2.030 33.812 31.823 -0.068 0.000 1.039 41 V HN 0.728 nan 8.190 nan 0.000 0.441 42 K N 2.473 123.056 120.400 0.305 0.000 2.502 42 K HA 0.688 5.008 4.320 0.000 0.000 0.254 42 K C -1.635 175.079 176.600 0.191 0.000 0.947 42 K CA -0.594 55.771 56.287 0.130 0.000 0.834 42 K CB 2.142 34.608 32.500 -0.057 0.000 1.112 42 K HN 0.737 nan 8.250 nan 0.000 0.427 43 V N 2.616 122.619 119.914 0.149 0.000 2.509 43 V HA 0.714 4.834 4.120 0.000 0.000 0.284 43 V C 0.455 176.582 176.094 0.055 0.000 1.047 43 V CA -0.252 62.126 62.300 0.131 0.000 0.952 43 V CB 1.282 33.158 31.823 0.089 0.000 0.988 43 V HN 0.949 nan 8.190 nan 0.000 0.469 44 G N 2.152 110.978 108.800 0.044 0.000 2.752 44 G HA2 0.504 4.464 3.960 0.000 0.000 0.298 44 G HA3 0.504 4.464 3.960 0.000 0.000 0.298 44 G C -0.591 174.320 174.900 0.017 0.000 1.434 44 G CA -0.194 44.920 45.100 0.023 0.000 1.004 44 G HN 0.687 nan 8.290 nan 0.000 0.560 45 D N 0.054 120.457 120.400 0.006 0.000 2.800 45 D HA 0.023 4.663 4.640 0.000 0.000 0.232 45 D C 1.547 177.843 176.300 -0.006 0.000 1.137 45 D CA 2.804 56.806 54.000 0.004 0.000 0.718 45 D CB -0.930 39.879 40.800 0.015 0.000 1.084 45 D HN 2.191 nan 8.370 nan 0.000 0.432 46 G N -0.285 108.501 108.800 -0.024 0.000 2.198 46 G HA2 -0.248 3.712 3.960 0.000 0.000 0.260 46 G HA3 -0.248 3.712 3.960 0.000 0.000 0.260 46 G C -0.021 174.835 174.900 -0.073 0.000 1.025 46 G CA 0.503 45.575 45.100 -0.047 0.000 0.769 46 G HN 0.653 nan 8.290 nan 0.000 0.507 47 D N -2.139 118.216 120.400 -0.075 0.000 2.713 47 D HA 0.391 5.031 4.640 0.000 0.000 0.306 47 D C -0.997 175.271 176.300 -0.054 0.000 1.299 47 D CA -0.666 53.274 54.000 -0.101 0.000 0.823 47 D CB 0.507 41.324 40.800 0.029 0.000 1.353 47 D HN -0.085 nan 8.370 nan 0.000 0.447 48 Y N 2.044 122.408 120.300 0.107 0.000 2.486 48 Y HA 0.192 4.742 4.550 -0.001 0.000 0.348 48 Y C 1.774 177.745 175.900 0.117 0.000 1.000 48 Y CA -0.000 58.166 58.100 0.110 0.000 1.253 48 Y CB 0.776 39.323 38.460 0.146 0.000 1.140 48 Y HN 0.251 nan 8.280 nan 0.000 0.526 49 E N 2.313 122.664 120.200 0.251 0.000 2.047 49 E HA -0.102 4.248 4.350 0.000 0.000 0.191 49 E C -0.325 176.399 176.600 0.206 0.000 0.987 49 E CA 1.062 57.570 56.400 0.180 0.000 0.799 49 E CB 0.306 30.082 29.700 0.128 0.000 0.752 49 E HN 0.668 nan 8.360 nan 0.000 0.449 50 E N 0.004 120.366 120.200 0.271 0.000 2.314 50 E HA 0.437 4.787 4.350 0.000 0.000 0.272 50 E C -1.478 175.320 176.600 0.331 0.000 0.884 50 E CA -0.480 56.111 56.400 0.319 0.000 0.753 50 E CB 3.178 33.235 29.700 0.595 0.000 1.213 50 E HN -0.186 nan 8.360 nan 0.000 0.432 51 V N 2.415 122.429 119.914 0.167 0.000 2.569 51 V HA 0.423 4.543 4.120 0.000 0.000 0.301 51 V C -1.450 174.673 176.094 0.047 0.000 1.044 51 V CA -0.832 61.540 62.300 0.120 0.000 0.874 51 V CB 0.832 32.635 31.823 -0.033 0.000 1.002 51 V HN 0.615 nan 8.190 nan 0.000 0.424 52 W N 2.196 123.509 121.300 0.023 0.000 2.761 52 W HA 0.817 5.478 4.660 0.002 0.000 0.340 52 W C 0.415 176.788 176.519 -0.243 0.000 1.072 52 W CA -0.643 56.670 57.345 -0.054 0.000 1.215 52 W CB 2.172 31.662 29.460 0.050 0.000 1.420 52 W HN 0.742 nan 8.180 nan 0.000 0.519 53 G N 1.523 110.123 108.800 -0.332 0.000 2.511 53 G HA2 0.856 4.817 3.960 0.000 0.000 0.318 53 G HA3 0.856 4.817 3.960 0.000 0.000 0.318 53 G C -1.420 173.016 174.900 -0.773 0.000 1.210 53 G CA -1.083 43.667 45.100 -0.583 0.000 0.969 53 G HN 0.603 nan 8.290 nan 0.000 0.484 54 I N -2.231 118.101 120.570 -0.395 0.000 2.722 54 I HA 0.456 4.626 4.170 0.000 0.000 0.295 54 I C -1.138 174.957 176.117 -0.036 0.000 1.161 54 I CA -1.073 60.135 61.300 -0.152 0.000 1.032 54 I CB 2.916 40.874 38.000 -0.070 0.000 1.244 54 I HN 0.203 nan 8.210 nan 0.000 0.421 55 D N 3.284 123.748 120.400 0.106 0.000 2.519 55 D HA 0.145 4.785 4.640 0.000 0.000 0.238 55 D C -0.015 176.381 176.300 0.161 0.000 1.192 55 D CA 0.600 54.640 54.000 0.067 0.000 0.835 55 D CB 0.497 41.356 40.800 0.099 0.000 0.975 55 D HN 0.515 nan 8.370 nan 0.000 0.490 56 S N -0.790 114.943 115.700 0.056 0.000 2.549 56 S HA 0.314 4.784 4.470 0.000 0.000 0.280 56 S C 0.247 174.771 174.600 -0.128 0.000 1.109 56 S CA -0.607 57.597 58.200 0.008 0.000 0.905 56 S CB 0.741 64.002 63.200 0.102 0.000 1.081 56 S HN -0.111 nan 8.310 nan 0.000 0.477 57 F N 2.368 122.299 119.950 -0.031 0.000 2.456 57 F HA 0.156 4.683 4.527 -0.000 0.000 0.298 57 F C 1.036 176.748 175.800 -0.147 0.000 1.104 57 F CA 0.400 58.344 58.000 -0.093 0.000 1.435 57 F CB 0.186 39.109 39.000 -0.129 0.000 1.078 57 F HN 0.451 nan 8.300 nan 0.000 0.546 58 V N -1.821 118.087 119.914 -0.011 0.000 2.555 58 V HA 0.497 4.617 4.120 0.000 0.000 0.302 58 V C -2.482 173.456 176.094 -0.261 0.000 1.038 58 V CA -2.337 59.846 62.300 -0.194 0.000 0.887 58 V CB 1.631 33.248 31.823 -0.342 0.000 0.991 58 V HN -0.134 nan 8.190 nan 0.000 0.434 59 P HA 0.222 nan 4.420 nan 0.000 0.230 59 P C -0.712 176.468 177.300 -0.201 0.000 1.791 59 P CA -0.152 62.865 63.100 -0.138 0.000 1.020 59 P CB -0.603 31.097 31.700 0.001 0.000 1.977 60 Y N 0.986 121.134 120.300 -0.253 0.000 2.597 60 Y HA -0.022 4.528 4.550 -0.000 0.000 0.336 60 Y C 2.076 177.673 175.900 -0.506 0.000 1.216 60 Y CA 0.649 58.429 58.100 -0.533 0.000 1.463 60 Y CB -0.229 37.551 38.460 -1.132 0.000 1.303 60 Y HN 0.236 nan 8.280 nan 0.000 0.576 61 N N 1.451 120.010 118.700 -0.234 0.000 2.364 61 N HA -0.177 4.563 4.740 0.000 0.000 0.183 61 N C 0.906 176.387 175.510 -0.049 0.000 1.022 61 N CA 0.865 53.854 53.050 -0.102 0.000 0.883 61 N CB -0.185 38.295 38.487 -0.013 0.000 0.965 61 N HN 0.646 nan 8.380 nan 0.000 0.438 62 F N -0.031 119.988 119.950 0.115 0.000 2.797 62 F HA 0.335 4.862 4.527 -0.000 0.000 0.302 62 F C 0.341 176.189 175.800 0.080 0.000 1.130 62 F CA -0.403 57.639 58.000 0.070 0.000 1.387 62 F CB -0.716 38.304 39.000 0.034 0.000 1.107 62 F HN -0.192 nan 8.300 nan 0.000 0.577 63 L N 1.147 122.446 121.223 0.126 0.000 2.453 63 L HA 0.315 4.656 4.340 0.000 0.000 0.261 63 L C 0.096 177.067 176.870 0.168 0.000 1.179 63 L CA -0.443 54.520 54.840 0.205 0.000 0.813 63 L CB 0.899 43.037 42.059 0.131 0.000 1.110 63 L HN 0.081 nan 8.230 nan 0.000 0.466 64 E N 0.829 121.144 120.200 0.192 0.000 2.145 64 E HA 0.533 4.883 4.350 0.000 0.000 0.270 64 E C -1.038 175.705 176.600 0.237 0.000 0.906 64 E CA -0.561 55.958 56.400 0.197 0.000 0.761 64 E CB 1.638 31.455 29.700 0.195 0.000 1.116 64 E HN 0.613 nan 8.360 nan 0.000 0.408 65 A N 3.827 126.800 122.820 0.254 0.000 2.304 65 A HA 0.516 4.836 4.320 0.000 0.000 0.301 65 A C -1.293 176.575 177.584 0.473 0.000 1.132 65 A CA -0.534 51.657 52.037 0.255 0.000 0.819 65 A CB 0.234 19.369 19.000 0.224 0.000 1.094 65 A HN 0.654 nan 8.150 nan 0.000 0.492 66 Y N -0.118 120.422 120.300 0.400 0.000 2.364 66 Y HA 0.696 5.246 4.550 0.000 0.000 0.340 66 Y C 0.147 176.127 175.900 0.133 0.000 0.975 66 Y CA -1.187 57.073 58.100 0.267 0.000 1.089 66 Y CB 0.967 39.496 38.460 0.115 0.000 1.192 66 Y HN 0.721 nan 8.280 nan 0.000 0.454 67 R N 3.601 124.024 120.500 -0.130 0.000 2.449 67 R HA 0.249 4.589 4.340 0.000 0.000 0.296 67 R C -0.143 175.988 176.300 -0.282 0.000 1.047 67 R CA 0.151 55.808 56.100 -0.739 0.000 1.018 67 R CB 0.421 30.019 30.300 -1.171 0.000 0.962 67 R HN 1.103 nan 8.270 nan 0.000 0.428 68 L N 2.618 123.686 121.223 -0.258 0.000 2.537 68 L HA 0.280 4.620 4.340 0.000 0.000 0.224 68 L C 0.894 177.700 176.870 -0.105 0.000 1.065 68 L CA 0.268 55.056 54.840 -0.087 0.000 0.860 68 L CB 0.094 42.144 42.059 -0.015 0.000 1.086 68 L HN 0.507 nan 8.230 nan 0.000 0.482 69 K N 0.000 120.302 120.400 -0.163 0.000 0.000 69 K HA 0.000 4.320 4.320 0.000 0.000 0.000 69 K CA 0.000 56.238 56.287 -0.082 0.000 0.000 69 K CB 0.000 32.510 32.500 0.016 0.000 0.000 69 K HN 0.000 nan 8.250 nan 0.000 0.000