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 2xew_1_G DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGG 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.226 176.300 -0.123 0.000 0.000 1 M CA 0.000 55.250 55.300 -0.083 0.000 0.000 1 M CB 0.000 32.552 32.600 -0.080 0.000 0.000 2 Q N 2.310 122.011 119.800 -0.165 0.000 2.322 2 Q HA 0.831 5.171 4.340 -0.000 0.000 0.265 2 Q C -1.551 174.199 176.000 -0.417 0.000 0.985 2 Q CA -0.812 54.825 55.803 -0.276 0.000 0.849 2 Q CB 1.880 30.450 28.738 -0.281 0.000 1.274 2 Q HN 0.704 nan 8.270 nan 0.000 0.449 3 I N -0.579 119.707 120.570 -0.473 0.000 3.002 3 I HA 0.657 4.827 4.170 -0.000 0.000 0.310 3 I C -1.413 174.309 176.117 -0.659 0.000 1.087 3 I CA -1.288 59.703 61.300 -0.516 0.000 1.017 3 I CB 1.834 39.688 38.000 -0.244 0.000 1.226 3 I HN 0.453 nan 8.210 nan 0.000 0.443 4 F N 2.229 122.154 119.950 -0.042 0.000 2.492 4 F HA 0.715 5.242 4.527 -0.000 0.000 0.327 4 F C -0.254 175.502 175.800 -0.073 0.000 1.079 4 F CA -1.079 56.892 58.000 -0.048 0.000 0.967 4 F CB 2.094 41.067 39.000 -0.044 0.000 1.169 4 F HN 0.089 nan 8.300 nan 0.000 0.472 5 V N 2.730 122.710 119.914 0.111 0.000 2.409 5 V HA 0.360 4.480 4.120 -0.000 0.000 0.290 5 V C -0.465 175.645 176.094 0.026 0.000 1.017 5 V CA -1.053 61.262 62.300 0.025 0.000 0.841 5 V CB 1.539 33.368 31.823 0.011 0.000 1.003 5 V HN 0.670 nan 8.190 nan 0.000 0.426 6 K N 2.458 122.840 120.400 -0.030 0.000 2.164 6 K HA 0.647 4.967 4.320 -0.000 0.000 0.258 6 K C 0.336 177.002 176.600 0.109 0.000 0.951 6 K CA -0.527 55.779 56.287 0.032 0.000 0.844 6 K CB 2.046 34.560 32.500 0.022 0.000 1.099 6 K HN 0.826 nan 8.250 nan 0.000 0.435 7 T N -0.631 113.980 114.554 0.095 0.000 2.849 7 T HA 0.138 4.488 4.350 -0.000 0.000 0.284 7 T C 1.087 175.852 174.700 0.108 0.000 1.004 7 T CA -0.753 61.403 62.100 0.093 0.000 1.021 7 T CB 0.481 69.381 68.868 0.054 0.000 1.013 7 T HN 0.250 nan 8.240 nan 0.000 0.527 8 L N 1.201 122.467 121.223 0.071 0.000 2.642 8 L HA 0.071 4.411 4.340 -0.000 0.000 0.236 8 L C 2.500 179.384 176.870 0.024 0.000 1.169 8 L CA 1.427 56.287 54.840 0.032 0.000 0.851 8 L CB -1.497 40.560 42.059 -0.002 0.000 0.968 8 L HN 0.919 nan 8.230 nan 0.000 0.453 9 T N -1.864 112.710 114.554 0.033 0.000 3.044 9 T HA 0.299 4.649 4.350 -0.000 0.000 0.250 9 T C 1.463 176.178 174.700 0.026 0.000 1.081 9 T CA 0.776 62.889 62.100 0.022 0.000 1.040 9 T CB 0.269 69.147 68.868 0.018 0.000 0.962 9 T HN 0.511 nan 8.240 nan 0.000 0.506 10 G N 1.712 110.538 108.800 0.043 0.000 2.232 10 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.226 10 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.226 10 G C 0.122 175.040 174.900 0.028 0.000 0.996 10 G CA -0.380 44.743 45.100 0.038 0.000 0.626 10 G HN 0.467 nan 8.290 nan 0.000 0.509 11 K N 1.475 121.892 120.400 0.029 0.000 2.550 11 K HA 0.336 4.656 4.320 -0.000 0.000 0.280 11 K C -0.218 176.402 176.600 0.032 0.000 0.987 11 K CA 1.100 57.403 56.287 0.026 0.000 1.048 11 K CB 0.274 32.790 32.500 0.026 0.000 0.879 11 K HN 0.181 nan 8.250 nan 0.000 0.491 12 T N 3.717 118.289 114.554 0.031 0.000 2.824 12 T HA 0.455 4.805 4.350 -0.000 0.000 0.282 12 T C -0.116 174.626 174.700 0.070 0.000 0.993 12 T CA -0.667 61.462 62.100 0.048 0.000 0.967 12 T CB 0.722 69.606 68.868 0.027 0.000 0.960 12 T HN 0.325 nan 8.240 nan 0.000 0.441 13 I N 2.453 123.074 120.570 0.084 0.000 2.404 13 I HA 0.345 4.515 4.170 -0.000 0.000 0.293 13 I C 0.303 176.480 176.117 0.101 0.000 0.992 13 I CA -0.701 60.642 61.300 0.072 0.000 1.149 13 I CB 1.813 39.837 38.000 0.040 0.000 1.315 13 I HN 0.450 nan 8.210 nan 0.000 0.446 14 T N 7.012 121.614 114.554 0.081 0.000 2.744 14 T HA 0.519 4.869 4.350 -0.000 0.000 0.291 14 T C -0.398 174.275 174.700 -0.045 0.000 0.957 14 T CA -0.319 61.803 62.100 0.037 0.000 1.002 14 T CB 0.714 69.625 68.868 0.072 0.000 0.919 14 T HN 0.091 nan 8.240 nan 0.000 0.468 15 L N 3.165 124.317 121.223 -0.119 0.000 2.342 15 L HA 0.660 5.000 4.340 -0.000 0.000 0.271 15 L C 0.271 177.059 176.870 -0.137 0.000 1.008 15 L CA -0.662 54.115 54.840 -0.105 0.000 0.818 15 L CB 1.368 43.371 42.059 -0.093 0.000 1.296 15 L HN 0.799 nan 8.230 nan 0.000 0.427 16 E N 2.696 122.839 120.200 -0.096 0.000 2.133 16 E HA 0.695 5.045 4.350 -0.000 0.000 0.274 16 E C -0.752 175.802 176.600 -0.077 0.000 0.930 16 E CA -0.351 55.994 56.400 -0.092 0.000 0.770 16 E CB 1.513 31.173 29.700 -0.067 0.000 1.104 16 E HN 0.656 nan 8.360 nan 0.000 0.403 17 V N -1.216 118.648 119.914 -0.083 0.000 3.167 17 V HA 0.858 4.978 4.120 -0.000 0.000 0.310 17 V C -0.556 175.501 176.094 -0.062 0.000 1.207 17 V CA -1.161 61.098 62.300 -0.069 0.000 1.059 17 V CB 1.768 33.545 31.823 -0.077 0.000 1.079 17 V HN 0.731 nan 8.190 nan 0.000 0.446 18 E N 0.896 121.066 120.200 -0.050 0.000 2.221 18 E HA 0.483 4.833 4.350 -0.000 0.000 0.268 18 E C -2.333 174.240 176.600 -0.045 0.000 0.933 18 E CA -1.974 54.400 56.400 -0.044 0.000 0.809 18 E CB 2.165 31.845 29.700 -0.033 0.000 1.190 18 E HN 0.496 nan 8.360 nan 0.000 0.406 19 P HA -0.188 nan 4.420 nan 0.000 0.221 19 P C 0.935 178.214 177.300 -0.034 0.000 1.145 19 P CA 1.240 64.314 63.100 -0.042 0.000 0.795 19 P CB 0.166 31.844 31.700 -0.037 0.000 0.775 20 S N -3.015 112.667 115.700 -0.029 0.000 2.575 20 S HA 0.056 4.526 4.470 -0.000 0.000 0.215 20 S C 0.565 175.154 174.600 -0.018 0.000 0.966 20 S CA -0.321 57.865 58.200 -0.023 0.000 0.911 20 S CB -0.747 62.441 63.200 -0.021 0.000 0.780 20 S HN -0.021 nan 8.310 nan 0.000 0.514 21 D N 3.984 124.371 120.400 -0.021 0.000 2.455 21 D HA 0.200 4.840 4.640 -0.000 0.000 0.241 21 D C 0.773 177.071 176.300 -0.004 0.000 1.138 21 D CA 0.570 54.560 54.000 -0.016 0.000 0.877 21 D CB 1.226 42.011 40.800 -0.025 0.000 1.187 21 D HN 0.501 nan 8.370 nan 0.000 0.451 22 T N -0.664 113.893 114.554 0.004 0.000 2.828 22 T HA 0.140 4.489 4.350 -0.000 0.000 0.290 22 T C 1.795 176.511 174.700 0.027 0.000 1.019 22 T CA -0.883 61.231 62.100 0.023 0.000 1.031 22 T CB 0.748 69.629 68.868 0.021 0.000 1.001 22 T HN 0.132 nan 8.240 nan 0.000 0.531 23 I N 0.396 120.998 120.570 0.054 0.000 2.335 23 I HA -0.103 4.067 4.170 -0.000 0.000 0.251 23 I C 2.502 178.629 176.117 0.016 0.000 1.129 23 I CA 1.478 62.799 61.300 0.034 0.000 1.402 23 I CB -1.416 36.616 38.000 0.053 0.000 1.069 23 I HN 0.813 nan 8.210 nan 0.000 0.424 24 E N 1.638 121.850 120.200 0.020 0.000 2.072 24 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 24 E C 1.874 178.476 176.600 0.003 0.000 0.985 24 E CA 1.341 57.748 56.400 0.012 0.000 0.801 24 E CB -0.165 29.543 29.700 0.014 0.000 0.750 24 E HN 0.362 nan 8.360 nan 0.000 0.452 25 N N -0.116 118.585 118.700 0.001 0.000 2.149 25 N HA -0.138 4.602 4.740 -0.000 0.000 0.188 25 N C 1.819 177.322 175.510 -0.011 0.000 1.019 25 N CA 1.429 54.475 53.050 -0.006 0.000 0.857 25 N CB -0.311 38.171 38.487 -0.009 0.000 0.997 25 N HN 0.109 nan 8.380 nan 0.000 0.426 26 V N 1.504 121.410 119.914 -0.013 0.000 2.358 26 V HA -0.169 3.951 4.120 -0.000 0.000 0.246 26 V C 2.169 178.254 176.094 -0.015 0.000 1.047 26 V CA 1.434 63.721 62.300 -0.021 0.000 1.035 26 V CB -0.347 31.458 31.823 -0.029 0.000 0.658 26 V HN 0.284 nan 8.190 nan 0.000 0.452 27 K N 0.371 120.767 120.400 -0.008 0.000 2.097 27 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 27 K C 2.297 178.896 176.600 -0.003 0.000 1.049 27 K CA 1.386 57.671 56.287 -0.003 0.000 0.933 27 K CB -0.397 32.104 32.500 0.001 0.000 0.717 27 K HN 0.470 nan 8.250 nan 0.000 0.442 28 A N 1.862 124.680 122.820 -0.004 0.000 1.933 28 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 28 A C 1.854 179.435 177.584 -0.006 0.000 1.175 28 A CA 1.546 53.581 52.037 -0.004 0.000 0.628 28 A CB -0.253 18.745 19.000 -0.004 0.000 0.814 28 A HN 0.195 nan 8.150 nan 0.000 0.444 29 K N -0.465 119.929 120.400 -0.010 0.000 2.097 29 K HA 0.033 4.353 4.320 -0.000 0.000 0.205 29 K C 1.690 178.285 176.600 -0.009 0.000 1.050 29 K CA 1.356 57.636 56.287 -0.013 0.000 0.938 29 K CB -0.300 32.188 32.500 -0.020 0.000 0.718 29 K HN 0.519 nan 8.250 nan 0.000 0.442 30 I N 1.233 121.799 120.570 -0.007 0.000 2.315 30 I HA -0.293 3.877 4.170 -0.000 0.000 0.248 30 I C 2.778 178.896 176.117 0.001 0.000 1.117 30 I CA 1.153 62.452 61.300 -0.002 0.000 1.404 30 I CB -0.185 37.815 38.000 0.000 0.000 1.071 30 I HN 0.270 nan 8.210 nan 0.000 0.419 31 Q N 0.997 120.797 119.800 0.000 0.000 2.084 31 Q HA -0.256 4.084 4.340 -0.000 0.000 0.202 31 Q C 1.671 177.672 176.000 0.001 0.000 0.978 31 Q CA 1.907 57.711 55.803 0.001 0.000 0.844 31 Q CB 0.041 28.780 28.738 0.001 0.000 0.898 31 Q HN 0.424 nan 8.270 nan 0.000 0.426 32 D N 0.457 120.856 120.400 -0.001 0.000 2.123 32 D HA -0.160 4.480 4.640 -0.000 0.000 0.196 32 D C 1.557 177.857 176.300 -0.001 0.000 0.992 32 D CA 1.359 55.357 54.000 -0.002 0.000 0.833 32 D CB 0.006 40.803 40.800 -0.005 0.000 0.954 32 D HN 0.318 nan 8.370 nan 0.000 0.455 33 K N -0.209 120.191 120.400 -0.000 0.000 2.314 33 K HA 0.022 4.342 4.320 -0.000 0.000 0.198 33 K C 1.196 177.799 176.600 0.005 0.000 1.045 33 K CA 0.612 56.901 56.287 0.002 0.000 0.988 33 K CB 0.589 33.090 32.500 0.003 0.000 0.783 33 K HN 0.055 nan 8.250 nan 0.000 0.484 34 E N -1.288 118.915 120.200 0.005 0.000 2.500 34 E HA 0.089 4.439 4.350 -0.000 0.000 0.217 34 E C 0.967 177.571 176.600 0.006 0.000 0.848 34 E CA 0.643 57.048 56.400 0.007 0.000 1.217 34 E CB 1.327 31.033 29.700 0.010 0.000 1.217 34 E HN 0.307 nan 8.360 nan 0.000 0.573 35 G N 2.152 110.955 108.800 0.005 0.000 2.176 35 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.253 35 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.253 35 G C 0.302 175.205 174.900 0.005 0.000 0.979 35 G CA 0.300 45.402 45.100 0.004 0.000 0.641 35 G HN 0.225 nan 8.290 nan 0.000 0.530 36 I N 2.432 123.005 120.570 0.006 0.000 2.379 36 I HA 0.278 4.448 4.170 -0.000 0.000 0.290 36 I C -1.821 174.300 176.117 0.006 0.000 1.063 36 I CA -2.147 59.157 61.300 0.007 0.000 1.351 36 I CB 1.000 39.005 38.000 0.009 0.000 1.410 36 I HN -0.127 nan 8.210 nan 0.000 0.505 37 P HA 0.087 nan 4.420 nan 0.000 0.269 37 P C -2.049 175.254 177.300 0.006 0.000 1.209 37 P CA -1.115 61.988 63.100 0.005 0.000 0.776 37 P CB 0.147 31.850 31.700 0.005 0.000 0.876 38 P HA -0.241 nan 4.420 nan 0.000 0.215 38 P C 1.176 178.481 177.300 0.007 0.000 1.157 38 P CA 1.683 64.787 63.100 0.006 0.000 0.874 38 P CB -0.325 31.378 31.700 0.006 0.000 0.790 39 D N -0.233 120.171 120.400 0.007 0.000 2.221 39 D HA -0.226 4.414 4.640 -0.000 0.000 0.204 39 D C 1.440 177.744 176.300 0.008 0.000 0.982 39 D CA 1.292 55.296 54.000 0.008 0.000 0.857 39 D CB -0.897 39.907 40.800 0.007 0.000 0.934 39 D HN 0.306 nan 8.370 nan 0.000 0.475 40 Q N -0.258 119.547 119.800 0.008 0.000 2.403 40 Q HA 0.081 4.421 4.340 -0.000 0.000 0.203 40 Q C 0.195 176.201 176.000 0.009 0.000 0.932 40 Q CA 0.150 55.958 55.803 0.008 0.000 0.945 40 Q CB 0.358 29.101 28.738 0.008 0.000 1.045 40 Q HN 0.466 nan 8.270 nan 0.000 0.511 41 Q N 0.843 120.649 119.800 0.010 0.000 2.293 41 Q HA 0.417 4.757 4.340 -0.000 0.000 0.261 41 Q C -0.760 175.247 176.000 0.011 0.000 0.960 41 Q CA -0.425 55.385 55.803 0.011 0.000 0.882 41 Q CB 2.005 30.749 28.738 0.010 0.000 1.275 41 Q HN -0.001 nan 8.270 nan 0.000 0.445 42 R N 3.310 123.818 120.500 0.013 0.000 2.494 42 R HA 0.531 4.871 4.340 -0.000 0.000 0.305 42 R C -1.487 174.822 176.300 0.015 0.000 0.959 42 R CA -0.432 55.674 56.100 0.011 0.000 0.864 42 R CB 0.875 31.181 30.300 0.011 0.000 1.159 42 R HN 0.608 nan 8.270 nan 0.000 0.446 43 L N 5.970 127.195 121.223 0.003 0.000 2.329 43 L HA 0.581 4.921 4.340 -0.000 0.000 0.279 43 L C -0.465 176.403 176.870 -0.003 0.000 1.014 43 L CA -0.938 53.905 54.840 0.005 0.000 0.814 43 L CB 1.918 43.966 42.059 -0.019 0.000 1.257 43 L HN 0.581 nan 8.230 nan 0.000 0.424 44 I N 2.252 122.851 120.570 0.049 0.000 2.582 44 I HA 0.411 4.581 4.170 -0.000 0.000 0.292 44 I C -1.306 174.906 176.117 0.159 0.000 1.066 44 I CA -0.537 60.800 61.300 0.061 0.000 1.053 44 I CB 2.467 40.507 38.000 0.067 0.000 1.241 44 I HN 0.349 nan 8.210 nan 0.000 0.421 45 F N 5.310 125.218 119.950 -0.070 0.000 2.539 45 F HA 0.669 5.196 4.527 -0.000 0.000 0.318 45 F C 0.536 176.338 175.800 0.005 0.000 1.135 45 F CA -0.636 57.349 58.000 -0.026 0.000 0.915 45 F CB 1.775 40.727 39.000 -0.079 0.000 1.176 45 F HN 0.694 nan 8.300 nan 0.000 0.440 46 A N 4.107 126.547 122.820 -0.634 0.000 2.610 46 A HA 0.151 4.471 4.320 -0.000 0.000 0.299 46 A C 1.664 179.139 177.584 -0.181 0.000 1.487 46 A CA 1.477 53.226 52.037 -0.479 0.000 0.743 46 A CB -2.115 16.526 19.000 -0.598 0.000 1.070 46 A HN 2.704 nan 8.150 nan 0.000 0.439 47 G N -2.199 106.535 108.800 -0.111 0.000 2.257 47 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.267 47 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.267 47 G C 0.334 175.217 174.900 -0.027 0.000 0.984 47 G CA 1.361 46.425 45.100 -0.060 0.000 0.626 47 G HN 1.847 nan 8.290 nan 0.000 0.540 48 K N 0.871 121.262 120.400 -0.016 0.000 2.183 48 K HA 0.559 4.879 4.320 -0.000 0.000 0.274 48 K C 0.522 177.107 176.600 -0.026 0.000 1.009 48 K CA -0.581 55.711 56.287 0.008 0.000 0.888 48 K CB 1.489 34.026 32.500 0.063 0.000 1.078 48 K HN 0.599 nan 8.250 nan 0.000 0.459 49 Q N 1.453 121.244 119.800 -0.015 0.000 2.337 49 Q HA 0.251 4.591 4.340 -0.000 0.000 0.270 49 Q C -0.176 175.769 176.000 -0.091 0.000 1.002 49 Q CA 0.025 55.808 55.803 -0.033 0.000 0.888 49 Q CB 0.401 29.138 28.738 -0.001 0.000 1.222 49 Q HN 0.434 nan 8.270 nan 0.000 0.400 50 L N 2.357 123.487 121.223 -0.154 0.000 2.289 50 L HA 0.329 4.669 4.340 -0.000 0.000 0.285 50 L C 0.094 176.950 176.870 -0.023 0.000 1.049 50 L CA -0.477 54.194 54.840 -0.281 0.000 0.804 50 L CB 1.001 42.815 42.059 -0.407 0.000 1.195 50 L HN 0.529 nan 8.230 nan 0.000 0.428 51 E N 1.798 122.086 120.200 0.147 0.000 2.259 51 E HA 0.037 4.387 4.350 -0.000 0.000 0.281 51 E C -0.107 176.567 176.600 0.124 0.000 1.027 51 E CA -0.666 55.817 56.400 0.138 0.000 0.838 51 E CB 1.433 31.230 29.700 0.162 0.000 1.066 51 E HN 0.492 nan 8.360 nan 0.000 0.401 52 D N 3.008 123.451 120.400 0.071 0.000 2.154 52 D HA -0.191 4.449 4.640 -0.000 0.000 0.190 52 D C 1.783 178.119 176.300 0.059 0.000 1.003 52 D CA 1.713 55.745 54.000 0.053 0.000 0.849 52 D CB -0.275 40.546 40.800 0.034 0.000 0.942 52 D HN 0.720 nan 8.370 nan 0.000 0.446 53 G N 0.143 108.977 108.800 0.057 0.000 2.650 53 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.214 53 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.214 53 G C 0.900 175.824 174.900 0.041 0.000 1.136 53 G CA -0.069 45.054 45.100 0.040 0.000 0.789 53 G HN 0.075 nan 8.290 nan 0.000 0.536 54 R N 0.467 121.015 120.500 0.079 0.000 2.577 54 R HA 0.391 4.731 4.340 -0.000 0.000 0.269 54 R C 0.373 176.723 176.300 0.084 0.000 1.084 54 R CA 0.027 56.160 56.100 0.054 0.000 1.163 54 R CB 0.604 30.931 30.300 0.045 0.000 1.100 54 R HN 0.240 nan 8.270 nan 0.000 0.547 55 T N -2.295 112.268 114.554 0.016 0.000 2.944 55 T HA 0.310 4.660 4.350 -0.000 0.000 0.284 55 T C 1.779 176.522 174.700 0.072 0.000 1.010 55 T CA -0.920 61.197 62.100 0.029 0.000 1.025 55 T CB 0.874 69.732 68.868 -0.016 0.000 1.079 55 T HN 0.421 nan 8.240 nan 0.000 0.516 56 L N 1.065 122.311 121.223 0.039 0.000 2.042 56 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 56 L C 3.176 180.041 176.870 -0.008 0.000 1.076 56 L CA 1.926 56.773 54.840 0.012 0.000 0.749 56 L CB -0.797 41.228 42.059 -0.057 0.000 0.893 56 L HN 0.968 nan 8.230 nan 0.000 0.432 57 S N -1.184 114.498 115.700 -0.029 0.000 2.383 57 S HA -0.192 4.278 4.470 -0.000 0.000 0.227 57 S C 1.579 176.147 174.600 -0.053 0.000 1.026 57 S CA 1.168 59.346 58.200 -0.038 0.000 0.981 57 S CB -0.407 62.771 63.200 -0.037 0.000 0.818 57 S HN 0.346 nan 8.310 nan 0.000 0.472 58 D N 0.736 121.076 120.400 -0.101 0.000 2.228 58 D HA -0.092 4.548 4.640 -0.000 0.000 0.203 58 D C 0.754 176.866 176.300 -0.313 0.000 0.988 58 D CA 1.172 55.034 54.000 -0.231 0.000 0.864 58 D CB -0.309 40.281 40.800 -0.350 0.000 0.928 58 D HN 0.682 nan 8.370 nan 0.000 0.469 59 Y N -0.152 120.140 120.300 -0.013 0.000 2.507 59 Y HA 0.172 4.722 4.550 -0.000 0.000 0.254 59 Y C 0.478 176.401 175.900 0.039 0.000 1.171 59 Y CA -0.445 57.674 58.100 0.031 0.000 1.238 59 Y CB 0.134 38.608 38.460 0.023 0.000 1.148 59 Y HN -0.168 nan 8.280 nan 0.000 0.525 60 N N 1.067 119.819 118.700 0.087 0.000 2.735 60 N HA -0.214 4.525 4.740 -0.000 0.000 0.248 60 N C -0.665 174.841 175.510 -0.008 0.000 1.083 60 N CA 0.719 53.811 53.050 0.069 0.000 0.703 60 N CB -1.374 37.195 38.487 0.137 0.000 1.005 60 N HN 0.374 nan 8.380 nan 0.000 0.550 61 I N 1.269 121.726 120.570 -0.189 0.000 2.371 61 I HA 0.081 4.251 4.170 -0.000 0.000 0.290 61 I C 0.929 176.933 176.117 -0.189 0.000 1.028 61 I CA 0.112 61.158 61.300 -0.423 0.000 1.345 61 I CB 0.884 38.532 38.000 -0.587 0.000 1.407 61 I HN -0.023 nan 8.210 nan 0.000 0.501 62 Q N 4.272 123.996 119.800 -0.126 0.000 2.814 62 Q HA 0.448 4.788 4.340 -0.000 0.000 0.283 62 Q C -0.098 175.868 176.000 -0.057 0.000 1.071 62 Q CA -1.036 54.732 55.803 -0.057 0.000 0.849 62 Q CB 0.953 29.690 28.738 -0.002 0.000 1.437 62 Q HN 0.581 nan 8.270 nan 0.000 0.492 63 K N 0.811 121.187 120.400 -0.040 0.000 2.511 63 K HA -0.009 4.311 4.320 -0.000 0.000 0.280 63 K C 0.352 176.943 176.600 -0.014 0.000 1.008 63 K CA 0.831 57.089 56.287 -0.049 0.000 1.050 63 K CB -0.388 32.093 32.500 -0.032 0.000 0.889 63 K HN 0.736 nan 8.250 nan 0.000 0.484 64 E N -0.091 120.074 120.200 -0.059 0.000 3.927 64 E HA -0.127 4.223 4.350 -0.000 0.000 0.330 64 E C 0.052 176.784 176.600 0.219 0.000 0.751 64 E CA 1.280 57.732 56.400 0.086 0.000 1.254 64 E CB -2.063 27.747 29.700 0.183 0.000 1.643 64 E HN 0.759 nan 8.360 nan 0.000 0.430 65 S N -0.007 115.752 115.700 0.100 0.000 2.579 65 S HA 0.343 4.813 4.470 -0.000 0.000 0.275 65 S C 0.257 175.007 174.600 0.249 0.000 1.345 65 S CA 0.372 58.682 58.200 0.183 0.000 1.031 65 S CB 1.134 64.350 63.200 0.027 0.000 0.892 65 S HN 0.186 nan 8.310 nan 0.000 0.529 66 T N 3.295 118.031 114.554 0.303 0.000 2.786 66 T HA 0.469 4.819 4.350 -0.000 0.000 0.283 66 T C -0.204 174.559 174.700 0.105 0.000 0.992 66 T CA -0.457 61.754 62.100 0.185 0.000 0.954 66 T CB 0.236 69.145 68.868 0.069 0.000 0.934 66 T HN 0.320 nan 8.240 nan 0.000 0.440 67 L N 3.224 124.450 121.223 0.006 0.000 2.387 67 L HA 0.574 4.914 4.340 -0.000 0.000 0.266 67 L C 0.254 176.971 176.870 -0.255 0.000 1.059 67 L CA -1.157 53.682 54.840 -0.001 0.000 0.801 67 L CB 0.843 42.912 42.059 0.016 0.000 1.223 67 L HN 0.523 nan 8.230 nan 0.000 0.456 68 H N 1.887 121.008 119.070 0.086 0.000 2.529 68 H HA 0.394 4.950 4.556 -0.000 0.000 0.348 68 H C -1.051 174.295 175.328 0.030 0.000 1.079 68 H CA -0.711 55.366 56.048 0.049 0.000 1.198 68 H CB 2.726 32.505 29.762 0.030 0.000 1.521 68 H HN 0.243 nan 8.280 nan 0.000 0.514 69 L N 4.661 125.961 121.223 0.129 0.000 2.296 69 L HA 0.441 4.781 4.340 -0.000 0.000 0.286 69 L C -0.635 176.276 176.870 0.068 0.000 1.023 69 L CA -0.654 54.230 54.840 0.074 0.000 0.812 69 L CB 1.038 43.126 42.059 0.047 0.000 1.223 69 L HN 0.412 nan 8.230 nan 0.000 0.421 70 V N 3.086 123.028 119.914 0.046 0.000 2.876 70 V HA 0.561 4.681 4.120 -0.000 0.000 0.312 70 V C -0.302 175.804 176.094 0.021 0.000 1.085 70 V CA -1.086 61.233 62.300 0.031 0.000 0.945 70 V CB 1.786 33.623 31.823 0.023 0.000 1.017 70 V HN 0.651 nan 8.190 nan 0.000 0.428 71 L N 2.967 124.199 121.223 0.016 0.000 2.485 71 L HA 0.365 4.705 4.340 -0.000 0.000 0.275 71 L C 0.579 177.455 176.870 0.010 0.000 1.207 71 L CA 0.774 55.621 54.840 0.012 0.000 0.855 71 L CB 0.191 42.256 42.059 0.010 0.000 1.114 71 L HN 0.958 nan 8.230 nan 0.000 0.485 72 R N 3.383 123.889 120.500 0.009 0.000 2.310 72 R HA 0.538 4.878 4.340 -0.000 0.000 0.324 72 R C -0.735 175.570 176.300 0.007 0.000 0.955 72 R CA -0.551 55.554 56.100 0.008 0.000 0.830 72 R CB 0.761 31.067 30.300 0.009 0.000 1.154 72 R HN 0.559 nan 8.270 nan 0.000 0.458 73 L N 3.087 124.314 121.223 0.006 0.000 2.454 73 L HA 0.493 4.833 4.340 -0.000 0.000 0.256 73 L C 0.661 177.534 176.870 0.005 0.000 1.136 73 L CA -1.134 53.709 54.840 0.005 0.000 0.804 73 L CB 0.739 42.800 42.059 0.004 0.000 1.181 73 L HN 0.464 nan 8.230 nan 0.000 0.469 74 R N 0.644 121.147 120.500 0.004 0.000 2.389 74 R HA 0.297 4.637 4.340 -0.000 0.000 0.295 74 R C 0.177 176.480 176.300 0.004 0.000 1.075 74 R CA 0.118 56.221 56.100 0.004 0.000 1.005 74 R CB 0.945 31.247 30.300 0.004 0.000 0.987 74 R HN 0.875 nan 8.270 nan 0.000 0.452 75 G N 1.415 110.218 108.800 0.004 0.000 3.407 75 G HA2 0.384 4.344 3.960 -0.000 0.000 0.187 75 G HA3 0.384 4.344 3.960 -0.000 0.000 0.187 75 G C 0.090 174.992 174.900 0.004 0.000 1.262 75 G CA 0.011 45.114 45.100 0.004 0.000 0.808 75 G HN 0.607 nan 8.290 nan 0.000 0.687 76 G N 0.000 108.803 108.800 0.004 0.000 5.446 76 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 76 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 76 G CA 0.000 45.102 45.100 0.004 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925