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 3jw0_1_Y 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 0.000 176.233 176.300 -0.112 0.000 0.000 1 M CA 0.000 55.252 55.300 -0.080 0.000 0.000 1 M CB 0.000 32.551 32.600 -0.082 0.000 0.000 2 Q N 5.588 125.290 119.800 -0.164 0.000 2.310 2 Q HA 0.758 5.098 4.340 -0.000 0.000 0.270 2 Q C -1.860 173.865 176.000 -0.458 0.000 1.025 2 Q CA -0.738 54.910 55.803 -0.257 0.000 0.772 2 Q CB 1.789 30.392 28.738 -0.224 0.000 1.253 2 Q HN 0.759 nan 8.270 nan 0.000 0.450 3 I N 0.065 120.358 120.570 -0.462 0.000 2.569 3 I HA 0.615 4.785 4.170 -0.000 0.000 0.296 3 I C -1.394 174.408 176.117 -0.525 0.000 1.028 3 I CA -1.042 59.942 61.300 -0.526 0.000 1.082 3 I CB 1.396 39.231 38.000 -0.274 0.000 1.264 3 I HN 0.362 nan 8.210 nan 0.000 0.429 4 F N 3.922 123.869 119.950 -0.006 0.000 2.440 4 F HA 0.666 5.193 4.527 0.000 0.000 0.328 4 F C 0.201 176.016 175.800 0.024 0.000 1.070 4 F CA -1.079 56.929 58.000 0.014 0.000 1.011 4 F CB 1.783 40.800 39.000 0.028 0.000 1.226 4 F HN 0.142 nan 8.300 nan 0.000 0.491 5 V N 1.905 121.959 119.914 0.234 0.000 2.380 5 V HA 0.215 4.335 4.120 -0.000 0.000 0.268 5 V C -0.176 176.014 176.094 0.160 0.000 1.008 5 V CA -1.112 61.284 62.300 0.159 0.000 0.823 5 V CB 0.770 32.650 31.823 0.096 0.000 1.053 5 V HN 0.674 nan 8.190 nan 0.000 0.446 6 K N 2.733 123.258 120.400 0.208 0.000 2.350 6 K HA 0.421 4.741 4.320 -0.000 0.000 0.279 6 K C 0.696 177.351 176.600 0.092 0.000 1.027 6 K CA 0.019 56.396 56.287 0.150 0.000 0.969 6 K CB 0.980 33.593 32.500 0.188 0.000 0.954 6 K HN 0.785 nan 8.250 nan 0.000 0.474 7 T N 0.749 115.319 114.554 0.026 0.000 2.893 7 T HA 0.142 4.492 4.350 -0.000 0.000 0.281 7 T C 1.030 175.696 174.700 -0.057 0.000 1.027 7 T CA -0.855 61.243 62.100 -0.004 0.000 0.953 7 T CB 0.279 69.151 68.868 0.006 0.000 1.434 7 T HN 0.476 nan 8.240 nan 0.000 0.597 8 L N 0.559 121.752 121.223 -0.050 0.000 2.291 8 L HA 0.228 4.568 4.340 -0.000 0.000 0.214 8 L C 0.938 177.776 176.870 -0.053 0.000 1.120 8 L CA 1.316 56.117 54.840 -0.065 0.000 0.799 8 L CB -0.853 41.179 42.059 -0.045 0.000 0.925 8 L HN 0.773 nan 8.230 nan 0.000 0.446 9 T N -1.323 113.209 114.554 -0.036 0.000 2.928 9 T HA 0.349 4.699 4.350 -0.000 0.000 0.284 9 T C 1.302 175.984 174.700 -0.029 0.000 1.008 9 T CA -0.033 62.050 62.100 -0.028 0.000 1.057 9 T CB 1.485 70.343 68.868 -0.017 0.000 1.018 9 T HN 0.239 nan 8.240 nan 0.000 0.493 10 G N 1.223 110.006 108.800 -0.027 0.000 2.549 10 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.222 10 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.222 10 G C 0.651 175.538 174.900 -0.022 0.000 1.100 10 G CA 0.659 45.743 45.100 -0.027 0.000 0.739 10 G HN 0.644 nan 8.290 nan 0.000 0.577 11 K N 0.712 121.102 120.400 -0.015 0.000 2.524 11 K HA 0.188 4.508 4.320 -0.000 0.000 0.279 11 K C -0.696 175.908 176.600 0.006 0.000 0.993 11 K CA 0.509 56.792 56.287 -0.007 0.000 1.030 11 K CB 0.175 32.674 32.500 -0.002 0.000 0.891 11 K HN 0.075 nan 8.250 nan 0.000 0.488 12 T N 4.610 119.170 114.554 0.009 0.000 2.909 12 T HA 0.447 4.797 4.350 -0.000 0.000 0.299 12 T C -0.663 174.071 174.700 0.056 0.000 1.073 12 T CA -0.818 61.305 62.100 0.038 0.000 0.999 12 T CB 0.894 69.767 68.868 0.009 0.000 1.098 12 T HN 0.643 nan 8.240 nan 0.000 0.477 13 I N -0.749 119.878 120.570 0.096 0.000 2.466 13 I HA 0.670 4.840 4.170 -0.000 0.000 0.289 13 I C -0.421 175.789 176.117 0.156 0.000 1.026 13 I CA -0.701 60.657 61.300 0.097 0.000 1.078 13 I CB 1.925 39.965 38.000 0.066 0.000 1.249 13 I HN 0.369 nan 8.210 nan 0.000 0.429 14 T N 7.210 121.868 114.554 0.172 0.000 2.889 14 T HA 0.635 4.985 4.350 -0.000 0.000 0.291 14 T C -0.205 174.542 174.700 0.078 0.000 0.995 14 T CA -0.271 61.956 62.100 0.211 0.000 1.092 14 T CB 1.114 70.141 68.868 0.264 0.000 0.954 14 T HN 0.443 nan 8.240 nan 0.000 0.506 15 L N 2.555 123.782 121.223 0.007 0.000 2.476 15 L HA 0.367 4.706 4.340 -0.000 0.000 0.269 15 L C -0.101 176.728 176.870 -0.068 0.000 0.965 15 L CA -0.889 53.937 54.840 -0.024 0.000 0.845 15 L CB 2.050 44.095 42.059 -0.023 0.000 1.259 15 L HN 0.469 nan 8.230 nan 0.000 0.403 16 E N 3.793 123.965 120.200 -0.046 0.000 2.223 16 E HA 0.420 4.770 4.350 -0.000 0.000 0.282 16 E C -0.416 176.151 176.600 -0.053 0.000 1.046 16 E CA 0.008 56.374 56.400 -0.056 0.000 0.857 16 E CB 2.095 31.775 29.700 -0.033 0.000 1.055 16 E HN 0.422 nan 8.360 nan 0.000 0.409 17 V N 0.167 120.040 119.914 -0.068 0.000 3.165 17 V HA 0.601 4.721 4.120 -0.000 0.000 0.309 17 V C -0.541 175.518 176.094 -0.058 0.000 1.267 17 V CA -0.958 61.307 62.300 -0.058 0.000 1.067 17 V CB 2.599 34.383 31.823 -0.065 0.000 1.082 17 V HN 0.354 nan 8.190 nan 0.000 0.451 18 E N 0.203 120.373 120.200 -0.049 0.000 2.320 18 E HA 0.507 4.857 4.350 -0.000 0.000 0.264 18 E C -2.362 174.209 176.600 -0.048 0.000 0.923 18 E CA -2.075 54.298 56.400 -0.046 0.000 0.796 18 E CB 1.961 31.641 29.700 -0.035 0.000 1.262 18 E HN 0.478 nan 8.360 nan 0.000 0.428 19 P HA -0.126 nan 4.420 nan 0.000 0.221 19 P C 0.914 178.190 177.300 -0.041 0.000 1.145 19 P CA 1.393 64.466 63.100 -0.046 0.000 0.795 19 P CB 0.281 31.957 31.700 -0.040 0.000 0.775 20 S N -3.180 112.498 115.700 -0.036 0.000 2.572 20 S HA 0.101 4.571 4.470 -0.000 0.000 0.228 20 S C 0.456 175.039 174.600 -0.028 0.000 0.963 20 S CA -0.369 57.811 58.200 -0.032 0.000 0.939 20 S CB -0.492 62.691 63.200 -0.028 0.000 0.804 20 S HN -0.038 nan 8.310 nan 0.000 0.480 21 D N 4.375 124.758 120.400 -0.029 0.000 2.336 21 D HA 0.173 4.813 4.640 -0.000 0.000 0.249 21 D C 0.510 176.800 176.300 -0.016 0.000 1.213 21 D CA 0.339 54.325 54.000 -0.023 0.000 0.870 21 D CB 1.542 42.326 40.800 -0.028 0.000 1.076 21 D HN 0.517 nan 8.370 nan 0.000 0.483 22 T N -0.017 114.532 114.554 -0.009 0.000 2.855 22 T HA 0.009 4.359 4.350 -0.000 0.000 0.322 22 T C 1.918 176.628 174.700 0.018 0.000 1.088 22 T CA -0.775 61.328 62.100 0.004 0.000 1.104 22 T CB 0.938 69.809 68.868 0.004 0.000 0.996 22 T HN 0.168 nan 8.240 nan 0.000 0.549 23 I N 0.663 121.261 120.570 0.047 0.000 2.423 23 I HA -0.136 4.034 4.170 -0.000 0.000 0.254 23 I C 2.500 178.633 176.117 0.028 0.000 1.151 23 I CA 1.439 62.768 61.300 0.048 0.000 1.421 23 I CB -1.405 36.650 38.000 0.091 0.000 1.079 23 I HN 0.926 nan 8.210 nan 0.000 0.431 24 E N 1.572 121.787 120.200 0.026 0.000 2.058 24 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 24 E C 1.697 178.303 176.600 0.010 0.000 0.997 24 E CA 1.786 58.196 56.400 0.018 0.000 0.801 24 E CB -0.047 29.662 29.700 0.015 0.000 0.746 24 E HN 0.608 nan 8.360 nan 0.000 0.450 25 N N -0.349 118.354 118.700 0.005 0.000 2.459 25 N HA -0.100 4.640 4.740 -0.000 0.000 0.181 25 N C 1.667 177.175 175.510 -0.003 0.000 1.046 25 N CA 0.652 53.702 53.050 -0.001 0.000 0.904 25 N CB 0.273 38.757 38.487 -0.006 0.000 0.964 25 N HN -0.001 nan 8.380 nan 0.000 0.444 26 V N 1.221 121.133 119.914 -0.003 0.000 2.379 26 V HA -0.163 3.957 4.120 -0.000 0.000 0.245 26 V C 1.936 178.031 176.094 0.001 0.000 1.044 26 V CA 1.502 63.797 62.300 -0.008 0.000 1.036 26 V CB -0.293 31.523 31.823 -0.013 0.000 0.664 26 V HN 0.269 nan 8.190 nan 0.000 0.453 27 K N 0.413 120.817 120.400 0.006 0.000 2.288 27 K HA 0.041 4.361 4.320 -0.000 0.000 0.201 27 K C 2.166 178.771 176.600 0.008 0.000 1.048 27 K CA 1.135 57.428 56.287 0.010 0.000 0.956 27 K CB -0.233 32.275 32.500 0.013 0.000 0.746 27 K HN 0.468 nan 8.250 nan 0.000 0.461 28 A N 1.412 124.236 122.820 0.005 0.000 2.016 28 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 28 A C 1.732 179.318 177.584 0.004 0.000 1.162 28 A CA 1.133 53.173 52.037 0.004 0.000 0.662 28 A CB 0.010 19.012 19.000 0.002 0.000 0.812 28 A HN 0.110 nan 8.150 nan 0.000 0.450 29 K N -0.802 119.599 120.400 0.002 0.000 2.356 29 K HA 0.297 4.617 4.320 -0.000 0.000 0.195 29 K C 1.372 177.976 176.600 0.007 0.000 1.037 29 K CA 0.180 56.468 56.287 0.002 0.000 1.014 29 K CB 0.051 32.549 32.500 -0.004 0.000 0.815 29 K HN 0.485 nan 8.250 nan 0.000 0.507 30 I N 0.968 121.544 120.570 0.010 0.000 2.296 30 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 30 I C 2.669 178.796 176.117 0.015 0.000 1.087 30 I CA 0.946 62.256 61.300 0.016 0.000 1.393 30 I CB -0.229 37.782 38.000 0.019 0.000 1.093 30 I HN 0.191 nan 8.210 nan 0.000 0.421 31 Q N 1.246 121.053 119.800 0.013 0.000 2.173 31 Q HA -0.304 4.036 4.340 -0.000 0.000 0.208 31 Q C 1.215 177.221 176.000 0.010 0.000 0.989 31 Q CA 2.356 58.166 55.803 0.011 0.000 0.872 31 Q CB -0.133 28.611 28.738 0.009 0.000 0.909 31 Q HN 0.465 nan 8.270 nan 0.000 0.420 32 D N -0.406 120.000 120.400 0.010 0.000 2.378 32 D HA -0.054 4.585 4.640 -0.000 0.000 0.222 32 D C 0.824 177.131 176.300 0.011 0.000 0.980 32 D CA 0.948 54.953 54.000 0.009 0.000 0.907 32 D CB 0.204 41.008 40.800 0.007 0.000 0.899 32 D HN 0.306 nan 8.370 nan 0.000 0.527 33 K N -0.658 119.751 120.400 0.014 0.000 2.450 33 K HA 0.156 4.476 4.320 -0.000 0.000 0.206 33 K C 0.826 177.436 176.600 0.016 0.000 1.148 33 K CA 0.097 56.393 56.287 0.016 0.000 1.014 33 K CB 1.202 33.714 32.500 0.021 0.000 0.966 33 K HN -0.107 nan 8.250 nan 0.000 0.566 34 E N -0.403 119.806 120.200 0.015 0.000 2.474 34 E HA 0.098 4.448 4.350 -0.000 0.000 0.215 34 E C 0.870 177.477 176.600 0.011 0.000 0.867 34 E CA 0.698 57.107 56.400 0.014 0.000 1.135 34 E CB 1.314 31.024 29.700 0.017 0.000 1.147 34 E HN 0.307 nan 8.360 nan 0.000 0.534 35 G N 2.256 111.062 108.800 0.011 0.000 2.147 35 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.244 35 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.244 35 G C 0.219 175.125 174.900 0.009 0.000 1.005 35 G CA 0.382 45.487 45.100 0.009 0.000 0.713 35 G HN 0.212 nan 8.290 nan 0.000 0.515 36 I N 1.270 121.846 120.570 0.010 0.000 2.315 36 I HA 0.287 4.457 4.170 -0.000 0.000 0.291 36 I C -2.010 174.113 176.117 0.010 0.000 1.006 36 I CA -2.480 58.826 61.300 0.010 0.000 1.265 36 I CB 1.554 39.561 38.000 0.012 0.000 1.387 36 I HN -0.169 nan 8.210 nan 0.000 0.475 37 P HA 0.039 nan 4.420 nan 0.000 0.262 37 P C -2.026 175.280 177.300 0.010 0.000 1.182 37 P CA -0.784 62.321 63.100 0.009 0.000 0.761 37 P CB 0.134 31.839 31.700 0.008 0.000 0.795 38 P HA -0.196 nan 4.420 nan 0.000 0.219 38 P C 0.558 177.865 177.300 0.012 0.000 1.144 38 P CA 1.480 64.586 63.100 0.012 0.000 0.806 38 P CB -0.195 31.511 31.700 0.011 0.000 0.771 39 D N -1.763 118.643 120.400 0.011 0.000 2.395 39 D HA -0.015 4.625 4.640 -0.000 0.000 0.226 39 D C 0.825 177.132 176.300 0.011 0.000 1.146 39 D CA 0.226 54.233 54.000 0.011 0.000 0.830 39 D CB -0.111 40.695 40.800 0.010 0.000 0.958 39 D HN 0.265 nan 8.370 nan 0.000 0.501 40 Q N -0.152 119.655 119.800 0.011 0.000 2.073 40 Q HA 0.145 4.484 4.340 -0.000 0.000 0.215 40 Q C -0.205 175.803 176.000 0.013 0.000 0.776 40 Q CA -0.105 55.705 55.803 0.011 0.000 1.008 40 Q CB 1.417 30.161 28.738 0.009 0.000 1.196 40 Q HN 0.261 nan 8.270 nan 0.000 0.458 41 Q N 0.715 120.524 119.800 0.015 0.000 2.309 41 Q HA 0.552 4.892 4.340 -0.000 0.000 0.264 41 Q C -0.718 175.293 176.000 0.019 0.000 1.008 41 Q CA -0.422 55.392 55.803 0.018 0.000 0.853 41 Q CB 2.022 30.772 28.738 0.019 0.000 1.314 41 Q HN -0.035 nan 8.270 nan 0.000 0.448 42 R N 1.951 122.464 120.500 0.022 0.000 2.539 42 R HA 0.328 4.668 4.340 -0.000 0.000 0.295 42 R C -1.248 175.068 176.300 0.026 0.000 1.138 42 R CA -0.738 55.375 56.100 0.021 0.000 0.936 42 R CB 1.126 31.438 30.300 0.019 0.000 1.182 42 R HN 0.337 nan 8.270 nan 0.000 0.459 43 L N 4.773 126.007 121.223 0.019 0.000 2.313 43 L HA 0.369 4.708 4.340 -0.000 0.000 0.282 43 L C 0.301 177.176 176.870 0.009 0.000 1.092 43 L CA -0.018 54.834 54.840 0.021 0.000 0.831 43 L CB 0.633 42.694 42.059 0.003 0.000 1.159 43 L HN 0.515 nan 8.230 nan 0.000 0.442 44 I N 4.285 124.885 120.570 0.050 0.000 2.607 44 I HA 0.460 4.630 4.170 -0.000 0.000 0.305 44 I C -0.506 175.658 176.117 0.079 0.000 0.995 44 I CA -0.617 60.708 61.300 0.043 0.000 1.148 44 I CB 1.842 39.888 38.000 0.077 0.000 1.323 44 I HN 0.382 nan 8.210 nan 0.000 0.461 45 F N 3.912 123.764 119.950 -0.163 0.000 2.651 45 F HA 0.556 5.083 4.527 -0.001 0.000 0.329 45 F C 0.352 176.065 175.800 -0.146 0.000 1.186 45 F CA -0.516 57.369 58.000 -0.191 0.000 1.046 45 F CB 1.227 40.109 39.000 -0.198 0.000 1.296 45 F HN 0.686 nan 8.300 nan 0.000 0.497 46 A N 3.638 125.949 122.820 -0.849 0.000 2.832 46 A HA 0.168 4.487 4.320 -0.000 0.000 0.280 46 A C 1.814 179.207 177.584 -0.319 0.000 1.464 46 A CA 1.647 53.275 52.037 -0.681 0.000 0.804 46 A CB -2.194 16.244 19.000 -0.936 0.000 1.020 46 A HN 2.826 nan 8.150 nan 0.000 0.563 47 G N -2.101 106.581 108.800 -0.197 0.000 2.155 47 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.257 47 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.257 47 G C 0.038 174.891 174.900 -0.078 0.000 0.983 47 G CA 1.356 46.398 45.100 -0.097 0.000 0.676 47 G HN 1.277 nan 8.290 nan 0.000 0.528 48 K N 0.643 120.983 120.400 -0.101 0.000 2.292 48 K HA 0.426 4.746 4.320 -0.000 0.000 0.257 48 K C 0.622 177.162 176.600 -0.100 0.000 0.940 48 K CA -0.715 55.523 56.287 -0.081 0.000 0.811 48 K CB 0.720 33.172 32.500 -0.080 0.000 1.120 48 K HN 0.411 nan 8.250 nan 0.000 0.428 49 Q N 5.094 124.850 119.800 -0.073 0.000 2.344 49 Q HA 0.190 4.530 4.340 -0.000 0.000 0.253 49 Q C -0.308 175.608 176.000 -0.139 0.000 1.050 49 Q CA -0.327 55.433 55.803 -0.072 0.000 0.912 49 Q CB 0.205 28.931 28.738 -0.021 0.000 1.258 49 Q HN 0.406 nan 8.270 nan 0.000 0.443 50 L N 1.662 122.733 121.223 -0.255 0.000 2.472 50 L HA 0.086 4.426 4.340 -0.000 0.000 0.273 50 L C 0.707 177.569 176.870 -0.013 0.000 1.254 50 L CA 0.340 54.933 54.840 -0.412 0.000 0.823 50 L CB 0.034 41.891 42.059 -0.337 0.000 1.096 50 L HN 0.684 nan 8.230 nan 0.000 0.521 51 E N -0.156 120.177 120.200 0.222 0.000 2.336 51 E HA 0.162 4.512 4.350 -0.000 0.000 0.267 51 E C -0.329 176.360 176.600 0.148 0.000 0.906 51 E CA -0.665 55.840 56.400 0.175 0.000 0.781 51 E CB 1.757 31.574 29.700 0.195 0.000 1.261 51 E HN 0.497 nan 8.360 nan 0.000 0.436 52 D N 1.312 121.762 120.400 0.084 0.000 2.104 52 D HA -0.133 4.507 4.640 -0.000 0.000 0.194 52 D C 1.808 178.137 176.300 0.049 0.000 0.994 52 D CA 1.854 55.889 54.000 0.058 0.000 0.830 52 D CB -0.143 40.679 40.800 0.037 0.000 0.959 52 D HN 0.659 nan 8.370 nan 0.000 0.452 53 G N 0.315 109.140 108.800 0.042 0.000 2.402 53 G HA2 -0.168 3.791 3.960 -0.000 0.000 0.216 53 G HA3 -0.168 3.791 3.960 -0.000 0.000 0.216 53 G C 1.046 175.944 174.900 -0.004 0.000 1.162 53 G CA 0.204 45.314 45.100 0.016 0.000 0.777 53 G HN 0.055 nan 8.290 nan 0.000 0.539 54 R N 0.425 120.921 120.500 -0.007 0.000 2.893 54 R HA 0.285 4.625 4.340 -0.000 0.000 0.279 54 R C 0.706 176.978 176.300 -0.047 0.000 1.076 54 R CA 0.583 56.624 56.100 -0.099 0.000 1.203 54 R CB -0.216 29.904 30.300 -0.299 0.000 1.137 54 R HN 0.375 nan 8.270 nan 0.000 0.541 55 T N -3.100 111.394 114.554 -0.100 0.000 2.940 55 T HA 0.374 4.724 4.350 -0.000 0.000 0.288 55 T C 1.379 176.075 174.700 -0.006 0.000 1.045 55 T CA -0.923 61.152 62.100 -0.041 0.000 1.018 55 T CB 0.825 69.659 68.868 -0.056 0.000 1.151 55 T HN 0.410 nan 8.240 nan 0.000 0.529 56 L N 1.271 122.491 121.223 -0.006 0.000 2.675 56 L HA 0.049 4.389 4.340 -0.000 0.000 0.238 56 L C 2.160 179.008 176.870 -0.037 0.000 1.155 56 L CA 0.695 55.524 54.840 -0.019 0.000 0.881 56 L CB -0.561 41.456 42.059 -0.070 0.000 1.008 56 L HN 0.923 nan 8.230 nan 0.000 0.443 57 S N -3.869 111.805 115.700 -0.042 0.000 2.524 57 S HA 0.019 4.489 4.470 -0.000 0.000 0.222 57 S C 1.138 175.700 174.600 -0.064 0.000 1.040 57 S CA -0.235 57.937 58.200 -0.045 0.000 0.915 57 S CB 0.144 63.316 63.200 -0.047 0.000 0.831 57 S HN 0.204 nan 8.310 nan 0.000 0.492 58 D N 0.376 120.693 120.400 -0.138 0.000 2.347 58 D HA 0.125 4.765 4.640 -0.000 0.000 0.215 58 D C 0.290 176.406 176.300 -0.307 0.000 0.976 58 D CA 0.805 54.651 54.000 -0.257 0.000 0.884 58 D CB -0.072 40.487 40.800 -0.402 0.000 0.915 58 D HN 0.486 nan 8.370 nan 0.000 0.526 59 Y N -0.216 120.084 120.300 0.000 0.000 2.500 59 Y HA 0.228 4.778 4.550 -0.000 0.000 0.246 59 Y C 0.484 176.424 175.900 0.066 0.000 1.146 59 Y CA -0.430 57.697 58.100 0.045 0.000 1.230 59 Y CB 0.164 38.647 38.460 0.039 0.000 1.214 59 Y HN -0.170 nan 8.280 nan 0.000 0.526 60 N N 0.618 119.393 118.700 0.125 0.000 2.780 60 N HA -0.188 4.551 4.740 -0.000 0.000 0.248 60 N C -0.706 174.825 175.510 0.035 0.000 1.102 60 N CA 0.665 53.768 53.050 0.087 0.000 0.697 60 N CB -1.612 36.955 38.487 0.134 0.000 1.028 60 N HN 0.318 nan 8.380 nan 0.000 0.554 61 I N 1.696 122.202 120.570 -0.107 0.000 2.278 61 I HA 0.033 4.203 4.170 -0.000 0.000 0.296 61 I C 1.370 177.374 176.117 -0.188 0.000 1.121 61 I CA 0.003 61.098 61.300 -0.342 0.000 1.267 61 I CB 0.288 37.962 38.000 -0.543 0.000 1.447 61 I HN -0.027 nan 8.210 nan 0.000 0.509 62 Q N 4.090 123.824 119.800 -0.110 0.000 2.225 62 Q HA 0.251 4.591 4.340 -0.000 0.000 0.177 62 Q C 0.176 176.115 176.000 -0.101 0.000 1.073 62 Q CA -0.856 54.902 55.803 -0.075 0.000 1.134 62 Q CB 0.645 29.368 28.738 -0.024 0.000 1.210 62 Q HN 0.352 nan 8.270 nan 0.000 0.599 63 K N 0.218 120.572 120.400 -0.078 0.000 2.319 63 K HA -0.092 4.228 4.320 -0.000 0.000 0.265 63 K C -0.234 176.314 176.600 -0.087 0.000 1.000 63 K CA 0.511 56.739 56.287 -0.100 0.000 0.943 63 K CB 0.371 32.832 32.500 -0.064 0.000 0.950 63 K HN 0.607 nan 8.250 nan 0.000 0.485 64 E N -0.012 120.095 120.200 -0.155 0.000 3.870 64 E HA -0.212 4.137 4.350 -0.000 0.000 0.329 64 E C -0.698 175.913 176.600 0.019 0.000 0.702 64 E CA 1.480 57.846 56.400 -0.057 0.000 1.174 64 E CB -1.353 28.402 29.700 0.090 0.000 1.619 64 E HN 0.630 nan 8.360 nan 0.000 0.441 65 S N -0.342 115.323 115.700 -0.059 0.000 2.572 65 S HA 0.295 4.765 4.470 -0.000 0.000 0.267 65 S C 0.193 174.832 174.600 0.065 0.000 1.361 65 S CA 0.746 58.953 58.200 0.011 0.000 1.009 65 S CB 0.921 64.035 63.200 -0.143 0.000 0.888 65 S HN 0.218 nan 8.310 nan 0.000 0.553 66 T N 2.600 117.242 114.554 0.147 0.000 2.985 66 T HA 0.387 4.737 4.350 -0.000 0.000 0.315 66 T C -0.797 173.954 174.700 0.084 0.000 1.001 66 T CA -0.541 61.670 62.100 0.186 0.000 1.016 66 T CB 0.472 69.493 68.868 0.255 0.000 0.993 66 T HN 0.166 nan 8.240 nan 0.000 0.454 67 L N 2.859 124.117 121.223 0.058 0.000 2.439 67 L HA 0.426 4.766 4.340 -0.000 0.000 0.261 67 L C 0.469 177.421 176.870 0.136 0.000 1.153 67 L CA -0.180 54.682 54.840 0.036 0.000 0.808 67 L CB 0.292 42.350 42.059 -0.002 0.000 1.126 67 L HN 0.640 nan 8.230 nan 0.000 0.460 68 H N 1.933 121.059 119.070 0.093 0.000 2.511 68 H HA 0.366 4.922 4.556 -0.000 0.000 0.328 68 H C -0.890 174.461 175.328 0.038 0.000 1.044 68 H CA -1.035 55.049 56.048 0.060 0.000 1.212 68 H CB 1.745 31.537 29.762 0.049 0.000 1.428 68 H HN 0.284 nan 8.280 nan 0.000 0.483 69 L N 5.610 126.923 121.223 0.150 0.000 2.282 69 L HA 0.197 4.537 4.340 -0.000 0.000 0.287 69 L C -0.998 175.903 176.870 0.051 0.000 1.075 69 L CA -0.308 54.580 54.840 0.080 0.000 0.839 69 L CB 0.221 42.317 42.059 0.061 0.000 1.219 69 L HN 0.388 nan 8.230 nan 0.000 0.434 70 V N 6.669 126.612 119.914 0.048 0.000 2.333 70 V HA 0.308 4.428 4.120 -0.000 0.000 0.274 70 V C 0.236 176.342 176.094 0.020 0.000 1.028 70 V CA -0.630 61.687 62.300 0.027 0.000 0.851 70 V CB 1.226 33.066 31.823 0.030 0.000 1.000 70 V HN 0.515 nan 8.190 nan 0.000 0.456 71 L N 5.074 126.305 121.223 0.013 0.000 2.319 71 L HA 0.500 4.840 4.340 -0.000 0.000 0.280 71 L C 0.631 177.506 176.870 0.009 0.000 1.099 71 L CA -0.524 54.323 54.840 0.011 0.000 0.828 71 L CB 0.267 42.331 42.059 0.009 0.000 1.150 71 L HN 0.427 nan 8.230 nan 0.000 0.442 72 R N 3.327 123.833 120.500 0.010 0.000 2.608 72 R HA 0.277 4.617 4.340 -0.000 0.000 0.277 72 R C 0.338 176.642 176.300 0.007 0.000 1.341 72 R CA 0.183 56.288 56.100 0.008 0.000 1.199 72 R CB -0.245 30.061 30.300 0.010 0.000 1.156 72 R HN 0.720 nan 8.270 nan 0.000 0.558 73 L N 1.332 122.558 121.223 0.005 0.000 2.362 73 L HA 0.288 4.628 4.340 -0.000 0.000 0.204 73 L C 0.701 177.574 176.870 0.004 0.000 1.060 73 L CA 0.051 54.894 54.840 0.004 0.000 0.827 73 L CB -0.005 42.056 42.059 0.003 0.000 1.027 73 L HN 0.367 nan 8.230 nan 0.000 0.474 74 R N 0.929 121.431 120.500 0.003 0.000 2.538 74 R HA 0.123 4.463 4.340 -0.000 0.000 0.282 74 R C 0.359 176.661 176.300 0.003 0.000 1.009 74 R CA 0.081 56.182 56.100 0.002 0.000 1.063 74 R CB 0.424 30.725 30.300 0.002 0.000 0.945 74 R HN 0.116 nan 8.270 nan 0.000 0.414 75 G N 0.983 109.785 108.800 0.003 0.000 2.621 75 G HA2 0.448 4.408 3.960 -0.000 0.000 0.271 75 G HA3 0.448 4.408 3.960 -0.000 0.000 0.271 75 G C -0.238 174.664 174.900 0.003 0.000 1.236 75 G CA -0.224 44.878 45.100 0.003 0.000 0.958 75 G HN 0.642 nan 8.290 nan 0.000 0.512 76 G N 0.000 108.802 108.800 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