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 3ifw_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRG 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 0.000 176.227 176.300 -0.122 0.000 0.000 1 M CA 0.000 55.253 55.300 -0.079 0.000 0.000 1 M CB 0.000 32.558 32.600 -0.070 0.000 0.000 2 Q N 3.005 122.707 119.800 -0.163 0.000 2.340 2 Q HA 0.765 5.106 4.340 0.001 0.000 0.259 2 Q C -1.318 174.434 176.000 -0.414 0.000 0.964 2 Q CA -0.721 54.910 55.803 -0.287 0.000 0.900 2 Q CB 1.147 29.708 28.738 -0.296 0.000 1.228 2 Q HN 0.688 nan 8.270 nan 0.000 0.449 3 I N -0.392 119.922 120.570 -0.428 0.000 2.910 3 I HA 0.656 4.826 4.170 0.001 0.000 0.310 3 I C -1.248 174.535 176.117 -0.558 0.000 1.043 3 I CA -1.139 59.911 61.300 -0.417 0.000 1.053 3 I CB 1.463 39.346 38.000 -0.195 0.000 1.242 3 I HN 0.350 nan 8.210 nan 0.000 0.452 4 F N 2.613 122.544 119.950 -0.032 0.000 2.508 4 F HA 0.663 5.190 4.527 0.000 0.000 0.325 4 F C -0.255 175.514 175.800 -0.052 0.000 1.090 4 F CA -0.923 57.055 58.000 -0.036 0.000 0.945 4 F CB 2.131 41.111 39.000 -0.033 0.000 1.156 4 F HN 0.105 nan 8.300 nan 0.000 0.463 5 V N 3.073 123.064 119.914 0.128 0.000 2.349 5 V HA 0.335 4.455 4.120 0.001 0.000 0.284 5 V C -0.362 175.735 176.094 0.005 0.000 1.014 5 V CA -1.045 61.277 62.300 0.035 0.000 0.826 5 V CB 1.414 33.248 31.823 0.017 0.000 1.009 5 V HN 0.633 nan 8.190 nan 0.000 0.431 6 K N 3.073 123.421 120.400 -0.087 0.000 2.183 6 K HA 0.637 4.958 4.320 0.001 0.000 0.274 6 K C 0.321 176.891 176.600 -0.049 0.000 1.009 6 K CA -0.295 55.926 56.287 -0.110 0.000 0.888 6 K CB 1.368 33.716 32.500 -0.253 0.000 1.078 6 K HN 0.859 nan 8.250 nan 0.000 0.459 7 T N 0.684 115.238 114.554 -0.001 0.000 2.948 7 T HA 0.168 4.518 4.350 0.001 0.000 0.285 7 T C 1.100 175.827 174.700 0.046 0.000 1.019 7 T CA -0.925 61.193 62.100 0.030 0.000 1.013 7 T CB 1.036 69.917 68.868 0.022 0.000 1.117 7 T HN 0.522 nan 8.240 nan 0.000 0.533 8 L N 1.511 122.764 121.223 0.050 0.000 2.043 8 L HA -0.057 4.283 4.340 0.001 0.000 0.212 8 L C 2.678 179.566 176.870 0.031 0.000 1.075 8 L CA 2.820 57.687 54.840 0.045 0.000 0.752 8 L CB -1.170 40.909 42.059 0.034 0.000 0.891 8 L HN 1.046 nan 8.230 nan 0.000 0.432 9 T N -3.571 110.997 114.554 0.023 0.000 3.051 9 T HA 0.175 4.526 4.350 0.001 0.000 0.269 9 T C 1.491 176.199 174.700 0.012 0.000 1.127 9 T CA 0.628 62.737 62.100 0.015 0.000 1.107 9 T CB -0.425 68.451 68.868 0.012 0.000 0.898 9 T HN 0.749 nan 8.240 nan 0.000 0.517 10 G N 0.895 109.703 108.800 0.014 0.000 2.163 10 G HA2 -0.216 3.745 3.960 0.001 0.000 0.213 10 G HA3 -0.216 3.745 3.960 0.001 0.000 0.213 10 G C -0.094 174.805 174.900 -0.002 0.000 0.991 10 G CA 0.008 45.111 45.100 0.006 0.000 0.653 10 G HN 0.804 nan 8.290 nan 0.000 0.518 11 K N 1.095 121.497 120.400 0.003 0.000 2.249 11 K HA 0.539 4.860 4.320 0.001 0.000 0.280 11 K C -0.447 176.155 176.600 0.003 0.000 1.033 11 K CA 0.141 56.431 56.287 0.004 0.000 0.946 11 K CB 0.427 32.933 32.500 0.010 0.000 1.005 11 K HN 0.056 nan 8.250 nan 0.000 0.469 12 T N 5.238 119.798 114.554 0.010 0.000 2.791 12 T HA 0.383 4.733 4.350 0.001 0.000 0.288 12 T C -0.026 174.724 174.700 0.082 0.000 0.999 12 T CA -0.614 61.507 62.100 0.034 0.000 0.952 12 T CB 0.310 69.178 68.868 -0.000 0.000 0.938 12 T HN 0.429 nan 8.240 nan 0.000 0.444 13 I N 2.427 123.049 120.570 0.086 0.000 2.396 13 I HA 0.315 4.486 4.170 0.001 0.000 0.292 13 I C 0.585 176.763 176.117 0.101 0.000 0.999 13 I CA -0.594 60.750 61.300 0.073 0.000 1.310 13 I CB 1.115 39.135 38.000 0.033 0.000 1.404 13 I HN 0.426 nan 8.210 nan 0.000 0.496 14 T N 7.221 121.811 114.554 0.059 0.000 2.749 14 T HA 0.557 4.907 4.350 0.001 0.000 0.287 14 T C -0.206 174.442 174.700 -0.087 0.000 0.970 14 T CA -0.403 61.674 62.100 -0.037 0.000 0.980 14 T CB 0.512 69.376 68.868 -0.007 0.000 0.924 14 T HN 0.278 nan 8.240 nan 0.000 0.456 15 L N 3.138 124.269 121.223 -0.153 0.000 2.346 15 L HA 0.491 4.832 4.340 0.001 0.000 0.276 15 L C 0.132 176.917 176.870 -0.141 0.000 1.006 15 L CA -1.050 53.720 54.840 -0.117 0.000 0.817 15 L CB 1.690 43.693 42.059 -0.095 0.000 1.272 15 L HN 0.432 nan 8.230 nan 0.000 0.421 16 E N 3.869 124.011 120.200 -0.098 0.000 2.081 16 E HA 0.429 4.780 4.350 0.001 0.000 0.281 16 E C -0.513 176.043 176.600 -0.074 0.000 0.986 16 E CA -0.146 56.200 56.400 -0.089 0.000 0.796 16 E CB 1.990 31.651 29.700 -0.065 0.000 1.085 16 E HN 0.404 nan 8.360 nan 0.000 0.398 17 V N -0.190 119.676 119.914 -0.080 0.000 3.156 17 V HA 0.656 4.776 4.120 0.001 0.000 0.310 17 V C -0.271 175.790 176.094 -0.056 0.000 1.234 17 V CA -1.022 61.239 62.300 -0.065 0.000 1.065 17 V CB 2.291 34.071 31.823 -0.072 0.000 1.088 17 V HN 0.477 nan 8.190 nan 0.000 0.451 18 E N -0.072 120.101 120.200 -0.046 0.000 2.393 18 E HA 0.481 4.832 4.350 0.001 0.000 0.273 18 E C -2.452 174.127 176.600 -0.036 0.000 0.918 18 E CA -1.861 54.515 56.400 -0.039 0.000 0.773 18 E CB 2.922 32.604 29.700 -0.030 0.000 1.275 18 E HN 0.510 nan 8.360 nan 0.000 0.451 19 P HA -0.099 nan 4.420 nan 0.000 0.221 19 P C 0.691 177.978 177.300 -0.022 0.000 1.145 19 P CA 1.061 64.144 63.100 -0.029 0.000 0.795 19 P CB 0.286 31.971 31.700 -0.026 0.000 0.775 20 S N -1.178 114.509 115.700 -0.021 0.000 2.453 20 S HA -0.050 4.420 4.470 0.001 0.000 0.231 20 S C 0.595 175.187 174.600 -0.013 0.000 1.005 20 S CA 0.674 58.864 58.200 -0.017 0.000 0.949 20 S CB -0.833 62.357 63.200 -0.016 0.000 0.774 20 S HN 0.239 nan 8.310 nan 0.000 0.510 21 D N 3.139 123.530 120.400 -0.015 0.000 2.417 21 D HA 0.184 4.825 4.640 0.001 0.000 0.250 21 D C 0.642 176.942 176.300 -0.000 0.000 1.166 21 D CA 0.257 54.250 54.000 -0.011 0.000 0.881 21 D CB 0.700 41.489 40.800 -0.020 0.000 1.164 21 D HN 0.286 nan 8.370 nan 0.000 0.467 22 T N -0.676 113.882 114.554 0.006 0.000 2.828 22 T HA 0.119 4.470 4.350 0.001 0.000 0.290 22 T C 1.749 176.464 174.700 0.024 0.000 1.019 22 T CA -0.866 61.247 62.100 0.021 0.000 1.031 22 T CB 0.767 69.646 68.868 0.018 0.000 1.001 22 T HN 0.110 nan 8.240 nan 0.000 0.531 23 I N 0.464 121.061 120.570 0.046 0.000 2.264 23 I HA -0.120 4.050 4.170 0.001 0.000 0.248 23 I C 2.554 178.683 176.117 0.020 0.000 1.111 23 I CA 1.438 62.760 61.300 0.035 0.000 1.382 23 I CB -1.467 36.567 38.000 0.056 0.000 1.060 23 I HN 0.909 nan 8.210 nan 0.000 0.418 24 E N 1.102 121.315 120.200 0.022 0.000 2.085 24 E HA -0.239 4.111 4.350 0.001 0.000 0.194 24 E C 1.849 178.453 176.600 0.007 0.000 0.994 24 E CA 1.229 57.638 56.400 0.014 0.000 0.801 24 E CB 0.105 29.814 29.700 0.015 0.000 0.743 24 E HN 0.460 nan 8.360 nan 0.000 0.453 25 N N 0.149 118.851 118.700 0.004 0.000 2.188 25 N HA -0.124 4.617 4.740 0.001 0.000 0.184 25 N C 1.902 177.408 175.510 -0.008 0.000 1.018 25 N CA 0.889 53.937 53.050 -0.003 0.000 0.858 25 N CB -0.199 38.285 38.487 -0.005 0.000 0.989 25 N HN 0.066 nan 8.380 nan 0.000 0.426 26 V N 1.645 121.554 119.914 -0.008 0.000 2.307 26 V HA -0.184 3.936 4.120 0.001 0.000 0.245 26 V C 2.160 178.248 176.094 -0.011 0.000 1.045 26 V CA 1.468 63.758 62.300 -0.016 0.000 1.024 26 V CB -0.345 31.466 31.823 -0.020 0.000 0.651 26 V HN 0.277 nan 8.190 nan 0.000 0.449 27 K N 0.272 120.670 120.400 -0.004 0.000 2.097 27 K HA -0.134 4.186 4.320 0.001 0.000 0.206 27 K C 2.246 178.845 176.600 -0.001 0.000 1.049 27 K CA 1.442 57.729 56.287 -0.000 0.000 0.933 27 K CB -0.392 32.111 32.500 0.005 0.000 0.717 27 K HN 0.485 nan 8.250 nan 0.000 0.442 28 A N 1.620 124.438 122.820 -0.002 0.000 1.969 28 A HA -0.172 4.149 4.320 0.001 0.000 0.218 28 A C 1.797 179.378 177.584 -0.006 0.000 1.169 28 A CA 1.393 53.428 52.037 -0.003 0.000 0.635 28 A CB -0.192 18.806 19.000 -0.003 0.000 0.810 28 A HN 0.185 nan 8.150 nan 0.000 0.445 29 K N -0.522 119.872 120.400 -0.010 0.000 2.155 29 K HA 0.070 4.390 4.320 0.001 0.000 0.203 29 K C 1.628 178.222 176.600 -0.011 0.000 1.052 29 K CA 1.153 57.432 56.287 -0.014 0.000 0.948 29 K CB -0.246 32.241 32.500 -0.022 0.000 0.728 29 K HN 0.512 nan 8.250 nan 0.000 0.448 30 I N 1.205 121.770 120.570 -0.008 0.000 2.315 30 I HA -0.280 3.890 4.170 0.001 0.000 0.248 30 I C 2.758 178.874 176.117 -0.001 0.000 1.117 30 I CA 1.106 62.404 61.300 -0.004 0.000 1.404 30 I CB -0.163 37.837 38.000 -0.001 0.000 1.071 30 I HN 0.264 nan 8.210 nan 0.000 0.419 31 Q N 0.908 120.708 119.800 -0.001 0.000 2.096 31 Q HA -0.267 4.073 4.340 0.001 0.000 0.204 31 Q C 1.471 177.470 176.000 -0.001 0.000 0.982 31 Q CA 2.027 57.830 55.803 0.000 0.000 0.850 31 Q CB 0.026 28.764 28.738 0.000 0.000 0.901 31 Q HN 0.462 nan 8.270 nan 0.000 0.422 32 D N -0.115 120.283 120.400 -0.003 0.000 2.219 32 D HA -0.098 4.542 4.640 0.001 0.000 0.205 32 D C 1.583 177.881 176.300 -0.003 0.000 0.970 32 D CA 0.833 54.831 54.000 -0.004 0.000 0.851 32 D CB 0.080 40.877 40.800 -0.006 0.000 0.943 32 D HN 0.134 nan 8.370 nan 0.000 0.488 33 K N 0.035 120.433 120.400 -0.002 0.000 2.166 33 K HA 0.039 4.360 4.320 0.001 0.000 0.201 33 K C 1.352 177.954 176.600 0.003 0.000 1.052 33 K CA 0.751 57.037 56.287 -0.000 0.000 0.969 33 K CB 0.537 33.036 32.500 -0.001 0.000 0.761 33 K HN 0.065 nan 8.250 nan 0.000 0.459 34 E N -1.522 118.680 120.200 0.003 0.000 2.421 34 E HA 0.114 4.464 4.350 0.001 0.000 0.209 34 E C 0.970 177.573 176.600 0.004 0.000 0.871 34 E CA 0.713 57.115 56.400 0.005 0.000 1.064 34 E CB 1.175 30.879 29.700 0.007 0.000 1.075 34 E HN 0.370 nan 8.360 nan 0.000 0.513 35 G N 1.886 110.688 108.800 0.003 0.000 2.176 35 G HA2 -0.254 3.706 3.960 0.001 0.000 0.232 35 G HA3 -0.254 3.706 3.960 0.001 0.000 0.232 35 G C 0.323 175.225 174.900 0.004 0.000 0.986 35 G CA 0.169 45.271 45.100 0.003 0.000 0.643 35 G HN 0.207 nan 8.290 nan 0.000 0.522 36 I N 3.680 124.253 120.570 0.005 0.000 2.452 36 I HA 0.266 4.436 4.170 0.001 0.000 0.287 36 I C -1.385 174.735 176.117 0.005 0.000 1.079 36 I CA -1.976 59.328 61.300 0.006 0.000 1.387 36 I CB 0.811 38.815 38.000 0.008 0.000 1.404 36 I HN -0.057 nan 8.210 nan 0.000 0.522 37 P HA 0.113 nan 4.420 nan 0.000 0.271 37 P C -2.267 175.036 177.300 0.006 0.000 1.218 37 P CA -1.471 61.632 63.100 0.005 0.000 0.780 37 P CB 0.251 31.954 31.700 0.005 0.000 0.901 38 P HA -0.192 nan 4.420 nan 0.000 0.217 38 P C 0.910 178.215 177.300 0.009 0.000 1.148 38 P CA 1.550 64.655 63.100 0.007 0.000 0.828 38 P CB -0.074 31.630 31.700 0.007 0.000 0.783 39 D N -0.786 119.619 120.400 0.008 0.000 2.178 39 D HA -0.156 4.485 4.640 0.001 0.000 0.201 39 D C 1.843 178.148 176.300 0.009 0.000 0.980 39 D CA 1.099 55.104 54.000 0.009 0.000 0.842 39 D CB -0.486 40.318 40.800 0.007 0.000 0.948 39 D HN 0.362 nan 8.370 nan 0.000 0.472 40 Q N -0.250 119.555 119.800 0.009 0.000 2.425 40 Q HA 0.068 4.408 4.340 0.001 0.000 0.204 40 Q C 0.215 176.222 176.000 0.012 0.000 0.933 40 Q CA 0.233 56.042 55.803 0.010 0.000 0.939 40 Q CB 0.362 29.105 28.738 0.009 0.000 1.044 40 Q HN 0.385 nan 8.270 nan 0.000 0.513 41 Q N 1.027 120.835 119.800 0.012 0.000 2.256 41 Q HA 0.330 4.670 4.340 0.001 0.000 0.254 41 Q C -0.545 175.465 176.000 0.016 0.000 0.916 41 Q CA -0.251 55.561 55.803 0.014 0.000 0.932 41 Q CB 1.082 29.827 28.738 0.013 0.000 1.207 41 Q HN -0.105 nan 8.270 nan 0.000 0.426 42 R N 2.596 123.108 120.500 0.019 0.000 2.513 42 R HA 0.479 4.820 4.340 0.001 0.000 0.301 42 R C -1.050 175.266 176.300 0.027 0.000 0.968 42 R CA -0.587 55.525 56.100 0.020 0.000 0.872 42 R CB 1.091 31.401 30.300 0.018 0.000 1.177 42 R HN 0.592 nan 8.270 nan 0.000 0.444 43 L N 4.376 125.611 121.223 0.021 0.000 2.282 43 L HA 0.520 4.860 4.340 0.001 0.000 0.288 43 L C -0.097 176.792 176.870 0.032 0.000 1.033 43 L CA -0.692 54.165 54.840 0.030 0.000 0.807 43 L CB 1.171 43.235 42.059 0.009 0.000 1.209 43 L HN 0.300 nan 8.230 nan 0.000 0.423 44 I N 3.613 124.234 120.570 0.085 0.000 2.406 44 I HA 0.378 4.549 4.170 0.001 0.000 0.290 44 I C -0.789 175.443 176.117 0.191 0.000 0.999 44 I CA -0.392 60.959 61.300 0.085 0.000 1.124 44 I CB 1.570 39.602 38.000 0.052 0.000 1.289 44 I HN 0.379 nan 8.210 nan 0.000 0.441 45 F N 5.226 125.145 119.950 -0.052 0.000 2.539 45 F HA 0.665 5.192 4.527 0.000 0.000 0.318 45 F C 0.664 176.443 175.800 -0.035 0.000 1.135 45 F CA -0.543 57.443 58.000 -0.024 0.000 0.915 45 F CB 1.766 40.717 39.000 -0.081 0.000 1.176 45 F HN 0.726 nan 8.300 nan 0.000 0.440 46 A N 3.998 126.425 122.820 -0.656 0.000 2.687 46 A HA 0.145 4.465 4.320 0.001 0.000 0.299 46 A C 1.488 178.941 177.584 -0.218 0.000 1.497 46 A CA 1.435 53.180 52.037 -0.486 0.000 0.751 46 A CB -2.189 16.477 19.000 -0.556 0.000 1.048 46 A HN 2.696 nan 8.150 nan 0.000 0.464 47 G N -1.533 107.164 108.800 -0.171 0.000 2.168 47 G HA2 -0.277 3.683 3.960 0.001 0.000 0.257 47 G HA3 -0.277 3.683 3.960 0.001 0.000 0.257 47 G C -0.009 174.851 174.900 -0.068 0.000 0.997 47 G CA 1.467 46.499 45.100 -0.113 0.000 0.708 47 G HN 1.731 nan 8.290 nan 0.000 0.520 48 K N 0.190 120.557 120.400 -0.056 0.000 2.443 48 K HA 0.408 4.728 4.320 0.001 0.000 0.252 48 K C 0.181 176.758 176.600 -0.038 0.000 0.933 48 K CA -0.741 55.528 56.287 -0.029 0.000 0.792 48 K CB 0.981 33.478 32.500 -0.006 0.000 1.185 48 K HN 0.223 nan 8.250 nan 0.000 0.425 49 Q N 3.717 123.504 119.800 -0.022 0.000 2.289 49 Q HA 0.099 4.439 4.340 0.001 0.000 0.273 49 Q C -0.424 175.542 176.000 -0.057 0.000 1.029 49 Q CA 0.157 55.947 55.803 -0.023 0.000 0.896 49 Q CB 0.618 29.356 28.738 0.001 0.000 1.182 49 Q HN 0.431 nan 8.270 nan 0.000 0.385 50 L N 2.817 123.975 121.223 -0.108 0.000 2.319 50 L HA 0.212 4.552 4.340 0.001 0.000 0.280 50 L C 0.258 177.131 176.870 0.005 0.000 1.099 50 L CA -0.340 54.388 54.840 -0.186 0.000 0.828 50 L CB 0.572 42.466 42.059 -0.276 0.000 1.150 50 L HN 0.538 nan 8.230 nan 0.000 0.442 51 E N 2.356 122.632 120.200 0.128 0.000 2.266 51 E HA 0.130 4.480 4.350 0.001 0.000 0.277 51 E C -0.871 175.797 176.600 0.113 0.000 1.018 51 E CA -0.536 55.935 56.400 0.119 0.000 0.840 51 E CB 0.814 30.596 29.700 0.137 0.000 1.082 51 E HN 0.325 nan 8.360 nan 0.000 0.395 52 D N 2.950 123.391 120.400 0.068 0.000 2.455 52 D HA 0.239 4.879 4.640 0.001 0.000 0.241 52 D C 1.026 177.357 176.300 0.052 0.000 1.138 52 D CA 1.442 55.474 54.000 0.053 0.000 0.877 52 D CB 1.115 41.936 40.800 0.034 0.000 1.187 52 D HN 0.724 nan 8.370 nan 0.000 0.451 53 G N 2.469 111.295 108.800 0.045 0.000 2.345 53 G HA2 -0.247 3.714 3.960 0.001 0.000 0.218 53 G HA3 -0.247 3.714 3.960 0.001 0.000 0.218 53 G C 0.459 175.377 174.900 0.031 0.000 1.058 53 G CA -0.452 44.667 45.100 0.031 0.000 0.632 53 G HN 0.480 nan 8.290 nan 0.000 0.508 54 R N 2.312 122.847 120.500 0.058 0.000 2.491 54 R HA 0.447 4.788 4.340 0.001 0.000 0.283 54 R C 0.954 177.298 176.300 0.073 0.000 1.072 54 R CA 0.693 56.819 56.100 0.043 0.000 1.048 54 R CB 0.618 30.971 30.300 0.088 0.000 0.983 54 R HN 0.603 nan 8.270 nan 0.000 0.450 55 T N -1.155 113.407 114.554 0.014 0.000 2.847 55 T HA 0.225 4.575 4.350 0.001 0.000 0.279 55 T C 1.812 176.559 174.700 0.078 0.000 0.984 55 T CA -0.823 61.294 62.100 0.029 0.000 0.988 55 T CB 0.714 69.577 68.868 -0.008 0.000 1.040 55 T HN 0.472 nan 8.240 nan 0.000 0.528 56 L N 0.632 121.887 121.223 0.055 0.000 2.141 56 L HA -0.052 4.289 4.340 0.001 0.000 0.209 56 L C 3.122 180.012 176.870 0.032 0.000 1.094 56 L CA 1.258 56.129 54.840 0.051 0.000 0.763 56 L CB -0.666 41.379 42.059 -0.024 0.000 0.908 56 L HN 0.873 nan 8.230 nan 0.000 0.437 57 S N -0.333 115.365 115.700 -0.004 0.000 2.399 57 S HA -0.197 4.273 4.470 0.001 0.000 0.231 57 S C 1.572 176.142 174.600 -0.049 0.000 1.022 57 S CA 1.306 59.493 58.200 -0.022 0.000 0.983 57 S CB -0.228 62.955 63.200 -0.029 0.000 0.803 57 S HN 0.397 nan 8.310 nan 0.000 0.480 58 D N -0.270 120.065 120.400 -0.109 0.000 2.351 58 D HA -0.032 4.609 4.640 0.001 0.000 0.216 58 D C 0.266 176.301 176.300 -0.442 0.000 0.968 58 D CA 0.894 54.724 54.000 -0.282 0.000 0.899 58 D CB -0.062 40.504 40.800 -0.390 0.000 0.907 58 D HN 0.626 nan 8.370 nan 0.000 0.514 59 Y N -0.519 119.778 120.300 -0.005 0.000 2.641 59 Y HA 0.138 4.689 4.550 0.001 0.000 0.248 59 Y C 0.276 176.187 175.900 0.019 0.000 1.170 59 Y CA -0.637 57.477 58.100 0.024 0.000 1.201 59 Y CB 0.205 38.680 38.460 0.026 0.000 1.232 59 Y HN -0.240 nan 8.280 nan 0.000 0.537 60 N N 0.766 119.518 118.700 0.087 0.000 2.721 60 N HA -0.226 4.514 4.740 0.001 0.000 0.249 60 N C -0.616 174.905 175.510 0.020 0.000 1.072 60 N CA 0.793 53.876 53.050 0.055 0.000 0.710 60 N CB -1.673 36.861 38.487 0.079 0.000 0.993 60 N HN 0.430 nan 8.380 nan 0.000 0.547 61 I N 0.835 121.367 120.570 -0.064 0.000 2.517 61 I HA -0.068 4.102 4.170 0.001 0.000 0.285 61 I C 1.156 177.197 176.117 -0.126 0.000 1.106 61 I CA 0.297 61.454 61.300 -0.238 0.000 1.402 61 I CB 0.413 38.182 38.000 -0.384 0.000 1.399 61 I HN 0.019 nan 8.210 nan 0.000 0.535 62 Q N 6.443 126.192 119.800 -0.086 0.000 2.166 62 Q HA 0.330 4.671 4.340 0.001 0.000 0.226 62 Q C -0.268 175.710 176.000 -0.038 0.000 0.989 62 Q CA -0.905 54.881 55.803 -0.028 0.000 0.966 62 Q CB 1.055 29.808 28.738 0.025 0.000 1.173 62 Q HN 0.508 nan 8.270 nan 0.000 0.509 63 K N 0.065 120.454 120.400 -0.020 0.000 2.326 63 K HA 0.121 4.442 4.320 0.001 0.000 0.275 63 K C -0.370 176.247 176.600 0.027 0.000 1.018 63 K CA -0.078 56.193 56.287 -0.028 0.000 0.962 63 K CB 0.639 33.124 32.500 -0.025 0.000 0.953 63 K HN 0.486 nan 8.250 nan 0.000 0.475 64 E N -0.853 119.362 120.200 0.025 0.000 3.916 64 E HA -0.211 4.139 4.350 0.001 0.000 0.331 64 E C -0.704 176.093 176.600 0.328 0.000 0.729 64 E CA 1.504 58.055 56.400 0.251 0.000 1.222 64 E CB -1.554 28.307 29.700 0.269 0.000 1.633 64 E HN 0.830 nan 8.360 nan 0.000 0.437 65 S N -0.975 114.836 115.700 0.185 0.000 2.601 65 S HA 0.571 5.042 4.470 0.001 0.000 0.271 65 S C 0.300 175.053 174.600 0.254 0.000 1.305 65 S CA -0.354 57.980 58.200 0.222 0.000 1.022 65 S CB 1.893 65.182 63.200 0.147 0.000 0.940 65 S HN 0.053 nan 8.310 nan 0.000 0.525 66 T N 3.106 117.843 114.554 0.306 0.000 2.771 66 T HA 0.482 4.832 4.350 0.001 0.000 0.281 66 T C -0.131 174.722 174.700 0.254 0.000 0.982 66 T CA -0.609 61.624 62.100 0.220 0.000 0.978 66 T CB 0.392 69.312 68.868 0.087 0.000 0.930 66 T HN 0.529 nan 8.240 nan 0.000 0.447 67 L N 3.147 124.450 121.223 0.134 0.000 2.360 67 L HA 0.503 4.843 4.340 0.001 0.000 0.271 67 L C 0.470 177.334 176.870 -0.009 0.000 1.057 67 L CA -1.115 53.819 54.840 0.156 0.000 0.803 67 L CB 0.802 42.906 42.059 0.075 0.000 1.207 67 L HN 0.542 nan 8.230 nan 0.000 0.445 68 H N 2.392 121.518 119.070 0.093 0.000 2.457 68 H HA 0.341 4.898 4.556 0.001 0.000 0.335 68 H C -0.942 174.408 175.328 0.036 0.000 1.115 68 H CA -0.740 55.340 56.048 0.053 0.000 1.219 68 H CB 2.730 32.511 29.762 0.032 0.000 1.471 68 H HN 0.210 nan 8.280 nan 0.000 0.491 69 L N 4.494 125.784 121.223 0.111 0.000 2.280 69 L HA 0.280 4.620 4.340 0.001 0.000 0.287 69 L C -1.024 175.887 176.870 0.069 0.000 1.023 69 L CA -0.524 54.358 54.840 0.070 0.000 0.819 69 L CB 0.950 43.033 42.059 0.039 0.000 1.212 69 L HN 0.279 nan 8.230 nan 0.000 0.420 70 V N 6.469 126.416 119.914 0.055 0.000 2.435 70 V HA 0.443 4.563 4.120 0.001 0.000 0.290 70 V C 0.037 176.147 176.094 0.027 0.000 1.030 70 V CA -0.612 61.712 62.300 0.039 0.000 0.881 70 V CB 1.647 33.488 31.823 0.030 0.000 0.983 70 V HN 0.589 nan 8.190 nan 0.000 0.445 71 L N 5.691 126.928 121.223 0.022 0.000 2.282 71 L HA 0.582 4.922 4.340 0.001 0.000 0.288 71 L C 0.385 177.263 176.870 0.013 0.000 1.033 71 L CA -0.670 54.180 54.840 0.017 0.000 0.807 71 L CB 1.260 43.328 42.059 0.016 0.000 1.209 71 L HN 0.474 nan 8.230 nan 0.000 0.423 72 R N 5.047 125.554 120.500 0.012 0.000 3.171 72 R HA 0.415 4.755 4.340 0.001 0.000 0.241 72 R C -0.676 175.628 176.300 0.008 0.000 1.421 72 R CA -0.268 55.838 56.100 0.009 0.000 1.444 72 R CB -0.146 30.160 30.300 0.009 0.000 1.247 72 R HN 0.537 nan 8.270 nan 0.000 0.636 73 L N 1.557 122.784 121.223 0.008 0.000 2.375 73 L HA 0.514 4.855 4.340 0.001 0.000 0.268 73 L C 0.631 177.504 176.870 0.006 0.000 1.058 73 L CA -0.852 53.992 54.840 0.007 0.000 0.803 73 L CB 1.044 43.107 42.059 0.007 0.000 1.212 73 L HN 0.128 nan 8.230 nan 0.000 0.451 74 R N 0.160 120.663 120.500 0.005 0.000 2.393 74 R HA 0.637 4.978 4.340 0.001 0.000 0.310 74 R C -0.102 176.200 176.300 0.004 0.000 0.968 74 R CA -0.378 55.724 56.100 0.004 0.000 0.867 74 R CB 1.748 32.050 30.300 0.004 0.000 1.124 74 R HN 0.808 nan 8.270 nan 0.000 0.450 75 G N 0.000 108.802 108.800 0.004 0.000 5.446 75 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 75 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 75 G CA 0.000 45.102 45.100 0.003 0.000 0.502 75 G HN 0.000 nan 8.290 nan 0.000 0.925