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 1aar_1_A 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 0.000 176.227 176.300 -0.122 0.000 0.000 1 M CA 0.000 55.249 55.300 -0.085 0.000 0.000 1 M CB 0.000 32.552 32.600 -0.080 0.000 0.000 2 Q N 3.727 123.429 119.800 -0.164 0.000 2.278 2 Q HA 0.789 5.127 4.340 -0.003 0.000 0.257 2 Q C -1.424 174.329 176.000 -0.411 0.000 0.928 2 Q CA -0.761 54.882 55.803 -0.267 0.000 0.932 2 Q CB 1.298 29.875 28.738 -0.269 0.000 1.221 2 Q HN 0.729 nan 8.270 nan 0.000 0.434 3 I N 0.333 120.638 120.570 -0.441 0.000 2.582 3 I HA 0.520 4.688 4.170 -0.003 0.000 0.292 3 I C -1.370 174.426 176.117 -0.534 0.000 1.066 3 I CA -1.175 59.836 61.300 -0.482 0.000 1.053 3 I CB 1.387 39.241 38.000 -0.243 0.000 1.241 3 I HN 0.378 nan 8.210 nan 0.000 0.421 4 F N 4.764 124.695 119.950 -0.031 0.000 2.396 4 F HA 0.578 5.102 4.527 -0.004 0.000 0.343 4 F C 0.234 175.997 175.800 -0.061 0.000 1.104 4 F CA -0.887 57.090 58.000 -0.039 0.000 1.161 4 F CB 1.543 40.521 39.000 -0.037 0.000 1.146 4 F HN 0.144 nan 8.300 nan 0.000 0.522 5 V N 3.768 123.746 119.914 0.107 0.000 2.326 5 V HA 0.303 4.421 4.120 -0.003 0.000 0.281 5 V C -0.288 175.825 176.094 0.032 0.000 1.015 5 V CA -1.074 61.243 62.300 0.029 0.000 0.823 5 V CB 1.152 32.984 31.823 0.015 0.000 1.009 5 V HN 0.650 nan 8.190 nan 0.000 0.436 6 K N 2.615 122.997 120.400 -0.029 0.000 2.185 6 K HA 0.542 4.860 4.320 -0.003 0.000 0.269 6 K C 0.038 176.712 176.600 0.123 0.000 0.987 6 K CA -0.441 55.858 56.287 0.020 0.000 0.865 6 K CB 1.916 34.403 32.500 -0.021 0.000 1.090 6 K HN 0.546 nan 8.250 nan 0.000 0.450 7 T N 2.434 117.054 114.554 0.109 0.000 2.904 7 T HA 0.173 4.521 4.350 -0.003 0.000 0.290 7 T C 1.521 176.292 174.700 0.119 0.000 1.018 7 T CA -0.407 61.755 62.100 0.104 0.000 1.075 7 T CB 0.496 69.400 68.868 0.060 0.000 0.986 7 T HN 0.420 nan 8.240 nan 0.000 0.523 8 L N 2.018 123.289 121.223 0.080 0.000 2.395 8 L HA 0.023 4.361 4.340 -0.003 0.000 0.218 8 L C 2.460 179.344 176.870 0.023 0.000 1.130 8 L CA 1.006 55.867 54.840 0.035 0.000 0.826 8 L CB -0.633 41.422 42.059 -0.006 0.000 0.941 8 L HN 0.779 nan 8.230 nan 0.000 0.451 9 T N -3.680 110.890 114.554 0.028 0.000 3.272 9 T HA 0.362 4.710 4.350 -0.003 0.000 0.250 9 T C 1.271 175.984 174.700 0.021 0.000 1.082 9 T CA 0.470 62.582 62.100 0.019 0.000 0.968 9 T CB 0.604 69.481 68.868 0.016 0.000 1.015 9 T HN 0.487 nan 8.240 nan 0.000 0.563 10 G N 2.141 110.959 108.800 0.030 0.000 3.047 10 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.203 10 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.203 10 G C 0.105 175.022 174.900 0.028 0.000 1.444 10 G CA -0.236 44.880 45.100 0.025 0.000 1.020 10 G HN 0.968 nan 8.290 nan 0.000 0.563 11 K N 2.330 122.746 120.400 0.027 0.000 2.484 11 K HA 0.474 4.792 4.320 -0.003 0.000 0.280 11 K C -0.353 176.268 176.600 0.034 0.000 1.013 11 K CA 1.043 57.346 56.287 0.026 0.000 1.029 11 K CB 0.542 33.057 32.500 0.024 0.000 0.902 11 K HN 0.244 nan 8.250 nan 0.000 0.481 12 T N 5.335 119.906 114.554 0.029 0.000 2.767 12 T HA 0.407 4.755 4.350 -0.003 0.000 0.288 12 T C 0.034 174.774 174.700 0.066 0.000 0.963 12 T CA -0.633 61.493 62.100 0.044 0.000 1.019 12 T CB 0.266 69.140 68.868 0.011 0.000 0.923 12 T HN 0.520 nan 8.240 nan 0.000 0.468 13 I N 3.543 124.162 120.570 0.082 0.000 2.362 13 I HA 0.328 4.496 4.170 -0.003 0.000 0.289 13 I C 0.713 176.891 176.117 0.102 0.000 0.994 13 I CA -0.823 60.520 61.300 0.071 0.000 1.158 13 I CB 1.600 39.626 38.000 0.043 0.000 1.315 13 I HN 0.621 nan 8.210 nan 0.000 0.451 14 T N 5.435 120.047 114.554 0.097 0.000 2.795 14 T HA 0.790 5.138 4.350 -0.003 0.000 0.282 14 T C -0.475 174.222 174.700 -0.004 0.000 0.980 14 T CA -0.682 61.465 62.100 0.078 0.000 1.012 14 T CB 1.308 70.256 68.868 0.134 0.000 0.936 14 T HN 0.364 nan 8.240 nan 0.000 0.457 15 L N 1.534 122.716 121.223 -0.068 0.000 2.376 15 L HA 0.591 4.929 4.340 -0.003 0.000 0.258 15 L C -0.351 176.461 176.870 -0.096 0.000 1.013 15 L CA -1.151 53.650 54.840 -0.066 0.000 0.822 15 L CB 2.438 44.460 42.059 -0.061 0.000 1.388 15 L HN 0.581 nan 8.230 nan 0.000 0.413 16 E N 2.427 122.586 120.200 -0.068 0.000 2.129 16 E HA 0.466 4.814 4.350 -0.003 0.000 0.268 16 E C -0.926 175.636 176.600 -0.063 0.000 0.900 16 E CA -0.229 56.128 56.400 -0.071 0.000 0.755 16 E CB 2.403 32.072 29.700 -0.052 0.000 1.117 16 E HN 0.406 nan 8.360 nan 0.000 0.410 17 V N -0.075 119.794 119.914 -0.075 0.000 3.113 17 V HA 0.579 4.697 4.120 -0.003 0.000 0.316 17 V C -0.045 176.015 176.094 -0.057 0.000 1.125 17 V CA -1.053 61.210 62.300 -0.063 0.000 1.026 17 V CB 2.064 33.843 31.823 -0.073 0.000 1.080 17 V HN 0.423 nan 8.190 nan 0.000 0.444 18 E N 1.934 122.105 120.200 -0.047 0.000 2.231 18 E HA 0.374 4.722 4.350 -0.003 0.000 0.277 18 E C -2.049 174.523 176.600 -0.046 0.000 0.999 18 E CA -1.849 54.526 56.400 -0.042 0.000 0.827 18 E CB 1.698 31.378 29.700 -0.032 0.000 1.101 18 E HN 0.547 nan 8.360 nan 0.000 0.393 19 P HA -0.157 nan 4.420 nan 0.000 0.216 19 P C 0.781 178.056 177.300 -0.042 0.000 1.150 19 P CA 1.235 64.307 63.100 -0.047 0.000 0.843 19 P CB 0.259 31.934 31.700 -0.041 0.000 0.787 20 S N -1.445 114.234 115.700 -0.035 0.000 2.593 20 S HA 0.031 4.499 4.470 -0.003 0.000 0.217 20 S C 0.540 175.123 174.600 -0.027 0.000 0.966 20 S CA -0.041 58.140 58.200 -0.031 0.000 0.914 20 S CB -0.747 62.437 63.200 -0.027 0.000 0.776 20 S HN 0.172 nan 8.310 nan 0.000 0.523 21 D N 3.429 123.813 120.400 -0.027 0.000 2.472 21 D HA 0.055 4.693 4.640 -0.003 0.000 0.237 21 D C 0.770 177.064 176.300 -0.011 0.000 1.141 21 D CA 0.580 54.568 54.000 -0.020 0.000 0.875 21 D CB 0.824 41.609 40.800 -0.025 0.000 1.192 21 D HN 0.305 nan 8.370 nan 0.000 0.450 22 T N -0.548 114.003 114.554 -0.004 0.000 2.828 22 T HA 0.158 4.506 4.350 -0.003 0.000 0.290 22 T C 1.872 176.585 174.700 0.021 0.000 1.019 22 T CA -0.891 61.214 62.100 0.009 0.000 1.031 22 T CB 0.797 69.670 68.868 0.007 0.000 1.001 22 T HN 0.172 nan 8.240 nan 0.000 0.531 23 I N 0.948 121.548 120.570 0.049 0.000 2.361 23 I HA -0.113 4.055 4.170 -0.003 0.000 0.251 23 I C 2.705 178.838 176.117 0.027 0.000 1.133 23 I CA 1.489 62.818 61.300 0.049 0.000 1.413 23 I CB -1.222 36.831 38.000 0.089 0.000 1.073 23 I HN 0.920 nan 8.210 nan 0.000 0.424 24 E N 1.577 121.793 120.200 0.026 0.000 2.153 24 E HA -0.277 4.071 4.350 -0.003 0.000 0.194 24 E C 1.694 178.299 176.600 0.008 0.000 0.988 24 E CA 1.594 58.004 56.400 0.017 0.000 0.811 24 E CB -0.251 29.459 29.700 0.016 0.000 0.746 24 E HN 0.415 nan 8.360 nan 0.000 0.466 25 N N 0.066 118.769 118.700 0.005 0.000 2.142 25 N HA -0.114 4.624 4.740 -0.003 0.000 0.186 25 N C 1.921 177.427 175.510 -0.006 0.000 1.023 25 N CA 1.571 54.620 53.050 -0.002 0.000 0.852 25 N CB -0.041 38.442 38.487 -0.006 0.000 0.998 25 N HN 0.015 nan 8.380 nan 0.000 0.424 26 V N 1.032 120.942 119.914 -0.007 0.000 2.343 26 V HA -0.232 3.886 4.120 -0.003 0.000 0.247 26 V C 2.085 178.176 176.094 -0.006 0.000 1.051 26 V CA 1.535 63.827 62.300 -0.013 0.000 1.036 26 V CB -0.425 31.386 31.823 -0.019 0.000 0.654 26 V HN 0.343 nan 8.190 nan 0.000 0.451 27 K N 0.447 120.847 120.400 0.001 0.000 2.026 27 K HA -0.145 4.173 4.320 -0.003 0.000 0.208 27 K C 2.328 178.929 176.600 0.003 0.000 1.048 27 K CA 1.567 57.856 56.287 0.004 0.000 0.929 27 K CB -0.473 32.033 32.500 0.009 0.000 0.713 27 K HN 0.474 nan 8.250 nan 0.000 0.439 28 A N 1.747 124.568 122.820 0.001 0.000 1.972 28 A HA -0.186 4.132 4.320 -0.003 0.000 0.219 28 A C 1.866 179.449 177.584 -0.002 0.000 1.169 28 A CA 1.514 53.551 52.037 0.000 0.000 0.635 28 A CB -0.251 18.749 19.000 -0.001 0.000 0.810 28 A HN 0.204 nan 8.150 nan 0.000 0.446 29 K N -0.642 119.755 120.400 -0.005 0.000 2.155 29 K HA 0.098 4.416 4.320 -0.003 0.000 0.203 29 K C 1.584 178.182 176.600 -0.005 0.000 1.052 29 K CA 1.064 57.347 56.287 -0.008 0.000 0.948 29 K CB -0.208 32.283 32.500 -0.015 0.000 0.728 29 K HN 0.519 nan 8.250 nan 0.000 0.448 30 I N 0.992 121.561 120.570 -0.002 0.000 2.353 30 I HA -0.266 3.902 4.170 -0.003 0.000 0.248 30 I C 2.723 178.843 176.117 0.005 0.000 1.119 30 I CA 1.052 62.354 61.300 0.003 0.000 1.417 30 I CB -0.067 37.936 38.000 0.006 0.000 1.078 30 I HN 0.243 nan 8.210 nan 0.000 0.421 31 Q N 0.989 120.791 119.800 0.004 0.000 2.050 31 Q HA -0.258 4.080 4.340 -0.003 0.000 0.202 31 Q C 1.688 177.690 176.000 0.003 0.000 0.980 31 Q CA 1.964 57.769 55.803 0.005 0.000 0.840 31 Q CB 0.000 28.741 28.738 0.004 0.000 0.898 31 Q HN 0.383 nan 8.270 nan 0.000 0.424 32 D N 0.554 120.955 120.400 0.002 0.000 2.126 32 D HA -0.218 4.420 4.640 -0.003 0.000 0.190 32 D C 1.693 177.994 176.300 0.002 0.000 1.001 32 D CA 1.698 55.699 54.000 0.001 0.000 0.841 32 D CB -0.103 40.696 40.800 -0.002 0.000 0.949 32 D HN 0.298 nan 8.370 nan 0.000 0.446 33 K N -0.098 120.303 120.400 0.002 0.000 2.005 33 K HA -0.062 4.256 4.320 -0.003 0.000 0.206 33 K C 1.716 178.320 176.600 0.007 0.000 1.044 33 K CA 0.891 57.181 56.287 0.004 0.000 0.942 33 K CB 0.335 32.838 32.500 0.005 0.000 0.727 33 K HN -0.106 nan 8.250 nan 0.000 0.439 34 E N -1.109 119.095 120.200 0.008 0.000 2.364 34 E HA 0.078 4.426 4.350 -0.003 0.000 0.196 34 E C 0.950 177.555 176.600 0.008 0.000 0.990 34 E CA 0.859 57.265 56.400 0.010 0.000 0.886 34 E CB 1.045 30.753 29.700 0.012 0.000 0.866 34 E HN 0.592 nan 8.360 nan 0.000 0.493 35 G N 1.769 110.573 108.800 0.007 0.000 2.157 35 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.248 35 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.248 35 G C 0.277 175.181 174.900 0.007 0.000 0.979 35 G CA 0.188 45.292 45.100 0.007 0.000 0.650 35 G HN 0.225 nan 8.290 nan 0.000 0.529 36 I N 2.197 122.772 120.570 0.009 0.000 2.379 36 I HA 0.264 4.432 4.170 -0.003 0.000 0.290 36 I C -1.857 174.265 176.117 0.009 0.000 1.063 36 I CA -2.124 59.181 61.300 0.010 0.000 1.351 36 I CB 0.971 38.978 38.000 0.012 0.000 1.410 36 I HN -0.136 nan 8.210 nan 0.000 0.505 37 P HA 0.038 nan 4.420 nan 0.000 0.264 37 P C -1.981 175.324 177.300 0.009 0.000 1.193 37 P CA -0.927 62.178 63.100 0.008 0.000 0.763 37 P CB 0.115 31.819 31.700 0.007 0.000 0.810 38 P HA -0.240 nan 4.420 nan 0.000 0.217 38 P C 1.014 178.320 177.300 0.011 0.000 1.151 38 P CA 1.545 64.651 63.100 0.010 0.000 0.849 38 P CB -0.078 31.627 31.700 0.009 0.000 0.787 39 D N -1.108 119.298 120.400 0.010 0.000 2.221 39 D HA -0.154 4.484 4.640 -0.003 0.000 0.204 39 D C 1.780 178.087 176.300 0.011 0.000 0.982 39 D CA 1.108 55.114 54.000 0.010 0.000 0.857 39 D CB -0.177 40.629 40.800 0.009 0.000 0.934 39 D HN 0.152 nan 8.370 nan 0.000 0.475 40 Q N 0.011 119.817 119.800 0.011 0.000 2.424 40 Q HA 0.106 4.444 4.340 -0.003 0.000 0.204 40 Q C 0.116 176.124 176.000 0.014 0.000 0.933 40 Q CA 0.355 56.165 55.803 0.011 0.000 0.929 40 Q CB 0.310 29.054 28.738 0.011 0.000 1.037 40 Q HN 0.396 nan 8.270 nan 0.000 0.511 41 Q N 0.216 120.025 119.800 0.015 0.000 2.245 41 Q HA 0.490 4.828 4.340 -0.003 0.000 0.256 41 Q C -0.550 175.461 176.000 0.018 0.000 0.942 41 Q CA -0.608 55.206 55.803 0.017 0.000 0.896 41 Q CB 1.414 30.163 28.738 0.017 0.000 1.272 41 Q HN -0.191 nan 8.270 nan 0.000 0.442 42 R N 2.257 122.770 120.500 0.021 0.000 2.483 42 R HA 0.462 4.800 4.340 -0.003 0.000 0.303 42 R C -1.214 175.103 176.300 0.027 0.000 0.987 42 R CA -0.455 55.658 56.100 0.021 0.000 0.881 42 R CB 0.856 31.168 30.300 0.019 0.000 1.177 42 R HN 0.588 nan 8.270 nan 0.000 0.451 43 L N 3.989 125.223 121.223 0.020 0.000 2.334 43 L HA 0.638 4.976 4.340 -0.003 0.000 0.275 43 L C -0.010 176.869 176.870 0.015 0.000 1.036 43 L CA -0.724 54.130 54.840 0.022 0.000 0.807 43 L CB 1.308 43.370 42.059 0.005 0.000 1.231 43 L HN 0.413 nan 8.230 nan 0.000 0.438 44 I N 2.043 122.648 120.570 0.059 0.000 2.582 44 I HA 0.427 4.595 4.170 -0.003 0.000 0.292 44 I C -1.265 174.951 176.117 0.165 0.000 1.066 44 I CA -0.318 61.026 61.300 0.073 0.000 1.053 44 I CB 2.392 40.448 38.000 0.094 0.000 1.241 44 I HN 0.301 nan 8.210 nan 0.000 0.421 45 F N 5.550 125.450 119.950 -0.082 0.000 2.561 45 F HA 0.693 5.221 4.527 0.001 0.000 0.313 45 F C 0.433 176.215 175.800 -0.031 0.000 1.126 45 F CA -0.627 57.338 58.000 -0.059 0.000 0.918 45 F CB 1.908 40.831 39.000 -0.128 0.000 1.199 45 F HN 0.663 nan 8.300 nan 0.000 0.444 46 A N 3.844 126.298 122.820 -0.610 0.000 2.687 46 A HA 0.160 4.478 4.320 -0.003 0.000 0.299 46 A C 1.627 179.103 177.584 -0.180 0.000 1.497 46 A CA 1.477 53.238 52.037 -0.461 0.000 0.751 46 A CB -2.175 16.512 19.000 -0.522 0.000 1.048 46 A HN 2.730 nan 8.150 nan 0.000 0.464 47 G N -1.701 107.035 108.800 -0.106 0.000 2.196 47 G HA2 -0.338 3.620 3.960 -0.003 0.000 0.268 47 G HA3 -0.338 3.620 3.960 -0.003 0.000 0.268 47 G C 0.199 175.074 174.900 -0.041 0.000 0.975 47 G CA 1.554 46.614 45.100 -0.066 0.000 0.648 47 G HN 1.254 nan 8.290 nan 0.000 0.538 48 K N 0.024 120.403 120.400 -0.036 0.000 2.208 48 K HA 0.537 4.855 4.320 -0.003 0.000 0.247 48 K C 0.255 176.837 176.600 -0.030 0.000 0.953 48 K CA -0.714 55.560 56.287 -0.022 0.000 0.837 48 K CB 1.503 33.999 32.500 -0.007 0.000 1.131 48 K HN 0.294 nan 8.250 nan 0.000 0.431 49 Q N 3.001 122.789 119.800 -0.020 0.000 2.304 49 Q HA 0.189 4.527 4.340 -0.003 0.000 0.260 49 Q C -1.071 174.895 176.000 -0.057 0.000 0.965 49 Q CA -0.241 55.549 55.803 -0.021 0.000 0.898 49 Q CB 0.514 29.253 28.738 0.003 0.000 1.196 49 Q HN 0.447 nan 8.270 nan 0.000 0.402 50 L N 3.092 124.256 121.223 -0.098 0.000 2.343 50 L HA 0.457 4.795 4.340 -0.003 0.000 0.275 50 L C -0.093 176.810 176.870 0.055 0.000 1.056 50 L CA -0.792 53.953 54.840 -0.158 0.000 0.804 50 L CB 1.466 43.332 42.059 -0.321 0.000 1.203 50 L HN 0.726 nan 8.230 nan 0.000 0.440 51 E N 0.522 120.858 120.200 0.227 0.000 2.242 51 E HA 0.079 4.427 4.350 -0.003 0.000 0.275 51 E C -0.047 176.645 176.600 0.154 0.000 1.002 51 E CA -0.482 56.022 56.400 0.173 0.000 0.841 51 E CB 1.463 31.263 29.700 0.165 0.000 1.109 51 E HN 0.442 nan 8.360 nan 0.000 0.394 52 D N 2.110 122.563 120.400 0.088 0.000 2.126 52 D HA -0.167 4.471 4.640 -0.003 0.000 0.190 52 D C 1.691 178.022 176.300 0.051 0.000 1.001 52 D CA 1.665 55.701 54.000 0.060 0.000 0.841 52 D CB -0.235 40.589 40.800 0.039 0.000 0.949 52 D HN 0.660 nan 8.370 nan 0.000 0.446 53 G N -0.099 108.726 108.800 0.041 0.000 2.650 53 G HA2 -0.090 3.868 3.960 -0.003 0.000 0.214 53 G HA3 -0.090 3.868 3.960 -0.003 0.000 0.214 53 G C 0.757 175.659 174.900 0.004 0.000 1.136 53 G CA -0.075 45.036 45.100 0.018 0.000 0.789 53 G HN 0.139 nan 8.290 nan 0.000 0.536 54 R N 0.201 120.709 120.500 0.014 0.000 2.543 54 R HA 0.454 4.792 4.340 -0.003 0.000 0.268 54 R C 0.309 176.602 176.300 -0.012 0.000 1.067 54 R CA -0.072 55.996 56.100 -0.053 0.000 1.142 54 R CB 0.550 30.738 30.300 -0.185 0.000 1.110 54 R HN 0.198 nan 8.270 nan 0.000 0.549 55 T N -1.638 112.876 114.554 -0.066 0.000 2.943 55 T HA 0.166 4.514 4.350 -0.003 0.000 0.284 55 T C 1.226 175.933 174.700 0.011 0.000 1.015 55 T CA -0.900 61.185 62.100 -0.025 0.000 1.042 55 T CB 0.882 69.723 68.868 -0.045 0.000 1.055 55 T HN 0.207 nan 8.240 nan 0.000 0.500 56 L N 2.040 123.273 121.223 0.017 0.000 2.079 56 L HA -0.081 4.257 4.340 -0.003 0.000 0.210 56 L C 3.029 179.887 176.870 -0.019 0.000 1.081 56 L CA 2.370 57.213 54.840 0.004 0.000 0.752 56 L CB -1.628 40.398 42.059 -0.055 0.000 0.896 56 L HN 1.005 nan 8.230 nan 0.000 0.433 57 S N -1.682 113.995 115.700 -0.039 0.000 2.383 57 S HA -0.169 4.299 4.470 -0.003 0.000 0.227 57 S C 1.692 176.260 174.600 -0.053 0.000 1.026 57 S CA 1.015 59.189 58.200 -0.044 0.000 0.981 57 S CB -0.539 62.635 63.200 -0.042 0.000 0.818 57 S HN 0.394 nan 8.310 nan 0.000 0.472 58 D N 1.041 121.377 120.400 -0.107 0.000 2.158 58 D HA -0.101 4.537 4.640 -0.003 0.000 0.197 58 D C 1.118 177.298 176.300 -0.199 0.000 0.995 58 D CA 1.254 55.132 54.000 -0.204 0.000 0.846 58 D CB -0.388 40.194 40.800 -0.364 0.000 0.941 58 D HN 0.552 nan 8.370 nan 0.000 0.456 59 Y N -0.070 120.215 120.300 -0.025 0.000 2.471 59 Y HA 0.060 4.607 4.550 -0.005 0.000 0.286 59 Y C 0.796 176.695 175.900 -0.002 0.000 1.188 59 Y CA -0.092 58.008 58.100 -0.000 0.000 1.286 59 Y CB -0.401 38.043 38.460 -0.027 0.000 1.072 59 Y HN -0.104 nan 8.280 nan 0.000 0.517 60 N N 0.283 119.036 118.700 0.089 0.000 2.741 60 N HA -0.234 4.504 4.740 -0.003 0.000 0.250 60 N C -0.955 174.547 175.510 -0.014 0.000 1.115 60 N CA 0.357 53.446 53.050 0.065 0.000 0.724 60 N CB -1.546 37.017 38.487 0.127 0.000 1.090 60 N HN 0.352 nan 8.380 nan 0.000 0.558 61 I N 1.177 121.635 120.570 -0.186 0.000 2.308 61 I HA 0.102 4.270 4.170 -0.003 0.000 0.293 61 I C 0.985 176.983 176.117 -0.198 0.000 1.078 61 I CA -0.080 60.958 61.300 -0.438 0.000 1.292 61 I CB 0.676 38.286 38.000 -0.650 0.000 1.423 61 I HN 0.205 nan 8.210 nan 0.000 0.493 62 Q N 5.650 125.381 119.800 -0.116 0.000 2.427 62 Q HA 0.385 4.723 4.340 -0.003 0.000 0.232 62 Q C -0.290 175.672 176.000 -0.064 0.000 1.018 62 Q CA -1.224 54.543 55.803 -0.059 0.000 0.965 62 Q CB 1.284 30.018 28.738 -0.008 0.000 1.232 62 Q HN 0.413 nan 8.270 nan 0.000 0.510 63 K N 1.320 121.691 120.400 -0.049 0.000 2.527 63 K HA -0.113 4.205 4.320 -0.003 0.000 0.278 63 K C -0.336 176.236 176.600 -0.047 0.000 0.981 63 K CA 0.269 56.518 56.287 -0.063 0.000 1.009 63 K CB 0.285 32.760 32.500 -0.041 0.000 0.895 63 K HN 0.577 nan 8.250 nan 0.000 0.493 64 E N -0.858 119.275 120.200 -0.112 0.000 3.170 64 E HA -0.159 4.189 4.350 -0.003 0.000 0.284 64 E C -0.701 175.938 176.600 0.066 0.000 0.967 64 E CA 0.987 57.353 56.400 -0.056 0.000 0.919 64 E CB -1.935 27.841 29.700 0.127 0.000 1.469 64 E HN 0.683 nan 8.360 nan 0.000 0.444 65 S N -0.146 115.554 115.700 -0.001 0.000 2.614 65 S HA 0.435 4.903 4.470 -0.003 0.000 0.265 65 S C 0.453 175.161 174.600 0.180 0.000 1.303 65 S CA -0.008 58.271 58.200 0.132 0.000 1.000 65 S CB 1.194 64.403 63.200 0.015 0.000 0.935 65 S HN 0.142 nan 8.310 nan 0.000 0.551 66 T N 2.707 117.434 114.554 0.287 0.000 2.807 66 T HA 0.558 4.906 4.350 -0.003 0.000 0.279 66 T C -0.493 174.295 174.700 0.148 0.000 0.993 66 T CA -0.473 61.745 62.100 0.197 0.000 0.970 66 T CB 0.342 69.274 68.868 0.107 0.000 0.950 66 T HN 0.320 nan 8.240 nan 0.000 0.441 67 L N 2.771 124.000 121.223 0.010 0.000 2.313 67 L HA 0.649 4.987 4.340 -0.003 0.000 0.268 67 L C -0.010 176.726 176.870 -0.224 0.000 1.010 67 L CA -1.274 53.576 54.840 0.017 0.000 0.814 67 L CB 1.471 43.542 42.059 0.021 0.000 1.304 67 L HN 0.521 nan 8.230 nan 0.000 0.441 68 H N 1.098 120.220 119.070 0.087 0.000 2.621 68 H HA 0.555 5.109 4.556 -0.002 0.000 0.360 68 H C -1.213 174.137 175.328 0.035 0.000 1.163 68 H CA -0.668 55.411 56.048 0.052 0.000 1.194 68 H CB 3.098 32.878 29.762 0.031 0.000 1.649 68 H HN 0.239 nan 8.280 nan 0.000 0.532 69 L N 2.178 123.494 121.223 0.155 0.000 2.362 69 L HA 0.478 4.816 4.340 -0.003 0.000 0.275 69 L C -1.288 175.629 176.870 0.080 0.000 0.998 69 L CA -0.525 54.368 54.840 0.088 0.000 0.820 69 L CB 1.570 43.664 42.059 0.059 0.000 1.270 69 L HN 0.316 nan 8.230 nan 0.000 0.415 70 V N 5.428 125.374 119.914 0.053 0.000 2.823 70 V HA 0.522 4.640 4.120 -0.003 0.000 0.312 70 V C -0.357 175.752 176.094 0.026 0.000 1.072 70 V CA -0.659 61.661 62.300 0.033 0.000 0.937 70 V CB 2.190 34.028 31.823 0.025 0.000 1.013 70 V HN 0.643 nan 8.190 nan 0.000 0.430 71 L N 4.068 125.303 121.223 0.019 0.000 2.334 71 L HA 0.671 5.009 4.340 -0.003 0.000 0.275 71 L C 0.045 176.922 176.870 0.012 0.000 1.036 71 L CA -0.714 54.135 54.840 0.016 0.000 0.807 71 L CB 1.384 43.452 42.059 0.014 0.000 1.231 71 L HN 0.390 nan 8.230 nan 0.000 0.438 72 R N 3.145 123.652 120.500 0.012 0.000 2.363 72 R HA 0.427 4.765 4.340 -0.003 0.000 0.297 72 R C -1.382 174.924 176.300 0.009 0.000 1.208 72 R CA -0.798 55.307 56.100 0.010 0.000 1.121 72 R CB 0.726 31.032 30.300 0.010 0.000 1.124 72 R HN 0.287 nan 8.270 nan 0.000 0.561 73 L N 2.557 123.784 121.223 0.007 0.000 2.322 73 L HA 0.474 4.812 4.340 -0.003 0.000 0.279 73 L C 0.482 177.356 176.870 0.006 0.000 1.036 73 L CA -1.006 53.838 54.840 0.007 0.000 0.807 73 L CB 1.239 43.302 42.059 0.006 0.000 1.226 73 L HN 0.354 nan 8.230 nan 0.000 0.433 74 R N 2.506 123.009 120.500 0.005 0.000 2.523 74 R HA 0.273 4.611 4.340 -0.003 0.000 0.281 74 R C 0.778 177.080 176.300 0.004 0.000 0.969 74 R CA 1.220 57.323 56.100 0.005 0.000 1.093 74 R CB -0.282 30.021 30.300 0.004 0.000 0.917 74 R HN 0.871 nan 8.270 nan 0.000 0.408 75 G N 2.510 111.312 108.800 0.004 0.000 2.272 75 G HA2 0.011 3.969 3.960 -0.003 0.000 0.280 75 G HA3 0.011 3.969 3.960 -0.003 0.000 0.280 75 G C 0.691 175.592 174.900 0.003 0.000 1.067 75 G CA 0.414 45.516 45.100 0.003 0.000 0.902 75 G HN 1.445 nan 8.290 nan 0.000 0.500 76 G N 0.000 108.802 108.800 0.003 0.000 5.446 76 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 76 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 76 G CA 0.000 45.101 45.100 0.002 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925