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 2fif_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRL 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 0.000 176.220 176.300 -0.133 0.000 0.000 1 M CA 0.000 55.248 55.300 -0.087 0.000 0.000 1 M CB 0.000 32.550 32.600 -0.083 0.000 0.000 2 Q N 2.506 122.195 119.800 -0.185 0.000 2.271 2 Q HA 0.798 5.138 4.340 0.000 0.000 0.258 2 Q C -0.930 174.774 176.000 -0.493 0.000 0.936 2 Q CA -0.806 54.806 55.803 -0.318 0.000 0.909 2 Q CB 2.581 31.117 28.738 -0.336 0.000 1.253 2 Q HN 0.692 nan 8.270 nan 0.000 0.440 3 I N -1.840 118.422 120.570 -0.513 0.000 2.910 3 I HA 0.670 4.840 4.170 0.000 0.000 0.310 3 I C -1.130 174.579 176.117 -0.681 0.000 1.043 3 I CA -1.105 59.859 61.300 -0.559 0.000 1.053 3 I CB 1.468 39.304 38.000 -0.274 0.000 1.242 3 I HN 0.291 nan 8.210 nan 0.000 0.452 4 F N 2.207 122.134 119.950 -0.038 0.000 2.532 4 F HA 0.691 5.218 4.527 0.000 0.000 0.321 4 F C -0.392 175.372 175.800 -0.059 0.000 1.089 4 F CA -1.001 56.973 58.000 -0.042 0.000 0.926 4 F CB 2.132 41.111 39.000 -0.035 0.000 1.168 4 F HN 0.103 nan 8.300 nan 0.000 0.459 5 V N 2.940 122.921 119.914 0.111 0.000 2.409 5 V HA 0.351 4.471 4.120 0.000 0.000 0.290 5 V C -0.441 175.628 176.094 -0.043 0.000 1.017 5 V CA -1.223 61.082 62.300 0.009 0.000 0.841 5 V CB 1.453 33.276 31.823 -0.001 0.000 1.003 5 V HN 0.627 nan 8.190 nan 0.000 0.426 6 K N 3.098 123.387 120.400 -0.185 0.000 2.227 6 K HA 0.544 4.864 4.320 0.000 0.000 0.280 6 K C 0.446 176.966 176.600 -0.134 0.000 1.041 6 K CA -0.348 55.792 56.287 -0.245 0.000 0.905 6 K CB 1.655 33.830 32.500 -0.542 0.000 1.068 6 K HN 0.837 nan 8.250 nan 0.000 0.470 7 T N -0.758 113.776 114.554 -0.033 0.000 2.912 7 T HA 0.285 4.635 4.350 0.000 0.000 0.280 7 T C 1.173 175.910 174.700 0.062 0.000 0.989 7 T CA -0.889 61.227 62.100 0.026 0.000 0.995 7 T CB 0.612 69.491 68.868 0.017 0.000 1.077 7 T HN 0.455 nan 8.240 nan 0.000 0.531 8 L N 0.839 122.105 121.223 0.071 0.000 2.554 8 L HA 0.099 4.439 4.340 0.000 0.000 0.226 8 L C 2.221 179.115 176.870 0.039 0.000 1.137 8 L CA 0.670 55.550 54.840 0.067 0.000 0.863 8 L CB -0.576 41.516 42.059 0.055 0.000 0.985 8 L HN 0.943 nan 8.230 nan 0.000 0.451 9 T N -3.979 110.593 114.554 0.029 0.000 3.163 9 T HA 0.297 4.647 4.350 0.000 0.000 0.252 9 T C 1.308 176.016 174.700 0.014 0.000 1.056 9 T CA 0.351 62.462 62.100 0.018 0.000 0.947 9 T CB 0.591 69.467 68.868 0.014 0.000 1.016 9 T HN 0.381 nan 8.240 nan 0.000 0.554 10 G N 1.115 109.924 108.800 0.016 0.000 2.132 10 G HA2 -0.212 3.748 3.960 0.000 0.000 0.234 10 G HA3 -0.212 3.748 3.960 0.000 0.000 0.234 10 G C -0.179 174.720 174.900 -0.002 0.000 0.989 10 G CA -0.218 44.886 45.100 0.007 0.000 0.676 10 G HN 0.624 nan 8.290 nan 0.000 0.522 11 K N 0.111 120.510 120.400 -0.003 0.000 2.118 11 K HA 0.670 4.990 4.320 0.000 0.000 0.254 11 K C -0.342 176.249 176.600 -0.015 0.000 0.961 11 K CA -0.375 55.908 56.287 -0.006 0.000 0.876 11 K CB 1.447 33.947 32.500 0.001 0.000 1.077 11 K HN 0.041 nan 8.250 nan 0.000 0.440 12 T N 3.022 117.570 114.554 -0.010 0.000 2.833 12 T HA 0.347 4.697 4.350 0.000 0.000 0.297 12 T C -0.410 174.318 174.700 0.047 0.000 1.015 12 T CA -0.719 61.382 62.100 0.001 0.000 0.963 12 T CB 0.264 69.108 68.868 -0.039 0.000 0.955 12 T HN 0.255 nan 8.240 nan 0.000 0.449 13 I N 4.258 124.861 120.570 0.056 0.000 2.371 13 I HA 0.263 4.433 4.170 0.000 0.000 0.290 13 I C 1.160 177.344 176.117 0.111 0.000 1.028 13 I CA -0.632 60.704 61.300 0.060 0.000 1.345 13 I CB 0.326 38.341 38.000 0.026 0.000 1.407 13 I HN 0.597 nan 8.210 nan 0.000 0.501 14 T N 5.432 120.050 114.554 0.106 0.000 2.756 14 T HA 0.648 4.998 4.350 0.000 0.000 0.290 14 T C -0.487 174.197 174.700 -0.026 0.000 0.985 14 T CA -0.654 61.497 62.100 0.086 0.000 0.955 14 T CB 1.051 70.021 68.868 0.171 0.000 0.930 14 T HN 0.187 nan 8.240 nan 0.000 0.451 15 L N 2.497 123.656 121.223 -0.107 0.000 2.330 15 L HA 0.676 5.016 4.340 0.000 0.000 0.271 15 L C 0.038 176.832 176.870 -0.127 0.000 1.013 15 L CA -0.876 53.906 54.840 -0.098 0.000 0.816 15 L CB 1.633 43.636 42.059 -0.092 0.000 1.287 15 L HN 0.803 nan 8.230 nan 0.000 0.435 16 E N 1.497 121.645 120.200 -0.088 0.000 2.109 16 E HA 0.602 4.952 4.350 0.000 0.000 0.278 16 E C -1.083 175.471 176.600 -0.076 0.000 0.954 16 E CA -0.380 55.969 56.400 -0.085 0.000 0.779 16 E CB 0.896 30.561 29.700 -0.058 0.000 1.093 16 E HN 0.379 nan 8.360 nan 0.000 0.401 17 V N 0.752 120.613 119.914 -0.088 0.000 3.156 17 V HA 0.731 4.851 4.120 0.000 0.000 0.310 17 V C -0.736 175.318 176.094 -0.067 0.000 1.234 17 V CA -0.967 61.288 62.300 -0.075 0.000 1.065 17 V CB 2.173 33.943 31.823 -0.089 0.000 1.088 17 V HN 0.514 nan 8.190 nan 0.000 0.451 18 E N 1.036 121.203 120.200 -0.055 0.000 2.312 18 E HA 0.490 4.840 4.350 0.000 0.000 0.267 18 E C -2.340 174.231 176.600 -0.047 0.000 0.894 18 E CA -2.081 54.290 56.400 -0.048 0.000 0.773 18 E CB 2.283 31.962 29.700 -0.035 0.000 1.241 18 E HN 0.561 nan 8.360 nan 0.000 0.432 19 P HA -0.141 nan 4.420 nan 0.000 0.223 19 P C 0.934 178.217 177.300 -0.027 0.000 1.144 19 P CA 1.130 64.206 63.100 -0.039 0.000 0.783 19 P CB 0.277 31.957 31.700 -0.033 0.000 0.771 20 S N -2.539 113.147 115.700 -0.025 0.000 2.528 20 S HA 0.018 4.488 4.470 0.000 0.000 0.219 20 S C 0.670 175.261 174.600 -0.015 0.000 0.985 20 S CA -0.237 57.952 58.200 -0.018 0.000 0.914 20 S CB -0.784 62.406 63.200 -0.017 0.000 0.776 20 S HN -0.028 nan 8.310 nan 0.000 0.526 21 D N 3.829 124.218 120.400 -0.019 0.000 2.455 21 D HA 0.208 4.848 4.640 0.000 0.000 0.241 21 D C 0.573 176.871 176.300 -0.003 0.000 1.138 21 D CA 0.576 54.566 54.000 -0.016 0.000 0.877 21 D CB 1.176 41.959 40.800 -0.028 0.000 1.187 21 D HN 0.488 nan 8.370 nan 0.000 0.451 22 T N -0.241 114.315 114.554 0.002 0.000 2.899 22 T HA 0.122 4.472 4.350 0.000 0.000 0.295 22 T C 1.828 176.539 174.700 0.017 0.000 1.033 22 T CA -0.902 61.208 62.100 0.018 0.000 1.084 22 T CB 0.745 69.622 68.868 0.015 0.000 0.979 22 T HN 0.125 nan 8.240 nan 0.000 0.532 23 I N 0.868 121.461 120.570 0.038 0.000 2.208 23 I HA -0.158 4.012 4.170 0.000 0.000 0.245 23 I C 2.546 178.667 176.117 0.007 0.000 1.097 23 I CA 1.510 62.822 61.300 0.020 0.000 1.363 23 I CB -1.495 36.527 38.000 0.037 0.000 1.051 23 I HN 0.943 nan 8.210 nan 0.000 0.413 24 E N 1.091 121.300 120.200 0.015 0.000 2.068 24 E HA -0.312 4.038 4.350 0.000 0.000 0.207 24 E C 2.116 178.716 176.600 0.000 0.000 1.032 24 E CA 1.896 58.301 56.400 0.008 0.000 0.839 24 E CB -0.168 29.539 29.700 0.011 0.000 0.758 24 E HN 0.413 nan 8.360 nan 0.000 0.457 25 N N -0.045 118.654 118.700 -0.002 0.000 2.244 25 N HA -0.126 4.614 4.740 0.000 0.000 0.183 25 N C 1.868 177.369 175.510 -0.015 0.000 1.016 25 N CA 1.012 54.057 53.050 -0.008 0.000 0.866 25 N CB 0.123 38.604 38.487 -0.010 0.000 0.980 25 N HN 0.072 nan 8.380 nan 0.000 0.430 26 V N 1.456 121.359 119.914 -0.018 0.000 2.358 26 V HA -0.172 3.948 4.120 0.000 0.000 0.246 26 V C 2.274 178.354 176.094 -0.022 0.000 1.047 26 V CA 1.437 63.720 62.300 -0.028 0.000 1.035 26 V CB -0.313 31.488 31.823 -0.038 0.000 0.658 26 V HN 0.278 nan 8.190 nan 0.000 0.452 27 K N 0.307 120.697 120.400 -0.016 0.000 2.097 27 K HA -0.098 4.222 4.320 0.000 0.000 0.206 27 K C 2.295 178.890 176.600 -0.009 0.000 1.049 27 K CA 1.411 57.691 56.287 -0.011 0.000 0.933 27 K CB -0.388 32.108 32.500 -0.006 0.000 0.717 27 K HN 0.471 nan 8.250 nan 0.000 0.442 28 A N 1.771 124.586 122.820 -0.008 0.000 1.933 28 A HA -0.177 4.143 4.320 0.000 0.000 0.218 28 A C 1.855 179.433 177.584 -0.010 0.000 1.175 28 A CA 1.421 53.453 52.037 -0.007 0.000 0.628 28 A CB -0.227 18.769 19.000 -0.007 0.000 0.814 28 A HN 0.178 nan 8.150 nan 0.000 0.444 29 K N -0.563 119.829 120.400 -0.014 0.000 2.148 29 K HA 0.015 4.335 4.320 0.000 0.000 0.204 29 K C 1.680 178.272 176.600 -0.015 0.000 1.050 29 K CA 1.281 57.558 56.287 -0.017 0.000 0.942 29 K CB -0.279 32.206 32.500 -0.025 0.000 0.724 29 K HN 0.535 nan 8.250 nan 0.000 0.446 30 I N 1.016 121.578 120.570 -0.014 0.000 2.315 30 I HA -0.276 3.894 4.170 0.000 0.000 0.248 30 I C 2.749 178.863 176.117 -0.005 0.000 1.117 30 I CA 1.082 62.377 61.300 -0.009 0.000 1.404 30 I CB -0.163 37.831 38.000 -0.008 0.000 1.071 30 I HN 0.264 nan 8.210 nan 0.000 0.419 31 Q N 0.950 120.747 119.800 -0.005 0.000 2.050 31 Q HA -0.250 4.090 4.340 0.000 0.000 0.202 31 Q C 1.663 177.662 176.000 -0.003 0.000 0.980 31 Q CA 1.913 57.715 55.803 -0.003 0.000 0.840 31 Q CB 0.037 28.774 28.738 -0.003 0.000 0.898 31 Q HN 0.469 nan 8.270 nan 0.000 0.424 32 D N 0.138 120.536 120.400 -0.004 0.000 2.178 32 D HA -0.151 4.489 4.640 0.000 0.000 0.201 32 D C 1.618 177.916 176.300 -0.003 0.000 0.980 32 D CA 1.127 55.125 54.000 -0.004 0.000 0.842 32 D CB -0.015 40.782 40.800 -0.006 0.000 0.948 32 D HN 0.249 nan 8.370 nan 0.000 0.472 33 K N -0.060 120.338 120.400 -0.003 0.000 2.166 33 K HA -0.029 4.291 4.320 0.000 0.000 0.201 33 K C 1.436 178.036 176.600 0.001 0.000 1.052 33 K CA 0.721 57.007 56.287 -0.001 0.000 0.969 33 K CB 0.521 33.020 32.500 -0.002 0.000 0.761 33 K HN -0.106 nan 8.250 nan 0.000 0.459 34 E N -1.677 118.523 120.200 0.001 0.000 2.514 34 E HA 0.117 4.467 4.350 0.000 0.000 0.215 34 E C 0.869 177.470 176.600 0.002 0.000 0.946 34 E CA 0.711 57.112 56.400 0.002 0.000 1.038 34 E CB 1.626 31.328 29.700 0.003 0.000 1.069 34 E HN 0.457 nan 8.360 nan 0.000 0.503 35 G N 1.902 110.703 108.800 0.001 0.000 2.217 35 G HA2 -0.274 3.686 3.960 0.000 0.000 0.246 35 G HA3 -0.274 3.686 3.960 0.000 0.000 0.246 35 G C 0.421 175.322 174.900 0.002 0.000 0.990 35 G CA 0.175 45.276 45.100 0.001 0.000 0.627 35 G HN 0.237 nan 8.290 nan 0.000 0.522 36 I N 3.120 123.691 120.570 0.002 0.000 2.517 36 I HA 0.252 4.422 4.170 0.000 0.000 0.285 36 I C -1.834 174.284 176.117 0.002 0.000 1.106 36 I CA -1.809 59.492 61.300 0.003 0.000 1.402 36 I CB 0.752 38.755 38.000 0.004 0.000 1.399 36 I HN -0.095 nan 8.210 nan 0.000 0.535 37 P HA 0.068 nan 4.420 nan 0.000 0.268 37 P C -2.040 175.262 177.300 0.002 0.000 1.204 37 P CA -1.052 62.049 63.100 0.002 0.000 0.768 37 P CB 0.176 31.877 31.700 0.002 0.000 0.842 38 P HA -0.204 nan 4.420 nan 0.000 0.216 38 P C 0.960 178.262 177.300 0.003 0.000 1.150 38 P CA 1.505 64.606 63.100 0.001 0.000 0.837 38 P CB -0.227 31.474 31.700 0.001 0.000 0.786 39 D N -0.581 119.821 120.400 0.004 0.000 2.309 39 D HA -0.186 4.454 4.640 0.000 0.000 0.212 39 D C 1.492 177.795 176.300 0.005 0.000 0.968 39 D CA 1.130 55.133 54.000 0.005 0.000 0.882 39 D CB -1.003 39.800 40.800 0.005 0.000 0.918 39 D HN 0.293 nan 8.370 nan 0.000 0.503 40 Q N -0.573 119.230 119.800 0.005 0.000 2.356 40 Q HA 0.112 4.452 4.340 0.000 0.000 0.205 40 Q C 0.191 176.195 176.000 0.006 0.000 0.901 40 Q CA 0.020 55.827 55.803 0.006 0.000 0.938 40 Q CB 0.449 29.190 28.738 0.005 0.000 1.081 40 Q HN 0.413 nan 8.270 nan 0.000 0.517 41 Q N 1.194 120.997 119.800 0.005 0.000 2.296 41 Q HA 0.307 4.647 4.340 0.000 0.000 0.257 41 Q C -0.638 175.364 176.000 0.005 0.000 0.942 41 Q CA 0.007 55.814 55.803 0.005 0.000 0.939 41 Q CB 1.117 29.857 28.738 0.002 0.000 1.198 41 Q HN -0.006 nan 8.270 nan 0.000 0.429 42 R N 2.955 123.461 120.500 0.008 0.000 2.288 42 R HA 0.409 4.749 4.340 0.000 0.000 0.326 42 R C -0.825 175.481 176.300 0.010 0.000 0.959 42 R CA -0.418 55.686 56.100 0.007 0.000 0.834 42 R CB 0.914 31.220 30.300 0.010 0.000 1.157 42 R HN 0.449 nan 8.270 nan 0.000 0.470 43 L N 4.980 126.200 121.223 -0.005 0.000 2.295 43 L HA 0.487 4.827 4.340 0.000 0.000 0.285 43 L C -0.504 176.362 176.870 -0.007 0.000 1.035 43 L CA -0.856 53.982 54.840 -0.003 0.000 0.806 43 L CB 1.339 43.379 42.059 -0.033 0.000 1.214 43 L HN 0.415 nan 8.230 nan 0.000 0.426 44 I N 3.632 124.234 120.570 0.054 0.000 2.433 44 I HA 0.453 4.623 4.170 0.000 0.000 0.292 44 I C -0.836 175.387 176.117 0.176 0.000 1.001 44 I CA -0.130 61.212 61.300 0.070 0.000 1.119 44 I CB 1.765 39.806 38.000 0.068 0.000 1.289 44 I HN 0.266 nan 8.210 nan 0.000 0.438 45 F N 5.663 125.576 119.950 -0.061 0.000 2.588 45 F HA 0.629 5.156 4.527 -0.000 0.000 0.318 45 F C 0.440 176.241 175.800 0.002 0.000 1.155 45 F CA -0.465 57.523 58.000 -0.020 0.000 0.967 45 F CB 1.789 40.761 39.000 -0.047 0.000 1.236 45 F HN 0.666 nan 8.300 nan 0.000 0.455 46 A N 3.576 126.015 122.820 -0.636 0.000 2.832 46 A HA 0.156 4.476 4.320 0.000 0.000 0.280 46 A C 1.645 179.128 177.584 -0.168 0.000 1.464 46 A CA 1.535 53.293 52.037 -0.464 0.000 0.804 46 A CB -2.191 16.529 19.000 -0.466 0.000 1.020 46 A HN 2.748 nan 8.150 nan 0.000 0.563 47 G N -2.234 106.493 108.800 -0.121 0.000 2.179 47 G HA2 -0.237 3.723 3.960 0.000 0.000 0.260 47 G HA3 -0.237 3.723 3.960 0.000 0.000 0.260 47 G C -0.060 174.830 174.900 -0.017 0.000 0.977 47 G CA 0.918 45.981 45.100 -0.060 0.000 0.641 47 G HN 1.344 nan 8.290 nan 0.000 0.533 48 K N 0.651 121.053 120.400 0.003 0.000 2.270 48 K HA 0.453 4.773 4.320 0.000 0.000 0.255 48 K C 0.002 176.593 176.600 -0.015 0.000 0.936 48 K CA -0.700 55.608 56.287 0.035 0.000 0.809 48 K CB 1.762 34.340 32.500 0.129 0.000 1.131 48 K HN 0.366 nan 8.250 nan 0.000 0.427 49 Q N 2.334 122.128 119.800 -0.010 0.000 2.304 49 Q HA 0.252 4.593 4.340 0.000 0.000 0.260 49 Q C -0.225 175.714 176.000 -0.102 0.000 0.965 49 Q CA -0.230 55.549 55.803 -0.039 0.000 0.898 49 Q CB 0.737 29.472 28.738 -0.005 0.000 1.196 49 Q HN 0.346 nan 8.270 nan 0.000 0.402 50 L N 2.691 123.798 121.223 -0.193 0.000 2.290 50 L HA 0.271 4.611 4.340 0.000 0.000 0.284 50 L C 0.066 176.897 176.870 -0.065 0.000 1.078 50 L CA -0.245 54.395 54.840 -0.334 0.000 0.815 50 L CB 0.550 42.348 42.059 -0.435 0.000 1.162 50 L HN 0.504 nan 8.230 nan 0.000 0.435 51 E N 1.717 121.971 120.200 0.090 0.000 2.216 51 E HA 0.072 4.422 4.350 0.000 0.000 0.279 51 E C 0.030 176.693 176.600 0.104 0.000 0.997 51 E CA -0.616 55.849 56.400 0.109 0.000 0.817 51 E CB 1.483 31.270 29.700 0.145 0.000 1.096 51 E HN 0.459 nan 8.360 nan 0.000 0.393 52 D N 2.916 123.351 120.400 0.059 0.000 2.172 52 D HA -0.176 4.464 4.640 0.000 0.000 0.196 52 D C 1.815 178.146 176.300 0.052 0.000 0.999 52 D CA 1.508 55.535 54.000 0.045 0.000 0.856 52 D CB -0.150 40.666 40.800 0.028 0.000 0.934 52 D HN 0.723 nan 8.370 nan 0.000 0.453 53 G N 0.692 109.525 108.800 0.056 0.000 2.471 53 G HA2 -0.160 3.800 3.960 0.000 0.000 0.219 53 G HA3 -0.160 3.800 3.960 0.000 0.000 0.219 53 G C 1.008 175.937 174.900 0.048 0.000 1.125 53 G CA 0.183 45.309 45.100 0.043 0.000 0.775 53 G HN 0.098 nan 8.290 nan 0.000 0.548 54 R N 0.327 120.879 120.500 0.087 0.000 2.546 54 R HA 0.449 4.789 4.340 0.000 0.000 0.266 54 R C 0.550 176.911 176.300 0.101 0.000 1.086 54 R CA -0.113 56.034 56.100 0.078 0.000 1.160 54 R CB -0.097 30.257 30.300 0.090 0.000 1.138 54 R HN 0.219 nan 8.270 nan 0.000 0.567 55 T N -2.443 112.146 114.554 0.059 0.000 2.923 55 T HA 0.247 4.597 4.350 0.000 0.000 0.281 55 T C 1.322 176.089 174.700 0.112 0.000 0.995 55 T CA -0.868 61.267 62.100 0.058 0.000 0.985 55 T CB 0.745 69.619 68.868 0.010 0.000 1.114 55 T HN 0.123 nan 8.240 nan 0.000 0.548 56 L N 1.434 122.690 121.223 0.055 0.000 2.046 56 L HA -0.039 4.301 4.340 0.000 0.000 0.208 56 L C 3.035 179.920 176.870 0.024 0.000 1.077 56 L CA 2.452 57.309 54.840 0.029 0.000 0.747 56 L CB -1.549 40.483 42.059 -0.046 0.000 0.896 56 L HN 0.999 nan 8.230 nan 0.000 0.432 57 S N -1.847 113.852 115.700 -0.002 0.000 2.447 57 S HA -0.146 4.324 4.470 0.000 0.000 0.233 57 S C 1.608 176.194 174.600 -0.023 0.000 1.006 57 S CA 0.943 59.135 58.200 -0.013 0.000 0.957 57 S CB -0.448 62.740 63.200 -0.021 0.000 0.773 57 S HN 0.386 nan 8.310 nan 0.000 0.507 58 D N 0.848 121.212 120.400 -0.059 0.000 2.218 58 D HA -0.032 4.608 4.640 0.000 0.000 0.204 58 D C 0.685 176.808 176.300 -0.295 0.000 0.976 58 D CA 1.069 54.945 54.000 -0.206 0.000 0.853 58 D CB -0.272 40.330 40.800 -0.330 0.000 0.939 58 D HN 0.657 nan 8.370 nan 0.000 0.481 59 Y N -0.109 120.204 120.300 0.022 0.000 2.485 59 Y HA 0.186 4.736 4.550 -0.000 0.000 0.260 59 Y C 0.745 176.720 175.900 0.126 0.000 1.173 59 Y CA -0.310 57.843 58.100 0.089 0.000 1.252 59 Y CB -0.134 38.391 38.460 0.108 0.000 1.123 59 Y HN -0.103 nan 8.280 nan 0.000 0.524 60 N N 1.047 119.833 118.700 0.144 0.000 2.747 60 N HA -0.234 4.506 4.740 0.000 0.000 0.249 60 N C -0.727 174.815 175.510 0.053 0.000 1.107 60 N CA -0.004 53.117 53.050 0.118 0.000 0.707 60 N CB -0.963 37.626 38.487 0.170 0.000 1.054 60 N HN 0.333 nan 8.380 nan 0.000 0.555 61 I N 1.956 122.442 120.570 -0.140 0.000 2.421 61 I HA 0.026 4.196 4.170 0.000 0.000 0.291 61 I C 0.988 177.001 176.117 -0.173 0.000 1.089 61 I CA 0.418 61.480 61.300 -0.396 0.000 1.354 61 I CB 0.803 38.483 38.000 -0.534 0.000 1.413 61 I HN 0.167 nan 8.210 nan 0.000 0.513 62 Q N 4.857 124.592 119.800 -0.109 0.000 2.576 62 Q HA 0.400 4.740 4.340 0.000 0.000 0.249 62 Q C -0.508 175.456 176.000 -0.060 0.000 1.041 62 Q CA -1.354 54.418 55.803 -0.051 0.000 0.928 62 Q CB 1.153 29.894 28.738 0.004 0.000 1.302 62 Q HN 0.399 nan 8.270 nan 0.000 0.504 63 K N 0.912 121.288 120.400 -0.041 0.000 2.504 63 K HA -0.036 4.284 4.320 0.000 0.000 0.278 63 K C -0.430 176.158 176.600 -0.021 0.000 1.025 63 K CA 0.337 56.595 56.287 -0.048 0.000 1.093 63 K CB 0.065 32.550 32.500 -0.025 0.000 0.873 63 K HN 0.566 nan 8.250 nan 0.000 0.483 64 E N -0.084 120.072 120.200 -0.074 0.000 3.628 64 E HA -0.188 4.162 4.350 0.000 0.000 0.309 64 E C -0.905 175.783 176.600 0.146 0.000 0.839 64 E CA 1.155 57.574 56.400 0.032 0.000 1.123 64 E CB -1.571 28.242 29.700 0.189 0.000 1.568 64 E HN 0.683 nan 8.360 nan 0.000 0.440 65 S N 0.180 115.903 115.700 0.039 0.000 2.573 65 S HA 0.305 4.775 4.470 0.000 0.000 0.277 65 S C 0.279 174.988 174.600 0.183 0.000 1.346 65 S CA 0.288 58.553 58.200 0.108 0.000 1.034 65 S CB 1.051 64.177 63.200 -0.123 0.000 0.879 65 S HN 0.188 nan 8.310 nan 0.000 0.528 66 T N 3.895 118.643 114.554 0.323 0.000 2.786 66 T HA 0.483 4.833 4.350 0.000 0.000 0.283 66 T C -0.186 174.709 174.700 0.324 0.000 0.992 66 T CA -0.526 61.751 62.100 0.294 0.000 0.954 66 T CB 0.293 69.306 68.868 0.241 0.000 0.934 66 T HN 0.329 nan 8.240 nan 0.000 0.440 67 L N 2.556 123.888 121.223 0.182 0.000 2.365 67 L HA 0.642 4.982 4.340 0.000 0.000 0.267 67 L C -0.152 176.751 176.870 0.055 0.000 1.033 67 L CA -1.143 53.817 54.840 0.200 0.000 0.802 67 L CB 0.941 43.049 42.059 0.083 0.000 1.267 67 L HN 0.617 nan 8.230 nan 0.000 0.457 68 H N 0.187 119.315 119.070 0.096 0.000 2.621 68 H HA 0.609 5.165 4.556 -0.000 0.000 0.360 68 H C -1.128 174.220 175.328 0.034 0.000 1.163 68 H CA -0.492 55.589 56.048 0.055 0.000 1.194 68 H CB 2.288 32.073 29.762 0.038 0.000 1.649 68 H HN 0.273 nan 8.280 nan 0.000 0.532 69 L N 2.930 124.228 121.223 0.124 0.000 2.356 69 L HA 0.553 4.893 4.340 0.000 0.000 0.277 69 L C -1.530 175.384 176.870 0.073 0.000 0.996 69 L CA -0.560 54.322 54.840 0.071 0.000 0.822 69 L CB 1.288 43.366 42.059 0.033 0.000 1.256 69 L HN 0.434 nan 8.230 nan 0.000 0.413 70 V N 5.934 125.879 119.914 0.052 0.000 2.495 70 V HA 0.450 4.570 4.120 0.000 0.000 0.298 70 V C -0.464 175.645 176.094 0.024 0.000 1.031 70 V CA -0.650 61.672 62.300 0.038 0.000 0.871 70 V CB 1.762 33.603 31.823 0.030 0.000 0.988 70 V HN 0.533 nan 8.190 nan 0.000 0.432 71 L N 5.960 127.195 121.223 0.020 0.000 2.265 71 L HA 0.491 4.831 4.340 0.000 0.000 0.288 71 L C 0.632 177.509 176.870 0.011 0.000 1.058 71 L CA 0.007 54.856 54.840 0.014 0.000 0.809 71 L CB 1.130 43.197 42.059 0.013 0.000 1.179 71 L HN 0.704 nan 8.230 nan 0.000 0.429 72 R N 4.206 124.711 120.500 0.009 0.000 2.390 72 R HA 0.579 4.919 4.340 0.000 0.000 0.291 72 R C -0.648 175.657 176.300 0.007 0.000 1.070 72 R CA -0.570 55.535 56.100 0.008 0.000 1.014 72 R CB 0.376 30.681 30.300 0.007 0.000 1.007 72 R HN 0.429 nan 8.270 nan 0.000 0.466 73 L N 0.000 121.227 121.223 0.006 0.000 2.949 73 L HA 0.000 4.340 4.340 0.000 0.000 0.249 73 L CA 0.000 54.843 54.840 0.005 0.000 0.813 73 L CB 0.000 42.062 42.059 0.005 0.000 0.961 73 L HN 0.000 nan 8.230 nan 0.000 0.502