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 1r4p_1_C DATA FIRST_RESID 1 DATA SEQUENCE ADcAKGKIEF SKYNEDDTFT VKVDGKEYWT SRWNLQPLLQ SAQLTGMTVT DATA SEQUENCE IKSSTcESGS GFAEVQFNND 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 A HA 0.000 nan 4.320 nan 0.000 0.000 1 A C 0.000 177.522 177.584 -0.103 0.000 0.000 1 A CA 0.000 51.997 52.037 -0.067 0.000 0.000 1 A CB 0.000 18.968 19.000 -0.053 0.000 0.000 2 D N 1.205 121.543 120.400 -0.104 0.000 2.365 2 D HA 0.394 5.034 4.640 0.000 0.000 0.237 2 D C 0.825 177.034 176.300 -0.152 0.000 1.190 2 D CA -0.119 53.796 54.000 -0.142 0.000 0.867 2 D CB 0.878 41.610 40.800 -0.115 0.000 1.050 2 D HN 0.482 nan 8.370 nan 0.000 0.491 3 c N 2.035 120.497 118.600 -0.230 0.000 2.507 3 c HA 0.439 5.009 4.570 0.000 0.000 0.280 3 c C 1.078 175.059 174.090 -0.181 0.000 1.345 3 c CA 0.138 56.342 56.329 -0.208 0.000 1.736 3 c CB -0.298 41.993 42.510 -0.363 0.000 2.060 3 c HN 0.703 nan 8.230 nan 0.000 0.498 4 A N 0.079 122.727 122.820 -0.287 0.000 2.517 4 A HA 0.669 4.989 4.320 0.000 0.000 0.297 4 A C -1.008 176.447 177.584 -0.214 0.000 1.050 4 A CA -0.390 51.532 52.037 -0.191 0.000 0.694 4 A CB 0.941 19.855 19.000 -0.142 0.000 1.277 4 A HN 0.304 nan 8.150 nan 0.000 0.400 5 K N 1.707 122.024 120.400 -0.139 0.000 2.471 5 K HA 0.695 5.015 4.320 0.000 0.000 0.252 5 K C -0.117 176.425 176.600 -0.096 0.000 0.938 5 K CA 0.222 56.428 56.287 -0.135 0.000 0.796 5 K CB 1.889 34.322 32.500 -0.110 0.000 1.161 5 K HN 1.883 nan 8.250 nan 0.000 0.425 6 G N 2.485 111.228 108.800 -0.096 0.000 2.327 6 G HA2 0.078 4.038 3.960 0.000 0.000 0.291 6 G HA3 0.078 4.038 3.960 0.000 0.000 0.291 6 G C -1.627 173.239 174.900 -0.057 0.000 1.290 6 G CA -0.984 44.079 45.100 -0.062 0.000 0.857 6 G HN 0.453 nan 8.290 nan 0.000 0.520 7 K N -0.415 119.966 120.400 -0.032 0.000 2.168 7 K HA 0.485 4.805 4.320 0.000 0.000 0.258 7 K C 0.033 176.617 176.600 -0.027 0.000 1.010 7 K CA -0.377 55.901 56.287 -0.015 0.000 0.929 7 K CB 1.403 33.906 32.500 0.005 0.000 0.998 7 K HN 0.333 nan 8.250 nan 0.000 0.479 8 I N 2.613 123.180 120.570 -0.006 0.000 2.452 8 I HA -0.060 4.110 4.170 0.000 0.000 0.287 8 I C 1.241 177.352 176.117 -0.009 0.000 1.079 8 I CA 0.387 61.675 61.300 -0.020 0.000 1.387 8 I CB 0.629 38.654 38.000 0.042 0.000 1.404 8 I HN 0.660 nan 8.210 nan 0.000 0.522 9 E N 5.788 125.948 120.200 -0.067 0.000 2.170 9 E HA 0.012 4.362 4.350 0.000 0.000 0.191 9 E C -0.492 176.168 176.600 0.100 0.000 0.981 9 E CA 0.768 57.164 56.400 -0.008 0.000 0.830 9 E CB 0.347 30.022 29.700 -0.043 0.000 0.775 9 E HN 0.573 nan 8.360 nan 0.000 0.470 10 F N -1.112 118.851 119.950 0.021 0.000 2.770 10 F HA 0.502 5.029 4.527 -0.000 0.000 0.313 10 F C -1.280 174.519 175.800 -0.003 0.000 1.154 10 F CA -1.565 56.443 58.000 0.013 0.000 0.923 10 F CB 0.858 39.855 39.000 -0.004 0.000 1.301 10 F HN -0.207 nan 8.300 nan 0.000 0.449 11 S N 1.148 117.076 115.700 0.381 0.000 2.599 11 S HA 0.843 5.313 4.470 0.000 0.000 0.287 11 S C -1.526 173.114 174.600 0.066 0.000 1.105 11 S CA -0.858 57.392 58.200 0.084 0.000 0.899 11 S CB 2.423 65.681 63.200 0.097 0.000 1.100 11 S HN 1.086 nan 8.310 nan 0.000 0.482 12 K N 0.755 120.929 120.400 -0.376 0.000 2.550 12 K HA 0.358 4.678 4.320 0.000 0.000 0.252 12 K C -2.268 174.110 176.600 -0.371 0.000 0.943 12 K CA -0.628 55.544 56.287 -0.192 0.000 0.806 12 K CB 1.677 34.191 32.500 0.023 0.000 1.289 12 K HN 0.749 nan 8.250 nan 0.000 0.435 13 Y N 3.787 124.007 120.300 -0.134 0.000 2.316 13 Y HA 0.357 4.907 4.550 0.000 0.000 0.331 13 Y C -0.486 175.428 175.900 0.022 0.000 1.083 13 Y CA -0.058 58.092 58.100 0.083 0.000 1.206 13 Y CB 0.815 39.414 38.460 0.232 0.000 1.195 13 Y HN 0.575 nan 8.280 nan 0.000 0.497 14 N N 4.263 122.862 118.700 -0.169 0.000 2.472 14 N HA 0.069 4.809 4.740 0.000 0.000 0.289 14 N C 0.788 176.287 175.510 -0.018 0.000 1.156 14 N CA -0.442 52.562 53.050 -0.077 0.000 0.940 14 N CB 1.286 39.681 38.487 -0.154 0.000 1.200 14 N HN 0.871 nan 8.380 nan 0.000 0.511 15 E N 0.450 120.664 120.200 0.023 0.000 2.209 15 E HA -0.221 4.129 4.350 0.000 0.000 0.196 15 E C -0.044 176.569 176.600 0.021 0.000 0.993 15 E CA 1.235 57.670 56.400 0.059 0.000 0.819 15 E CB 0.097 29.813 29.700 0.027 0.000 0.745 15 E HN 0.573 nan 8.360 nan 0.000 0.477 16 D N -0.215 120.140 120.400 -0.076 0.000 2.325 16 D HA -0.074 4.566 4.640 0.000 0.000 0.234 16 D C -0.105 176.098 176.300 -0.161 0.000 1.122 16 D CA 0.355 54.296 54.000 -0.098 0.000 0.850 16 D CB -0.048 40.656 40.800 -0.159 0.000 0.921 16 D HN 0.106 nan 8.370 nan 0.000 0.513 17 D N -0.445 119.818 120.400 -0.228 0.000 2.946 17 D HA -0.171 4.469 4.640 0.000 0.000 0.202 17 D C 0.351 176.175 176.300 -0.793 0.000 1.068 17 D CA 1.485 55.172 54.000 -0.522 0.000 1.011 17 D CB -1.976 38.656 40.800 -0.281 0.000 1.105 17 D HN 0.586 nan 8.370 nan 0.000 0.425 18 T N -2.091 112.160 114.554 -0.504 0.000 2.770 18 T HA 0.537 4.887 4.350 0.000 0.000 0.281 18 T C -0.046 174.503 174.700 -0.251 0.000 0.981 18 T CA -0.645 61.255 62.100 -0.333 0.000 0.955 18 T CB 1.682 70.480 68.868 -0.116 0.000 1.060 18 T HN 0.094 nan 8.240 nan 0.000 0.531 19 F N -0.086 119.744 119.950 -0.200 0.000 2.574 19 F HA 0.513 5.040 4.527 -0.000 0.000 0.313 19 F C -0.654 175.217 175.800 0.119 0.000 1.130 19 F CA -0.456 57.491 58.000 -0.088 0.000 0.936 19 F CB 2.140 41.085 39.000 -0.092 0.000 1.219 19 F HN 0.750 nan 8.300 nan 0.000 0.445 20 T N 5.588 120.005 114.554 -0.228 0.000 2.855 20 T HA 0.683 5.033 4.350 0.000 0.000 0.281 20 T C -0.908 173.719 174.700 -0.122 0.000 1.007 20 T CA -0.554 61.554 62.100 0.013 0.000 1.009 20 T CB 1.505 70.426 68.868 0.088 0.000 0.983 20 T HN 0.565 nan 8.240 nan 0.000 0.455 21 V N 0.547 120.475 119.914 0.024 0.000 2.876 21 V HA 0.745 4.865 4.120 0.000 0.000 0.312 21 V C -0.713 175.197 176.094 -0.307 0.000 1.085 21 V CA -1.252 60.968 62.300 -0.134 0.000 0.945 21 V CB 1.986 33.831 31.823 0.038 0.000 1.017 21 V HN 0.800 nan 8.190 nan 0.000 0.428 22 K N 2.385 122.419 120.400 -0.609 0.000 2.293 22 K HA 0.782 5.102 4.320 0.000 0.000 0.267 22 K C -1.697 174.735 176.600 -0.281 0.000 1.010 22 K CA -0.509 55.429 56.287 -0.582 0.000 0.875 22 K CB 1.777 33.658 32.500 -1.032 0.000 1.106 22 K HN 0.742 nan 8.250 nan 0.000 0.450 23 V N 3.833 123.674 119.914 -0.122 0.000 2.638 23 V HA 0.144 4.264 4.120 0.000 0.000 0.306 23 V C -0.380 175.700 176.094 -0.023 0.000 1.052 23 V CA -0.631 61.626 62.300 -0.072 0.000 0.885 23 V CB 1.513 33.277 31.823 -0.097 0.000 0.999 23 V HN 1.041 nan 8.190 nan 0.000 0.424 24 D N 3.745 124.121 120.400 -0.040 0.000 2.708 24 D HA -0.171 4.469 4.640 0.000 0.000 0.236 24 D C 1.282 177.570 176.300 -0.021 0.000 1.146 24 D CA 2.133 56.118 54.000 -0.024 0.000 0.662 24 D CB -1.016 39.772 40.800 -0.020 0.000 1.059 24 D HN 1.618 nan 8.370 nan 0.000 0.428 25 G N -0.541 108.235 108.800 -0.041 0.000 2.168 25 G HA2 -0.365 3.595 3.960 0.000 0.000 0.263 25 G HA3 -0.365 3.595 3.960 0.000 0.000 0.263 25 G C 0.340 175.192 174.900 -0.080 0.000 0.977 25 G CA 0.856 45.929 45.100 -0.045 0.000 0.659 25 G HN 0.609 nan 8.290 nan 0.000 0.533 26 K N 0.219 120.549 120.400 -0.116 0.000 2.371 26 K HA 0.521 4.841 4.320 0.000 0.000 0.251 26 K C -0.363 175.965 176.600 -0.453 0.000 0.934 26 K CA -0.722 55.403 56.287 -0.270 0.000 0.798 26 K CB 1.943 34.277 32.500 -0.277 0.000 1.204 26 K HN 0.265 nan 8.250 nan 0.000 0.427 27 E N 1.674 121.565 120.200 -0.516 0.000 2.249 27 E HA 0.282 4.632 4.350 0.000 0.000 0.280 27 E C -1.220 175.002 176.600 -0.630 0.000 1.016 27 E CA -0.490 55.661 56.400 -0.415 0.000 0.830 27 E CB 0.945 30.553 29.700 -0.152 0.000 1.081 27 E HN 0.326 nan 8.360 nan 0.000 0.395 28 Y N 1.753 122.038 120.300 -0.025 0.000 2.492 28 Y HA 0.368 4.918 4.550 -0.000 0.000 0.346 28 Y C -0.575 175.501 175.900 0.293 0.000 0.997 28 Y CA -1.072 57.049 58.100 0.036 0.000 1.025 28 Y CB 1.260 39.587 38.460 -0.222 0.000 1.263 28 Y HN 0.495 nan 8.280 nan 0.000 0.454 29 W N 0.888 122.446 121.300 0.430 0.000 2.781 29 W HA 0.808 5.468 4.660 -0.000 0.000 0.345 29 W C -1.514 174.979 176.519 -0.044 0.000 1.085 29 W CA -1.122 56.350 57.345 0.213 0.000 1.198 29 W CB 1.641 31.125 29.460 0.039 0.000 1.423 29 W HN 0.557 nan 8.180 nan 0.000 0.532 30 T N 0.285 114.785 114.554 -0.090 0.000 2.909 30 T HA 0.295 4.645 4.350 0.000 0.000 0.299 30 T C 0.481 175.119 174.700 -0.103 0.000 1.073 30 T CA -0.179 61.587 62.100 -0.557 0.000 0.999 30 T CB 1.492 69.583 68.868 -1.295 0.000 1.098 30 T HN 0.482 nan 8.240 nan 0.000 0.477 31 S N 2.668 118.315 115.700 -0.087 0.000 2.557 31 S HA 0.268 4.738 4.470 0.000 0.000 0.223 31 S C 0.425 174.854 174.600 -0.286 0.000 0.969 31 S CA -0.587 57.519 58.200 -0.158 0.000 0.927 31 S CB -0.031 63.168 63.200 -0.001 0.000 0.806 31 S HN 0.508 nan 8.310 nan 0.000 0.489 32 R N 1.444 121.807 120.500 -0.228 0.000 2.291 32 R HA 0.235 4.575 4.340 0.000 0.000 0.333 32 R C 0.008 176.258 176.300 -0.083 0.000 1.082 32 R CA -0.911 55.127 56.100 -0.103 0.000 0.948 32 R CB -0.906 29.335 30.300 -0.098 0.000 1.009 32 R HN 0.508 nan 8.270 nan 0.000 0.460 33 W N 1.671 122.957 121.300 -0.023 0.000 2.338 33 W HA -0.174 4.486 4.660 -0.000 0.000 0.304 33 W C 1.439 177.932 176.519 -0.042 0.000 1.212 33 W CA 1.075 58.410 57.345 -0.018 0.000 1.264 33 W CB -0.248 29.216 29.460 0.007 0.000 1.142 33 W HN 0.515 nan 8.180 nan 0.000 0.512 34 N N 0.026 118.855 118.700 0.214 0.000 2.289 34 N HA -0.112 4.628 4.740 0.000 0.000 0.184 34 N C 1.576 177.112 175.510 0.042 0.000 1.016 34 N CA 1.029 54.142 53.050 0.105 0.000 0.872 34 N CB -0.618 37.919 38.487 0.083 0.000 0.973 34 N HN 0.154 nan 8.380 nan 0.000 0.433 35 L N 0.426 121.663 121.223 0.023 0.000 2.465 35 L HA -0.095 4.245 4.340 0.000 0.000 0.224 35 L C 1.953 178.737 176.870 -0.142 0.000 1.145 35 L CA 0.567 55.426 54.840 0.033 0.000 0.834 35 L CB -0.229 41.866 42.059 0.060 0.000 0.944 35 L HN 0.260 nan 8.230 nan 0.000 0.451 36 Q N 0.461 120.067 119.800 -0.324 0.000 1.993 36 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 36 Q C -0.496 175.190 176.000 -0.524 0.000 0.984 36 Q CA 1.578 56.853 55.803 -0.880 0.000 0.837 36 Q CB -1.050 27.308 28.738 -0.633 0.000 0.902 36 Q HN 0.412 nan 8.270 nan 0.000 0.423 37 P HA -0.118 nan 4.420 nan 0.000 0.221 37 P C 1.183 178.451 177.300 -0.055 0.000 1.150 37 P CA 1.137 64.186 63.100 -0.087 0.000 0.800 37 P CB -0.022 31.656 31.700 -0.035 0.000 0.787 38 L N -1.138 120.049 121.223 -0.060 0.000 2.056 38 L HA -0.107 4.233 4.340 0.000 0.000 0.207 38 L C 2.759 179.692 176.870 0.105 0.000 1.078 38 L CA 1.167 55.959 54.840 -0.081 0.000 0.749 38 L CB -1.020 40.945 42.059 -0.156 0.000 0.901 38 L HN -0.103 nan 8.230 nan 0.000 0.433 39 L N -0.662 120.693 121.223 0.221 0.000 2.072 39 L HA -0.195 4.145 4.340 0.000 0.000 0.205 39 L C 2.737 179.786 176.870 0.299 0.000 1.079 39 L CA 1.117 56.181 54.840 0.374 0.000 0.752 39 L CB -0.444 41.881 42.059 0.442 0.000 0.906 39 L HN 0.348 nan 8.230 nan 0.000 0.436 40 Q N 0.016 119.947 119.800 0.219 0.000 2.124 40 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 40 Q C 2.343 178.438 176.000 0.158 0.000 0.977 40 Q CA 2.052 58.001 55.803 0.243 0.000 0.850 40 Q CB 0.079 28.949 28.738 0.220 0.000 0.901 40 Q HN 0.609 nan 8.270 nan 0.000 0.429 41 S N -0.065 115.695 115.700 0.099 0.000 2.383 41 S HA -0.059 4.411 4.470 0.000 0.000 0.227 41 S C 2.100 176.752 174.600 0.087 0.000 1.026 41 S CA 0.805 59.044 58.200 0.064 0.000 0.981 41 S CB -0.413 62.790 63.200 0.004 0.000 0.818 41 S HN 0.459 nan 8.310 nan 0.000 0.472 42 A N 1.826 124.729 122.820 0.138 0.000 1.902 42 A HA -0.177 4.143 4.320 0.000 0.000 0.217 42 A C 2.362 180.036 177.584 0.150 0.000 1.181 42 A CA 1.718 53.867 52.037 0.187 0.000 0.623 42 A CB -0.995 18.230 19.000 0.376 0.000 0.818 42 A HN 0.659 nan 8.150 nan 0.000 0.443 43 Q N -0.384 119.514 119.800 0.163 0.000 2.050 43 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 43 Q C 1.977 178.042 176.000 0.107 0.000 0.980 43 Q CA 1.680 57.565 55.803 0.137 0.000 0.840 43 Q CB -0.263 28.579 28.738 0.173 0.000 0.898 43 Q HN 0.660 nan 8.270 nan 0.000 0.424 44 L N 0.362 121.648 121.223 0.105 0.000 2.191 44 L HA -0.139 4.201 4.340 0.000 0.000 0.212 44 L C 2.298 179.206 176.870 0.064 0.000 1.103 44 L CA 1.612 56.501 54.840 0.081 0.000 0.769 44 L CB -0.318 41.785 42.059 0.075 0.000 0.908 44 L HN 0.451 nan 8.230 nan 0.000 0.438 45 T N -4.538 110.054 114.554 0.064 0.000 3.069 45 T HA 0.283 4.633 4.350 0.000 0.000 0.252 45 T C 1.314 176.044 174.700 0.051 0.000 1.053 45 T CA 0.306 62.437 62.100 0.051 0.000 0.964 45 T CB 0.633 69.527 68.868 0.045 0.000 1.005 45 T HN 0.388 nan 8.240 nan 0.000 0.532 46 G N 2.001 110.836 108.800 0.059 0.000 2.176 46 G HA2 -0.284 3.676 3.960 0.000 0.000 0.252 46 G HA3 -0.284 3.676 3.960 0.000 0.000 0.252 46 G C -0.083 174.848 174.900 0.050 0.000 1.024 46 G CA 0.273 45.402 45.100 0.050 0.000 0.755 46 G HN 0.776 nan 8.290 nan 0.000 0.507 47 M N 1.520 121.163 119.600 0.072 0.000 2.228 47 M HA 0.399 4.879 4.480 0.000 0.000 0.351 47 M C 0.563 176.901 176.300 0.064 0.000 1.233 47 M CA 0.240 55.590 55.300 0.083 0.000 1.129 47 M CB 0.431 33.114 32.600 0.138 0.000 1.604 47 M HN 0.122 nan 8.290 nan 0.000 0.457 48 T N 5.317 119.894 114.554 0.037 0.000 2.851 48 T HA 0.428 4.779 4.350 0.000 0.000 0.298 48 T C -0.361 174.317 174.700 -0.037 0.000 0.977 48 T CA -0.612 61.485 62.100 -0.006 0.000 1.126 48 T CB 0.250 69.109 68.868 -0.014 0.000 0.916 48 T HN 0.576 nan 8.240 nan 0.000 0.529 49 V N 1.457 121.307 119.914 -0.107 0.000 2.960 49 V HA 0.847 4.967 4.120 0.000 0.000 0.315 49 V C -0.214 175.726 176.094 -0.256 0.000 1.087 49 V CA -0.837 61.321 62.300 -0.235 0.000 0.982 49 V CB 2.212 33.834 31.823 -0.335 0.000 1.039 49 V HN 0.744 nan 8.190 nan 0.000 0.437 50 T N 5.249 119.615 114.554 -0.313 0.000 2.833 50 T HA 0.564 4.914 4.350 0.000 0.000 0.297 50 T C -0.355 174.105 174.700 -0.401 0.000 1.015 50 T CA -0.194 61.729 62.100 -0.295 0.000 0.963 50 T CB 0.725 69.465 68.868 -0.214 0.000 0.955 50 T HN 0.573 nan 8.240 nan 0.000 0.449 51 I N 3.859 124.113 120.570 -0.528 0.000 2.416 51 I HA 0.304 4.474 4.170 0.000 0.000 0.288 51 I C 0.525 176.314 176.117 -0.547 0.000 1.051 51 I CA -0.355 60.487 61.300 -0.762 0.000 1.375 51 I CB 0.382 37.649 38.000 -1.222 0.000 1.407 51 I HN 0.480 nan 8.210 nan 0.000 0.516 52 K N 4.279 124.456 120.400 -0.372 0.000 2.323 52 K HA 0.645 4.965 4.320 0.000 0.000 0.259 52 K C -0.516 175.987 176.600 -0.161 0.000 0.947 52 K CA -0.440 55.710 56.287 -0.228 0.000 0.819 52 K CB 2.362 34.777 32.500 -0.143 0.000 1.109 52 K HN 0.616 nan 8.250 nan 0.000 0.429 53 S N 0.495 116.107 115.700 -0.148 0.000 2.615 53 S HA 0.221 4.691 4.470 0.000 0.000 0.269 53 S C 0.248 174.812 174.600 -0.060 0.000 1.161 53 S CA -0.618 57.529 58.200 -0.089 0.000 0.817 53 S CB 1.559 64.705 63.200 -0.091 0.000 1.131 53 S HN 0.462 nan 8.310 nan 0.000 0.467 54 S N 0.774 116.453 115.700 -0.035 0.000 2.406 54 S HA 0.108 4.578 4.470 0.000 0.000 0.228 54 S C 0.742 175.340 174.600 -0.003 0.000 1.020 54 S CA 1.394 59.584 58.200 -0.017 0.000 0.965 54 S CB -0.205 62.992 63.200 -0.006 0.000 0.798 54 S HN 0.963 nan 8.310 nan 0.000 0.488 55 T N -2.586 111.974 114.554 0.010 0.000 2.893 55 T HA 0.455 4.805 4.350 0.000 0.000 0.293 55 T C 0.089 174.833 174.700 0.073 0.000 1.027 55 T CA -0.796 61.326 62.100 0.036 0.000 0.988 55 T CB 1.520 70.418 68.868 0.050 0.000 1.043 55 T HN 0.040 nan 8.240 nan 0.000 0.461 56 c N 0.973 119.623 118.600 0.084 0.000 3.183 56 c HA 0.329 4.899 4.570 0.000 0.000 0.285 56 c C 0.831 175.036 174.090 0.192 0.000 1.313 56 c CA -0.282 56.148 56.329 0.167 0.000 1.711 56 c CB -1.237 41.313 42.510 0.068 0.000 2.135 56 c HN 0.905 nan 8.230 nan 0.000 0.651 57 E N 1.762 122.012 120.200 0.084 0.000 2.415 57 E HA 0.109 4.459 4.350 0.000 0.000 0.262 57 E C 0.488 177.021 176.600 -0.112 0.000 1.038 57 E CA 0.352 56.755 56.400 0.005 0.000 0.921 57 E CB 0.393 30.097 29.700 0.007 0.000 0.950 57 E HN 0.257 nan 8.360 nan 0.000 0.438 58 S N 1.400 116.983 115.700 -0.196 0.000 2.552 58 S HA 0.293 4.763 4.470 0.000 0.000 0.289 58 S C 1.152 175.645 174.600 -0.178 0.000 1.304 58 S CA 0.890 58.887 58.200 -0.338 0.000 1.063 58 S CB -0.177 62.898 63.200 -0.208 0.000 0.848 58 S HN 0.806 nan 8.310 nan 0.000 0.499 59 G N 3.208 111.906 108.800 -0.170 0.000 2.194 59 G HA2 -0.209 3.751 3.960 0.000 0.000 0.236 59 G HA3 -0.209 3.751 3.960 0.000 0.000 0.236 59 G C 0.240 175.278 174.900 0.230 0.000 0.987 59 G CA 0.156 45.300 45.100 0.074 0.000 0.635 59 G HN 0.890 nan 8.290 nan 0.000 0.520 60 S N 0.303 116.050 115.700 0.079 0.000 2.603 60 S HA 0.597 5.067 4.470 0.000 0.000 0.268 60 S C 0.928 175.413 174.600 -0.192 0.000 1.317 60 S CA 0.235 58.509 58.200 0.123 0.000 1.012 60 S CB 1.405 64.711 63.200 0.177 0.000 0.926 60 S HN 1.235 nan 8.310 nan 0.000 0.539 61 G N 0.282 108.763 108.800 -0.532 0.000 2.462 61 G HA2 0.694 4.654 3.960 0.000 0.000 0.319 61 G HA3 0.694 4.654 3.960 0.000 0.000 0.319 61 G C -1.008 173.561 174.900 -0.552 0.000 1.171 61 G CA -0.687 43.453 45.100 -1.599 0.000 0.920 61 G HN 0.563 nan 8.290 nan 0.000 0.499 62 F N -2.462 117.048 119.950 -0.733 0.000 2.631 62 F HA 0.759 5.286 4.527 -0.000 0.000 0.308 62 F C 0.054 175.671 175.800 -0.304 0.000 1.097 62 F CA -1.458 56.300 58.000 -0.403 0.000 0.952 62 F CB 1.917 40.714 39.000 -0.337 0.000 1.307 62 F HN 0.642 nan 8.300 nan 0.000 0.450 63 A N 0.835 123.551 122.820 -0.173 0.000 2.624 63 A HA 0.459 4.779 4.320 0.000 0.000 0.287 63 A C -0.370 177.189 177.584 -0.040 0.000 1.087 63 A CA 0.007 51.927 52.037 -0.195 0.000 0.964 63 A CB -0.169 18.756 19.000 -0.124 0.000 1.231 63 A HN 0.809 nan 8.150 nan 0.000 0.551 64 E N -0.293 119.960 120.200 0.087 0.000 2.321 64 E HA 0.556 4.906 4.350 0.000 0.000 0.278 64 E C -2.137 174.518 176.600 0.092 0.000 0.902 64 E CA -0.449 55.992 56.400 0.068 0.000 0.758 64 E CB 2.504 32.207 29.700 0.006 0.000 1.213 64 E HN 0.338 nan 8.360 nan 0.000 0.426 65 V N 3.480 123.393 119.914 -0.002 0.000 3.000 65 V HA 0.379 4.499 4.120 0.000 0.000 0.300 65 V C -1.855 174.055 176.094 -0.307 0.000 1.251 65 V CA -0.426 61.755 62.300 -0.199 0.000 0.972 65 V CB 2.056 33.754 31.823 -0.209 0.000 1.065 65 V HN 0.832 nan 8.190 nan 0.000 0.431 66 Q N 4.021 123.604 119.800 -0.362 0.000 2.282 66 Q HA 0.631 4.971 4.340 0.000 0.000 0.260 66 Q C -1.860 173.894 176.000 -0.410 0.000 0.964 66 Q CA -0.607 55.046 55.803 -0.249 0.000 0.880 66 Q CB 1.759 30.420 28.738 -0.128 0.000 1.286 66 Q HN 0.705 nan 8.270 nan 0.000 0.445 67 F N 3.173 123.115 119.950 -0.013 0.000 2.361 67 F HA 0.408 4.935 4.527 0.000 0.000 0.364 67 F C 0.273 176.065 175.800 -0.012 0.000 1.117 67 F CA -0.704 57.290 58.000 -0.009 0.000 1.071 67 F CB 0.933 39.935 39.000 0.004 0.000 1.188 67 F HN 0.438 nan 8.300 nan 0.000 0.464 68 N N 1.857 120.616 118.700 0.098 0.000 2.482 68 N HA 0.224 4.964 4.740 0.000 0.000 0.279 68 N C 0.099 175.647 175.510 0.064 0.000 1.182 68 N CA -0.454 52.629 53.050 0.056 0.000 0.969 68 N CB 0.952 39.441 38.487 0.003 0.000 1.201 68 N HN 0.456 nan 8.380 nan 0.000 0.523 69 N N 0.346 119.071 118.700 0.041 0.000 2.230 69 N HA 0.064 4.804 4.740 0.000 0.000 0.202 69 N C -0.649 174.874 175.510 0.022 0.000 1.119 69 N CA -0.010 53.060 53.050 0.035 0.000 0.851 69 N CB 0.089 38.593 38.487 0.028 0.000 0.990 69 N HN 0.498 nan 8.380 nan 0.000 0.497 70 D N 0.000 120.409 120.400 0.015 0.000 6.856 70 D HA 0.000 4.640 4.640 0.000 0.000 0.175 70 D CA 0.000 54.004 54.000 0.007 0.000 0.868 70 D CB 0.000 40.798 40.800 -0.002 0.000 0.688 70 D HN 0.000 nan 8.370 nan 0.000 0.683