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 3dvn_1_Y DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQRESTLHLV 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 0.000 176.230 176.300 -0.116 0.000 0.000 1 M CA 0.000 55.256 55.300 -0.073 0.000 0.000 1 M CB 0.000 32.559 32.600 -0.068 0.000 0.000 2 Q N 3.516 123.212 119.800 -0.172 0.000 2.337 2 Q HA 0.854 5.195 4.340 0.000 0.000 0.266 2 Q C -0.843 174.897 176.000 -0.434 0.000 1.023 2 Q CA -0.990 54.632 55.803 -0.302 0.000 0.829 2 Q CB 3.101 31.614 28.738 -0.375 0.000 1.306 2 Q HN 0.779 nan 8.270 nan 0.000 0.449 3 I N -2.131 118.182 120.570 -0.429 0.000 2.707 3 I HA 0.631 4.801 4.170 0.000 0.000 0.309 3 I C -1.016 174.755 176.117 -0.576 0.000 1.001 3 I CA -1.040 60.020 61.300 -0.400 0.000 1.129 3 I CB 1.111 38.999 38.000 -0.187 0.000 1.308 3 I HN 0.362 nan 8.210 nan 0.000 0.466 4 F N 2.926 122.856 119.950 -0.034 0.000 2.469 4 F HA 0.657 5.184 4.527 0.000 0.000 0.332 4 F C -0.272 175.489 175.800 -0.065 0.000 1.103 4 F CA -0.950 57.025 58.000 -0.042 0.000 0.979 4 F CB 2.116 41.093 39.000 -0.038 0.000 1.137 4 F HN 0.114 nan 8.300 nan 0.000 0.463 5 V N 3.422 123.403 119.914 0.112 0.000 2.407 5 V HA 0.328 4.448 4.120 0.000 0.000 0.291 5 V C -0.362 175.745 176.094 0.021 0.000 1.018 5 V CA -1.208 61.107 62.300 0.026 0.000 0.842 5 V CB 1.647 33.477 31.823 0.012 0.000 0.996 5 V HN 0.636 nan 8.190 nan 0.000 0.426 6 K N 3.089 123.465 120.400 -0.040 0.000 2.201 6 K HA 0.543 4.864 4.320 0.000 0.000 0.278 6 K C 0.365 177.011 176.600 0.077 0.000 1.027 6 K CA -0.342 55.952 56.287 0.013 0.000 0.909 6 K CB 1.667 34.164 32.500 -0.005 0.000 1.062 6 K HN 0.870 nan 8.250 nan 0.000 0.465 7 T N -0.456 114.138 114.554 0.067 0.000 2.912 7 T HA 0.138 4.488 4.350 0.000 0.000 0.280 7 T C 1.136 175.876 174.700 0.066 0.000 0.989 7 T CA -0.918 61.219 62.100 0.062 0.000 0.995 7 T CB 0.856 69.749 68.868 0.041 0.000 1.077 7 T HN 0.454 nan 8.240 nan 0.000 0.531 8 L N 1.157 122.410 121.223 0.049 0.000 2.083 8 L HA -0.008 4.332 4.340 0.000 0.000 0.209 8 L C 2.497 179.384 176.870 0.028 0.000 1.083 8 L CA 2.556 57.417 54.840 0.036 0.000 0.752 8 L CB -1.453 40.620 42.059 0.023 0.000 0.899 8 L HN 1.000 nan 8.230 nan 0.000 0.433 9 T N -3.164 111.405 114.554 0.026 0.000 2.962 9 T HA 0.200 4.550 4.350 0.000 0.000 0.270 9 T C 1.546 176.259 174.700 0.021 0.000 1.088 9 T CA 0.649 62.761 62.100 0.020 0.000 1.127 9 T CB -0.546 68.332 68.868 0.017 0.000 0.883 9 T HN 0.760 nan 8.240 nan 0.000 0.493 10 G N 1.085 109.902 108.800 0.029 0.000 2.148 10 G HA2 -0.207 3.753 3.960 0.000 0.000 0.203 10 G HA3 -0.207 3.753 3.960 0.000 0.000 0.203 10 G C -0.098 174.816 174.900 0.023 0.000 0.993 10 G CA -0.027 45.089 45.100 0.027 0.000 0.661 10 G HN 0.795 nan 8.290 nan 0.000 0.518 11 K N 1.251 121.667 120.400 0.026 0.000 2.249 11 K HA 0.529 4.849 4.320 0.000 0.000 0.280 11 K C -0.202 176.418 176.600 0.034 0.000 1.033 11 K CA -0.046 56.257 56.287 0.026 0.000 0.946 11 K CB 0.431 32.946 32.500 0.024 0.000 1.005 11 K HN 0.050 nan 8.250 nan 0.000 0.469 12 T N 5.059 119.636 114.554 0.038 0.000 2.799 12 T HA 0.369 4.719 4.350 0.000 0.000 0.286 12 T C 0.095 174.847 174.700 0.086 0.000 0.973 12 T CA -0.486 61.653 62.100 0.065 0.000 1.035 12 T CB 0.486 69.391 68.868 0.062 0.000 0.932 12 T HN 0.446 nan 8.240 nan 0.000 0.469 13 I N 2.992 123.617 120.570 0.091 0.000 2.354 13 I HA 0.282 4.453 4.170 0.000 0.000 0.292 13 I C 0.312 176.475 176.117 0.076 0.000 0.989 13 I CA -0.531 60.808 61.300 0.066 0.000 1.188 13 I CB 1.516 39.536 38.000 0.032 0.000 1.342 13 I HN 0.544 nan 8.210 nan 0.000 0.457 14 T N 7.290 121.870 114.554 0.043 0.000 2.771 14 T HA 0.613 4.963 4.350 0.000 0.000 0.281 14 T C -0.207 174.431 174.700 -0.104 0.000 0.982 14 T CA -0.484 61.582 62.100 -0.056 0.000 0.978 14 T CB 0.850 69.717 68.868 -0.002 0.000 0.930 14 T HN 0.266 nan 8.240 nan 0.000 0.447 15 L N 2.520 123.637 121.223 -0.176 0.000 2.333 15 L HA 0.556 4.896 4.340 0.000 0.000 0.269 15 L C -0.044 176.737 176.870 -0.149 0.000 1.010 15 L CA -1.176 53.586 54.840 -0.130 0.000 0.818 15 L CB 1.753 43.748 42.059 -0.107 0.000 1.306 15 L HN 0.433 nan 8.230 nan 0.000 0.430 16 E N 2.882 123.021 120.200 -0.101 0.000 2.134 16 E HA 0.510 4.860 4.350 0.000 0.000 0.278 16 E C -0.773 175.781 176.600 -0.077 0.000 0.959 16 E CA -0.266 56.079 56.400 -0.091 0.000 0.783 16 E CB 2.102 31.763 29.700 -0.065 0.000 1.095 16 E HN 0.376 nan 8.360 nan 0.000 0.399 17 V N -0.461 119.403 119.914 -0.082 0.000 3.181 17 V HA 0.618 4.738 4.120 0.000 0.000 0.308 17 V C -0.338 175.721 176.094 -0.058 0.000 1.214 17 V CA -1.063 61.196 62.300 -0.068 0.000 1.053 17 V CB 2.729 34.506 31.823 -0.078 0.000 1.069 17 V HN 0.355 nan 8.190 nan 0.000 0.441 18 E N 1.062 121.234 120.200 -0.047 0.000 2.256 18 E HA 0.466 4.816 4.350 0.000 0.000 0.267 18 E C -2.309 174.267 176.600 -0.039 0.000 0.892 18 E CA -1.943 54.433 56.400 -0.040 0.000 0.775 18 E CB 2.388 32.070 29.700 -0.031 0.000 1.207 18 E HN 0.472 nan 8.360 nan 0.000 0.420 19 P HA -0.177 nan 4.420 nan 0.000 0.217 19 P C 1.158 178.442 177.300 -0.027 0.000 1.148 19 P CA 1.466 64.545 63.100 -0.035 0.000 0.828 19 P CB 0.223 31.905 31.700 -0.030 0.000 0.783 20 S N -2.499 113.187 115.700 -0.023 0.000 2.489 20 S HA -0.033 4.437 4.470 0.000 0.000 0.228 20 S C 0.737 175.328 174.600 -0.015 0.000 0.995 20 S CA 0.204 58.393 58.200 -0.018 0.000 0.934 20 S CB -0.906 62.285 63.200 -0.017 0.000 0.771 20 S HN 0.069 nan 8.310 nan 0.000 0.522 21 D N 3.870 124.259 120.400 -0.019 0.000 2.450 21 D HA 0.169 4.809 4.640 0.000 0.000 0.247 21 D C 0.842 177.139 176.300 -0.006 0.000 1.162 21 D CA 0.536 54.527 54.000 -0.016 0.000 0.879 21 D CB 1.175 41.960 40.800 -0.025 0.000 1.163 21 D HN 0.514 nan 8.370 nan 0.000 0.472 22 T N -0.462 114.093 114.554 0.002 0.000 2.754 22 T HA 0.131 4.481 4.350 0.000 0.000 0.286 22 T C 1.822 176.532 174.700 0.018 0.000 0.997 22 T CA -0.836 61.275 62.100 0.018 0.000 0.982 22 T CB 0.766 69.645 68.868 0.018 0.000 1.027 22 T HN 0.127 nan 8.240 nan 0.000 0.529 23 I N 1.016 121.608 120.570 0.038 0.000 2.315 23 I HA -0.044 4.126 4.170 0.000 0.000 0.248 23 I C 3.210 179.333 176.117 0.011 0.000 1.117 23 I CA 1.904 63.217 61.300 0.022 0.000 1.404 23 I CB -2.312 35.711 38.000 0.038 0.000 1.071 23 I HN 1.000 nan 8.210 nan 0.000 0.419 24 E N 1.616 121.826 120.200 0.016 0.000 2.049 24 E HA -0.280 4.070 4.350 0.000 0.000 0.198 24 E C 1.878 178.479 176.600 0.002 0.000 1.007 24 E CA 2.037 58.443 56.400 0.009 0.000 0.809 24 E CB -1.490 28.216 29.700 0.011 0.000 0.749 24 E HN 0.685 nan 8.360 nan 0.000 0.450 25 N N -0.197 118.503 118.700 -0.000 0.000 2.104 25 N HA -0.129 4.611 4.740 0.000 0.000 0.190 25 N C 2.044 177.546 175.510 -0.013 0.000 1.024 25 N CA 1.491 54.536 53.050 -0.007 0.000 0.853 25 N CB -0.134 38.348 38.487 -0.009 0.000 1.008 25 N HN 0.300 nan 8.380 nan 0.000 0.424 26 V N 1.630 121.534 119.914 -0.016 0.000 2.295 26 V HA -0.241 3.879 4.120 0.000 0.000 0.246 26 V C 2.092 178.175 176.094 -0.019 0.000 1.049 26 V CA 1.641 63.926 62.300 -0.025 0.000 1.024 26 V CB -0.424 31.380 31.823 -0.031 0.000 0.648 26 V HN 0.278 nan 8.190 nan 0.000 0.447 27 K N 0.269 120.662 120.400 -0.012 0.000 2.057 27 K HA -0.146 4.174 4.320 0.000 0.000 0.207 27 K C 2.301 178.897 176.600 -0.006 0.000 1.049 27 K CA 1.509 57.792 56.287 -0.007 0.000 0.931 27 K CB -0.459 32.041 32.500 -0.001 0.000 0.714 27 K HN 0.475 nan 8.250 nan 0.000 0.440 28 A N 1.698 124.514 122.820 -0.006 0.000 1.972 28 A HA -0.190 4.130 4.320 0.000 0.000 0.219 28 A C 1.812 179.391 177.584 -0.009 0.000 1.169 28 A CA 1.488 53.522 52.037 -0.006 0.000 0.635 28 A CB -0.237 18.760 19.000 -0.006 0.000 0.810 28 A HN 0.209 nan 8.150 nan 0.000 0.446 29 K N -0.646 119.746 120.400 -0.014 0.000 2.228 29 K HA 0.129 4.450 4.320 0.000 0.000 0.202 29 K C 1.584 178.175 176.600 -0.016 0.000 1.051 29 K CA 0.877 57.153 56.287 -0.018 0.000 0.960 29 K CB -0.180 32.304 32.500 -0.027 0.000 0.743 29 K HN 0.536 nan 8.250 nan 0.000 0.458 30 I N 1.055 121.617 120.570 -0.013 0.000 2.353 30 I HA -0.273 3.897 4.170 0.000 0.000 0.248 30 I C 2.697 178.812 176.117 -0.004 0.000 1.119 30 I CA 1.063 62.358 61.300 -0.008 0.000 1.417 30 I CB -0.173 37.824 38.000 -0.005 0.000 1.078 30 I HN 0.246 nan 8.210 nan 0.000 0.421 31 Q N 1.219 121.017 119.800 -0.004 0.000 2.096 31 Q HA -0.272 4.068 4.340 0.000 0.000 0.204 31 Q C 1.568 177.567 176.000 -0.002 0.000 0.982 31 Q CA 2.144 57.946 55.803 -0.002 0.000 0.850 31 Q CB 0.037 28.774 28.738 -0.002 0.000 0.901 31 Q HN 0.422 nan 8.270 nan 0.000 0.422 32 D N -0.004 120.393 120.400 -0.005 0.000 2.221 32 D HA -0.135 4.505 4.640 0.000 0.000 0.204 32 D C 1.333 177.631 176.300 -0.003 0.000 0.982 32 D CA 1.299 55.296 54.000 -0.005 0.000 0.857 32 D CB 0.069 40.864 40.800 -0.008 0.000 0.934 32 D HN 0.363 nan 8.370 nan 0.000 0.475 33 K N -0.416 119.983 120.400 -0.003 0.000 2.313 33 K HA 0.107 4.427 4.320 0.000 0.000 0.197 33 K C 1.458 178.060 176.600 0.003 0.000 1.061 33 K CA 0.322 56.608 56.287 -0.001 0.000 0.980 33 K CB 0.734 33.233 32.500 -0.002 0.000 0.888 33 K HN -0.065 nan 8.250 nan 0.000 0.502 34 E N -0.421 119.781 120.200 0.003 0.000 2.413 34 E HA 0.075 4.426 4.350 0.000 0.000 0.203 34 E C 0.778 177.381 176.600 0.005 0.000 0.957 34 E CA 0.544 56.948 56.400 0.006 0.000 0.950 34 E CB 1.302 31.007 29.700 0.008 0.000 0.957 34 E HN 0.389 nan 8.360 nan 0.000 0.497 35 G N 1.996 110.798 108.800 0.003 0.000 2.137 35 G HA2 -0.204 3.756 3.960 0.000 0.000 0.237 35 G HA3 -0.204 3.756 3.960 0.000 0.000 0.237 35 G C 0.125 175.027 174.900 0.004 0.000 1.002 35 G CA -0.005 45.096 45.100 0.003 0.000 0.702 35 G HN 0.134 nan 8.290 nan 0.000 0.515 36 I N 2.141 122.714 120.570 0.004 0.000 2.307 36 I HA 0.284 4.454 4.170 0.000 0.000 0.289 36 I C -1.757 174.362 176.117 0.004 0.000 1.021 36 I CA -2.954 58.349 61.300 0.005 0.000 1.224 36 I CB 0.721 38.725 38.000 0.007 0.000 1.376 36 I HN -0.070 nan 8.210 nan 0.000 0.470 37 P HA 0.128 nan 4.420 nan 0.000 0.266 37 P C -2.197 175.105 177.300 0.004 0.000 1.195 37 P CA -1.094 62.008 63.100 0.003 0.000 0.768 37 P CB 0.230 31.932 31.700 0.004 0.000 0.838 38 P HA -0.194 nan 4.420 nan 0.000 0.218 38 P C 1.206 178.510 177.300 0.006 0.000 1.148 38 P CA 1.531 64.633 63.100 0.004 0.000 0.822 38 P CB -0.211 31.492 31.700 0.004 0.000 0.784 39 D N 0.032 120.436 120.400 0.006 0.000 2.182 39 D HA -0.215 4.425 4.640 0.000 0.000 0.201 39 D C 1.320 177.625 176.300 0.007 0.000 0.986 39 D CA 1.164 55.168 54.000 0.007 0.000 0.847 39 D CB -0.987 39.817 40.800 0.006 0.000 0.942 39 D HN 0.311 nan 8.370 nan 0.000 0.467 40 Q N -0.046 119.758 119.800 0.007 0.000 2.365 40 Q HA 0.112 4.452 4.340 0.000 0.000 0.203 40 Q C 0.172 176.178 176.000 0.009 0.000 0.929 40 Q CA 0.095 55.902 55.803 0.008 0.000 0.948 40 Q CB 0.329 29.071 28.738 0.007 0.000 1.043 40 Q HN 0.418 nan 8.270 nan 0.000 0.505 41 Q N 0.698 120.504 119.800 0.009 0.000 2.282 41 Q HA 0.474 4.815 4.340 0.000 0.000 0.260 41 Q C -0.761 175.245 176.000 0.011 0.000 0.964 41 Q CA -0.442 55.367 55.803 0.010 0.000 0.880 41 Q CB 2.044 30.787 28.738 0.008 0.000 1.286 41 Q HN -0.012 nan 8.270 nan 0.000 0.445 42 R N 2.951 123.459 120.500 0.014 0.000 2.483 42 R HA 0.439 4.779 4.340 0.000 0.000 0.303 42 R C -1.516 174.795 176.300 0.018 0.000 0.987 42 R CA -0.369 55.739 56.100 0.013 0.000 0.881 42 R CB 0.853 31.161 30.300 0.013 0.000 1.177 42 R HN 0.580 nan 8.270 nan 0.000 0.451 43 L N 5.263 126.491 121.223 0.009 0.000 2.309 43 L HA 0.547 4.888 4.340 0.000 0.000 0.282 43 L C -0.395 176.484 176.870 0.014 0.000 1.036 43 L CA -0.881 53.968 54.840 0.015 0.000 0.806 43 L CB 1.657 43.713 42.059 -0.006 0.000 1.220 43 L HN 0.445 nan 8.230 nan 0.000 0.429 44 I N 3.036 123.647 120.570 0.069 0.000 2.465 44 I HA 0.339 4.510 4.170 0.000 0.000 0.291 44 I C -0.881 175.343 176.117 0.179 0.000 1.014 44 I CA -0.430 60.923 61.300 0.089 0.000 1.093 44 I CB 1.763 39.820 38.000 0.095 0.000 1.267 44 I HN 0.368 nan 8.210 nan 0.000 0.431 45 F N 5.660 125.589 119.950 -0.036 0.000 2.499 45 F HA 0.654 5.181 4.527 0.000 0.000 0.333 45 F C 0.780 176.594 175.800 0.024 0.000 1.138 45 F CA -0.524 57.472 58.000 -0.007 0.000 0.945 45 F CB 1.465 40.422 39.000 -0.071 0.000 1.181 45 F HN 0.745 nan 8.300 nan 0.000 0.435 46 A N 3.948 126.448 122.820 -0.534 0.000 2.799 46 A HA 0.085 4.405 4.320 0.000 0.000 0.287 46 A C 1.708 179.156 177.584 -0.227 0.000 1.484 46 A CA 1.594 53.336 52.037 -0.492 0.000 0.813 46 A CB -2.112 16.383 19.000 -0.843 0.000 1.009 46 A HN 2.639 nan 8.150 nan 0.000 0.545 47 G N -2.381 106.346 108.800 -0.123 0.000 2.232 47 G HA2 -0.177 3.783 3.960 0.000 0.000 0.226 47 G HA3 -0.177 3.783 3.960 0.000 0.000 0.226 47 G C -0.001 174.879 174.900 -0.033 0.000 0.996 47 G CA 0.467 45.523 45.100 -0.073 0.000 0.626 47 G HN 1.179 nan 8.290 nan 0.000 0.509 48 K N 1.345 121.734 120.400 -0.018 0.000 2.201 48 K HA 0.411 4.731 4.320 0.000 0.000 0.278 48 K C 0.196 176.787 176.600 -0.015 0.000 1.027 48 K CA -0.584 55.712 56.287 0.016 0.000 0.909 48 K CB 1.837 34.382 32.500 0.076 0.000 1.062 48 K HN 0.502 nan 8.250 nan 0.000 0.465 49 Q N 3.250 123.046 119.800 -0.007 0.000 2.332 49 Q HA 0.149 4.489 4.340 0.000 0.000 0.263 49 Q C -0.803 175.152 176.000 -0.076 0.000 0.979 49 Q CA -0.219 55.571 55.803 -0.023 0.000 0.885 49 Q CB 0.527 29.268 28.738 0.006 0.000 1.218 49 Q HN 0.466 nan 8.270 nan 0.000 0.405 50 L N 3.787 124.926 121.223 -0.140 0.000 2.312 50 L HA 0.342 4.682 4.340 0.000 0.000 0.281 50 L C -0.110 176.751 176.870 -0.016 0.000 1.070 50 L CA -0.392 54.290 54.840 -0.263 0.000 0.805 50 L CB 1.266 43.121 42.059 -0.339 0.000 1.174 50 L HN 0.644 nan 8.230 nan 0.000 0.434 51 E N 1.420 121.715 120.200 0.157 0.000 2.227 51 E HA 0.057 4.407 4.350 0.000 0.000 0.282 51 E C -0.269 176.411 176.600 0.135 0.000 1.015 51 E CA -0.569 55.927 56.400 0.161 0.000 0.823 51 E CB 1.413 31.231 29.700 0.196 0.000 1.081 51 E HN 0.491 nan 8.360 nan 0.000 0.396 52 D N 2.327 122.773 120.400 0.076 0.000 2.265 52 D HA -0.105 4.535 4.640 0.000 0.000 0.208 52 D C 1.702 178.035 176.300 0.054 0.000 0.977 52 D CA 0.986 55.019 54.000 0.054 0.000 0.871 52 D CB -0.010 40.810 40.800 0.034 0.000 0.925 52 D HN 0.659 nan 8.370 nan 0.000 0.485 53 G N -0.650 108.185 108.800 0.058 0.000 2.985 53 G HA2 -0.028 3.932 3.960 0.000 0.000 0.209 53 G HA3 -0.028 3.932 3.960 0.000 0.000 0.209 53 G C 0.663 175.586 174.900 0.039 0.000 1.165 53 G CA -0.224 44.900 45.100 0.039 0.000 0.776 53 G HN 0.111 nan 8.290 nan 0.000 0.541 54 R N 0.490 121.036 120.500 0.077 0.000 2.540 54 R HA 0.463 4.803 4.340 0.000 0.000 0.287 54 R C 0.367 176.719 176.300 0.086 0.000 0.980 54 R CA -0.341 55.797 56.100 0.064 0.000 0.966 54 R CB 1.125 31.461 30.300 0.061 0.000 1.106 54 R HN 0.198 nan 8.270 nan 0.000 0.480 55 T N -1.203 113.373 114.554 0.036 0.000 2.816 55 T HA 0.175 4.525 4.350 0.000 0.000 0.282 55 T C 1.594 176.337 174.700 0.072 0.000 0.993 55 T CA -0.698 61.422 62.100 0.033 0.000 0.994 55 T CB 0.608 69.474 68.868 -0.004 0.000 1.025 55 T HN 0.454 nan 8.240 nan 0.000 0.529 56 L N 1.166 122.407 121.223 0.029 0.000 2.131 56 L HA -0.088 4.252 4.340 0.000 0.000 0.210 56 L C 3.089 179.954 176.870 -0.008 0.000 1.092 56 L CA 1.628 56.469 54.840 0.002 0.000 0.759 56 L CB -0.653 41.375 42.059 -0.052 0.000 0.903 56 L HN 0.956 nan 8.230 nan 0.000 0.435 57 S N -1.845 113.845 115.700 -0.017 0.000 2.461 57 S HA -0.127 4.343 4.470 0.000 0.000 0.228 57 S C 1.525 176.103 174.600 -0.036 0.000 1.005 57 S CA 0.692 58.876 58.200 -0.027 0.000 0.942 57 S CB -0.215 62.969 63.200 -0.027 0.000 0.776 57 S HN 0.319 nan 8.310 nan 0.000 0.514 58 D N 1.134 121.500 120.400 -0.057 0.000 2.117 58 D HA -0.040 4.600 4.640 0.000 0.000 0.197 58 D C 1.033 177.204 176.300 -0.215 0.000 0.987 58 D CA 1.185 55.090 54.000 -0.158 0.000 0.829 58 D CB -0.365 40.290 40.800 -0.242 0.000 0.961 58 D HN 0.612 nan 8.370 nan 0.000 0.460 59 Y N -0.142 120.139 120.300 -0.033 0.000 2.490 59 Y HA 0.042 4.592 4.550 0.000 0.000 0.281 59 Y C 0.584 176.457 175.900 -0.045 0.000 1.174 59 Y CA -0.123 57.967 58.100 -0.017 0.000 1.295 59 Y CB -0.029 38.410 38.460 -0.034 0.000 1.062 59 Y HN -0.131 nan 8.280 nan 0.000 0.522 60 N N 0.941 119.665 118.700 0.039 0.000 2.740 60 N HA -0.226 4.515 4.740 0.000 0.000 0.248 60 N C -1.060 174.405 175.510 -0.076 0.000 1.062 60 N CA 0.289 53.343 53.050 0.006 0.000 0.704 60 N CB -1.455 37.065 38.487 0.054 0.000 0.968 60 N HN 0.358 nan 8.380 nan 0.000 0.547 61 I N 0.918 121.372 120.570 -0.194 0.000 2.352 61 I HA 0.139 4.309 4.170 0.000 0.000 0.290 61 I C 1.090 177.104 176.117 -0.172 0.000 1.036 61 I CA -0.228 60.851 61.300 -0.368 0.000 1.336 61 I CB 1.023 38.718 38.000 -0.510 0.000 1.407 61 I HN 0.235 nan 8.210 nan 0.000 0.497 62 Q N 5.329 125.061 119.800 -0.112 0.000 2.699 62 Q HA 0.486 4.826 4.340 0.000 0.000 0.240 62 Q C -0.344 175.634 176.000 -0.037 0.000 1.033 62 Q CA -1.132 54.642 55.803 -0.048 0.000 0.938 62 Q CB 1.099 29.834 28.738 -0.005 0.000 1.312 62 Q HN 0.551 nan 8.270 nan 0.000 0.507 63 R N 0.719 121.210 120.500 -0.015 0.000 2.570 63 R HA 0.005 4.346 4.340 0.000 0.000 0.277 63 R C -0.571 175.752 176.300 0.039 0.000 1.039 63 R CA 0.271 56.364 56.100 -0.012 0.000 1.065 63 R CB 0.092 30.389 30.300 -0.005 0.000 0.964 63 R HN 0.696 nan 8.270 nan 0.000 0.428 64 E N -0.096 120.126 120.200 0.036 0.000 3.286 64 E HA -0.192 4.158 4.350 0.000 0.000 0.292 64 E C -0.759 176.026 176.600 0.308 0.000 0.928 64 E CA 1.033 57.573 56.400 0.233 0.000 0.982 64 E CB -1.121 28.778 29.700 0.330 0.000 1.500 64 E HN 0.779 nan 8.360 nan 0.000 0.441 65 S N 0.822 116.623 115.700 0.169 0.000 2.576 65 S HA 0.206 4.676 4.470 0.000 0.000 0.276 65 S C 0.326 175.071 174.600 0.241 0.000 1.339 65 S CA -0.003 58.320 58.200 0.204 0.000 1.039 65 S CB 1.279 64.553 63.200 0.123 0.000 0.902 65 S HN 0.128 nan 8.310 nan 0.000 0.516 66 T N 4.084 118.786 114.554 0.246 0.000 2.767 66 T HA 0.462 4.812 4.350 0.000 0.000 0.288 66 T C -0.065 174.693 174.700 0.098 0.000 0.963 66 T CA -0.461 61.726 62.100 0.144 0.000 1.019 66 T CB 0.192 69.071 68.868 0.020 0.000 0.923 66 T HN 0.322 nan 8.240 nan 0.000 0.468 67 L N 3.038 124.266 121.223 0.008 0.000 2.334 67 L HA 0.558 4.898 4.340 0.000 0.000 0.270 67 L C 0.192 176.931 176.870 -0.217 0.000 1.018 67 L CA -1.186 53.654 54.840 -0.001 0.000 0.811 67 L CB 1.169 43.248 42.059 0.033 0.000 1.271 67 L HN 0.549 nan 8.230 nan 0.000 0.443 68 H N 1.920 121.033 119.070 0.071 0.000 2.469 68 H HA 0.417 4.973 4.556 0.000 0.000 0.342 68 H C -1.086 174.258 175.328 0.026 0.000 1.115 68 H CA -0.658 55.414 56.048 0.041 0.000 1.204 68 H CB 2.891 32.666 29.762 0.022 0.000 1.492 68 H HN 0.232 nan 8.280 nan 0.000 0.499 69 L N 3.936 125.238 121.223 0.131 0.000 2.319 69 L HA 0.339 4.679 4.340 0.000 0.000 0.281 69 L C -1.194 175.716 176.870 0.067 0.000 1.005 69 L CA -0.568 54.317 54.840 0.075 0.000 0.828 69 L CB 1.032 43.119 42.059 0.047 0.000 1.227 69 L HN 0.284 nan 8.230 nan 0.000 0.415 70 V N 6.318 126.261 119.914 0.049 0.000 2.417 70 V HA 0.433 4.553 4.120 0.000 0.000 0.291 70 V C 0.198 176.306 176.094 0.022 0.000 1.024 70 V CA -0.618 61.701 62.300 0.031 0.000 0.861 70 V CB 1.529 33.365 31.823 0.021 0.000 0.985 70 V HN 0.617 nan 8.190 nan 0.000 0.436 71 L N 4.813 126.048 121.223 0.019 0.000 2.357 71 L HA 0.573 4.913 4.340 0.000 0.000 0.273 71 L C 0.455 177.332 176.870 0.011 0.000 1.080 71 L CA -0.646 54.203 54.840 0.014 0.000 0.803 71 L CB 1.270 43.337 42.059 0.014 0.000 1.174 71 L HN 0.543 nan 8.230 nan 0.000 0.443 72 R N 2.683 123.188 120.500 0.009 0.000 2.369 72 R HA 0.314 4.654 4.340 0.000 0.000 0.310 72 R C 0.476 176.780 176.300 0.007 0.000 1.141 72 R CA -0.120 55.984 56.100 0.008 0.000 1.116 72 R CB 0.527 30.831 30.300 0.007 0.000 1.135 72 R HN 0.634 nan 8.270 nan 0.000 0.529 73 L N 0.820 122.047 121.223 0.006 0.000 2.467 73 L HA 0.279 4.619 4.340 0.000 0.000 0.213 73 L C 0.874 177.746 176.870 0.005 0.000 1.053 73 L CA 0.192 55.035 54.840 0.006 0.000 0.847 73 L CB 0.194 42.256 42.059 0.006 0.000 1.075 73 L HN 0.253 nan 8.230 nan 0.000 0.479 74 R N -0.143 120.360 120.500 0.004 0.000 2.589 74 R HA 0.404 4.744 4.340 0.000 0.000 0.293 74 R C 0.759 177.061 176.300 0.003 0.000 0.963 74 R CA -0.049 56.053 56.100 0.003 0.000 0.905 74 R CB 1.710 32.011 30.300 0.003 0.000 1.144 74 R HN 0.002 nan 8.270 nan 0.000 0.459 75 G N 1.934 110.736 108.800 0.003 0.000 2.813 75 G HA2 0.060 4.020 3.960 0.000 0.000 0.209 75 G HA3 0.060 4.020 3.960 0.000 0.000 0.209 75 G C 0.562 175.463 174.900 0.003 0.000 1.150 75 G CA 0.200 45.302 45.100 0.003 0.000 0.785 75 G HN 0.731 nan 8.290 nan 0.000 0.535 76 G N 0.000 108.801 108.800 0.002 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 45.101 45.100 0.002 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925