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 2wg6_1_G DATA FIRST_RESID 34 DATA SEQUENCE MKQLEDKVEE LLSKNYHLEN EVARLRSAPL LVGVVSDILE DGRVVVKSST DATA SEQUENCE GPKFVVNTSQ YINEEELKPG ARVALNQQTL AIVNVLP 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 34 M HA 0.000 nan 4.480 nan 0.000 0.227 34 M C 0.000 176.300 176.300 0.000 0.000 1.140 34 M CA 0.000 55.300 55.300 0.001 0.000 0.988 34 M CB 0.000 32.600 32.600 0.000 0.000 1.302 35 K N 0.073 120.473 120.400 0.000 0.000 2.244 35 K HA 0.170 4.490 4.320 0.000 0.000 0.200 35 K C 1.296 177.896 176.600 0.001 0.000 1.052 35 K CA 0.962 57.249 56.287 0.000 0.000 0.980 35 K CB 0.114 32.615 32.500 0.000 0.000 0.838 35 K HN 0.412 nan 8.250 nan 0.000 0.481 36 Q N 0.435 120.236 119.800 0.002 0.000 2.515 36 Q HA 0.178 4.518 4.340 0.000 0.000 0.212 36 Q C 1.758 177.760 176.000 0.003 0.000 0.970 36 Q CA 0.654 56.459 55.803 0.003 0.000 0.941 36 Q CB 0.012 28.752 28.738 0.003 0.000 0.998 36 Q HN 0.445 nan 8.270 nan 0.000 0.518 37 L N -0.917 120.307 121.223 0.002 0.000 2.200 37 L HA -0.022 4.318 4.340 0.000 0.000 0.200 37 L C 1.925 178.796 176.870 0.002 0.000 1.072 37 L CA 0.551 55.392 54.840 0.003 0.000 0.787 37 L CB -0.248 41.812 42.059 0.002 0.000 0.957 37 L HN 0.133 nan 8.230 nan 0.000 0.459 38 E N 0.519 120.719 120.200 0.001 0.000 2.160 38 E HA -0.236 4.114 4.350 0.000 0.000 0.195 38 E C 1.525 178.126 176.600 0.001 0.000 0.991 38 E CA 1.472 57.872 56.400 0.000 0.000 0.810 38 E CB 0.087 29.786 29.700 -0.001 0.000 0.742 38 E HN 0.400 nan 8.360 nan 0.000 0.466 39 D N -0.053 120.349 120.400 0.003 0.000 2.091 39 D HA -0.108 4.533 4.640 0.000 0.000 0.199 39 D C 1.761 178.065 176.300 0.007 0.000 0.980 39 D CA 0.887 54.889 54.000 0.004 0.000 0.831 39 D CB -0.080 40.723 40.800 0.004 0.000 0.987 39 D HN -0.124 nan 8.370 nan 0.000 0.460 40 K N 0.593 120.997 120.400 0.007 0.000 2.015 40 K HA -0.134 4.186 4.320 0.000 0.000 0.216 40 K C 1.962 178.568 176.600 0.009 0.000 1.052 40 K CA 0.924 57.216 56.287 0.009 0.000 0.937 40 K CB -0.808 31.696 32.500 0.007 0.000 0.719 40 K HN -0.034 nan 8.250 nan 0.000 0.446 41 V N 1.419 121.337 119.914 0.007 0.000 2.453 41 V HA -0.254 3.866 4.120 0.000 0.000 0.252 41 V C 2.334 178.432 176.094 0.006 0.000 1.068 41 V CA 1.982 64.285 62.300 0.006 0.000 1.070 41 V CB -0.501 31.323 31.823 0.003 0.000 0.664 41 V HN 0.363 nan 8.190 nan 0.000 0.461 42 E N 0.282 120.485 120.200 0.005 0.000 2.028 42 E HA -0.179 4.171 4.350 0.000 0.000 0.190 42 E C 2.307 178.914 176.600 0.011 0.000 0.984 42 E CA 1.530 57.932 56.400 0.003 0.000 0.800 42 E CB -0.240 29.461 29.700 0.001 0.000 0.758 42 E HN 0.920 nan 8.360 nan 0.000 0.448 43 E N 0.849 121.060 120.200 0.018 0.000 2.051 43 E HA -0.158 4.192 4.350 0.000 0.000 0.192 43 E C 2.453 179.076 176.600 0.038 0.000 0.991 43 E CA 0.935 57.353 56.400 0.031 0.000 0.799 43 E CB -0.707 29.011 29.700 0.030 0.000 0.748 43 E HN 0.123 nan 8.360 nan 0.000 0.449 44 L N 0.913 122.154 121.223 0.029 0.000 1.997 44 L HA -0.245 4.095 4.340 0.000 0.000 0.216 44 L C 2.846 179.736 176.870 0.033 0.000 1.074 44 L CA 1.366 56.224 54.840 0.030 0.000 0.763 44 L CB -0.649 41.423 42.059 0.021 0.000 0.890 44 L HN 0.205 nan 8.230 nan 0.000 0.434 45 L N -0.310 120.927 121.223 0.023 0.000 2.089 45 L HA -0.274 4.066 4.340 0.000 0.000 0.213 45 L C 2.818 179.708 176.870 0.033 0.000 1.079 45 L CA 1.846 56.698 54.840 0.021 0.000 0.758 45 L CB -0.479 41.580 42.059 0.001 0.000 0.891 45 L HN 0.510 nan 8.230 nan 0.000 0.433 46 S N -1.292 114.427 115.700 0.031 0.000 2.427 46 S HA -0.086 4.384 4.470 0.000 0.000 0.224 46 S C 1.920 176.580 174.600 0.100 0.000 1.047 46 S CA 0.105 58.324 58.200 0.030 0.000 0.953 46 S CB -0.025 63.188 63.200 0.022 0.000 0.824 46 S HN 0.256 nan 8.310 nan 0.000 0.502 47 K N 1.550 122.023 120.400 0.122 0.000 2.044 47 K HA -0.085 4.235 4.320 0.000 0.000 0.210 47 K C 2.014 178.678 176.600 0.107 0.000 1.049 47 K CA 1.805 58.178 56.287 0.145 0.000 0.927 47 K CB -0.345 32.210 32.500 0.091 0.000 0.713 47 K HN 0.341 nan 8.250 nan 0.000 0.443 48 N N 0.389 119.130 118.700 0.069 0.000 2.069 48 N HA -0.226 4.514 4.740 0.000 0.000 0.191 48 N C 1.616 177.144 175.510 0.030 0.000 1.031 48 N CA 1.328 54.404 53.050 0.043 0.000 0.852 48 N CB -0.704 37.803 38.487 0.035 0.000 1.018 48 N HN 0.281 nan 8.380 nan 0.000 0.423 49 Y N 1.044 121.294 120.300 -0.083 0.000 2.114 49 Y HA -0.280 4.270 4.550 -0.000 0.000 0.282 49 Y C 2.237 178.053 175.900 -0.139 0.000 1.165 49 Y CA 2.032 60.043 58.100 -0.148 0.000 1.148 49 Y CB -0.597 37.720 38.460 -0.238 0.000 0.972 49 Y HN 0.284 nan 8.280 nan 0.000 0.504 50 H N -0.590 118.479 119.070 -0.002 0.000 2.357 50 H HA -0.113 4.443 4.556 0.000 0.000 0.301 50 H C 2.224 177.479 175.328 -0.121 0.000 1.082 50 H CA 1.587 57.581 56.048 -0.089 0.000 1.342 50 H CB -0.171 29.614 29.762 0.039 0.000 1.389 50 H HN 0.317 nan 8.280 nan 0.000 0.511 51 L N 0.491 121.745 121.223 0.051 0.000 1.989 51 L HA -0.213 4.128 4.340 0.000 0.000 0.211 51 L C 2.274 179.110 176.870 -0.057 0.000 1.071 51 L CA 1.519 56.359 54.840 0.001 0.000 0.749 51 L CB -0.379 41.686 42.059 0.009 0.000 0.890 51 L HN 0.341 nan 8.230 nan 0.000 0.431 52 E N -0.157 119.984 120.200 -0.099 0.000 2.171 52 E HA -0.282 4.068 4.350 0.000 0.000 0.197 52 E C 1.853 178.353 176.600 -0.167 0.000 0.997 52 E CA 1.638 57.961 56.400 -0.128 0.000 0.810 52 E CB -0.167 29.444 29.700 -0.150 0.000 0.738 52 E HN 0.409 nan 8.360 nan 0.000 0.467 53 N N 0.200 118.755 118.700 -0.242 0.000 2.216 53 N HA -0.162 4.578 4.740 0.000 0.000 0.183 53 N C 1.664 177.111 175.510 -0.105 0.000 1.017 53 N CA 0.933 53.851 53.050 -0.219 0.000 0.861 53 N CB 0.129 38.434 38.487 -0.304 0.000 0.986 53 N HN -0.013 nan 8.380 nan 0.000 0.428 54 E N -0.152 120.006 120.200 -0.070 0.000 2.110 54 E HA -0.099 4.251 4.350 0.000 0.000 0.193 54 E C 1.714 178.288 176.600 -0.043 0.000 0.988 54 E CA 0.887 57.262 56.400 -0.042 0.000 0.804 54 E CB -0.247 29.438 29.700 -0.026 0.000 0.745 54 E HN 0.159 nan 8.360 nan 0.000 0.458 55 V N 0.642 120.526 119.914 -0.049 0.000 2.295 55 V HA -0.255 3.865 4.120 0.000 0.000 0.246 55 V C 2.358 178.425 176.094 -0.045 0.000 1.049 55 V CA 1.827 64.101 62.300 -0.042 0.000 1.024 55 V CB -0.985 30.813 31.823 -0.041 0.000 0.648 55 V HN 0.452 nan 8.190 nan 0.000 0.447 56 A N 0.018 122.803 122.820 -0.058 0.000 1.908 56 A HA -0.253 4.067 4.320 0.000 0.000 0.218 56 A C 2.352 179.909 177.584 -0.045 0.000 1.181 56 A CA 2.026 54.031 52.037 -0.053 0.000 0.627 56 A CB -0.505 18.456 19.000 -0.064 0.000 0.818 56 A HN 0.525 nan 8.150 nan 0.000 0.445 57 R N -0.579 119.894 120.500 -0.045 0.000 2.081 57 R HA -0.017 4.323 4.340 0.000 0.000 0.235 57 R C 1.931 178.213 176.300 -0.030 0.000 1.131 57 R CA 1.553 57.632 56.100 -0.035 0.000 0.960 57 R CB -0.441 29.840 30.300 -0.032 0.000 0.856 57 R HN 0.511 nan 8.270 nan 0.000 0.436 58 L N -0.163 121.043 121.223 -0.029 0.000 2.313 58 L HA -0.011 4.329 4.340 0.000 0.000 0.214 58 L C 2.212 179.067 176.870 -0.024 0.000 1.119 58 L CA 0.815 55.641 54.840 -0.024 0.000 0.809 58 L CB -0.155 41.891 42.059 -0.022 0.000 0.933 58 L HN 0.119 nan 8.230 nan 0.000 0.449 59 R N -0.020 120.464 120.500 -0.028 0.000 2.246 59 R HA 0.045 4.385 4.340 0.000 0.000 0.199 59 R C 1.053 177.336 176.300 -0.029 0.000 0.984 59 R CA 0.165 56.249 56.100 -0.027 0.000 1.015 59 R CB 0.160 30.444 30.300 -0.027 0.000 0.930 59 R HN 0.323 nan 8.270 nan 0.000 0.475 60 S N 0.802 116.483 115.700 -0.032 0.000 2.562 60 S HA 0.355 4.825 4.470 0.000 0.000 0.281 60 S C 0.288 174.867 174.600 -0.034 0.000 1.333 60 S CA -0.710 57.469 58.200 -0.036 0.000 1.052 60 S CB 1.505 64.682 63.200 -0.039 0.000 0.884 60 S HN 0.216 nan 8.310 nan 0.000 0.506 61 A N 4.005 126.802 122.820 -0.038 0.000 2.407 61 A HA 0.616 4.936 4.320 0.000 0.000 0.248 61 A C -1.391 176.171 177.584 -0.037 0.000 1.082 61 A CA -1.180 50.835 52.037 -0.037 0.000 0.785 61 A CB -0.777 18.199 19.000 -0.041 0.000 1.020 61 A HN 0.843 nan 8.150 nan 0.000 0.489 62 P HA 0.603 nan 4.420 nan 0.000 0.282 62 P C -1.050 176.230 177.300 -0.033 0.000 1.287 62 P CA -0.436 62.646 63.100 -0.029 0.000 0.792 62 P CB 0.660 32.346 31.700 -0.023 0.000 1.163 63 L N -0.115 121.090 121.223 -0.029 0.000 2.381 63 L HA 0.411 4.751 4.340 0.000 0.000 0.268 63 L C -0.324 176.533 176.870 -0.022 0.000 0.997 63 L CA -1.269 53.554 54.840 -0.029 0.000 0.818 63 L CB 1.913 43.956 42.059 -0.026 0.000 1.310 63 L HN 0.204 nan 8.230 nan 0.000 0.416 64 L N 3.111 124.318 121.223 -0.026 0.000 2.292 64 L HA 0.464 4.804 4.340 0.000 0.000 0.284 64 L C -0.345 176.523 176.870 -0.005 0.000 1.065 64 L CA -0.089 54.741 54.840 -0.017 0.000 0.806 64 L CB 1.688 43.727 42.059 -0.034 0.000 1.175 64 L HN 0.232 nan 8.230 nan 0.000 0.431 65 V N 5.057 124.975 119.914 0.007 0.000 2.498 65 V HA 0.813 4.933 4.120 0.000 0.000 0.279 65 V C 0.688 176.798 176.094 0.028 0.000 1.048 65 V CA 0.146 62.455 62.300 0.015 0.000 0.967 65 V CB 0.742 32.573 31.823 0.014 0.000 0.988 65 V HN 0.978 nan 8.190 nan 0.000 0.473 66 G N 2.993 111.812 108.800 0.032 0.000 2.766 66 G HA2 0.674 4.634 3.960 0.000 0.000 0.288 66 G HA3 0.674 4.634 3.960 0.000 0.000 0.288 66 G C -1.744 173.178 174.900 0.038 0.000 1.408 66 G CA -0.557 44.571 45.100 0.047 0.000 0.852 66 G HN 0.516 nan 8.290 nan 0.000 0.487 67 V N 0.326 120.265 119.914 0.041 0.000 2.540 67 V HA 0.401 4.521 4.120 0.000 0.000 0.302 67 V C 0.189 176.304 176.094 0.035 0.000 1.035 67 V CA -0.723 61.596 62.300 0.032 0.000 0.873 67 V CB 1.633 33.471 31.823 0.025 0.000 0.992 67 V HN 0.599 nan 8.190 nan 0.000 0.428 68 V N 3.870 123.801 119.914 0.029 0.000 2.585 68 V HA 0.097 4.218 4.120 0.000 0.000 0.296 68 V C 1.346 177.454 176.094 0.024 0.000 1.035 68 V CA 1.235 63.553 62.300 0.029 0.000 1.084 68 V CB 1.260 33.098 31.823 0.024 0.000 0.953 68 V HN 1.100 nan 8.190 nan 0.000 0.483 69 S N 2.751 118.466 115.700 0.025 0.000 2.438 69 S HA 0.110 4.580 4.470 0.000 0.000 0.220 69 S C 0.365 174.973 174.600 0.014 0.000 1.045 69 S CA 0.606 58.816 58.200 0.017 0.000 0.940 69 S CB 0.239 63.448 63.200 0.016 0.000 0.863 69 S HN 0.964 nan 8.310 nan 0.000 0.539 70 D N 0.139 120.549 120.400 0.016 0.000 2.609 70 D HA 0.296 4.936 4.640 0.000 0.000 0.239 70 D C -1.076 175.233 176.300 0.015 0.000 1.229 70 D CA -0.644 53.364 54.000 0.013 0.000 0.808 70 D CB 0.829 41.635 40.800 0.009 0.000 1.448 70 D HN 0.197 nan 8.370 nan 0.000 0.433 71 I N 0.688 121.266 120.570 0.012 0.000 2.428 71 I HA 0.362 4.532 4.170 0.000 0.000 0.296 71 I C 0.345 176.469 176.117 0.011 0.000 0.985 71 I CA -0.678 60.629 61.300 0.012 0.000 1.260 71 I CB 1.228 39.233 38.000 0.010 0.000 1.389 71 I HN 0.320 nan 8.210 nan 0.000 0.484 72 L N 4.394 125.624 121.223 0.011 0.000 2.334 72 L HA 0.287 4.627 4.340 0.000 0.000 0.275 72 L C 1.651 178.525 176.870 0.007 0.000 1.036 72 L CA -0.559 54.287 54.840 0.010 0.000 0.807 72 L CB 1.466 43.533 42.059 0.012 0.000 1.231 72 L HN 0.675 nan 8.230 nan 0.000 0.438 73 E N 0.893 121.096 120.200 0.006 0.000 2.114 73 E HA -0.304 4.046 4.350 0.000 0.000 0.199 73 E C 0.813 177.415 176.600 0.004 0.000 1.008 73 E CA 1.915 58.318 56.400 0.004 0.000 0.810 73 E CB -0.260 29.442 29.700 0.003 0.000 0.739 73 E HN 0.829 nan 8.360 nan 0.000 0.456 74 D N 0.336 120.739 120.400 0.005 0.000 2.392 74 D HA -0.033 4.607 4.640 0.000 0.000 0.228 74 D C 1.346 177.649 176.300 0.004 0.000 1.003 74 D CA 0.979 54.981 54.000 0.004 0.000 0.917 74 D CB -0.162 40.642 40.800 0.006 0.000 0.890 74 D HN 0.506 nan 8.370 nan 0.000 0.532 75 G N 0.099 108.902 108.800 0.005 0.000 2.136 75 G HA2 -0.314 3.646 3.960 0.000 0.000 0.242 75 G HA3 -0.314 3.646 3.960 0.000 0.000 0.242 75 G C 0.145 175.050 174.900 0.007 0.000 0.989 75 G CA 0.020 45.123 45.100 0.004 0.000 0.682 75 G HN 0.500 nan 8.290 nan 0.000 0.522 76 R N -1.046 119.461 120.500 0.011 0.000 2.596 76 R HA 0.706 5.047 4.340 0.000 0.000 0.267 76 R C -0.271 176.042 176.300 0.022 0.000 1.026 76 R CA -0.693 55.417 56.100 0.017 0.000 1.087 76 R CB 1.865 32.177 30.300 0.021 0.000 1.132 76 R HN 0.112 nan 8.270 nan 0.000 0.531 77 V N 1.726 121.658 119.914 0.029 0.000 2.540 77 V HA 0.260 4.380 4.120 0.000 0.000 0.302 77 V C -0.219 175.903 176.094 0.047 0.000 1.035 77 V CA -0.972 61.347 62.300 0.032 0.000 0.873 77 V CB 1.972 33.814 31.823 0.031 0.000 0.992 77 V HN 0.434 nan 8.190 nan 0.000 0.428 78 V N 5.247 125.186 119.914 0.042 0.000 2.488 78 V HA 0.386 4.506 4.120 0.000 0.000 0.277 78 V C 0.004 176.133 176.094 0.059 0.000 1.046 78 V CA -0.135 62.196 62.300 0.051 0.000 0.986 78 V CB 1.450 33.291 31.823 0.030 0.000 0.989 78 V HN 0.625 nan 8.190 nan 0.000 0.475 79 V N 4.868 124.838 119.914 0.094 0.000 2.604 79 V HA 0.436 4.556 4.120 0.000 0.000 0.305 79 V C -0.138 176.026 176.094 0.116 0.000 1.043 79 V CA -1.118 61.243 62.300 0.101 0.000 0.888 79 V CB 2.120 34.014 31.823 0.120 0.000 0.995 79 V HN 0.882 nan 8.190 nan 0.000 0.429 80 K N 3.797 124.244 120.400 0.078 0.000 2.263 80 K HA 0.412 4.732 4.320 0.000 0.000 0.282 80 K C 0.310 176.968 176.600 0.097 0.000 1.089 80 K CA -0.016 56.308 56.287 0.061 0.000 0.907 80 K CB 0.639 33.156 32.500 0.028 0.000 1.148 80 K HN 0.830 nan 8.250 nan 0.000 0.470 81 S N 2.428 118.228 115.700 0.165 0.000 2.585 81 S HA 0.032 4.503 4.470 0.000 0.000 0.273 81 S C 1.060 175.720 174.600 0.100 0.000 1.339 81 S CA -0.036 58.264 58.200 0.168 0.000 1.028 81 S CB 1.290 64.662 63.200 0.287 0.000 0.906 81 S HN 0.708 nan 8.310 nan 0.000 0.528 82 S N 0.702 116.446 115.700 0.072 0.000 2.469 82 S HA -0.136 4.334 4.470 0.000 0.000 0.238 82 S C 1.728 176.361 174.600 0.054 0.000 0.998 82 S CA 1.050 59.280 58.200 0.050 0.000 0.957 82 S CB -1.573 61.648 63.200 0.035 0.000 0.764 82 S HN 1.043 nan 8.310 nan 0.000 0.514 83 T N -2.507 112.095 114.554 0.080 0.000 3.051 83 T HA 0.419 4.769 4.350 0.000 0.000 0.269 83 T C 1.630 176.371 174.700 0.068 0.000 1.127 83 T CA 1.118 63.266 62.100 0.080 0.000 1.107 83 T CB -0.443 68.491 68.868 0.110 0.000 0.898 83 T HN 0.978 nan 8.240 nan 0.000 0.517 84 G N 1.413 110.248 108.800 0.059 0.000 2.981 84 G HA2 -0.078 3.882 3.960 0.000 0.000 0.199 84 G HA3 -0.078 3.882 3.960 0.000 0.000 0.199 84 G C -2.454 172.433 174.900 -0.023 0.000 1.586 84 G CA -0.340 44.772 45.100 0.018 0.000 1.162 84 G HN 0.643 nan 8.290 nan 0.000 0.538 85 P HA 0.492 nan 4.420 nan 0.000 0.274 85 P C -0.622 176.469 177.300 -0.348 0.000 1.256 85 P CA 0.016 62.957 63.100 -0.265 0.000 0.795 85 P CB 0.603 32.028 31.700 -0.460 0.000 1.038 86 K N 0.650 120.797 120.400 -0.421 0.000 2.159 86 K HA 0.581 4.901 4.320 0.000 0.000 0.266 86 K C -0.762 175.549 176.600 -0.483 0.000 0.975 86 K CA -0.278 55.839 56.287 -0.284 0.000 0.865 86 K CB 0.773 33.192 32.500 -0.135 0.000 1.087 86 K HN 0.319 nan 8.250 nan 0.000 0.446 87 F N 0.474 120.427 119.950 0.004 0.000 2.563 87 F HA 0.327 4.854 4.527 0.000 0.000 0.316 87 F C -0.236 175.567 175.800 0.005 0.000 1.076 87 F CA -1.137 56.865 58.000 0.005 0.000 0.921 87 F CB 1.643 40.646 39.000 0.006 0.000 1.209 87 F HN 0.043 nan 8.300 nan 0.000 0.462 88 V N 4.052 124.087 119.914 0.203 0.000 2.364 88 V HA 0.539 4.659 4.120 0.000 0.000 0.272 88 V C -0.339 175.824 176.094 0.114 0.000 1.036 88 V CA -0.544 61.827 62.300 0.118 0.000 0.880 88 V CB 1.037 32.904 31.823 0.073 0.000 0.991 88 V HN 0.610 nan 8.190 nan 0.000 0.460 89 V N 3.121 123.086 119.914 0.085 0.000 3.046 89 V HA 0.716 4.836 4.120 0.000 0.000 0.316 89 V C -0.144 175.968 176.094 0.031 0.000 1.104 89 V CA -1.069 61.261 62.300 0.049 0.000 1.006 89 V CB 2.311 34.154 31.823 0.033 0.000 1.058 89 V HN 0.637 nan 8.190 nan 0.000 0.440 90 N N 1.696 120.407 118.700 0.018 0.000 2.483 90 N HA 0.429 5.169 4.740 0.000 0.000 0.269 90 N C 0.248 175.766 175.510 0.013 0.000 1.209 90 N CA 0.334 53.392 53.050 0.013 0.000 0.969 90 N CB 1.510 40.002 38.487 0.008 0.000 1.173 90 N HN 1.097 nan 8.380 nan 0.000 0.475 91 T N -2.264 112.294 114.554 0.007 0.000 2.849 91 T HA 0.676 5.027 4.350 0.000 0.000 0.276 91 T C 0.385 175.083 174.700 -0.004 0.000 0.971 91 T CA -0.683 61.420 62.100 0.005 0.000 0.949 91 T CB 0.885 69.752 68.868 -0.002 0.000 1.093 91 T HN 0.530 nan 8.240 nan 0.000 0.545 92 S N -0.813 114.878 115.700 -0.015 0.000 2.625 92 S HA 0.269 4.739 4.470 0.000 0.000 0.271 92 S C 0.740 175.252 174.600 -0.146 0.000 1.161 92 S CA -0.425 57.733 58.200 -0.069 0.000 0.820 92 S CB 1.468 64.675 63.200 0.012 0.000 1.137 92 S HN 0.990 nan 8.310 nan 0.000 0.470 93 Q N -0.159 119.436 119.800 -0.342 0.000 2.369 93 Q HA -0.039 4.301 4.340 0.000 0.000 0.206 93 Q C 0.553 176.362 176.000 -0.319 0.000 0.963 93 Q CA 1.338 56.928 55.803 -0.355 0.000 0.894 93 Q CB -0.817 27.665 28.738 -0.426 0.000 0.965 93 Q HN 0.790 nan 8.270 nan 0.000 0.475 94 Y N 0.759 121.057 120.300 -0.003 0.000 2.616 94 Y HA 0.080 4.630 4.550 -0.000 0.000 0.296 94 Y C 1.617 177.516 175.900 -0.002 0.000 1.154 94 Y CA 0.075 58.173 58.100 -0.003 0.000 1.325 94 Y CB -0.233 38.224 38.460 -0.005 0.000 1.007 94 Y HN 0.125 nan 8.280 nan 0.000 0.542 95 I N -0.485 120.133 120.570 0.079 0.000 2.756 95 I HA -0.296 3.874 4.170 0.000 0.000 0.262 95 I C 0.926 177.062 176.117 0.032 0.000 1.225 95 I CA 0.534 61.863 61.300 0.049 0.000 1.472 95 I CB -0.435 37.578 38.000 0.022 0.000 1.094 95 I HN 0.299 nan 8.210 nan 0.000 0.454 96 N N 1.250 119.960 118.700 0.017 0.000 1.241 96 N HA -0.333 4.407 4.740 0.000 0.000 0.135 96 N C 0.859 176.369 175.510 -0.000 0.000 0.723 96 N CA 2.212 55.266 53.050 0.007 0.000 0.950 96 N CB -0.818 37.685 38.487 0.026 0.000 1.215 96 N HN 0.418 nan 8.380 nan 0.000 0.520 97 E N 1.257 121.461 120.200 0.006 0.000 2.472 97 E HA 0.098 4.448 4.350 0.000 0.000 0.196 97 E C -0.169 176.433 176.600 0.005 0.000 1.033 97 E CA -0.155 56.246 56.400 0.002 0.000 0.886 97 E CB 0.236 29.938 29.700 0.003 0.000 0.944 97 E HN 0.316 nan 8.360 nan 0.000 0.492 98 E N 2.507 122.713 120.200 0.009 0.000 2.437 98 E HA -0.049 4.301 4.350 0.000 0.000 0.263 98 E C 0.000 176.605 176.600 0.008 0.000 1.030 98 E CA 0.529 56.935 56.400 0.010 0.000 0.934 98 E CB 0.524 30.233 29.700 0.015 0.000 0.943 98 E HN 0.302 nan 8.360 nan 0.000 0.444 99 E N 1.851 122.055 120.200 0.008 0.000 2.191 99 E HA 0.459 4.809 4.350 0.000 0.000 0.274 99 E C -0.540 176.065 176.600 0.009 0.000 0.948 99 E CA -0.698 55.706 56.400 0.007 0.000 0.802 99 E CB 0.969 30.672 29.700 0.005 0.000 1.137 99 E HN 0.226 nan 8.360 nan 0.000 0.397 100 L N 3.251 124.480 121.223 0.009 0.000 2.276 100 L HA 0.426 4.766 4.340 0.000 0.000 0.286 100 L C -0.027 176.849 176.870 0.010 0.000 1.061 100 L CA -0.429 54.418 54.840 0.011 0.000 0.807 100 L CB 0.453 42.519 42.059 0.012 0.000 1.177 100 L HN 0.679 nan 8.230 nan 0.000 0.429 101 K N 2.622 123.029 120.400 0.011 0.000 2.512 101 K HA 0.660 4.980 4.320 0.000 0.000 0.263 101 K C -2.960 173.647 176.600 0.011 0.000 0.966 101 K CA -2.270 54.023 56.287 0.010 0.000 0.851 101 K CB 1.272 33.777 32.500 0.008 0.000 1.395 101 K HN 0.048 nan 8.250 nan 0.000 0.440 102 P HA -0.036 nan 4.420 nan 0.000 0.264 102 P C 0.622 177.929 177.300 0.011 0.000 1.183 102 P CA 1.557 64.664 63.100 0.011 0.000 0.763 102 P CB 0.420 32.125 31.700 0.009 0.000 0.807 103 G N 1.592 110.399 108.800 0.012 0.000 2.217 103 G HA2 -0.208 3.753 3.960 0.000 0.000 0.246 103 G HA3 -0.208 3.753 3.960 0.000 0.000 0.246 103 G C 0.432 175.340 174.900 0.013 0.000 0.990 103 G CA -0.014 45.093 45.100 0.012 0.000 0.627 103 G HN 0.855 nan 8.290 nan 0.000 0.522 104 A N 0.533 123.362 122.820 0.014 0.000 2.488 104 A HA 0.612 4.932 4.320 0.000 0.000 0.249 104 A C 0.720 178.314 177.584 0.017 0.000 1.083 104 A CA 0.774 52.820 52.037 0.015 0.000 0.768 104 A CB 0.153 19.162 19.000 0.015 0.000 1.017 104 A HN 0.769 nan 8.150 nan 0.000 0.496 105 R N 1.958 122.468 120.500 0.016 0.000 2.308 105 R HA 0.481 4.821 4.340 0.000 0.000 0.305 105 R C -0.378 175.933 176.300 0.018 0.000 1.053 105 R CA -0.139 55.972 56.100 0.017 0.000 0.957 105 R CB 0.535 30.844 30.300 0.015 0.000 1.022 105 R HN 0.754 nan 8.270 nan 0.000 0.461 106 V N 0.537 120.464 119.914 0.021 0.000 3.074 106 V HA 0.925 5.045 4.120 0.000 0.000 0.314 106 V C -0.846 175.258 176.094 0.017 0.000 1.117 106 V CA -1.103 61.209 62.300 0.021 0.000 1.014 106 V CB 1.869 33.706 31.823 0.024 0.000 1.057 106 V HN 0.852 nan 8.190 nan 0.000 0.438 107 A N 2.771 125.600 122.820 0.015 0.000 2.318 107 A HA 0.895 5.215 4.320 0.000 0.000 0.317 107 A C -0.821 176.765 177.584 0.003 0.000 1.159 107 A CA -0.670 51.371 52.037 0.007 0.000 0.799 107 A CB 0.857 19.860 19.000 0.005 0.000 1.194 107 A HN 0.954 nan 8.150 nan 0.000 0.479 108 L N 2.510 123.727 121.223 -0.011 0.000 2.346 108 L HA 0.414 4.754 4.340 0.000 0.000 0.276 108 L C 0.525 177.372 176.870 -0.039 0.000 1.006 108 L CA -0.985 53.839 54.840 -0.026 0.000 0.817 108 L CB 1.579 43.607 42.059 -0.051 0.000 1.272 108 L HN 0.819 nan 8.230 nan 0.000 0.421 109 N N 2.185 120.863 118.700 -0.036 0.000 2.412 109 N HA -0.083 4.657 4.740 0.000 0.000 0.254 109 N C 0.548 176.017 175.510 -0.068 0.000 1.232 109 N CA 0.458 53.482 53.050 -0.045 0.000 0.880 109 N CB 1.298 39.768 38.487 -0.028 0.000 1.076 109 N HN 0.757 nan 8.380 nan 0.000 0.458 110 Q N 1.852 121.614 119.800 -0.063 0.000 2.119 110 Q HA -0.137 4.203 4.340 0.000 0.000 0.201 110 Q C 1.059 177.011 176.000 -0.081 0.000 0.972 110 Q CA 1.133 56.894 55.803 -0.071 0.000 0.847 110 Q CB 0.250 28.957 28.738 -0.051 0.000 0.903 110 Q HN 0.629 nan 8.270 nan 0.000 0.433 111 Q N -0.769 118.993 119.800 -0.064 0.000 2.096 111 Q HA -0.062 4.278 4.340 0.000 0.000 0.197 111 Q C 2.045 178.002 176.000 -0.072 0.000 0.964 111 Q CA 1.949 57.717 55.803 -0.058 0.000 0.838 111 Q CB -0.143 28.573 28.738 -0.038 0.000 0.906 111 Q HN 0.535 nan 8.270 nan 0.000 0.444 112 T N -2.865 111.648 114.554 -0.068 0.000 3.014 112 T HA 0.236 4.586 4.350 0.000 0.000 0.250 112 T C 1.161 175.799 174.700 -0.103 0.000 1.060 112 T CA 0.026 62.088 62.100 -0.063 0.000 1.040 112 T CB 0.221 69.072 68.868 -0.028 0.000 0.971 112 T HN 0.233 nan 8.240 nan 0.000 0.497 113 L N -0.575 120.566 121.223 -0.137 0.000 4.813 113 L HA -0.201 4.139 4.340 0.000 0.000 0.434 113 L C 0.954 177.770 176.870 -0.090 0.000 1.106 113 L CA 0.086 54.816 54.840 -0.183 0.000 0.991 113 L CB -2.519 39.316 42.059 -0.373 0.000 2.005 113 L HN 0.592 nan 8.230 nan 0.000 0.817 114 A N 0.662 123.457 122.820 -0.042 0.000 2.540 114 A HA 0.399 4.720 4.320 0.000 0.000 0.239 114 A C 0.468 178.060 177.584 0.012 0.000 1.061 114 A CA -0.025 52.010 52.037 -0.002 0.000 0.758 114 A CB 0.021 19.035 19.000 0.024 0.000 0.991 114 A HN 0.284 nan 8.150 nan 0.000 0.502 115 I N 2.993 123.577 120.570 0.022 0.000 2.581 115 I HA 0.064 4.234 4.170 0.000 0.000 0.285 115 I C 1.315 177.469 176.117 0.061 0.000 1.129 115 I CA 0.099 61.418 61.300 0.032 0.000 1.397 115 I CB 0.748 38.765 38.000 0.029 0.000 1.399 115 I HN 0.600 nan 8.210 nan 0.000 0.537 116 V N 1.821 121.776 119.914 0.067 0.000 3.621 116 V HA 0.358 4.478 4.120 0.000 0.000 0.263 116 V C 0.477 176.632 176.094 0.101 0.000 1.272 116 V CA 0.280 62.652 62.300 0.120 0.000 1.080 116 V CB -0.514 31.360 31.823 0.084 0.000 0.816 116 V HN 0.840 nan 8.190 nan 0.000 0.451 117 N N -0.796 117.939 118.700 0.057 0.000 2.367 117 N HA 0.602 5.342 4.740 0.000 0.000 0.278 117 N C -1.548 173.981 175.510 0.032 0.000 1.117 117 N CA -0.597 52.480 53.050 0.045 0.000 0.867 117 N CB 2.926 41.432 38.487 0.031 0.000 1.649 117 N HN 0.027 nan 8.380 nan 0.000 0.479 118 V N 2.201 122.132 119.914 0.028 0.000 2.567 118 V HA 0.427 4.547 4.120 0.000 0.000 0.289 118 V C 0.028 176.133 176.094 0.019 0.000 1.049 118 V CA -0.402 61.910 62.300 0.022 0.000 0.969 118 V CB 1.013 32.847 31.823 0.019 0.000 0.995 118 V HN 0.436 nan 8.190 nan 0.000 0.471 119 L N 5.673 126.906 121.223 0.016 0.000 2.322 119 L HA 0.577 4.917 4.340 0.000 0.000 0.269 119 L C -1.820 175.057 176.870 0.012 0.000 1.012 119 L CA -1.725 53.123 54.840 0.013 0.000 0.815 119 L CB 1.875 43.941 42.059 0.012 0.000 1.295 119 L HN 0.497 nan 8.230 nan 0.000 0.438 120 P HA 0.000 nan 4.420 nan 0.000 0.216 120 P CA 0.000 63.105 63.100 0.009 0.000 0.800 120 P CB 0.000 31.705 31.700 0.008 0.000 0.726