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 2wul_1_B DATA FIRST_RESID 41 DATA SEQUENCE SAEQLDALVK KDKVVVFLKG TPEQPQCGFS NAVVQILRLH GVRDYAAYNV DATA SEQUENCE LDDPELRQGI KDYSNWPTIP QVYLNGEFVG GCDILLQMHQ NGDLVEELKK DATA SEQUENCE LGIHSALLD 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 41 S HA 0.000 nan 4.470 nan 0.000 0.327 41 S C 0.000 174.566 174.600 -0.057 0.000 1.055 41 S CA 0.000 58.172 58.200 -0.047 0.000 1.107 41 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 42 A N 3.280 126.100 122.820 0.000 0.000 1.877 42 A HA -0.026 4.295 4.320 0.001 0.000 0.216 42 A C 1.781 179.374 177.584 0.015 0.000 1.186 42 A CA 1.730 53.810 52.037 0.071 0.000 0.620 42 A CB -0.669 18.407 19.000 0.127 0.000 0.822 42 A HN 0.823 nan 8.150 nan 0.000 0.443 43 E N -0.524 119.676 120.200 -0.001 0.000 2.110 43 E HA -0.213 4.138 4.350 0.001 0.000 0.193 43 E C 2.094 178.655 176.600 -0.066 0.000 0.988 43 E CA 1.445 57.837 56.400 -0.013 0.000 0.804 43 E CB -0.334 29.363 29.700 -0.005 0.000 0.745 43 E HN 0.816 nan 8.360 nan 0.000 0.458 44 Q N 0.126 119.871 119.800 -0.092 0.000 2.083 44 Q HA 0.002 4.343 4.340 0.001 0.000 0.198 44 Q C 2.310 178.192 176.000 -0.197 0.000 0.969 44 Q CA 0.719 56.452 55.803 -0.117 0.000 0.838 44 Q CB 0.077 28.755 28.738 -0.100 0.000 0.900 44 Q HN 0.208 nan 8.270 nan 0.000 0.436 45 L N 0.191 121.236 121.223 -0.298 0.000 2.217 45 L HA -0.134 4.207 4.340 0.001 0.000 0.211 45 L C 1.900 178.368 176.870 -0.671 0.000 1.107 45 L CA 0.928 55.465 54.840 -0.505 0.000 0.783 45 L CB -0.300 41.358 42.059 -0.669 0.000 0.919 45 L HN 0.290 nan 8.230 nan 0.000 0.442 46 D N 0.374 120.450 120.400 -0.540 0.000 2.117 46 D HA -0.171 4.470 4.640 0.001 0.000 0.197 46 D C 2.193 178.409 176.300 -0.139 0.000 0.987 46 D CA 1.410 55.246 54.000 -0.272 0.000 0.829 46 D CB 0.190 41.018 40.800 0.047 0.000 0.961 46 D HN 0.223 nan 8.370 nan 0.000 0.460 47 A N -0.004 122.744 122.820 -0.119 0.000 1.902 47 A HA -0.103 4.218 4.320 0.001 0.000 0.217 47 A C 2.179 179.712 177.584 -0.084 0.000 1.181 47 A CA 1.289 53.283 52.037 -0.072 0.000 0.623 47 A CB -0.939 18.027 19.000 -0.057 0.000 0.818 47 A HN 0.371 nan 8.150 nan 0.000 0.443 48 L N 0.515 121.653 121.223 -0.142 0.000 2.012 48 L HA -0.156 4.185 4.340 0.001 0.000 0.210 48 L C 2.562 179.375 176.870 -0.095 0.000 1.073 48 L CA 2.501 57.260 54.840 -0.135 0.000 0.748 48 L CB -0.436 41.486 42.059 -0.228 0.000 0.891 48 L HN 0.388 nan 8.230 nan 0.000 0.431 49 V N -3.849 115.967 119.914 -0.163 0.000 2.667 49 V HA -0.136 3.985 4.120 0.001 0.000 0.252 49 V C 2.229 178.319 176.094 -0.007 0.000 1.065 49 V CA 1.496 63.711 62.300 -0.141 0.000 1.083 49 V CB -0.958 30.611 31.823 -0.424 0.000 0.692 49 V HN 0.416 nan 8.190 nan 0.000 0.468 50 K N 0.455 120.856 120.400 0.001 0.000 2.418 50 K HA 0.046 4.366 4.320 0.001 0.000 0.195 50 K C 2.138 178.761 176.600 0.039 0.000 1.035 50 K CA 0.571 56.884 56.287 0.043 0.000 1.003 50 K CB -0.083 32.443 32.500 0.043 0.000 0.793 50 K HN 0.505 nan 8.250 nan 0.000 0.494 51 K N 0.925 121.342 120.400 0.028 0.000 2.148 51 K HA -0.068 4.252 4.320 0.001 0.000 0.204 51 K C -0.202 176.425 176.600 0.044 0.000 1.050 51 K CA 1.075 57.382 56.287 0.032 0.000 0.942 51 K CB 0.361 32.879 32.500 0.031 0.000 0.724 51 K HN 0.079 nan 8.250 nan 0.000 0.446 52 D N -0.697 119.737 120.400 0.057 0.000 2.527 52 D HA 0.114 4.754 4.640 0.001 0.000 0.233 52 D C 0.098 176.438 176.300 0.067 0.000 1.063 52 D CA -0.436 53.600 54.000 0.059 0.000 0.880 52 D CB 2.025 42.863 40.800 0.063 0.000 1.457 52 D HN -0.119 nan 8.370 nan 0.000 0.475 53 K N -0.249 120.185 120.400 0.058 0.000 2.057 53 K HA 0.017 4.337 4.320 0.001 0.000 0.206 53 K C 0.521 177.152 176.600 0.053 0.000 1.050 53 K CA 0.874 57.192 56.287 0.052 0.000 0.935 53 K CB 0.273 32.798 32.500 0.040 0.000 0.715 53 K HN 0.159 nan 8.250 nan 0.000 0.439 54 V N 1.940 121.887 119.914 0.056 0.000 2.409 54 V HA 0.272 4.393 4.120 0.001 0.000 0.291 54 V C -0.656 175.481 176.094 0.071 0.000 1.020 54 V CA -0.833 61.483 62.300 0.027 0.000 0.848 54 V CB 1.853 33.645 31.823 -0.053 0.000 0.990 54 V HN -0.176 nan 8.190 nan 0.000 0.430 55 V N 5.560 125.532 119.914 0.096 0.000 2.525 55 V HA 0.639 4.759 4.120 0.001 0.000 0.299 55 V C -0.386 175.778 176.094 0.118 0.000 1.034 55 V CA -0.657 61.703 62.300 0.100 0.000 0.863 55 V CB 2.107 34.005 31.823 0.125 0.000 0.999 55 V HN 0.770 nan 8.190 nan 0.000 0.423 56 V N 1.679 121.596 119.914 0.006 0.000 2.680 56 V HA 0.764 4.884 4.120 0.001 0.000 0.309 56 V C -1.213 174.823 176.094 -0.096 0.000 1.052 56 V CA -0.725 61.613 62.300 0.062 0.000 0.908 56 V CB 1.971 33.836 31.823 0.069 0.000 1.001 56 V HN 0.545 nan 8.190 nan 0.000 0.431 57 F N 4.604 124.730 119.950 0.294 0.000 2.402 57 F HA 0.805 5.332 4.527 0.001 0.000 0.355 57 F C 0.000 175.933 175.800 0.221 0.000 1.123 57 F CA -0.470 57.695 58.000 0.275 0.000 1.021 57 F CB 1.646 40.810 39.000 0.274 0.000 1.160 57 F HN 0.398 nan 8.300 nan 0.000 0.451 58 L N 2.412 123.826 121.223 0.318 0.000 2.283 58 L HA 0.558 4.899 4.340 0.001 0.000 0.259 58 L C -0.558 176.437 176.870 0.208 0.000 1.027 58 L CA -1.310 53.671 54.840 0.234 0.000 0.828 58 L CB 2.099 44.258 42.059 0.167 0.000 1.380 58 L HN 0.359 nan 8.230 nan 0.000 0.425 59 K N 1.264 121.769 120.400 0.175 0.000 2.250 59 K HA 0.569 4.890 4.320 0.001 0.000 0.280 59 K C 0.143 176.805 176.600 0.104 0.000 1.098 59 K CA 0.097 56.467 56.287 0.138 0.000 0.916 59 K CB 0.855 33.434 32.500 0.132 0.000 1.209 59 K HN 0.812 nan 8.250 nan 0.000 0.461 60 G N 1.398 110.254 108.800 0.092 0.000 2.428 60 G HA2 -0.208 3.753 3.960 0.001 0.000 0.202 60 G HA3 -0.208 3.753 3.960 0.001 0.000 0.202 60 G C -0.518 174.415 174.900 0.054 0.000 1.247 60 G CA -0.498 44.640 45.100 0.063 0.000 1.020 60 G HN 0.557 nan 8.290 nan 0.000 0.529 61 T N -2.031 112.541 114.554 0.031 0.000 2.930 61 T HA 0.745 5.096 4.350 0.001 0.000 0.290 61 T C -1.848 172.857 174.700 0.009 0.000 1.052 61 T CA -0.877 61.225 62.100 0.004 0.000 1.017 61 T CB 2.573 71.428 68.868 -0.023 0.000 1.137 61 T HN 0.307 nan 8.240 nan 0.000 0.511 62 P HA -0.078 nan 4.420 nan 0.000 0.217 62 P C 0.984 178.281 177.300 -0.005 0.000 1.148 62 P CA 1.151 64.254 63.100 0.006 0.000 0.828 62 P CB 0.089 31.732 31.700 -0.095 0.000 0.783 63 E N -1.200 118.981 120.200 -0.030 0.000 2.158 63 E HA -0.049 4.302 4.350 0.001 0.000 0.191 63 E C 0.859 177.455 176.600 -0.008 0.000 0.982 63 E CA 0.922 57.308 56.400 -0.023 0.000 0.823 63 E CB -0.192 29.486 29.700 -0.036 0.000 0.766 63 E HN 0.323 nan 8.360 nan 0.000 0.468 64 Q N 0.088 119.887 119.800 -0.002 0.000 3.484 64 Q HA 0.238 4.579 4.340 0.001 0.000 0.255 64 Q C -2.599 173.411 176.000 0.017 0.000 0.909 64 Q CA -1.745 54.062 55.803 0.006 0.000 0.774 64 Q CB 1.740 30.479 28.738 0.002 0.000 1.431 64 Q HN 0.037 nan 8.270 nan 0.000 0.423 65 P HA 0.007 nan 4.420 nan 0.000 0.271 65 P C 0.058 177.375 177.300 0.029 0.000 1.218 65 P CA 0.017 63.140 63.100 0.037 0.000 0.780 65 P CB 0.847 32.572 31.700 0.041 0.000 0.901 66 Q N 0.158 119.981 119.800 0.039 0.000 2.219 66 Q HA 0.196 4.537 4.340 0.001 0.000 0.209 66 Q C -0.147 175.866 176.000 0.022 0.000 0.854 66 Q CA 0.211 56.032 55.803 0.030 0.000 0.960 66 Q CB 0.399 29.161 28.738 0.040 0.000 1.116 66 Q HN 0.447 nan 8.270 nan 0.000 0.500 67 C N -1.747 117.565 119.300 0.020 0.000 2.891 67 C HA 0.587 5.047 4.460 0.001 0.000 0.342 67 C C 1.884 176.843 174.990 -0.052 0.000 1.126 67 C CA -0.198 58.812 59.018 -0.014 0.000 1.322 67 C CB 1.178 28.953 27.740 0.057 0.000 1.763 67 C HN 0.556 nan 8.230 nan 0.000 0.491 68 G N 2.363 111.054 108.800 -0.181 0.000 2.469 68 G HA2 -0.149 3.811 3.960 0.001 0.000 0.220 68 G HA3 -0.149 3.811 3.960 0.001 0.000 0.220 68 G C 0.904 175.723 174.900 -0.135 0.000 1.136 68 G CA 1.523 46.494 45.100 -0.215 0.000 0.759 68 G HN 0.751 nan 8.290 nan 0.000 0.562 69 F N 1.548 121.531 119.950 0.054 0.000 2.146 69 F HA 0.035 4.563 4.527 0.002 0.000 0.298 69 F C 3.021 178.865 175.800 0.074 0.000 1.096 69 F CA 1.095 59.135 58.000 0.067 0.000 1.275 69 F CB -0.768 38.283 39.000 0.085 0.000 1.008 69 F HN 0.065 nan 8.300 nan 0.000 0.480 70 S N 0.036 115.882 115.700 0.243 0.000 2.368 70 S HA -0.222 4.249 4.470 0.001 0.000 0.225 70 S C 1.892 176.564 174.600 0.120 0.000 1.030 70 S CA 1.445 59.751 58.200 0.177 0.000 0.999 70 S CB -0.573 62.721 63.200 0.157 0.000 0.844 70 S HN 0.380 nan 8.310 nan 0.000 0.459 71 N N 1.807 120.557 118.700 0.082 0.000 2.166 71 N HA -0.041 4.700 4.740 0.001 0.000 0.186 71 N C 1.623 177.161 175.510 0.047 0.000 1.019 71 N CA 1.383 54.464 53.050 0.052 0.000 0.856 71 N CB -0.465 38.034 38.487 0.019 0.000 0.993 71 N HN 0.327 nan 8.380 nan 0.000 0.426 72 A N 0.004 122.860 122.820 0.060 0.000 1.883 72 A HA -0.123 4.198 4.320 0.001 0.000 0.217 72 A C 2.422 180.021 177.584 0.026 0.000 1.186 72 A CA 1.849 53.915 52.037 0.048 0.000 0.624 72 A CB -1.043 18.015 19.000 0.096 0.000 0.822 72 A HN 0.174 nan 8.150 nan 0.000 0.444 73 V N -0.386 119.556 119.914 0.047 0.000 2.343 73 V HA -0.236 3.885 4.120 0.001 0.000 0.247 73 V C 2.574 178.664 176.094 -0.006 0.000 1.051 73 V CA 1.989 64.294 62.300 0.009 0.000 1.036 73 V CB -0.727 31.114 31.823 0.031 0.000 0.654 73 V HN 0.390 nan 8.190 nan 0.000 0.451 74 V N -0.667 119.274 119.914 0.044 0.000 2.307 74 V HA -0.233 3.887 4.120 0.001 0.000 0.245 74 V C 2.583 178.708 176.094 0.050 0.000 1.045 74 V CA 1.675 64.025 62.300 0.084 0.000 1.024 74 V CB -0.671 31.218 31.823 0.110 0.000 0.651 74 V HN 0.478 nan 8.190 nan 0.000 0.449 75 Q N -0.339 119.473 119.800 0.020 0.000 2.084 75 Q HA -0.098 4.243 4.340 0.001 0.000 0.202 75 Q C 2.191 178.165 176.000 -0.043 0.000 0.978 75 Q CA 1.742 57.542 55.803 -0.006 0.000 0.844 75 Q CB -0.498 28.230 28.738 -0.016 0.000 0.898 75 Q HN 0.605 nan 8.270 nan 0.000 0.426 76 I N 0.293 120.818 120.570 -0.076 0.000 2.179 76 I HA -0.289 3.882 4.170 0.001 0.000 0.242 76 I C 2.230 178.358 176.117 0.018 0.000 1.088 76 I CA 0.923 62.144 61.300 -0.132 0.000 1.357 76 I CB -0.291 37.614 38.000 -0.160 0.000 1.051 76 I HN 0.136 nan 8.210 nan 0.000 0.409 77 L N 0.108 121.324 121.223 -0.012 0.000 2.083 77 L HA -0.228 4.113 4.340 0.001 0.000 0.209 77 L C 2.778 179.696 176.870 0.081 0.000 1.083 77 L CA 1.246 56.082 54.840 -0.007 0.000 0.752 77 L CB -0.599 41.347 42.059 -0.188 0.000 0.899 77 L HN 0.238 nan 8.230 nan 0.000 0.433 78 R N 0.640 121.183 120.500 0.071 0.000 2.091 78 R HA -0.177 4.164 4.340 0.001 0.000 0.238 78 R C 2.277 178.599 176.300 0.037 0.000 1.136 78 R CA 1.392 57.533 56.100 0.069 0.000 0.959 78 R CB -0.244 30.087 30.300 0.052 0.000 0.856 78 R HN 0.345 nan 8.270 nan 0.000 0.437 79 L N -0.378 120.845 121.223 -0.000 0.000 2.191 79 L HA -0.160 4.181 4.340 0.001 0.000 0.212 79 L C 1.808 178.587 176.870 -0.152 0.000 1.103 79 L CA 0.935 55.731 54.840 -0.074 0.000 0.769 79 L CB -0.357 41.629 42.059 -0.121 0.000 0.908 79 L HN 0.331 nan 8.230 nan 0.000 0.438 80 H N -0.495 118.588 119.070 0.022 0.000 2.539 80 H HA 0.133 4.690 4.556 0.001 0.000 0.269 80 H C 1.592 176.929 175.328 0.014 0.000 0.980 80 H CA 0.785 56.842 56.048 0.016 0.000 1.152 80 H CB 0.590 30.355 29.762 0.006 0.000 1.407 80 H HN 0.428 nan 8.280 nan 0.000 0.564 81 G N 1.172 110.029 108.800 0.095 0.000 2.148 81 G HA2 -0.287 3.673 3.960 0.001 0.000 0.254 81 G HA3 -0.287 3.673 3.960 0.001 0.000 0.254 81 G C 0.327 175.289 174.900 0.103 0.000 0.981 81 G CA 0.382 45.532 45.100 0.083 0.000 0.670 81 G HN 0.232 nan 8.290 nan 0.000 0.528 82 V N 1.521 121.509 119.914 0.122 0.000 2.338 82 V HA 0.332 4.453 4.120 0.001 0.000 0.255 82 V C 1.556 177.801 176.094 0.253 0.000 1.082 82 V CA 0.059 62.447 62.300 0.146 0.000 0.951 82 V CB 0.726 32.586 31.823 0.062 0.000 1.102 82 V HN 0.410 nan 8.190 nan 0.000 0.489 83 R N 1.298 121.923 120.500 0.208 0.000 2.142 83 R HA 0.171 4.512 4.340 0.001 0.000 0.204 83 R C 0.124 176.431 176.300 0.012 0.000 1.059 83 R CA 0.173 56.365 56.100 0.152 0.000 1.055 83 R CB 0.441 30.775 30.300 0.057 0.000 0.976 83 R HN 0.536 nan 8.270 nan 0.000 0.483 84 D N 0.365 120.774 120.400 0.015 0.000 2.280 84 D HA 0.267 4.907 4.640 0.001 0.000 0.236 84 D C -1.012 175.282 176.300 -0.010 0.000 1.082 84 D CA -0.044 53.875 54.000 -0.135 0.000 0.834 84 D CB 1.077 41.831 40.800 -0.075 0.000 1.100 84 D HN -0.025 nan 8.370 nan 0.000 0.486 85 Y N -0.560 119.704 120.300 -0.061 0.000 2.750 85 Y HA 0.599 5.149 4.550 0.001 0.000 0.335 85 Y C -1.095 174.723 175.900 -0.137 0.000 1.252 85 Y CA -1.613 56.442 58.100 -0.075 0.000 1.064 85 Y CB 0.399 38.825 38.460 -0.057 0.000 1.321 85 Y HN 0.230 nan 8.280 nan 0.000 0.451 86 A N 1.072 123.908 122.820 0.027 0.000 2.409 86 A HA 0.747 5.068 4.320 0.001 0.000 0.267 86 A C -0.293 177.111 177.584 -0.301 0.000 1.127 86 A CA 0.224 52.124 52.037 -0.228 0.000 0.795 86 A CB -0.748 18.156 19.000 -0.161 0.000 1.061 86 A HN 1.514 nan 8.150 nan 0.000 0.502 87 A N 2.898 125.375 122.820 -0.571 0.000 2.359 87 A HA 0.694 5.015 4.320 0.001 0.000 0.303 87 A C -1.350 175.828 177.584 -0.677 0.000 1.066 87 A CA -0.401 51.379 52.037 -0.429 0.000 0.730 87 A CB 0.713 19.599 19.000 -0.191 0.000 1.211 87 A HN 0.730 nan 8.150 nan 0.000 0.439 88 Y N 1.503 121.691 120.300 -0.187 0.000 2.364 88 Y HA 0.434 4.985 4.550 0.001 0.000 0.340 88 Y C 0.390 176.321 175.900 0.051 0.000 0.975 88 Y CA -0.992 57.052 58.100 -0.093 0.000 1.089 88 Y CB 1.760 40.127 38.460 -0.155 0.000 1.192 88 Y HN 0.697 nan 8.280 nan 0.000 0.454 89 N N 2.469 121.293 118.700 0.206 0.000 2.437 89 N HA 0.104 4.845 4.740 0.001 0.000 0.243 89 N C 0.767 176.396 175.510 0.198 0.000 1.041 89 N CA -0.241 52.911 53.050 0.171 0.000 0.940 89 N CB 1.360 39.908 38.487 0.102 0.000 1.133 89 N HN 0.614 nan 8.380 nan 0.000 0.506 90 V N 2.942 122.990 119.914 0.223 0.000 2.594 90 V HA -0.145 3.976 4.120 0.001 0.000 0.253 90 V C 1.854 178.024 176.094 0.126 0.000 1.069 90 V CA 1.287 63.700 62.300 0.189 0.000 1.082 90 V CB -0.802 31.137 31.823 0.193 0.000 0.680 90 V HN 0.559 nan 8.190 nan 0.000 0.469 91 L N 0.280 121.570 121.223 0.112 0.000 2.353 91 L HA -0.077 4.264 4.340 0.001 0.000 0.220 91 L C 1.902 178.813 176.870 0.069 0.000 1.133 91 L CA 1.384 56.273 54.840 0.082 0.000 0.798 91 L CB -0.732 41.370 42.059 0.072 0.000 0.922 91 L HN 0.327 nan 8.230 nan 0.000 0.445 92 D N -0.902 119.545 120.400 0.079 0.000 2.339 92 D HA 0.016 4.657 4.640 0.001 0.000 0.217 92 D C 0.055 176.391 176.300 0.060 0.000 1.050 92 D CA 0.677 54.716 54.000 0.066 0.000 0.856 92 D CB 0.293 41.135 40.800 0.070 0.000 0.922 92 D HN 0.140 nan 8.370 nan 0.000 0.518 93 D N -1.015 119.424 120.400 0.065 0.000 2.362 93 D HA 0.119 4.759 4.640 0.001 0.000 0.232 93 D C -2.199 174.127 176.300 0.043 0.000 1.329 93 D CA -1.348 52.683 54.000 0.051 0.000 0.944 93 D CB 1.575 42.409 40.800 0.056 0.000 1.471 93 D HN -0.243 nan 8.370 nan 0.000 0.533 94 P HA -0.085 nan 4.420 nan 0.000 0.218 94 P C 1.096 178.402 177.300 0.011 0.000 1.148 94 P CA 0.887 64.002 63.100 0.024 0.000 0.822 94 P CB 0.516 32.227 31.700 0.019 0.000 0.784 95 E N -0.655 119.548 120.200 0.004 0.000 2.051 95 E HA -0.170 4.181 4.350 0.001 0.000 0.192 95 E C 1.937 178.522 176.600 -0.026 0.000 0.991 95 E CA 0.863 57.257 56.400 -0.011 0.000 0.799 95 E CB -0.695 28.998 29.700 -0.013 0.000 0.748 95 E HN 0.159 nan 8.360 nan 0.000 0.449 96 L N 1.366 122.578 121.223 -0.019 0.000 2.046 96 L HA -0.190 4.150 4.340 0.001 0.000 0.208 96 L C 2.520 179.356 176.870 -0.057 0.000 1.077 96 L CA 1.640 56.455 54.840 -0.041 0.000 0.747 96 L CB -0.244 41.824 42.059 0.015 0.000 0.896 96 L HN -0.056 nan 8.230 nan 0.000 0.432 97 R N -0.952 119.547 120.500 -0.001 0.000 2.097 97 R HA -0.273 4.067 4.340 0.001 0.000 0.236 97 R C 2.441 178.728 176.300 -0.021 0.000 1.135 97 R CA 2.197 58.302 56.100 0.009 0.000 0.934 97 R CB -0.379 29.946 30.300 0.041 0.000 0.846 97 R HN 0.429 nan 8.270 nan 0.000 0.431 98 Q N -0.384 119.404 119.800 -0.019 0.000 2.079 98 Q HA -0.031 4.309 4.340 0.001 0.000 0.200 98 Q C 1.891 177.866 176.000 -0.041 0.000 0.974 98 Q CA 2.058 57.848 55.803 -0.023 0.000 0.840 98 Q CB -0.731 27.998 28.738 -0.014 0.000 0.898 98 Q HN 0.489 nan 8.270 nan 0.000 0.430 99 G N 0.625 109.390 108.800 -0.058 0.000 2.469 99 G HA2 -0.272 3.689 3.960 0.001 0.000 0.219 99 G HA3 -0.272 3.689 3.960 0.001 0.000 0.219 99 G C 1.389 176.233 174.900 -0.093 0.000 1.150 99 G CA 0.987 46.044 45.100 -0.072 0.000 0.763 99 G HN 0.428 nan 8.290 nan 0.000 0.561 100 I N 0.681 121.143 120.570 -0.181 0.000 2.394 100 I HA 0.034 4.205 4.170 0.001 0.000 0.251 100 I C 2.560 178.617 176.117 -0.101 0.000 1.136 100 I CA 1.003 62.141 61.300 -0.271 0.000 1.425 100 I CB -0.250 37.339 38.000 -0.684 0.000 1.079 100 I HN 0.090 nan 8.210 nan 0.000 0.425 101 K N 0.147 120.513 120.400 -0.058 0.000 2.057 101 K HA -0.161 4.159 4.320 0.001 0.000 0.207 101 K C 1.756 178.345 176.600 -0.018 0.000 1.049 101 K CA 1.627 57.907 56.287 -0.012 0.000 0.931 101 K CB -0.245 32.250 32.500 -0.008 0.000 0.714 101 K HN 0.309 nan 8.250 nan 0.000 0.440 102 D N 0.125 120.517 120.400 -0.013 0.000 2.084 102 D HA -0.183 4.457 4.640 0.001 0.000 0.194 102 D C 1.804 178.107 176.300 0.005 0.000 0.990 102 D CA 1.126 55.122 54.000 -0.006 0.000 0.826 102 D CB -0.419 40.382 40.800 0.001 0.000 0.971 102 D HN 0.168 nan 8.370 nan 0.000 0.453 103 Y N 2.003 122.243 120.300 -0.100 0.000 2.128 103 Y HA -0.249 4.301 4.550 0.001 0.000 0.284 103 Y C 2.400 178.240 175.900 -0.100 0.000 1.154 103 Y CA 2.335 60.378 58.100 -0.096 0.000 1.149 103 Y CB -0.290 38.094 38.460 -0.127 0.000 0.976 103 Y HN -0.005 nan 8.280 nan 0.000 0.505 104 S N -0.710 114.907 115.700 -0.137 0.000 2.496 104 S HA -0.028 4.443 4.470 0.001 0.000 0.224 104 S C 0.974 175.398 174.600 -0.294 0.000 0.996 104 S CA 0.579 58.551 58.200 -0.379 0.000 0.927 104 S CB -0.548 62.279 63.200 -0.622 0.000 0.774 104 S HN 0.654 nan 8.310 nan 0.000 0.524 105 N N 0.515 119.133 118.700 -0.137 0.000 2.735 105 N HA -0.162 4.579 4.740 0.001 0.000 0.248 105 N C -0.885 174.654 175.510 0.048 0.000 1.083 105 N CA 1.011 54.030 53.050 -0.051 0.000 0.703 105 N CB -1.644 36.811 38.487 -0.053 0.000 1.005 105 N HN 0.817 nan 8.380 nan 0.000 0.550 106 W N 0.613 121.785 121.300 -0.213 0.000 2.900 106 W HA 0.445 5.106 4.660 0.001 0.000 0.336 106 W C -2.339 174.125 176.519 -0.091 0.000 1.064 106 W CA -1.682 55.571 57.345 -0.152 0.000 1.237 106 W CB 1.640 30.927 29.460 -0.289 0.000 1.391 106 W HN -0.041 nan 8.180 nan 0.000 0.468 107 P HA -0.010 nan 4.420 nan 0.000 0.236 107 P C 0.589 177.793 177.300 -0.159 0.000 1.177 107 P CA 1.017 63.969 63.100 -0.246 0.000 0.773 107 P CB 0.699 32.212 31.700 -0.311 0.000 0.878 108 T N -2.565 111.902 114.554 -0.145 0.000 2.864 108 T HA 0.625 4.976 4.350 0.001 0.000 0.289 108 T C -0.559 174.305 174.700 0.273 0.000 1.082 108 T CA -0.892 61.225 62.100 0.029 0.000 1.009 108 T CB 1.646 70.466 68.868 -0.080 0.000 1.234 108 T HN -0.259 nan 8.240 nan 0.000 0.526 109 I N 2.318 123.028 120.570 0.233 0.000 2.498 109 I HA 0.480 4.651 4.170 0.001 0.000 0.290 109 I C -2.391 173.893 176.117 0.278 0.000 1.032 109 I CA -2.517 58.953 61.300 0.283 0.000 1.073 109 I CB 1.787 39.929 38.000 0.237 0.000 1.251 109 I HN 0.600 nan 8.210 nan 0.000 0.426 110 P HA 0.357 nan 4.420 nan 0.000 0.279 110 P C -1.236 176.265 177.300 0.334 0.000 1.252 110 P CA -0.537 62.746 63.100 0.304 0.000 0.811 110 P CB 1.359 33.202 31.700 0.237 0.000 1.035 111 Q N 0.245 120.281 119.800 0.395 0.000 2.353 111 Q HA 0.533 4.873 4.340 0.001 0.000 0.268 111 Q C -1.056 175.154 176.000 0.351 0.000 1.045 111 Q CA -1.063 54.981 55.803 0.403 0.000 0.811 111 Q CB 2.538 31.629 28.738 0.588 0.000 1.305 111 Q HN 0.196 nan 8.270 nan 0.000 0.447 112 V N 2.841 122.762 119.914 0.013 0.000 2.495 112 V HA 0.438 4.559 4.120 0.001 0.000 0.298 112 V C -1.247 174.726 176.094 -0.201 0.000 1.031 112 V CA -0.687 61.586 62.300 -0.045 0.000 0.871 112 V CB 0.830 32.544 31.823 -0.181 0.000 0.988 112 V HN 0.632 nan 8.190 nan 0.000 0.432 113 Y N 4.480 124.825 120.300 0.076 0.000 2.409 113 Y HA 0.704 5.255 4.550 0.001 0.000 0.343 113 Y C -0.166 175.746 175.900 0.019 0.000 0.973 113 Y CA -0.852 57.307 58.100 0.099 0.000 1.064 113 Y CB 1.995 40.588 38.460 0.223 0.000 1.207 113 Y HN 0.397 nan 8.280 nan 0.000 0.452 114 L N 3.487 124.783 121.223 0.122 0.000 2.372 114 L HA 0.356 4.697 4.340 0.001 0.000 0.273 114 L C -0.259 176.665 176.870 0.089 0.000 0.989 114 L CA -0.834 54.040 54.840 0.057 0.000 0.841 114 L CB 1.291 43.333 42.059 -0.029 0.000 1.225 114 L HN 0.746 nan 8.230 nan 0.000 0.414 115 N N 2.730 121.486 118.700 0.092 0.000 2.708 115 N HA -0.216 4.525 4.740 0.001 0.000 0.249 115 N C 1.025 176.615 175.510 0.133 0.000 1.097 115 N CA 1.454 54.559 53.050 0.092 0.000 0.710 115 N CB -0.702 37.821 38.487 0.061 0.000 1.032 115 N HN 1.107 nan 8.380 nan 0.000 0.551 116 G N -0.884 108.039 108.800 0.206 0.000 2.162 116 G HA2 -0.363 3.598 3.960 0.001 0.000 0.260 116 G HA3 -0.363 3.598 3.960 0.001 0.000 0.260 116 G C -0.169 174.966 174.900 0.391 0.000 0.976 116 G CA 0.561 45.829 45.100 0.280 0.000 0.655 116 G HN 0.684 nan 8.290 nan 0.000 0.533 117 E N 0.012 120.385 120.200 0.287 0.000 2.167 117 E HA 0.495 4.845 4.350 0.001 0.000 0.284 117 E C -0.045 176.638 176.600 0.139 0.000 1.016 117 E CA -1.169 55.356 56.400 0.209 0.000 0.817 117 E CB 0.204 29.950 29.700 0.077 0.000 1.080 117 E HN 0.142 nan 8.360 nan 0.000 0.397 118 F N 5.122 124.996 119.950 -0.127 0.000 2.602 118 F HA -0.019 4.509 4.527 0.001 0.000 0.385 118 F C 0.350 175.882 175.800 -0.447 0.000 1.063 118 F CA 0.220 57.843 58.000 -0.627 0.000 1.233 118 F CB 0.757 39.460 39.000 -0.495 0.000 1.067 118 F HN 0.342 nan 8.300 nan 0.000 0.564 119 V N 4.725 123.930 119.914 -1.181 0.000 2.908 119 V HA 0.470 4.590 4.120 0.001 0.000 0.240 119 V C 1.137 176.441 176.094 -1.317 0.000 1.117 119 V CA 0.951 62.699 62.300 -0.919 0.000 1.133 119 V CB -0.257 31.234 31.823 -0.553 0.000 0.857 119 V HN 1.160 nan 8.190 nan 0.000 0.478 120 G N -1.119 106.508 108.800 -1.954 0.000 2.302 120 G HA2 0.361 4.321 3.960 0.001 0.000 0.264 120 G HA3 0.361 4.321 3.960 0.001 0.000 0.264 120 G C -0.115 174.227 174.900 -0.930 0.000 1.335 120 G CA -0.208 43.805 45.100 -1.812 0.000 0.982 120 G HN 0.608 nan 8.290 nan 0.000 0.473 121 G N -1.650 106.897 108.800 -0.423 0.000 2.641 121 G HA2 0.527 4.488 3.960 0.001 0.000 0.239 121 G HA3 0.527 4.488 3.960 0.001 0.000 0.239 121 G C 1.732 176.632 174.900 0.001 0.000 1.402 121 G CA 1.195 46.310 45.100 0.025 0.000 1.046 121 G HN 1.984 nan 8.290 nan 0.000 0.565 122 C N -1.298 118.050 119.300 0.081 0.000 2.435 122 C HA 0.039 4.500 4.460 0.001 0.000 0.279 122 C C 2.065 177.089 174.990 0.055 0.000 1.321 122 C CA 1.313 60.375 59.018 0.073 0.000 1.752 122 C CB -0.867 26.968 27.740 0.158 0.000 1.959 122 C HN 0.503 nan 8.230 nan 0.000 0.500 123 D N 1.533 121.970 120.400 0.062 0.000 2.117 123 D HA -0.046 4.594 4.640 0.001 0.000 0.197 123 D C 2.103 178.420 176.300 0.029 0.000 0.987 123 D CA 1.368 55.400 54.000 0.054 0.000 0.829 123 D CB -0.395 40.439 40.800 0.056 0.000 0.961 123 D HN 0.575 nan 8.370 nan 0.000 0.460 124 I N 0.173 120.745 120.570 0.003 0.000 2.202 124 I HA -0.228 3.943 4.170 0.001 0.000 0.242 124 I C 2.314 178.386 176.117 -0.076 0.000 1.091 124 I CA 0.416 61.681 61.300 -0.059 0.000 1.368 124 I CB -0.072 37.836 38.000 -0.154 0.000 1.058 124 I HN -0.009 nan 8.210 nan 0.000 0.410 125 L N 0.364 121.534 121.223 -0.088 0.000 2.042 125 L HA -0.233 4.108 4.340 0.001 0.000 0.210 125 L C 2.289 179.155 176.870 -0.007 0.000 1.076 125 L CA 1.706 56.498 54.840 -0.080 0.000 0.749 125 L CB -0.596 41.409 42.059 -0.089 0.000 0.893 125 L HN 0.161 nan 8.230 nan 0.000 0.432 126 L N -0.587 120.650 121.223 0.022 0.000 2.017 126 L HA -0.260 4.081 4.340 0.001 0.000 0.208 126 L C 2.591 179.521 176.870 0.101 0.000 1.073 126 L CA 2.194 57.079 54.840 0.074 0.000 0.745 126 L CB -0.893 41.206 42.059 0.067 0.000 0.894 126 L HN 0.575 nan 8.230 nan 0.000 0.432 127 Q N -0.956 118.874 119.800 0.049 0.000 2.061 127 Q HA -0.274 4.066 4.340 0.001 0.000 0.204 127 Q C 2.191 178.205 176.000 0.024 0.000 0.984 127 Q CA 2.445 58.267 55.803 0.032 0.000 0.846 127 Q CB -0.236 28.507 28.738 0.009 0.000 0.902 127 Q HN 0.581 nan 8.270 nan 0.000 0.421 128 M N -0.663 118.940 119.600 0.005 0.000 2.213 128 M HA -0.186 4.294 4.480 0.001 0.000 0.263 128 M C 2.074 178.393 176.300 0.032 0.000 1.062 128 M CA 1.687 56.978 55.300 -0.015 0.000 1.105 128 M CB -0.381 32.179 32.600 -0.067 0.000 1.385 128 M HN 0.385 nan 8.290 nan 0.000 0.417 129 H N 0.412 119.477 119.070 -0.009 0.000 2.353 129 H HA -0.132 4.425 4.556 0.001 0.000 0.300 129 H C 1.918 177.280 175.328 0.057 0.000 1.090 129 H CA 1.986 58.078 56.048 0.073 0.000 1.327 129 H CB 0.108 29.933 29.762 0.107 0.000 1.383 129 H HN 0.400 nan 8.280 nan 0.000 0.508 130 Q N -0.580 119.222 119.800 0.003 0.000 2.187 130 Q HA -0.056 4.285 4.340 0.001 0.000 0.199 130 Q C 1.305 177.265 176.000 -0.068 0.000 0.957 130 Q CA 1.159 56.924 55.803 -0.064 0.000 0.857 130 Q CB 0.236 28.982 28.738 0.013 0.000 0.929 130 Q HN 0.652 nan 8.270 nan 0.000 0.453 131 N N -1.282 117.394 118.700 -0.041 0.000 2.280 131 N HA 0.089 4.829 4.740 0.001 0.000 0.192 131 N C 0.824 176.308 175.510 -0.043 0.000 1.109 131 N CA 0.812 53.839 53.050 -0.038 0.000 0.855 131 N CB 0.783 39.255 38.487 -0.025 0.000 0.974 131 N HN 0.191 nan 8.380 nan 0.000 0.482 132 G N 0.155 108.924 108.800 -0.052 0.000 2.176 132 G HA2 -0.283 3.677 3.960 0.001 0.000 0.253 132 G HA3 -0.283 3.677 3.960 0.001 0.000 0.253 132 G C 0.409 175.286 174.900 -0.039 0.000 0.979 132 G CA 0.395 45.469 45.100 -0.043 0.000 0.641 132 G HN 0.369 nan 8.290 nan 0.000 0.530 133 D N -0.350 120.023 120.400 -0.044 0.000 2.224 133 D HA 0.051 4.692 4.640 0.001 0.000 0.205 133 D C 2.389 178.643 176.300 -0.077 0.000 0.965 133 D CA 0.887 54.854 54.000 -0.054 0.000 0.852 133 D CB -0.012 40.755 40.800 -0.056 0.000 0.947 133 D HN 0.414 nan 8.370 nan 0.000 0.494 134 L N 0.549 121.716 121.223 -0.093 0.000 2.027 134 L HA -0.111 4.229 4.340 0.001 0.000 0.206 134 L C 2.231 178.990 176.870 -0.186 0.000 1.074 134 L CA 1.240 55.975 54.840 -0.175 0.000 0.745 134 L CB -0.639 41.267 42.059 -0.255 0.000 0.898 134 L HN -0.146 nan 8.230 nan 0.000 0.433 135 V N 0.046 119.898 119.914 -0.103 0.000 2.278 135 V HA -0.374 3.746 4.120 0.001 0.000 0.251 135 V C 2.558 178.621 176.094 -0.053 0.000 1.062 135 V CA 2.308 64.585 62.300 -0.040 0.000 1.038 135 V CB -0.674 31.158 31.823 0.014 0.000 0.646 135 V HN 0.535 nan 8.190 nan 0.000 0.447 136 E N -0.739 119.431 120.200 -0.049 0.000 2.106 136 E HA -0.187 4.164 4.350 0.001 0.000 0.192 136 E C 2.316 178.890 176.600 -0.042 0.000 0.984 136 E CA 1.075 57.452 56.400 -0.038 0.000 0.806 136 E CB -0.103 29.577 29.700 -0.034 0.000 0.750 136 E HN 0.588 nan 8.360 nan 0.000 0.458 137 E N 0.661 120.823 120.200 -0.062 0.000 2.107 137 E HA -0.102 4.248 4.350 0.001 0.000 0.191 137 E C 2.270 178.837 176.600 -0.056 0.000 0.982 137 E CA 0.546 56.909 56.400 -0.062 0.000 0.809 137 E CB -0.100 29.549 29.700 -0.085 0.000 0.756 137 E HN 0.304 nan 8.360 nan 0.000 0.459 138 L N 0.908 122.087 121.223 -0.073 0.000 2.056 138 L HA -0.133 4.208 4.340 0.001 0.000 0.207 138 L C 2.696 179.556 176.870 -0.018 0.000 1.078 138 L CA 1.104 55.911 54.840 -0.056 0.000 0.749 138 L CB -0.364 41.647 42.059 -0.080 0.000 0.901 138 L HN 0.067 nan 8.230 nan 0.000 0.433 139 K N 0.825 121.216 120.400 -0.014 0.000 2.063 139 K HA -0.213 4.108 4.320 0.001 0.000 0.208 139 K C 2.011 178.620 176.600 0.015 0.000 1.048 139 K CA 1.487 57.782 56.287 0.014 0.000 0.928 139 K CB 0.048 32.556 32.500 0.012 0.000 0.713 139 K HN 0.238 nan 8.250 nan 0.000 0.442 140 K N 0.365 120.765 120.400 0.001 0.000 2.360 140 K HA -0.062 4.259 4.320 0.001 0.000 0.201 140 K C 1.470 178.075 176.600 0.008 0.000 1.046 140 K CA 0.704 56.993 56.287 0.004 0.000 0.945 140 K CB 0.065 32.563 32.500 -0.004 0.000 0.750 140 K HN 0.233 nan 8.250 nan 0.000 0.464 141 L N -0.118 121.110 121.223 0.007 0.000 2.653 141 L HA 0.192 4.533 4.340 0.001 0.000 0.231 141 L C 0.782 177.665 176.870 0.022 0.000 1.153 141 L CA -0.087 54.761 54.840 0.013 0.000 0.933 141 L CB 0.120 42.184 42.059 0.008 0.000 1.175 141 L HN 0.290 nan 8.230 nan 0.000 0.473 142 G N 1.484 110.301 108.800 0.028 0.000 2.198 142 G HA2 -0.288 3.673 3.960 0.001 0.000 0.260 142 G HA3 -0.288 3.673 3.960 0.001 0.000 0.260 142 G C 0.033 174.964 174.900 0.052 0.000 1.025 142 G CA 0.068 45.191 45.100 0.039 0.000 0.769 142 G HN 0.372 nan 8.290 nan 0.000 0.507 143 I N 0.517 121.118 120.570 0.052 0.000 2.378 143 I HA 0.283 4.454 4.170 0.001 0.000 0.291 143 I C 0.400 176.576 176.117 0.099 0.000 0.992 143 I CA -0.984 60.357 61.300 0.069 0.000 1.154 143 I CB 1.532 39.557 38.000 0.041 0.000 1.315 143 I HN 0.178 nan 8.210 nan 0.000 0.448 144 H N 6.422 125.509 119.070 0.029 0.000 2.741 144 H HA 0.202 4.759 4.556 0.001 0.000 0.282 144 H C -0.089 175.270 175.328 0.053 0.000 1.122 144 H CA -0.213 55.855 56.048 0.034 0.000 1.293 144 H CB 1.133 30.911 29.762 0.026 0.000 1.415 144 H HN 0.638 nan 8.280 nan 0.000 0.472 145 S N 3.419 119.018 115.700 -0.169 0.000 2.593 145 S HA 0.017 4.488 4.470 0.001 0.000 0.300 145 S C 1.505 176.013 174.600 -0.154 0.000 1.267 145 S CA 0.115 58.281 58.200 -0.057 0.000 1.065 145 S CB 0.255 63.518 63.200 0.104 0.000 0.807 145 S HN 0.786 nan 8.310 nan 0.000 0.499 146 A N 5.642 128.450 122.820 -0.020 0.000 2.131 146 A HA -0.005 4.315 4.320 0.001 0.000 0.220 146 A C 1.965 179.510 177.584 -0.066 0.000 1.158 146 A CA 1.040 53.068 52.037 -0.015 0.000 0.665 146 A CB -0.479 18.526 19.000 0.008 0.000 0.795 146 A HN 0.885 nan 8.150 nan 0.000 0.460 147 L N -1.441 119.713 121.223 -0.115 0.000 2.240 147 L HA -0.081 4.260 4.340 0.001 0.000 0.211 147 L C 2.347 179.159 176.870 -0.096 0.000 1.106 147 L CA 0.475 55.239 54.840 -0.126 0.000 0.793 147 L CB -0.455 41.486 42.059 -0.197 0.000 0.927 147 L HN 0.353 nan 8.230 nan 0.000 0.446 148 L N 0.834 121.968 121.223 -0.149 0.000 2.093 148 L HA -0.086 4.255 4.340 0.001 0.000 0.208 148 L C 1.506 178.353 176.870 -0.038 0.000 1.085 148 L CA 1.682 56.430 54.840 -0.154 0.000 0.755 148 L CB -1.052 40.787 42.059 -0.366 0.000 0.904 148 L HN 0.269 nan 8.230 nan 0.000 0.435 149 D N 0.000 120.406 120.400 0.011 0.000 6.856 149 D HA 0.000 4.641 4.640 0.001 0.000 0.175 149 D CA 0.000 54.059 54.000 0.098 0.000 0.868 149 D CB 0.000 40.896 40.800 0.160 0.000 0.688 149 D HN 0.000 nan 8.370 nan 0.000 0.683