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_C 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 0.000 176.301 176.300 0.001 0.000 1.140 34 M CA 0.000 55.301 55.300 0.001 0.000 0.988 34 M CB 0.000 32.600 32.600 0.001 0.000 1.302 35 K N 1.080 121.481 120.400 0.001 0.000 2.366 35 K HA -0.058 4.268 4.320 0.010 0.000 0.198 35 K C 1.524 178.125 176.600 0.002 0.000 1.044 35 K CA 1.165 57.453 56.287 0.001 0.000 0.973 35 K CB 0.161 32.661 32.500 0.001 0.000 0.767 35 K HN 0.497 nan 8.250 nan 0.000 0.475 36 Q N 0.689 120.491 119.800 0.002 0.000 1.993 36 Q HA -0.129 4.218 4.340 0.010 0.000 0.202 36 Q C 2.202 178.204 176.000 0.004 0.000 0.984 36 Q CA 1.422 57.227 55.803 0.003 0.000 0.837 36 Q CB -0.022 28.718 28.738 0.003 0.000 0.902 36 Q HN 0.265 nan 8.270 nan 0.000 0.423 37 L N 0.500 121.725 121.223 0.003 0.000 1.963 37 L HA -0.286 4.060 4.340 0.010 0.000 0.220 37 L C 2.345 179.217 176.870 0.004 0.000 1.076 37 L CA 1.910 56.752 54.840 0.004 0.000 0.772 37 L CB -0.864 41.197 42.059 0.003 0.000 0.892 37 L HN 0.373 nan 8.230 nan 0.000 0.435 38 E N -0.045 120.157 120.200 0.003 0.000 2.169 38 E HA -0.278 4.078 4.350 0.010 0.000 0.202 38 E C 1.764 178.365 176.600 0.003 0.000 1.016 38 E CA 1.747 58.148 56.400 0.002 0.000 0.817 38 E CB -0.132 29.569 29.700 0.000 0.000 0.736 38 E HN 0.500 nan 8.360 nan 0.000 0.462 39 D N 0.106 120.508 120.400 0.004 0.000 2.097 39 D HA -0.120 4.526 4.640 0.010 0.000 0.197 39 D C 1.798 178.103 176.300 0.008 0.000 0.984 39 D CA 0.989 54.992 54.000 0.005 0.000 0.826 39 D CB -0.133 40.670 40.800 0.005 0.000 0.973 39 D HN 0.011 nan 8.370 nan 0.000 0.460 40 K N 0.460 120.865 120.400 0.009 0.000 2.063 40 K HA -0.095 4.231 4.320 0.010 0.000 0.208 40 K C 1.926 178.533 176.600 0.013 0.000 1.048 40 K CA 0.661 56.955 56.287 0.011 0.000 0.928 40 K CB -0.078 32.428 32.500 0.010 0.000 0.713 40 K HN -0.090 nan 8.250 nan 0.000 0.442 41 V N 1.098 121.018 119.914 0.010 0.000 2.469 41 V HA -0.249 3.877 4.120 0.010 0.000 0.251 41 V C 2.122 178.222 176.094 0.010 0.000 1.064 41 V CA 2.026 64.331 62.300 0.009 0.000 1.066 41 V CB -0.383 31.443 31.823 0.005 0.000 0.667 41 V HN 0.419 nan 8.190 nan 0.000 0.461 42 E N -0.001 120.205 120.200 0.009 0.000 2.060 42 E HA -0.200 4.157 4.350 0.010 0.000 0.189 42 E C 2.248 178.859 176.600 0.017 0.000 0.974 42 E CA 1.065 57.468 56.400 0.006 0.000 0.808 42 E CB 0.058 29.760 29.700 0.003 0.000 0.768 42 E HN 0.886 nan 8.360 nan 0.000 0.453 43 E N 0.421 120.635 120.200 0.024 0.000 2.152 43 E HA -0.153 4.203 4.350 0.010 0.000 0.192 43 E C 2.077 178.708 176.600 0.051 0.000 0.983 43 E CA 0.693 57.117 56.400 0.040 0.000 0.818 43 E CB -0.296 29.424 29.700 0.034 0.000 0.758 43 E HN 0.225 nan 8.360 nan 0.000 0.467 44 L N 0.672 121.918 121.223 0.039 0.000 2.017 44 L HA -0.142 4.204 4.340 0.010 0.000 0.208 44 L C 2.639 179.539 176.870 0.050 0.000 1.073 44 L CA 1.069 55.934 54.840 0.042 0.000 0.745 44 L CB -0.400 41.676 42.059 0.029 0.000 0.894 44 L HN 0.237 nan 8.230 nan 0.000 0.432 45 L N -0.952 120.294 121.223 0.038 0.000 2.129 45 L HA -0.275 4.071 4.340 0.010 0.000 0.212 45 L C 2.790 179.696 176.870 0.060 0.000 1.087 45 L CA 1.394 56.256 54.840 0.037 0.000 0.757 45 L CB -0.393 41.672 42.059 0.010 0.000 0.896 45 L HN 0.300 nan 8.230 nan 0.000 0.434 46 S N -0.324 115.418 115.700 0.070 0.000 2.348 46 S HA -0.134 4.342 4.470 0.010 0.000 0.219 46 S C 1.973 176.700 174.600 0.212 0.000 1.033 46 S CA 0.854 59.118 58.200 0.106 0.000 0.974 46 S CB 0.068 63.343 63.200 0.126 0.000 0.868 46 S HN 0.279 nan 8.310 nan 0.000 0.459 47 K N 1.014 121.531 120.400 0.195 0.000 2.044 47 K HA -0.108 4.218 4.320 0.010 0.000 0.210 47 K C 1.972 178.664 176.600 0.154 0.000 1.049 47 K CA 1.754 58.158 56.287 0.196 0.000 0.927 47 K CB -0.372 32.193 32.500 0.108 0.000 0.713 47 K HN 0.327 nan 8.250 nan 0.000 0.443 48 N N 0.381 119.145 118.700 0.107 0.000 2.166 48 N HA -0.195 4.551 4.740 0.010 0.000 0.186 48 N C 1.605 177.156 175.510 0.068 0.000 1.019 48 N CA 1.116 54.210 53.050 0.073 0.000 0.856 48 N CB -0.472 38.050 38.487 0.058 0.000 0.993 48 N HN 0.295 nan 8.380 nan 0.000 0.426 49 Y N 0.848 121.119 120.300 -0.048 0.000 2.181 49 Y HA -0.185 4.370 4.550 0.009 0.000 0.288 49 Y C 2.115 177.937 175.900 -0.130 0.000 1.146 49 Y CA 1.803 59.832 58.100 -0.118 0.000 1.164 49 Y CB -0.484 37.858 38.460 -0.196 0.000 0.982 49 Y HN 0.219 nan 8.280 nan 0.000 0.515 50 H N -0.487 118.575 119.070 -0.012 0.000 2.389 50 H HA -0.096 4.465 4.556 0.009 0.000 0.299 50 H C 2.185 177.439 175.328 -0.123 0.000 1.081 50 H CA 1.813 57.804 56.048 -0.095 0.000 1.345 50 H CB -0.121 29.660 29.762 0.033 0.000 1.393 50 H HN 0.323 nan 8.280 nan 0.000 0.520 51 L N 0.232 121.480 121.223 0.042 0.000 2.027 51 L HA -0.158 4.188 4.340 0.010 0.000 0.206 51 L C 2.246 179.084 176.870 -0.053 0.000 1.074 51 L CA 1.299 56.141 54.840 0.003 0.000 0.745 51 L CB -0.296 41.774 42.059 0.018 0.000 0.898 51 L HN 0.337 nan 8.230 nan 0.000 0.433 52 E N 0.003 120.147 120.200 -0.093 0.000 2.130 52 E HA -0.284 4.072 4.350 0.010 0.000 0.196 52 E C 1.843 178.349 176.600 -0.158 0.000 0.998 52 E CA 1.690 58.020 56.400 -0.117 0.000 0.806 52 E CB -0.108 29.516 29.700 -0.126 0.000 0.738 52 E HN 0.403 nan 8.360 nan 0.000 0.459 53 N N 0.272 118.824 118.700 -0.247 0.000 2.171 53 N HA -0.188 4.559 4.740 0.010 0.000 0.184 53 N C 1.732 177.172 175.510 -0.116 0.000 1.021 53 N CA 1.220 54.125 53.050 -0.240 0.000 0.854 53 N CB 0.097 38.373 38.487 -0.352 0.000 0.994 53 N HN 0.002 nan 8.380 nan 0.000 0.426 54 E N -0.115 120.038 120.200 -0.079 0.000 2.077 54 E HA -0.106 4.251 4.350 0.010 0.000 0.193 54 E C 1.786 178.363 176.600 -0.038 0.000 0.989 54 E CA 1.005 57.381 56.400 -0.040 0.000 0.800 54 E CB -0.347 29.341 29.700 -0.020 0.000 0.746 54 E HN 0.162 nan 8.360 nan 0.000 0.452 55 V N 0.957 120.846 119.914 -0.043 0.000 2.287 55 V HA -0.327 3.799 4.120 0.010 0.000 0.248 55 V C 2.402 178.475 176.094 -0.035 0.000 1.053 55 V CA 2.021 64.301 62.300 -0.034 0.000 1.027 55 V CB -1.088 30.716 31.823 -0.032 0.000 0.646 55 V HN 0.495 nan 8.190 nan 0.000 0.447 56 A N -0.059 122.732 122.820 -0.048 0.000 1.908 56 A HA -0.272 4.054 4.320 0.010 0.000 0.218 56 A C 2.338 179.903 177.584 -0.032 0.000 1.181 56 A CA 2.174 54.185 52.037 -0.042 0.000 0.627 56 A CB -0.523 18.443 19.000 -0.057 0.000 0.818 56 A HN 0.552 nan 8.150 nan 0.000 0.445 57 R N -0.688 119.791 120.500 -0.034 0.000 2.115 57 R HA 0.082 4.428 4.340 0.010 0.000 0.230 57 R C 1.883 178.173 176.300 -0.017 0.000 1.111 57 R CA 1.199 57.285 56.100 -0.023 0.000 0.976 57 R CB -0.342 29.945 30.300 -0.021 0.000 0.870 57 R HN 0.492 nan 8.270 nan 0.000 0.445 58 L N -0.222 120.990 121.223 -0.018 0.000 2.341 58 L HA 0.005 4.351 4.340 0.010 0.000 0.214 58 L C 2.181 179.044 176.870 -0.012 0.000 1.115 58 L CA 0.848 55.680 54.840 -0.014 0.000 0.820 58 L CB -0.101 41.950 42.059 -0.013 0.000 0.944 58 L HN 0.125 nan 8.230 nan 0.000 0.452 59 R N -0.137 120.355 120.500 -0.014 0.000 2.246 59 R HA 0.037 4.384 4.340 0.010 0.000 0.199 59 R C 1.113 177.406 176.300 -0.012 0.000 0.984 59 R CA 0.145 56.237 56.100 -0.013 0.000 1.015 59 R CB 0.198 30.490 30.300 -0.014 0.000 0.930 59 R HN 0.286 nan 8.270 nan 0.000 0.475 60 S N 0.886 116.578 115.700 -0.012 0.000 2.560 60 S HA 0.257 4.733 4.470 0.010 0.000 0.284 60 S C 0.266 174.860 174.600 -0.009 0.000 1.327 60 S CA -0.603 57.591 58.200 -0.010 0.000 1.055 60 S CB 1.298 64.492 63.200 -0.009 0.000 0.868 60 S HN 0.226 nan 8.310 nan 0.000 0.506 61 A N 4.447 127.262 122.820 -0.009 0.000 2.407 61 A HA 0.627 4.954 4.320 0.010 0.000 0.248 61 A C -1.266 176.312 177.584 -0.009 0.000 1.082 61 A CA -1.289 50.742 52.037 -0.010 0.000 0.785 61 A CB -0.617 18.376 19.000 -0.012 0.000 1.020 61 A HN 0.874 nan 8.150 nan 0.000 0.489 62 P HA 0.560 nan 4.420 nan 0.000 0.279 62 P C -0.958 176.334 177.300 -0.013 0.000 1.276 62 P CA -0.388 62.706 63.100 -0.009 0.000 0.801 62 P CB 0.692 32.386 31.700 -0.009 0.000 1.127 63 L N -0.142 121.074 121.223 -0.011 0.000 2.330 63 L HA 0.484 4.830 4.340 0.010 0.000 0.271 63 L C -0.080 176.782 176.870 -0.014 0.000 1.013 63 L CA -1.294 53.537 54.840 -0.015 0.000 0.816 63 L CB 1.529 43.583 42.059 -0.009 0.000 1.287 63 L HN 0.215 nan 8.230 nan 0.000 0.435 64 L N 2.070 123.281 121.223 -0.021 0.000 2.307 64 L HA 0.517 4.864 4.340 0.010 0.000 0.284 64 L C -0.413 176.452 176.870 -0.007 0.000 1.023 64 L CA -0.246 54.585 54.840 -0.016 0.000 0.810 64 L CB 1.731 43.770 42.059 -0.033 0.000 1.231 64 L HN 0.224 nan 8.230 nan 0.000 0.423 65 V N 4.921 124.837 119.914 0.004 0.000 2.607 65 V HA 0.859 4.985 4.120 0.010 0.000 0.289 65 V C 0.748 176.855 176.094 0.021 0.000 1.053 65 V CA 0.306 62.613 62.300 0.011 0.000 0.996 65 V CB 0.742 32.572 31.823 0.012 0.000 0.995 65 V HN 1.004 nan 8.190 nan 0.000 0.476 66 G N 2.630 111.445 108.800 0.024 0.000 2.663 66 G HA2 0.642 4.608 3.960 0.010 0.000 0.299 66 G HA3 0.642 4.608 3.960 0.010 0.000 0.299 66 G C -1.839 173.080 174.900 0.031 0.000 1.372 66 G CA -0.502 44.621 45.100 0.037 0.000 0.781 66 G HN 0.538 nan 8.290 nan 0.000 0.491 67 V N 0.157 120.093 119.914 0.036 0.000 2.540 67 V HA 0.448 4.574 4.120 0.010 0.000 0.302 67 V C 0.160 176.273 176.094 0.031 0.000 1.035 67 V CA -0.751 61.566 62.300 0.028 0.000 0.873 67 V CB 1.725 33.562 31.823 0.024 0.000 0.992 67 V HN 0.620 nan 8.190 nan 0.000 0.428 68 V N 3.640 123.569 119.914 0.025 0.000 2.529 68 V HA 0.074 4.200 4.120 0.010 0.000 0.292 68 V C 1.398 177.505 176.094 0.021 0.000 1.028 68 V CA 1.193 63.507 62.300 0.025 0.000 1.074 68 V CB 1.162 32.997 31.823 0.019 0.000 0.958 68 V HN 1.103 nan 8.190 nan 0.000 0.481 69 S N 2.939 118.653 115.700 0.023 0.000 2.412 69 S HA 0.071 4.547 4.470 0.010 0.000 0.223 69 S C 0.444 175.051 174.600 0.012 0.000 1.048 69 S CA 0.771 58.981 58.200 0.016 0.000 0.954 69 S CB 0.104 63.313 63.200 0.015 0.000 0.840 69 S HN 1.014 nan 8.310 nan 0.000 0.503 70 D N -0.392 120.016 120.400 0.014 0.000 2.683 70 D HA 0.206 4.852 4.640 0.010 0.000 0.246 70 D C -1.161 175.146 176.300 0.012 0.000 1.238 70 D CA -0.649 53.357 54.000 0.011 0.000 0.759 70 D CB 0.517 41.321 40.800 0.007 0.000 1.349 70 D HN 0.192 nan 8.370 nan 0.000 0.426 71 I N 0.768 121.344 120.570 0.010 0.000 2.437 71 I HA 0.373 4.549 4.170 0.010 0.000 0.298 71 I C 0.264 176.386 176.117 0.008 0.000 0.984 71 I CA -0.780 60.526 61.300 0.010 0.000 1.214 71 I CB 1.540 39.545 38.000 0.008 0.000 1.365 71 I HN 0.322 nan 8.210 nan 0.000 0.469 72 L N 3.449 124.677 121.223 0.008 0.000 2.334 72 L HA 0.337 4.683 4.340 0.010 0.000 0.275 72 L C 1.699 178.572 176.870 0.005 0.000 1.036 72 L CA -0.310 54.534 54.840 0.007 0.000 0.807 72 L CB 1.527 43.591 42.059 0.008 0.000 1.231 72 L HN 0.837 nan 8.230 nan 0.000 0.438 73 E N 1.351 121.553 120.200 0.004 0.000 2.208 73 E HA -0.288 4.068 4.350 0.010 0.000 0.202 73 E C 1.144 177.746 176.600 0.002 0.000 1.014 73 E CA 1.986 58.388 56.400 0.003 0.000 0.819 73 E CB -0.743 28.959 29.700 0.002 0.000 0.735 73 E HN 0.875 nan 8.360 nan 0.000 0.469 74 D N -2.235 118.167 120.400 0.003 0.000 2.339 74 D HA 0.274 4.920 4.640 0.010 0.000 0.217 74 D C 1.405 177.705 176.300 0.000 0.000 1.050 74 D CA 0.861 54.862 54.000 0.001 0.000 0.856 74 D CB -0.079 40.722 40.800 0.002 0.000 0.922 74 D HN 0.971 nan 8.370 nan 0.000 0.518 75 G N 0.480 109.281 108.800 0.001 0.000 2.143 75 G HA2 -0.309 3.657 3.960 0.010 0.000 0.249 75 G HA3 -0.309 3.657 3.960 0.010 0.000 0.249 75 G C 0.177 175.077 174.900 0.000 0.000 0.981 75 G CA -0.095 45.005 45.100 0.000 0.000 0.665 75 G HN 0.458 nan 8.290 nan 0.000 0.528 76 R N -0.685 119.817 120.500 0.004 0.000 2.486 76 R HA 0.658 5.005 4.340 0.010 0.000 0.286 76 R C -0.026 176.282 176.300 0.013 0.000 0.999 76 R CA -0.581 55.524 56.100 0.007 0.000 0.993 76 R CB 1.857 32.163 30.300 0.010 0.000 1.084 76 R HN 0.091 nan 8.270 nan 0.000 0.487 77 V N 2.506 122.431 119.914 0.018 0.000 2.628 77 V HA 0.342 4.468 4.120 0.010 0.000 0.306 77 V C -0.325 175.791 176.094 0.037 0.000 1.045 77 V CA -0.897 61.416 62.300 0.022 0.000 0.905 77 V CB 2.095 33.930 31.823 0.019 0.000 0.997 77 V HN 0.421 nan 8.190 nan 0.000 0.436 78 V N 4.598 124.534 119.914 0.036 0.000 2.407 78 V HA 0.451 4.577 4.120 0.010 0.000 0.278 78 V C -0.136 175.990 176.094 0.054 0.000 1.037 78 V CA -0.285 62.044 62.300 0.048 0.000 0.900 78 V CB 1.647 33.487 31.823 0.029 0.000 0.983 78 V HN 0.614 nan 8.190 nan 0.000 0.459 79 V N 5.047 125.015 119.914 0.090 0.000 2.628 79 V HA 0.430 4.556 4.120 0.010 0.000 0.306 79 V C 0.002 176.164 176.094 0.115 0.000 1.045 79 V CA -1.070 61.286 62.300 0.093 0.000 0.905 79 V CB 2.055 33.939 31.823 0.102 0.000 0.997 79 V HN 0.844 nan 8.190 nan 0.000 0.436 80 K N 2.803 123.250 120.400 0.078 0.000 2.267 80 K HA 0.371 4.697 4.320 0.010 0.000 0.282 80 K C 0.190 176.853 176.600 0.105 0.000 1.078 80 K CA 0.010 56.340 56.287 0.071 0.000 0.903 80 K CB 0.871 33.392 32.500 0.034 0.000 1.111 80 K HN 0.722 nan 8.250 nan 0.000 0.475 81 S N 2.039 117.846 115.700 0.178 0.000 2.572 81 S HA -0.027 4.449 4.470 0.010 0.000 0.279 81 S C 1.252 175.913 174.600 0.101 0.000 1.341 81 S CA -0.108 58.197 58.200 0.175 0.000 1.043 81 S CB 0.686 64.075 63.200 0.315 0.000 0.887 81 S HN 0.771 nan 8.310 nan 0.000 0.516 82 S N 2.235 117.977 115.700 0.071 0.000 2.474 82 S HA -0.107 4.369 4.470 0.010 0.000 0.235 82 S C 1.768 176.399 174.600 0.052 0.000 0.997 82 S CA 1.165 59.394 58.200 0.048 0.000 0.949 82 S CB -1.070 62.150 63.200 0.033 0.000 0.766 82 S HN 0.938 nan 8.310 nan 0.000 0.517 83 T N -2.210 112.389 114.554 0.074 0.000 3.155 83 T HA 0.408 4.764 4.350 0.010 0.000 0.264 83 T C 1.573 176.315 174.700 0.070 0.000 1.160 83 T CA 1.101 63.247 62.100 0.076 0.000 1.075 83 T CB -0.536 68.394 68.868 0.103 0.000 0.921 83 T HN 0.973 nan 8.240 nan 0.000 0.533 84 G N 1.397 110.234 108.800 0.061 0.000 3.102 84 G HA2 -0.106 3.860 3.960 0.010 0.000 0.200 84 G HA3 -0.106 3.860 3.960 0.010 0.000 0.200 84 G C -2.395 172.500 174.900 -0.009 0.000 1.685 84 G CA -0.355 44.760 45.100 0.025 0.000 1.299 84 G HN 0.649 nan 8.290 nan 0.000 0.576 85 P HA 0.475 nan 4.420 nan 0.000 0.274 85 P C -0.536 176.605 177.300 -0.265 0.000 1.256 85 P CA -0.024 62.938 63.100 -0.230 0.000 0.795 85 P CB 0.527 31.946 31.700 -0.468 0.000 1.038 86 K N 0.607 120.787 120.400 -0.366 0.000 2.164 86 K HA 0.582 4.908 4.320 0.010 0.000 0.258 86 K C -0.766 175.579 176.600 -0.425 0.000 0.951 86 K CA -0.281 55.870 56.287 -0.226 0.000 0.844 86 K CB 0.904 33.331 32.500 -0.120 0.000 1.099 86 K HN 0.345 nan 8.250 nan 0.000 0.435 87 F N 0.156 120.104 119.950 -0.003 0.000 2.603 87 F HA 0.329 4.863 4.527 0.011 0.000 0.317 87 F C -0.252 175.545 175.800 -0.004 0.000 1.066 87 F CA -1.179 56.819 58.000 -0.004 0.000 0.941 87 F CB 1.634 40.632 39.000 -0.004 0.000 1.291 87 F HN 0.030 nan 8.300 nan 0.000 0.472 88 V N 3.463 123.502 119.914 0.209 0.000 2.383 88 V HA 0.627 4.753 4.120 0.010 0.000 0.275 88 V C -0.448 175.707 176.094 0.103 0.000 1.036 88 V CA -0.570 61.798 62.300 0.113 0.000 0.889 88 V CB 1.129 32.994 31.823 0.069 0.000 0.985 88 V HN 0.617 nan 8.190 nan 0.000 0.459 89 V N 2.630 122.583 119.914 0.064 0.000 3.102 89 V HA 0.734 4.860 4.120 0.010 0.000 0.312 89 V C -0.409 175.688 176.094 0.005 0.000 1.135 89 V CA -1.026 61.289 62.300 0.025 0.000 1.022 89 V CB 2.421 34.248 31.823 0.006 0.000 1.056 89 V HN 0.629 nan 8.190 nan 0.000 0.436 90 N N 1.421 120.112 118.700 -0.014 0.000 2.408 90 N HA 0.636 5.383 4.740 0.010 0.000 0.260 90 N C -0.119 175.373 175.510 -0.030 0.000 1.242 90 N CA 0.233 53.270 53.050 -0.023 0.000 0.959 90 N CB 1.426 39.892 38.487 -0.034 0.000 1.201 90 N HN 1.109 nan 8.380 nan 0.000 0.511 91 T N -3.315 111.217 114.554 -0.036 0.000 2.887 91 T HA 0.349 4.705 4.350 0.010 0.000 0.288 91 T C 0.151 174.809 174.700 -0.070 0.000 1.021 91 T CA -0.912 61.165 62.100 -0.040 0.000 1.000 91 T CB 1.471 70.324 68.868 -0.025 0.000 1.034 91 T HN 0.283 nan 8.240 nan 0.000 0.467 92 S N 1.263 116.914 115.700 -0.080 0.000 2.552 92 S HA -0.010 4.466 4.470 0.010 0.000 0.289 92 S C 1.719 176.216 174.600 -0.173 0.000 1.304 92 S CA -0.078 58.030 58.200 -0.154 0.000 1.063 92 S CB 0.293 63.427 63.200 -0.111 0.000 0.848 92 S HN 0.884 nan 8.310 nan 0.000 0.499 93 Q N 3.523 123.145 119.800 -0.297 0.000 2.297 93 Q HA -0.175 4.171 4.340 0.010 0.000 0.208 93 Q C 0.413 176.343 176.000 -0.116 0.000 0.981 93 Q CA 1.715 57.381 55.803 -0.229 0.000 0.876 93 Q CB -0.509 28.061 28.738 -0.279 0.000 0.921 93 Q HN 0.940 nan 8.270 nan 0.000 0.446 94 Y N 0.772 121.071 120.300 -0.002 0.000 2.529 94 Y HA 0.293 4.844 4.550 0.001 0.000 0.290 94 Y C 0.818 176.717 175.900 -0.001 0.000 1.177 94 Y CA -0.837 57.262 58.100 -0.001 0.000 1.305 94 Y CB 0.150 38.609 38.460 -0.002 0.000 1.047 94 Y HN 0.072 nan 8.280 nan 0.000 0.522 95 I N 1.518 122.149 120.570 0.101 0.000 2.365 95 I HA 0.029 4.205 4.170 0.010 0.000 0.291 95 I C 0.264 176.412 176.117 0.051 0.000 1.004 95 I CA -0.672 60.669 61.300 0.069 0.000 1.311 95 I CB 0.925 38.945 38.000 0.033 0.000 1.401 95 I HN 0.059 nan 8.210 nan 0.000 0.491 96 N N 5.658 124.386 118.700 0.047 0.000 2.412 96 N HA -0.035 4.712 4.740 0.010 0.000 0.279 96 N C 1.131 176.655 175.510 0.023 0.000 1.287 96 N CA 0.772 53.842 53.050 0.032 0.000 0.948 96 N CB 0.727 39.231 38.487 0.027 0.000 1.255 96 N HN 0.684 nan 8.380 nan 0.000 0.485 97 E N 1.679 121.891 120.200 0.019 0.000 2.273 97 E HA -0.242 4.114 4.350 0.010 0.000 0.198 97 E C 1.512 178.119 176.600 0.012 0.000 1.002 97 E CA 1.630 58.038 56.400 0.013 0.000 0.828 97 E CB -0.896 28.810 29.700 0.009 0.000 0.747 97 E HN 0.697 nan 8.360 nan 0.000 0.491 98 E N -0.038 120.169 120.200 0.013 0.000 2.070 98 E HA -0.246 4.110 4.350 0.010 0.000 0.197 98 E C 2.094 178.701 176.600 0.011 0.000 1.004 98 E CA 1.665 58.072 56.400 0.011 0.000 0.805 98 E CB -0.384 29.323 29.700 0.011 0.000 0.744 98 E HN 0.886 nan 8.360 nan 0.000 0.451 99 E N -0.693 119.515 120.200 0.013 0.000 2.338 99 E HA 0.022 4.378 4.350 0.010 0.000 0.197 99 E C 0.542 177.149 176.600 0.012 0.000 1.007 99 E CA 0.151 56.559 56.400 0.013 0.000 0.849 99 E CB -0.061 29.648 29.700 0.015 0.000 0.774 99 E HN 0.371 nan 8.360 nan 0.000 0.506 100 L N 3.164 124.394 121.223 0.012 0.000 2.454 100 L HA 0.141 4.487 4.340 0.010 0.000 0.284 100 L C 0.177 177.053 176.870 0.011 0.000 1.139 100 L CA 0.089 54.936 54.840 0.012 0.000 0.911 100 L CB -0.300 41.765 42.059 0.011 0.000 1.262 100 L HN 0.047 nan 8.230 nan 0.000 0.453 101 K N 3.087 123.493 120.400 0.011 0.000 2.509 101 K HA 0.684 5.010 4.320 0.010 0.000 0.266 101 K C -3.009 173.597 176.600 0.010 0.000 0.987 101 K CA -2.300 53.993 56.287 0.010 0.000 0.868 101 K CB 1.510 34.015 32.500 0.009 0.000 1.421 101 K HN -0.084 nan 8.250 nan 0.000 0.444 102 P HA -0.036 nan 4.420 nan 0.000 0.265 102 P C 0.635 177.941 177.300 0.010 0.000 1.187 102 P CA 1.710 64.816 63.100 0.010 0.000 0.766 102 P CB 0.342 32.047 31.700 0.008 0.000 0.820 103 G N 1.451 110.258 108.800 0.011 0.000 2.234 103 G HA2 -0.254 3.712 3.960 0.010 0.000 0.260 103 G HA3 -0.254 3.712 3.960 0.010 0.000 0.260 103 G C 0.483 175.390 174.900 0.012 0.000 0.987 103 G CA 0.057 45.164 45.100 0.011 0.000 0.625 103 G HN 0.871 nan 8.290 nan 0.000 0.532 104 A N 0.456 123.283 122.820 0.012 0.000 2.520 104 A HA 0.551 4.877 4.320 0.010 0.000 0.245 104 A C 0.780 178.373 177.584 0.014 0.000 1.072 104 A CA 0.897 52.941 52.037 0.013 0.000 0.761 104 A CB 0.096 19.104 19.000 0.013 0.000 1.004 104 A HN 0.765 nan 8.150 nan 0.000 0.499 105 R N 1.812 122.320 120.500 0.013 0.000 2.298 105 R HA 0.445 4.791 4.340 0.010 0.000 0.310 105 R C -0.396 175.912 176.300 0.014 0.000 1.068 105 R CA -0.071 56.038 56.100 0.014 0.000 0.957 105 R CB 0.382 30.689 30.300 0.012 0.000 1.003 105 R HN 0.729 nan 8.270 nan 0.000 0.454 106 V N 0.735 120.658 119.914 0.015 0.000 3.001 106 V HA 0.904 5.030 4.120 0.010 0.000 0.314 106 V C -0.713 175.386 176.094 0.009 0.000 1.099 106 V CA -1.168 61.139 62.300 0.012 0.000 0.989 106 V CB 1.878 33.709 31.823 0.013 0.000 1.040 106 V HN 0.837 nan 8.190 nan 0.000 0.434 107 A N 3.513 126.336 122.820 0.005 0.000 2.318 107 A HA 0.901 5.227 4.320 0.010 0.000 0.317 107 A C -0.792 176.786 177.584 -0.010 0.000 1.159 107 A CA -0.666 51.371 52.037 -0.000 0.000 0.799 107 A CB 0.862 19.864 19.000 0.003 0.000 1.194 107 A HN 0.947 nan 8.150 nan 0.000 0.479 108 L N 2.476 123.686 121.223 -0.023 0.000 2.346 108 L HA 0.409 4.755 4.340 0.010 0.000 0.276 108 L C 0.492 177.331 176.870 -0.050 0.000 1.006 108 L CA -1.027 53.787 54.840 -0.044 0.000 0.817 108 L CB 1.582 43.601 42.059 -0.067 0.000 1.272 108 L HN 0.813 nan 8.230 nan 0.000 0.421 109 N N 2.215 120.882 118.700 -0.055 0.000 2.412 109 N HA -0.100 4.646 4.740 0.010 0.000 0.254 109 N C 0.534 175.998 175.510 -0.077 0.000 1.232 109 N CA 0.522 53.539 53.050 -0.055 0.000 0.880 109 N CB 1.269 39.724 38.487 -0.054 0.000 1.076 109 N HN 0.770 nan 8.380 nan 0.000 0.458 110 Q N 1.852 121.615 119.800 -0.063 0.000 2.187 110 Q HA -0.112 4.234 4.340 0.010 0.000 0.199 110 Q C 0.831 176.779 176.000 -0.087 0.000 0.957 110 Q CA 0.917 56.678 55.803 -0.070 0.000 0.857 110 Q CB 0.278 28.989 28.738 -0.045 0.000 0.929 110 Q HN 0.621 nan 8.270 nan 0.000 0.453 111 Q N -0.460 119.295 119.800 -0.074 0.000 2.061 111 Q HA -0.050 4.296 4.340 0.010 0.000 0.195 111 Q C 2.139 178.079 176.000 -0.100 0.000 0.967 111 Q CA 1.975 57.733 55.803 -0.074 0.000 0.829 111 Q CB -0.493 28.215 28.738 -0.049 0.000 0.900 111 Q HN 0.501 nan 8.270 nan 0.000 0.450 112 T N -2.038 112.459 114.554 -0.095 0.000 3.065 112 T HA 0.180 4.536 4.350 0.010 0.000 0.252 112 T C 1.145 175.758 174.700 -0.144 0.000 1.099 112 T CA 0.036 62.076 62.100 -0.100 0.000 1.063 112 T CB 0.059 68.884 68.868 -0.072 0.000 0.948 112 T HN 0.268 nan 8.240 nan 0.000 0.506 113 L N -0.638 120.483 121.223 -0.171 0.000 4.429 113 L HA -0.189 4.158 4.340 0.010 0.000 0.422 113 L C 0.829 177.622 176.870 -0.129 0.000 1.149 113 L CA 0.010 54.721 54.840 -0.215 0.000 0.972 113 L CB -2.522 39.278 42.059 -0.433 0.000 2.059 113 L HN 0.601 nan 8.230 nan 0.000 0.870 114 A N 0.668 123.434 122.820 -0.090 0.000 2.477 114 A HA 0.438 4.765 4.320 0.010 0.000 0.246 114 A C 0.608 178.162 177.584 -0.050 0.000 1.078 114 A CA -0.204 51.795 52.037 -0.062 0.000 0.770 114 A CB 0.135 19.099 19.000 -0.060 0.000 1.011 114 A HN 0.291 nan 8.150 nan 0.000 0.494 115 I N 3.645 124.194 120.570 -0.035 0.000 2.578 115 I HA -0.014 4.162 4.170 0.010 0.000 0.286 115 I C 0.803 176.909 176.117 -0.018 0.000 1.126 115 I CA 0.001 61.289 61.300 -0.021 0.000 1.380 115 I CB 0.408 38.402 38.000 -0.010 0.000 1.408 115 I HN 0.453 nan 8.210 nan 0.000 0.532 116 V N 5.980 125.889 119.914 -0.009 0.000 2.795 116 V HA 0.069 4.195 4.120 0.010 0.000 0.243 116 V C 0.546 176.657 176.094 0.028 0.000 1.069 116 V CA 0.901 63.205 62.300 0.006 0.000 1.089 116 V CB -0.197 31.629 31.823 0.006 0.000 0.756 116 V HN 0.793 nan 8.190 nan 0.000 0.471 117 N N -1.416 117.297 118.700 0.021 0.000 2.277 117 N HA 0.534 5.281 4.740 0.010 0.000 0.286 117 N C -1.447 174.074 175.510 0.019 0.000 1.140 117 N CA -0.538 52.528 53.050 0.026 0.000 0.799 117 N CB 3.050 41.550 38.487 0.022 0.000 1.596 117 N HN -0.123 nan 8.380 nan 0.000 0.473 118 V N 2.259 122.186 119.914 0.021 0.000 2.439 118 V HA 0.393 4.519 4.120 0.010 0.000 0.282 118 V C -0.106 175.997 176.094 0.015 0.000 1.039 118 V CA -0.521 61.789 62.300 0.017 0.000 0.913 118 V CB 0.904 32.737 31.823 0.018 0.000 0.983 118 V HN 0.438 nan 8.190 nan 0.000 0.460 119 L N 6.585 127.816 121.223 0.013 0.000 2.334 119 L HA 0.530 4.876 4.340 0.010 0.000 0.275 119 L C -1.644 175.232 176.870 0.011 0.000 1.036 119 L CA -1.785 53.062 54.840 0.012 0.000 0.807 119 L CB 1.315 43.380 42.059 0.010 0.000 1.231 119 L HN 0.468 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 0.008 0.000 0.800 120 P CB 0.000 31.704 31.700 0.007 0.000 0.726