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 2wg5_1_D DATA FIRST_RESID 34 DATA SEQUENCE MKQLEDKVEE LLSKNYHLEN EVARLRSPPL 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 0.002 0.000 0.988 34 M CB 0.000 32.601 32.600 0.001 0.000 1.302 35 K N 0.859 121.260 120.400 0.001 0.000 2.155 35 K HA -0.015 4.305 4.320 0.001 0.000 0.203 35 K C 1.537 178.138 176.600 0.002 0.000 1.052 35 K CA 1.867 58.154 56.287 0.001 0.000 0.948 35 K CB -0.070 32.430 32.500 0.001 0.000 0.728 35 K HN 0.654 nan 8.250 nan 0.000 0.448 36 Q N 0.364 120.165 119.800 0.003 0.000 2.061 36 Q HA -0.132 4.209 4.340 0.001 0.000 0.204 36 Q C 2.302 178.305 176.000 0.004 0.000 0.984 36 Q CA 1.445 57.250 55.803 0.004 0.000 0.846 36 Q CB -0.107 28.633 28.738 0.004 0.000 0.902 36 Q HN 0.258 nan 8.270 nan 0.000 0.421 37 L N 0.440 121.665 121.223 0.004 0.000 2.046 37 L HA -0.219 4.121 4.340 0.001 0.000 0.208 37 L C 2.178 179.051 176.870 0.004 0.000 1.077 37 L CA 1.297 56.139 54.840 0.004 0.000 0.747 37 L CB -0.270 41.791 42.059 0.004 0.000 0.896 37 L HN 0.244 nan 8.230 nan 0.000 0.432 38 E N -0.229 119.972 120.200 0.003 0.000 2.106 38 E HA -0.205 4.146 4.350 0.001 0.000 0.192 38 E C 1.720 178.321 176.600 0.003 0.000 0.984 38 E CA 1.165 57.566 56.400 0.002 0.000 0.806 38 E CB 0.010 29.710 29.700 -0.000 0.000 0.750 38 E HN 0.442 nan 8.360 nan 0.000 0.458 39 D N 0.468 120.871 120.400 0.004 0.000 2.144 39 D HA -0.144 4.496 4.640 0.001 0.000 0.200 39 D C 1.807 178.112 176.300 0.009 0.000 0.978 39 D CA 1.023 55.026 54.000 0.005 0.000 0.833 39 D CB -0.049 40.754 40.800 0.005 0.000 0.961 39 D HN -0.071 nan 8.370 nan 0.000 0.470 40 K N 0.560 120.965 120.400 0.009 0.000 2.057 40 K HA -0.030 4.291 4.320 0.001 0.000 0.206 40 K C 1.894 178.502 176.600 0.014 0.000 1.050 40 K CA 0.476 56.770 56.287 0.012 0.000 0.935 40 K CB -0.395 32.111 32.500 0.011 0.000 0.715 40 K HN -0.070 nan 8.250 nan 0.000 0.439 41 V N 1.085 121.005 119.914 0.010 0.000 2.332 41 V HA -0.242 3.878 4.120 0.001 0.000 0.248 41 V C 2.339 178.440 176.094 0.011 0.000 1.055 41 V CA 2.272 64.578 62.300 0.010 0.000 1.038 41 V CB -0.440 31.387 31.823 0.005 0.000 0.651 41 V HN 0.507 nan 8.190 nan 0.000 0.450 42 E N 0.065 120.270 120.200 0.008 0.000 2.072 42 E HA -0.274 4.076 4.350 0.001 0.000 0.191 42 E C 2.270 178.882 176.600 0.020 0.000 0.985 42 E CA 1.467 57.871 56.400 0.007 0.000 0.801 42 E CB -0.151 29.551 29.700 0.002 0.000 0.750 42 E HN 0.727 nan 8.360 nan 0.000 0.452 43 E N 0.465 120.680 120.200 0.025 0.000 2.058 43 E HA -0.221 4.129 4.350 0.001 0.000 0.194 43 E C 2.216 178.845 176.600 0.049 0.000 0.997 43 E CA 1.280 57.702 56.400 0.037 0.000 0.801 43 E CB -0.129 29.588 29.700 0.029 0.000 0.746 43 E HN 0.354 nan 8.360 nan 0.000 0.450 44 L N 0.488 121.734 121.223 0.039 0.000 2.093 44 L HA -0.161 4.179 4.340 0.001 0.000 0.208 44 L C 2.644 179.545 176.870 0.053 0.000 1.085 44 L CA 0.664 55.530 54.840 0.043 0.000 0.755 44 L CB -0.277 41.801 42.059 0.032 0.000 0.904 44 L HN 0.260 nan 8.230 nan 0.000 0.435 45 L N -1.173 120.075 121.223 0.042 0.000 2.093 45 L HA -0.180 4.160 4.340 0.001 0.000 0.208 45 L C 2.837 179.747 176.870 0.066 0.000 1.085 45 L CA 1.016 55.881 54.840 0.041 0.000 0.755 45 L CB -0.371 41.694 42.059 0.010 0.000 0.904 45 L HN 0.217 nan 8.230 nan 0.000 0.435 46 S N 0.035 115.779 115.700 0.074 0.000 2.356 46 S HA -0.267 4.203 4.470 0.001 0.000 0.223 46 S C 2.110 176.862 174.600 0.252 0.000 1.032 46 S CA 1.784 60.067 58.200 0.138 0.000 1.005 46 S CB -0.088 63.203 63.200 0.152 0.000 0.867 46 S HN 0.337 nan 8.310 nan 0.000 0.449 47 K N 1.128 121.641 120.400 0.188 0.000 2.057 47 K HA -0.126 4.195 4.320 0.001 0.000 0.207 47 K C 2.272 178.960 176.600 0.148 0.000 1.049 47 K CA 1.502 57.898 56.287 0.180 0.000 0.931 47 K CB -0.470 32.093 32.500 0.104 0.000 0.714 47 K HN 0.451 nan 8.250 nan 0.000 0.440 48 N N -0.031 118.735 118.700 0.110 0.000 2.104 48 N HA -0.245 4.495 4.740 0.001 0.000 0.190 48 N C 1.903 177.466 175.510 0.089 0.000 1.024 48 N CA 1.505 54.606 53.050 0.085 0.000 0.853 48 N CB -0.216 38.313 38.487 0.071 0.000 1.008 48 N HN 0.300 nan 8.380 nan 0.000 0.424 49 Y N 1.100 121.367 120.300 -0.054 0.000 2.145 49 Y HA -0.190 4.361 4.550 0.001 0.000 0.286 49 Y C 2.183 177.983 175.900 -0.166 0.000 1.145 49 Y CA 2.099 60.110 58.100 -0.147 0.000 1.148 49 Y CB -0.740 37.568 38.460 -0.252 0.000 0.981 49 Y HN 0.268 nan 8.280 nan 0.000 0.507 50 H N -0.721 118.353 119.070 0.006 0.000 2.357 50 H HA -0.108 4.448 4.556 0.000 0.000 0.301 50 H C 2.246 177.520 175.328 -0.090 0.000 1.082 50 H CA 1.824 57.823 56.048 -0.082 0.000 1.342 50 H CB -0.270 29.503 29.762 0.018 0.000 1.389 50 H HN 0.300 nan 8.280 nan 0.000 0.511 51 L N 0.423 121.685 121.223 0.065 0.000 2.046 51 L HA -0.185 4.156 4.340 0.001 0.000 0.208 51 L C 2.232 179.089 176.870 -0.021 0.000 1.077 51 L CA 1.370 56.226 54.840 0.026 0.000 0.747 51 L CB -0.294 41.790 42.059 0.042 0.000 0.896 51 L HN 0.382 nan 8.230 nan 0.000 0.432 52 E N -0.047 120.116 120.200 -0.061 0.000 2.085 52 E HA -0.213 4.138 4.350 0.001 0.000 0.194 52 E C 1.943 178.466 176.600 -0.128 0.000 0.994 52 E CA 1.260 57.608 56.400 -0.087 0.000 0.801 52 E CB -0.102 29.535 29.700 -0.106 0.000 0.743 52 E HN 0.490 nan 8.360 nan 0.000 0.453 53 N N 0.870 119.441 118.700 -0.216 0.000 2.142 53 N HA -0.180 4.560 4.740 0.001 0.000 0.186 53 N C 1.709 177.163 175.510 -0.094 0.000 1.023 53 N CA 0.899 53.831 53.050 -0.197 0.000 0.852 53 N CB -0.287 38.028 38.487 -0.287 0.000 0.998 53 N HN 0.255 nan 8.380 nan 0.000 0.424 54 E N 0.695 120.860 120.200 -0.058 0.000 2.058 54 E HA -0.124 4.226 4.350 0.001 0.000 0.194 54 E C 1.758 178.346 176.600 -0.019 0.000 0.997 54 E CA 0.963 57.348 56.400 -0.024 0.000 0.801 54 E CB 0.162 29.859 29.700 -0.004 0.000 0.746 54 E HN 0.016 nan 8.360 nan 0.000 0.450 55 V N 1.019 120.923 119.914 -0.016 0.000 2.343 55 V HA -0.265 3.856 4.120 0.001 0.000 0.247 55 V C 2.387 178.476 176.094 -0.009 0.000 1.051 55 V CA 1.726 64.027 62.300 0.001 0.000 1.036 55 V CB -0.744 31.093 31.823 0.023 0.000 0.654 55 V HN 0.432 nan 8.190 nan 0.000 0.451 56 A N -0.023 122.779 122.820 -0.031 0.000 1.883 56 A HA -0.245 4.075 4.320 0.001 0.000 0.217 56 A C 2.390 179.958 177.584 -0.027 0.000 1.186 56 A CA 1.936 53.953 52.037 -0.034 0.000 0.624 56 A CB -0.512 18.455 19.000 -0.054 0.000 0.822 56 A HN 0.498 nan 8.150 nan 0.000 0.444 57 R N -0.712 119.770 120.500 -0.030 0.000 2.073 57 R HA -0.062 4.278 4.340 0.001 0.000 0.234 57 R C 2.082 178.372 176.300 -0.017 0.000 1.134 57 R CA 1.525 57.611 56.100 -0.023 0.000 0.952 57 R CB -0.562 29.724 30.300 -0.023 0.000 0.850 57 R HN 0.518 nan 8.270 nan 0.000 0.433 58 L N 0.172 121.387 121.223 -0.014 0.000 2.131 58 L HA -0.164 4.176 4.340 0.001 0.000 0.210 58 L C 2.103 178.968 176.870 -0.008 0.000 1.092 58 L CA 1.387 56.220 54.840 -0.011 0.000 0.759 58 L CB -0.182 41.874 42.059 -0.005 0.000 0.903 58 L HN 0.147 nan 8.230 nan 0.000 0.435 59 R N -0.654 119.843 120.500 -0.004 0.000 2.334 59 R HA 0.071 4.412 4.340 0.001 0.000 0.216 59 R C 0.937 177.233 176.300 -0.007 0.000 0.905 59 R CA 0.019 56.119 56.100 -0.000 0.000 1.064 59 R CB 0.205 30.512 30.300 0.011 0.000 1.046 59 R HN 0.274 nan 8.270 nan 0.000 0.508 60 S N 1.371 117.064 115.700 -0.012 0.000 2.592 60 S HA 0.294 4.765 4.470 0.001 0.000 0.271 60 S C -2.317 172.275 174.600 -0.013 0.000 1.326 60 S CA -1.470 56.722 58.200 -0.013 0.000 1.024 60 S CB 1.220 64.411 63.200 -0.015 0.000 0.921 60 S HN -0.174 nan 8.310 nan 0.000 0.527 61 P HA 0.203 nan 4.420 nan 0.000 0.267 61 P C -2.324 174.969 177.300 -0.012 0.000 1.201 61 P CA -0.827 62.267 63.100 -0.011 0.000 0.775 61 P CB -0.357 31.337 31.700 -0.009 0.000 0.854 62 P HA 0.258 nan 4.420 nan 0.000 0.285 62 P C -1.114 176.176 177.300 -0.017 0.000 1.259 62 P CA 0.097 63.190 63.100 -0.013 0.000 0.794 62 P CB 0.726 32.419 31.700 -0.012 0.000 0.940 63 L N 2.938 124.151 121.223 -0.016 0.000 2.329 63 L HA 0.407 4.747 4.340 0.001 0.000 0.279 63 L C 0.381 177.240 176.870 -0.019 0.000 1.014 63 L CA -1.376 53.452 54.840 -0.020 0.000 0.814 63 L CB 1.651 43.700 42.059 -0.015 0.000 1.257 63 L HN 0.254 nan 8.230 nan 0.000 0.424 64 L N 3.108 124.314 121.223 -0.028 0.000 2.380 64 L HA 0.306 4.646 4.340 0.001 0.000 0.273 64 L C -0.237 176.624 176.870 -0.015 0.000 1.138 64 L CA 0.271 55.096 54.840 -0.024 0.000 0.832 64 L CB 1.321 43.354 42.059 -0.042 0.000 1.124 64 L HN 0.258 nan 8.230 nan 0.000 0.454 65 V N 5.050 124.962 119.914 -0.004 0.000 2.546 65 V HA 0.791 4.911 4.120 0.001 0.000 0.284 65 V C 0.701 176.802 176.094 0.012 0.000 1.050 65 V CA 0.261 62.563 62.300 0.003 0.000 0.981 65 V CB 0.711 32.537 31.823 0.006 0.000 0.990 65 V HN 0.995 nan 8.190 nan 0.000 0.474 66 G N 2.883 111.692 108.800 0.015 0.000 2.866 66 G HA2 0.702 4.662 3.960 0.001 0.000 0.289 66 G HA3 0.702 4.662 3.960 0.001 0.000 0.289 66 G C -1.754 173.162 174.900 0.026 0.000 1.396 66 G CA -0.555 44.563 45.100 0.029 0.000 0.848 66 G HN 0.554 nan 8.290 nan 0.000 0.515 67 V N 0.150 120.084 119.914 0.033 0.000 2.577 67 V HA 0.392 4.512 4.120 0.001 0.000 0.303 67 V C 0.069 176.181 176.094 0.030 0.000 1.042 67 V CA -0.743 61.573 62.300 0.026 0.000 0.872 67 V CB 1.646 33.483 31.823 0.023 0.000 0.998 67 V HN 0.628 nan 8.190 nan 0.000 0.423 68 V N 3.473 123.402 119.914 0.024 0.000 2.599 68 V HA 0.084 4.205 4.120 0.001 0.000 0.300 68 V C 1.416 177.523 176.094 0.021 0.000 1.034 68 V CA 1.293 63.608 62.300 0.024 0.000 1.115 68 V CB 1.280 33.114 31.823 0.018 0.000 0.934 68 V HN 1.105 nan 8.190 nan 0.000 0.485 69 S N 2.696 118.410 115.700 0.023 0.000 2.452 69 S HA 0.096 4.566 4.470 0.001 0.000 0.225 69 S C 0.403 175.010 174.600 0.012 0.000 1.057 69 S CA 0.696 58.906 58.200 0.017 0.000 0.949 69 S CB 0.124 63.334 63.200 0.016 0.000 0.836 69 S HN 1.011 nan 8.310 nan 0.000 0.518 70 D N -0.305 120.103 120.400 0.014 0.000 2.694 70 D HA 0.221 4.861 4.640 0.001 0.000 0.260 70 D C -1.345 174.962 176.300 0.011 0.000 1.250 70 D CA -0.629 53.377 54.000 0.010 0.000 0.763 70 D CB 0.577 41.381 40.800 0.007 0.000 1.311 70 D HN 0.174 nan 8.370 nan 0.000 0.420 71 I N 1.107 121.682 120.570 0.008 0.000 2.378 71 I HA 0.341 4.511 4.170 0.001 0.000 0.291 71 I C 0.311 176.432 176.117 0.006 0.000 0.992 71 I CA -0.680 60.624 61.300 0.007 0.000 1.154 71 I CB 1.481 39.484 38.000 0.005 0.000 1.315 71 I HN 0.335 nan 8.210 nan 0.000 0.448 72 L N 3.977 125.204 121.223 0.006 0.000 2.399 72 L HA 0.350 4.690 4.340 0.001 0.000 0.266 72 L C 1.860 178.731 176.870 0.002 0.000 1.114 72 L CA -0.226 54.617 54.840 0.004 0.000 0.804 72 L CB 0.855 42.918 42.059 0.006 0.000 1.146 72 L HN 0.815 nan 8.230 nan 0.000 0.451 73 E N 1.420 121.621 120.200 0.001 0.000 2.114 73 E HA -0.280 4.071 4.350 0.001 0.000 0.199 73 E C 1.253 177.852 176.600 -0.001 0.000 1.008 73 E CA 1.869 58.269 56.400 -0.000 0.000 0.810 73 E CB -0.833 28.867 29.700 -0.001 0.000 0.739 73 E HN 0.913 nan 8.360 nan 0.000 0.456 74 D N -2.019 118.381 120.400 -0.001 0.000 2.349 74 D HA 0.261 4.901 4.640 0.001 0.000 0.224 74 D C 1.440 177.738 176.300 -0.004 0.000 1.029 74 D CA 0.982 54.981 54.000 -0.003 0.000 0.879 74 D CB -0.124 40.675 40.800 -0.002 0.000 0.906 74 D HN 0.927 nan 8.370 nan 0.000 0.528 75 G N 0.143 108.941 108.800 -0.003 0.000 2.176 75 G HA2 -0.337 3.623 3.960 0.001 0.000 0.253 75 G HA3 -0.337 3.623 3.960 0.001 0.000 0.253 75 G C 0.374 175.272 174.900 -0.003 0.000 0.979 75 G CA 0.005 45.102 45.100 -0.005 0.000 0.641 75 G HN 0.490 nan 8.290 nan 0.000 0.530 76 R N -0.515 119.986 120.500 0.001 0.000 2.679 76 R HA 0.550 4.891 4.340 0.001 0.000 0.269 76 R C 0.044 176.351 176.300 0.012 0.000 1.076 76 R CA 0.019 56.124 56.100 0.007 0.000 1.160 76 R CB 1.001 31.308 30.300 0.012 0.000 1.054 76 R HN 0.131 nan 8.270 nan 0.000 0.507 77 V N 1.639 121.565 119.914 0.019 0.000 2.735 77 V HA 0.277 4.398 4.120 0.001 0.000 0.310 77 V C -0.402 175.715 176.094 0.039 0.000 1.061 77 V CA -0.933 61.381 62.300 0.023 0.000 0.913 77 V CB 2.160 33.995 31.823 0.020 0.000 1.005 77 V HN 0.415 nan 8.190 nan 0.000 0.428 78 V N 4.951 124.887 119.914 0.036 0.000 2.383 78 V HA 0.477 4.598 4.120 0.001 0.000 0.275 78 V C 0.003 176.130 176.094 0.055 0.000 1.036 78 V CA -0.370 61.959 62.300 0.047 0.000 0.889 78 V CB 1.472 33.310 31.823 0.026 0.000 0.985 78 V HN 0.740 nan 8.190 nan 0.000 0.459 79 V N 2.318 122.287 119.914 0.091 0.000 2.667 79 V HA 0.645 4.766 4.120 0.001 0.000 0.308 79 V C -0.337 175.828 176.094 0.118 0.000 1.048 79 V CA -1.144 61.212 62.300 0.094 0.000 0.928 79 V CB 1.738 33.617 31.823 0.095 0.000 1.004 79 V HN 0.795 nan 8.190 nan 0.000 0.444 80 K N 3.047 123.498 120.400 0.086 0.000 2.253 80 K HA 0.476 4.797 4.320 0.001 0.000 0.277 80 K C 0.386 177.051 176.600 0.109 0.000 1.053 80 K CA -0.107 56.232 56.287 0.087 0.000 0.892 80 K CB 1.021 33.548 32.500 0.045 0.000 1.102 80 K HN 1.123 nan 8.250 nan 0.000 0.469 81 S N 2.200 118.006 115.700 0.176 0.000 2.585 81 S HA -0.007 4.463 4.470 0.001 0.000 0.273 81 S C 1.160 175.815 174.600 0.092 0.000 1.339 81 S CA -0.148 58.138 58.200 0.142 0.000 1.028 81 S CB 1.487 64.809 63.200 0.203 0.000 0.906 81 S HN 0.683 nan 8.310 nan 0.000 0.528 82 S N 0.721 116.456 115.700 0.058 0.000 2.507 82 S HA -0.122 4.348 4.470 0.001 0.000 0.235 82 S C 1.714 176.342 174.600 0.048 0.000 0.988 82 S CA 0.925 59.151 58.200 0.042 0.000 0.944 82 S CB -1.451 61.765 63.200 0.026 0.000 0.762 82 S HN 1.044 nan 8.310 nan 0.000 0.526 83 T N -2.678 111.916 114.554 0.066 0.000 3.072 83 T HA 0.418 4.768 4.350 0.001 0.000 0.266 83 T C 1.642 176.388 174.700 0.077 0.000 1.127 83 T CA 1.184 63.327 62.100 0.071 0.000 1.107 83 T CB -0.428 68.491 68.868 0.084 0.000 0.910 83 T HN 0.987 nan 8.240 nan 0.000 0.513 84 G N 1.346 110.195 108.800 0.082 0.000 2.905 84 G HA2 -0.081 3.880 3.960 0.001 0.000 0.199 84 G HA3 -0.081 3.880 3.960 0.001 0.000 0.199 84 G C -2.406 172.518 174.900 0.040 0.000 1.370 84 G CA -0.318 44.814 45.100 0.053 0.000 0.966 84 G HN 0.644 nan 8.290 nan 0.000 0.522 85 P HA 0.478 nan 4.420 nan 0.000 0.275 85 P C -0.553 176.660 177.300 -0.146 0.000 1.266 85 P CA 0.054 63.083 63.100 -0.118 0.000 0.793 85 P CB 0.554 32.088 31.700 -0.276 0.000 1.074 86 K N 0.361 120.547 120.400 -0.357 0.000 2.207 86 K HA 0.627 4.948 4.320 0.001 0.000 0.255 86 K C -0.859 175.430 176.600 -0.517 0.000 0.941 86 K CA -0.336 55.814 56.287 -0.228 0.000 0.825 86 K CB 1.148 33.579 32.500 -0.115 0.000 1.119 86 K HN 0.323 nan 8.250 nan 0.000 0.430 87 F N 0.185 120.134 119.950 -0.002 0.000 2.588 87 F HA 0.312 4.836 4.527 -0.004 0.000 0.310 87 F C -0.324 175.474 175.800 -0.003 0.000 1.082 87 F CA -1.159 56.839 58.000 -0.002 0.000 0.929 87 F CB 1.679 40.677 39.000 -0.002 0.000 1.254 87 F HN 0.037 nan 8.300 nan 0.000 0.455 88 V N 3.673 123.694 119.914 0.177 0.000 2.383 88 V HA 0.632 4.752 4.120 0.001 0.000 0.275 88 V C -0.368 175.794 176.094 0.113 0.000 1.036 88 V CA -0.610 61.756 62.300 0.109 0.000 0.889 88 V CB 1.072 32.932 31.823 0.062 0.000 0.985 88 V HN 0.624 nan 8.190 nan 0.000 0.459 89 V N 2.212 122.171 119.914 0.076 0.000 3.040 89 V HA 0.716 4.836 4.120 0.001 0.000 0.312 89 V C -0.326 175.779 176.094 0.018 0.000 1.115 89 V CA -0.917 61.409 62.300 0.043 0.000 0.998 89 V CB 2.248 34.087 31.823 0.028 0.000 1.042 89 V HN 0.640 nan 8.190 nan 0.000 0.433 90 N N 1.035 119.737 118.700 0.002 0.000 2.379 90 N HA 0.693 5.433 4.740 0.001 0.000 0.260 90 N C -0.261 175.240 175.510 -0.015 0.000 1.254 90 N CA 0.508 53.553 53.050 -0.009 0.000 0.958 90 N CB 1.628 40.106 38.487 -0.015 0.000 1.208 90 N HN 1.194 nan 8.380 nan 0.000 0.532 91 T N -3.024 111.516 114.554 -0.024 0.000 2.903 91 T HA 0.342 4.692 4.350 0.001 0.000 0.299 91 T C -0.137 174.537 174.700 -0.043 0.000 1.093 91 T CA -0.877 61.208 62.100 -0.026 0.000 1.002 91 T CB 1.179 70.032 68.868 -0.025 0.000 1.127 91 T HN 0.295 nan 8.240 nan 0.000 0.488 92 S N 0.898 116.577 115.700 -0.034 0.000 2.560 92 S HA 0.029 4.500 4.470 0.001 0.000 0.284 92 S C 1.541 176.058 174.600 -0.139 0.000 1.327 92 S CA -0.045 58.122 58.200 -0.055 0.000 1.055 92 S CB 0.367 63.584 63.200 0.028 0.000 0.868 92 S HN 0.895 nan 8.310 nan 0.000 0.506 93 Q N 3.069 122.677 119.800 -0.319 0.000 2.488 93 Q HA -0.080 4.261 4.340 0.001 0.000 0.211 93 Q C -0.093 175.600 176.000 -0.511 0.000 0.967 93 Q CA 1.276 56.809 55.803 -0.450 0.000 0.926 93 Q CB -0.264 28.129 28.738 -0.575 0.000 0.992 93 Q HN 0.905 nan 8.270 nan 0.000 0.506 94 Y N 0.588 120.886 120.300 -0.003 0.000 2.571 94 Y HA 0.401 4.954 4.550 0.005 0.000 0.275 94 Y C 0.358 176.256 175.900 -0.003 0.000 1.179 94 Y CA -0.971 57.127 58.100 -0.003 0.000 1.242 94 Y CB 0.328 38.785 38.460 -0.004 0.000 1.126 94 Y HN 0.027 nan 8.280 nan 0.000 0.524 95 I N 0.838 121.452 120.570 0.073 0.000 2.519 95 I HA 0.007 4.177 4.170 0.001 0.000 0.287 95 I C 0.670 176.812 176.117 0.042 0.000 1.047 95 I CA -0.143 61.189 61.300 0.053 0.000 1.381 95 I CB 0.770 38.783 38.000 0.022 0.000 1.417 95 I HN 0.187 nan 8.210 nan 0.000 0.540 96 N N 5.204 123.928 118.700 0.040 0.000 2.406 96 N HA -0.017 4.723 4.740 0.001 0.000 0.265 96 N C 0.799 176.320 175.510 0.018 0.000 1.203 96 N CA -0.131 52.937 53.050 0.029 0.000 0.945 96 N CB 0.547 39.050 38.487 0.027 0.000 1.165 96 N HN 0.605 nan 8.380 nan 0.000 0.485 97 E N 2.093 122.300 120.200 0.012 0.000 2.267 97 E HA -0.269 4.081 4.350 0.001 0.000 0.197 97 E C 1.235 177.840 176.600 0.007 0.000 0.998 97 E CA 0.919 57.322 56.400 0.006 0.000 0.830 97 E CB 0.173 29.874 29.700 0.001 0.000 0.751 97 E HN 0.724 nan 8.360 nan 0.000 0.491 98 E N 0.934 121.140 120.200 0.009 0.000 2.077 98 E HA -0.223 4.127 4.350 0.001 0.000 0.193 98 E C 1.334 177.939 176.600 0.008 0.000 0.989 98 E CA 1.249 57.654 56.400 0.008 0.000 0.800 98 E CB 0.155 29.861 29.700 0.009 0.000 0.746 98 E HN 0.273 nan 8.360 nan 0.000 0.452 99 E N -0.013 120.193 120.200 0.010 0.000 2.435 99 E HA 0.045 4.395 4.350 0.001 0.000 0.195 99 E C 0.228 176.834 176.600 0.010 0.000 1.029 99 E CA -0.111 56.295 56.400 0.010 0.000 0.865 99 E CB 0.258 29.964 29.700 0.011 0.000 0.833 99 E HN 0.217 nan 8.360 nan 0.000 0.510 100 L N 3.119 124.347 121.223 0.009 0.000 2.401 100 L HA 0.183 4.523 4.340 0.001 0.000 0.283 100 L C -0.297 176.577 176.870 0.007 0.000 1.151 100 L CA 0.061 54.906 54.840 0.008 0.000 0.942 100 L CB -0.285 41.778 42.059 0.006 0.000 1.283 100 L HN 0.067 nan 8.230 nan 0.000 0.442 101 K N 3.453 123.858 120.400 0.008 0.000 2.555 101 K HA 0.609 4.929 4.320 0.001 0.000 0.279 101 K C -2.995 173.610 176.600 0.009 0.000 0.986 101 K CA -2.072 54.219 56.287 0.008 0.000 0.880 101 K CB 1.246 33.750 32.500 0.007 0.000 1.474 101 K HN -0.068 nan 8.250 nan 0.000 0.433 102 P HA -0.032 nan 4.420 nan 0.000 0.261 102 P C 0.612 177.917 177.300 0.009 0.000 1.173 102 P CA 1.940 65.045 63.100 0.009 0.000 0.760 102 P CB 0.380 32.085 31.700 0.007 0.000 0.783 103 G N 1.892 110.699 108.800 0.011 0.000 2.241 103 G HA2 -0.224 3.736 3.960 0.001 0.000 0.244 103 G HA3 -0.224 3.736 3.960 0.001 0.000 0.244 103 G C 0.485 175.392 174.900 0.011 0.000 0.998 103 G CA 0.003 45.109 45.100 0.010 0.000 0.621 103 G HN 0.861 nan 8.290 nan 0.000 0.519 104 A N 0.370 123.197 122.820 0.011 0.000 2.498 104 A HA 0.591 4.912 4.320 0.001 0.000 0.239 104 A C 0.738 178.329 177.584 0.012 0.000 1.068 104 A CA 0.947 52.990 52.037 0.011 0.000 0.766 104 A CB 0.191 19.198 19.000 0.011 0.000 1.003 104 A HN 0.792 nan 8.150 nan 0.000 0.497 105 R N 1.122 121.629 120.500 0.011 0.000 2.349 105 R HA 0.538 4.878 4.340 0.001 0.000 0.299 105 R C -0.694 175.613 176.300 0.011 0.000 1.027 105 R CA -0.250 55.856 56.100 0.012 0.000 0.958 105 R CB 0.828 31.134 30.300 0.010 0.000 1.047 105 R HN 0.769 nan 8.270 nan 0.000 0.468 106 V N 0.424 120.344 119.914 0.011 0.000 2.962 106 V HA 0.840 4.961 4.120 0.001 0.000 0.313 106 V C -0.731 175.366 176.094 0.004 0.000 1.099 106 V CA -1.185 61.120 62.300 0.009 0.000 0.971 106 V CB 1.832 33.661 31.823 0.010 0.000 1.028 106 V HN 0.866 nan 8.190 nan 0.000 0.430 107 A N 4.378 127.199 122.820 0.001 0.000 2.260 107 A HA 0.858 5.178 4.320 0.001 0.000 0.314 107 A C -0.566 177.011 177.584 -0.012 0.000 1.257 107 A CA -0.566 51.468 52.037 -0.005 0.000 0.871 107 A CB 0.268 19.266 19.000 -0.002 0.000 1.166 107 A HN 0.932 nan 8.150 nan 0.000 0.522 108 L N 2.783 123.991 121.223 -0.024 0.000 2.329 108 L HA 0.383 4.724 4.340 0.001 0.000 0.279 108 L C 0.611 177.449 176.870 -0.053 0.000 1.014 108 L CA -0.965 53.849 54.840 -0.044 0.000 0.814 108 L CB 1.447 43.467 42.059 -0.065 0.000 1.257 108 L HN 0.794 nan 8.230 nan 0.000 0.424 109 N N 2.218 120.885 118.700 -0.056 0.000 2.412 109 N HA -0.092 4.648 4.740 0.001 0.000 0.258 109 N C 0.582 176.042 175.510 -0.083 0.000 1.236 109 N CA 0.481 53.496 53.050 -0.057 0.000 0.882 109 N CB 1.177 39.632 38.487 -0.052 0.000 1.066 109 N HN 0.736 nan 8.380 nan 0.000 0.465 110 Q N 2.073 121.831 119.800 -0.070 0.000 2.167 110 Q HA -0.179 4.161 4.340 0.001 0.000 0.202 110 Q C 1.018 176.959 176.000 -0.100 0.000 0.970 110 Q CA 1.448 57.203 55.803 -0.080 0.000 0.855 110 Q CB 0.276 28.983 28.738 -0.051 0.000 0.911 110 Q HN 0.635 nan 8.270 nan 0.000 0.438 111 Q N -1.160 118.590 119.800 -0.082 0.000 2.089 111 Q HA -0.051 4.289 4.340 0.001 0.000 0.195 111 Q C 1.869 177.805 176.000 -0.107 0.000 0.963 111 Q CA 1.886 57.641 55.803 -0.079 0.000 0.834 111 Q CB 0.160 28.868 28.738 -0.051 0.000 0.906 111 Q HN 0.476 nan 8.270 nan 0.000 0.452 112 T N -2.898 111.591 114.554 -0.109 0.000 3.022 112 T HA 0.244 4.595 4.350 0.001 0.000 0.250 112 T C 0.814 175.411 174.700 -0.171 0.000 1.060 112 T CA -0.120 61.913 62.100 -0.112 0.000 1.013 112 T CB 0.074 68.902 68.868 -0.066 0.000 0.982 112 T HN 0.221 nan 8.240 nan 0.000 0.508 113 L N -0.197 120.900 121.223 -0.210 0.000 4.312 113 L HA -0.219 4.121 4.340 0.001 0.000 0.427 113 L C 1.030 177.827 176.870 -0.122 0.000 1.149 113 L CA 0.043 54.745 54.840 -0.230 0.000 0.978 113 L CB -2.641 39.140 42.059 -0.463 0.000 1.963 113 L HN 0.580 nan 8.230 nan 0.000 0.970 114 A N 0.473 123.243 122.820 -0.082 0.000 2.561 114 A HA 0.342 4.663 4.320 0.001 0.000 0.234 114 A C 0.492 178.055 177.584 -0.035 0.000 1.055 114 A CA 0.120 52.130 52.037 -0.045 0.000 0.756 114 A CB 0.051 19.030 19.000 -0.036 0.000 0.986 114 A HN 0.305 nan 8.150 nan 0.000 0.505 115 I N 3.405 123.963 120.570 -0.020 0.000 2.379 115 I HA 0.053 4.223 4.170 0.001 0.000 0.290 115 I C 0.936 177.051 176.117 -0.004 0.000 1.063 115 I CA -0.195 61.099 61.300 -0.010 0.000 1.351 115 I CB 0.942 38.941 38.000 -0.002 0.000 1.410 115 I HN 0.473 nan 8.210 nan 0.000 0.505 116 V N 5.831 125.745 119.914 0.000 0.000 2.575 116 V HA 0.036 4.156 4.120 0.001 0.000 0.242 116 V C 0.543 176.652 176.094 0.025 0.000 1.045 116 V CA 1.066 63.374 62.300 0.013 0.000 1.065 116 V CB -0.336 31.491 31.823 0.006 0.000 0.717 116 V HN 0.791 nan 8.190 nan 0.000 0.467 117 N N -1.803 116.908 118.700 0.017 0.000 2.331 117 N HA 0.476 5.216 4.740 0.001 0.000 0.280 117 N C -1.305 174.213 175.510 0.015 0.000 1.155 117 N CA -0.505 52.557 53.050 0.021 0.000 0.822 117 N CB 3.025 41.521 38.487 0.015 0.000 1.619 117 N HN -0.105 nan 8.380 nan 0.000 0.476 118 V N 2.199 122.123 119.914 0.017 0.000 2.649 118 V HA 0.290 4.410 4.120 0.001 0.000 0.292 118 V C -0.234 175.867 176.094 0.011 0.000 1.055 118 V CA -0.294 62.014 62.300 0.013 0.000 1.023 118 V CB 0.728 32.560 31.823 0.014 0.000 0.992 118 V HN 0.429 nan 8.190 nan 0.000 0.480 119 L N 6.583 127.811 121.223 0.009 0.000 2.334 119 L HA 0.639 4.980 4.340 0.001 0.000 0.272 119 L C -1.592 175.282 176.870 0.007 0.000 1.020 119 L CA -2.039 52.805 54.840 0.008 0.000 0.812 119 L CB 1.020 43.082 42.059 0.006 0.000 1.264 119 L HN 0.496 nan 8.230 nan 0.000 0.439 120 P HA 0.000 nan 4.420 nan 0.000 0.216 120 P CA 0.000 63.103 63.100 0.006 0.000 0.800 120 P CB 0.000 31.703 31.700 0.005 0.000 0.726