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_E 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 1.070 121.471 120.400 0.001 0.000 2.296 35 K HA -0.061 4.258 4.320 -0.002 0.000 0.200 35 K C 1.531 178.132 176.600 0.002 0.000 1.048 35 K CA 1.194 57.482 56.287 0.001 0.000 0.966 35 K CB 0.154 32.654 32.500 0.001 0.000 0.754 35 K HN 0.498 nan 8.250 nan 0.000 0.466 36 Q N 0.698 120.500 119.800 0.002 0.000 1.993 36 Q HA -0.131 4.208 4.340 -0.002 0.000 0.202 36 Q C 2.207 178.209 176.000 0.004 0.000 0.984 36 Q CA 1.438 57.243 55.803 0.003 0.000 0.837 36 Q CB -0.027 28.713 28.738 0.003 0.000 0.902 36 Q HN 0.266 nan 8.270 nan 0.000 0.423 37 L N 0.499 121.724 121.223 0.004 0.000 1.963 37 L HA -0.287 4.052 4.340 -0.002 0.000 0.220 37 L C 2.345 179.217 176.870 0.004 0.000 1.076 37 L CA 1.917 56.759 54.840 0.004 0.000 0.772 37 L CB -0.857 41.204 42.059 0.003 0.000 0.892 37 L HN 0.375 nan 8.230 nan 0.000 0.435 38 E N -0.055 120.146 120.200 0.003 0.000 2.169 38 E HA -0.277 4.072 4.350 -0.002 0.000 0.202 38 E C 1.758 178.360 176.600 0.003 0.000 1.016 38 E CA 1.731 58.132 56.400 0.002 0.000 0.817 38 E CB -0.130 29.570 29.700 0.000 0.000 0.736 38 E HN 0.502 nan 8.360 nan 0.000 0.462 39 D N 0.119 120.521 120.400 0.004 0.000 2.097 39 D HA -0.120 4.519 4.640 -0.002 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 -0.135 40.668 40.800 0.005 0.000 0.973 39 D HN 0.011 nan 8.370 nan 0.000 0.460 40 K N 0.479 120.884 120.400 0.009 0.000 2.063 40 K HA -0.096 4.223 4.320 -0.002 0.000 0.208 40 K C 1.930 178.538 176.600 0.013 0.000 1.048 40 K CA 0.671 56.965 56.287 0.011 0.000 0.928 40 K CB -0.087 32.419 32.500 0.010 0.000 0.713 40 K HN -0.093 nan 8.250 nan 0.000 0.442 41 V N 1.120 121.040 119.914 0.010 0.000 2.469 41 V HA -0.254 3.865 4.120 -0.002 0.000 0.251 41 V C 2.127 178.227 176.094 0.010 0.000 1.064 41 V CA 2.051 64.356 62.300 0.010 0.000 1.066 41 V CB -0.394 31.433 31.823 0.005 0.000 0.667 41 V HN 0.421 nan 8.190 nan 0.000 0.461 42 E N -0.035 120.171 120.200 0.009 0.000 2.060 42 E HA -0.195 4.154 4.350 -0.002 0.000 0.189 42 E C 2.251 178.861 176.600 0.017 0.000 0.974 42 E CA 1.045 57.450 56.400 0.007 0.000 0.808 42 E CB 0.066 29.768 29.700 0.003 0.000 0.768 42 E HN 0.888 nan 8.360 nan 0.000 0.453 43 E N 0.439 120.654 120.200 0.024 0.000 2.152 43 E HA -0.151 4.198 4.350 -0.002 0.000 0.192 43 E C 2.094 178.725 176.600 0.052 0.000 0.983 43 E CA 0.679 57.103 56.400 0.040 0.000 0.818 43 E CB -0.321 29.399 29.700 0.034 0.000 0.758 43 E HN 0.218 nan 8.360 nan 0.000 0.467 44 L N 0.698 121.944 121.223 0.039 0.000 2.017 44 L HA -0.158 4.181 4.340 -0.002 0.000 0.208 44 L C 2.649 179.550 176.870 0.051 0.000 1.073 44 L CA 1.118 55.983 54.840 0.042 0.000 0.745 44 L CB -0.416 41.660 42.059 0.029 0.000 0.894 44 L HN 0.239 nan 8.230 nan 0.000 0.432 45 L N -0.967 120.280 121.223 0.039 0.000 2.129 45 L HA -0.274 4.065 4.340 -0.002 0.000 0.212 45 L C 2.796 179.704 176.870 0.064 0.000 1.087 45 L CA 1.432 56.295 54.840 0.039 0.000 0.757 45 L CB -0.396 41.670 42.059 0.011 0.000 0.896 45 L HN 0.301 nan 8.230 nan 0.000 0.434 46 S N -0.338 115.406 115.700 0.073 0.000 2.348 46 S HA -0.132 4.337 4.470 -0.002 0.000 0.219 46 S C 1.977 176.709 174.600 0.221 0.000 1.033 46 S CA 0.833 59.100 58.200 0.111 0.000 0.974 46 S CB 0.063 63.340 63.200 0.128 0.000 0.868 46 S HN 0.278 nan 8.310 nan 0.000 0.459 47 K N 1.016 121.535 120.400 0.198 0.000 2.074 47 K HA -0.099 4.220 4.320 -0.002 0.000 0.209 47 K C 1.957 178.650 176.600 0.156 0.000 1.048 47 K CA 1.721 58.126 56.287 0.197 0.000 0.926 47 K CB -0.353 32.212 32.500 0.108 0.000 0.713 47 K HN 0.333 nan 8.250 nan 0.000 0.444 48 N N 0.376 119.142 118.700 0.110 0.000 2.166 48 N HA -0.192 4.547 4.740 -0.002 0.000 0.186 48 N C 1.605 177.157 175.510 0.071 0.000 1.019 48 N CA 1.098 54.194 53.050 0.076 0.000 0.856 48 N CB -0.461 38.062 38.487 0.060 0.000 0.993 48 N HN 0.295 nan 8.380 nan 0.000 0.426 49 Y N 0.865 121.138 120.300 -0.045 0.000 2.181 49 Y HA -0.177 4.372 4.550 -0.001 0.000 0.288 49 Y C 2.106 177.930 175.900 -0.127 0.000 1.146 49 Y CA 1.784 59.815 58.100 -0.115 0.000 1.164 49 Y CB -0.469 37.874 38.460 -0.194 0.000 0.982 49 Y HN 0.214 nan 8.280 nan 0.000 0.515 50 H N -0.493 118.569 119.070 -0.014 0.000 2.389 50 H HA -0.093 4.462 4.556 -0.002 0.000 0.299 50 H C 2.184 177.438 175.328 -0.123 0.000 1.081 50 H CA 1.800 57.790 56.048 -0.096 0.000 1.345 50 H CB -0.117 29.665 29.762 0.033 0.000 1.393 50 H HN 0.321 nan 8.280 nan 0.000 0.520 51 L N 0.243 121.492 121.223 0.043 0.000 2.027 51 L HA -0.160 4.179 4.340 -0.002 0.000 0.206 51 L C 2.238 179.076 176.870 -0.053 0.000 1.074 51 L CA 1.304 56.146 54.840 0.004 0.000 0.745 51 L CB -0.286 41.784 42.059 0.018 0.000 0.898 51 L HN 0.339 nan 8.230 nan 0.000 0.433 52 E N -0.022 120.123 120.200 -0.093 0.000 2.130 52 E HA -0.279 4.070 4.350 -0.002 0.000 0.196 52 E C 1.840 178.346 176.600 -0.157 0.000 0.998 52 E CA 1.639 57.969 56.400 -0.117 0.000 0.806 52 E CB -0.101 29.524 29.700 -0.125 0.000 0.738 52 E HN 0.404 nan 8.360 nan 0.000 0.459 53 N N 0.277 118.829 118.700 -0.246 0.000 2.171 53 N HA -0.188 4.551 4.740 -0.002 0.000 0.184 53 N C 1.734 177.175 175.510 -0.115 0.000 1.021 53 N CA 1.213 54.120 53.050 -0.238 0.000 0.854 53 N CB 0.103 38.380 38.487 -0.351 0.000 0.994 53 N HN 0.003 nan 8.380 nan 0.000 0.426 54 E N -0.132 120.021 120.200 -0.078 0.000 2.077 54 E HA -0.100 4.249 4.350 -0.002 0.000 0.193 54 E C 1.780 178.358 176.600 -0.037 0.000 0.989 54 E CA 0.987 57.364 56.400 -0.039 0.000 0.800 54 E CB -0.321 29.367 29.700 -0.019 0.000 0.746 54 E HN 0.160 nan 8.360 nan 0.000 0.452 55 V N 0.988 120.877 119.914 -0.042 0.000 2.287 55 V HA -0.324 3.795 4.120 -0.002 0.000 0.248 55 V C 2.407 178.480 176.094 -0.035 0.000 1.053 55 V CA 2.021 64.301 62.300 -0.034 0.000 1.027 55 V CB -1.087 30.717 31.823 -0.032 0.000 0.646 55 V HN 0.492 nan 8.190 nan 0.000 0.447 56 A N -0.073 122.718 122.820 -0.049 0.000 1.908 56 A HA -0.259 4.060 4.320 -0.002 0.000 0.218 56 A C 2.344 179.909 177.584 -0.032 0.000 1.181 56 A CA 2.100 54.112 52.037 -0.042 0.000 0.627 56 A CB -0.507 18.460 19.000 -0.056 0.000 0.818 56 A HN 0.549 nan 8.150 nan 0.000 0.445 57 R N -0.676 119.803 120.500 -0.034 0.000 2.115 57 R HA 0.087 4.426 4.340 -0.002 0.000 0.230 57 R C 1.873 178.163 176.300 -0.017 0.000 1.111 57 R CA 1.192 57.278 56.100 -0.023 0.000 0.976 57 R CB -0.340 29.947 30.300 -0.021 0.000 0.870 57 R HN 0.488 nan 8.270 nan 0.000 0.445 58 L N -0.225 120.987 121.223 -0.018 0.000 2.341 58 L HA 0.005 4.344 4.340 -0.002 0.000 0.214 58 L C 2.175 179.038 176.870 -0.012 0.000 1.115 58 L CA 0.850 55.682 54.840 -0.013 0.000 0.820 58 L CB -0.097 41.954 42.059 -0.013 0.000 0.944 58 L HN 0.118 nan 8.230 nan 0.000 0.452 59 R N -0.131 120.360 120.500 -0.015 0.000 2.246 59 R HA 0.041 4.380 4.340 -0.002 0.000 0.199 59 R C 1.097 177.390 176.300 -0.012 0.000 0.984 59 R CA 0.128 56.220 56.100 -0.013 0.000 1.015 59 R CB 0.206 30.498 30.300 -0.014 0.000 0.930 59 R HN 0.293 nan 8.270 nan 0.000 0.475 60 S N 0.831 116.524 115.700 -0.012 0.000 2.560 60 S HA 0.267 4.736 4.470 -0.002 0.000 0.284 60 S C 0.267 174.862 174.600 -0.009 0.000 1.327 60 S CA -0.616 57.578 58.200 -0.010 0.000 1.055 60 S CB 1.330 64.525 63.200 -0.009 0.000 0.868 60 S HN 0.222 nan 8.310 nan 0.000 0.506 61 A N 4.240 127.055 122.820 -0.009 0.000 2.371 61 A HA 0.641 4.960 4.320 -0.002 0.000 0.257 61 A C -1.279 176.299 177.584 -0.009 0.000 1.089 61 A CA -1.315 50.716 52.037 -0.010 0.000 0.794 61 A CB -0.615 18.378 19.000 -0.012 0.000 1.029 61 A HN 0.872 nan 8.150 nan 0.000 0.488 62 P HA 0.577 nan 4.420 nan 0.000 0.279 62 P C -0.975 176.318 177.300 -0.012 0.000 1.276 62 P CA -0.392 62.703 63.100 -0.009 0.000 0.801 62 P CB 0.708 32.403 31.700 -0.009 0.000 1.127 63 L N -0.213 121.004 121.223 -0.010 0.000 2.333 63 L HA 0.495 4.834 4.340 -0.002 0.000 0.269 63 L C -0.149 176.713 176.870 -0.013 0.000 1.010 63 L CA -1.293 53.538 54.840 -0.014 0.000 0.818 63 L CB 1.587 43.641 42.059 -0.009 0.000 1.306 63 L HN 0.212 nan 8.230 nan 0.000 0.430 64 L N 1.992 123.202 121.223 -0.020 0.000 2.296 64 L HA 0.527 4.866 4.340 -0.002 0.000 0.286 64 L C -0.434 176.431 176.870 -0.007 0.000 1.023 64 L CA -0.269 54.562 54.840 -0.016 0.000 0.812 64 L CB 1.741 43.780 42.059 -0.033 0.000 1.223 64 L HN 0.226 nan 8.230 nan 0.000 0.421 65 V N 4.915 124.831 119.914 0.004 0.000 2.649 65 V HA 0.853 4.972 4.120 -0.002 0.000 0.292 65 V C 0.765 176.871 176.094 0.021 0.000 1.055 65 V CA 0.320 62.626 62.300 0.011 0.000 1.023 65 V CB 0.726 32.556 31.823 0.012 0.000 0.992 65 V HN 1.005 nan 8.190 nan 0.000 0.480 66 G N 2.617 111.431 108.800 0.024 0.000 2.721 66 G HA2 0.642 4.601 3.960 -0.002 0.000 0.296 66 G HA3 0.642 4.601 3.960 -0.002 0.000 0.296 66 G C -1.831 173.087 174.900 0.031 0.000 1.383 66 G CA -0.506 44.616 45.100 0.037 0.000 0.788 66 G HN 0.539 nan 8.290 nan 0.000 0.500 67 V N 0.166 120.102 119.914 0.036 0.000 2.540 67 V HA 0.446 4.565 4.120 -0.002 0.000 0.302 67 V C 0.173 176.285 176.094 0.031 0.000 1.035 67 V CA -0.753 61.564 62.300 0.028 0.000 0.873 67 V CB 1.714 33.551 31.823 0.023 0.000 0.992 67 V HN 0.618 nan 8.190 nan 0.000 0.428 68 V N 3.655 123.584 119.914 0.025 0.000 2.529 68 V HA 0.073 4.192 4.120 -0.002 0.000 0.292 68 V C 1.394 177.501 176.094 0.021 0.000 1.028 68 V CA 1.212 63.526 62.300 0.025 0.000 1.074 68 V CB 1.187 33.021 31.823 0.019 0.000 0.958 68 V HN 1.105 nan 8.190 nan 0.000 0.481 69 S N 2.918 118.632 115.700 0.023 0.000 2.412 69 S HA 0.078 4.547 4.470 -0.002 0.000 0.223 69 S C 0.428 175.035 174.600 0.012 0.000 1.048 69 S CA 0.750 58.960 58.200 0.016 0.000 0.954 69 S CB 0.111 63.320 63.200 0.015 0.000 0.840 69 S HN 1.014 nan 8.310 nan 0.000 0.503 70 D N -0.356 120.052 120.400 0.014 0.000 2.683 70 D HA 0.202 4.841 4.640 -0.002 0.000 0.246 70 D C -1.177 175.131 176.300 0.013 0.000 1.238 70 D CA -0.644 53.363 54.000 0.011 0.000 0.759 70 D CB 0.491 41.296 40.800 0.007 0.000 1.349 70 D HN 0.194 nan 8.370 nan 0.000 0.426 71 I N 0.789 121.365 120.570 0.010 0.000 2.437 71 I HA 0.378 4.547 4.170 -0.002 0.000 0.298 71 I C 0.246 176.368 176.117 0.008 0.000 0.984 71 I CA -0.785 60.521 61.300 0.010 0.000 1.214 71 I CB 1.558 39.563 38.000 0.008 0.000 1.365 71 I HN 0.324 nan 8.210 nan 0.000 0.469 72 L N 3.489 124.717 121.223 0.008 0.000 2.334 72 L HA 0.338 4.677 4.340 -0.002 0.000 0.275 72 L C 1.686 178.559 176.870 0.005 0.000 1.036 72 L CA -0.317 54.527 54.840 0.007 0.000 0.807 72 L CB 1.564 43.628 42.059 0.008 0.000 1.231 72 L HN 0.837 nan 8.230 nan 0.000 0.438 73 E N 1.383 121.585 120.200 0.004 0.000 2.208 73 E HA -0.288 4.061 4.350 -0.002 0.000 0.202 73 E C 1.140 177.741 176.600 0.003 0.000 1.014 73 E CA 1.983 58.385 56.400 0.003 0.000 0.819 73 E CB -0.734 28.967 29.700 0.002 0.000 0.735 73 E HN 0.874 nan 8.360 nan 0.000 0.469 74 D N -2.202 118.200 120.400 0.003 0.000 2.339 74 D HA 0.275 4.914 4.640 -0.002 0.000 0.217 74 D C 1.390 177.690 176.300 0.001 0.000 1.050 74 D CA 0.838 54.839 54.000 0.002 0.000 0.856 74 D CB -0.102 40.700 40.800 0.002 0.000 0.922 74 D HN 0.964 nan 8.370 nan 0.000 0.518 75 G N 0.469 109.269 108.800 0.002 0.000 2.143 75 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.249 75 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.249 75 G C 0.163 175.063 174.900 0.000 0.000 0.981 75 G CA -0.094 45.006 45.100 0.000 0.000 0.665 75 G HN 0.461 nan 8.290 nan 0.000 0.528 76 R N -0.716 119.787 120.500 0.004 0.000 2.486 76 R HA 0.660 4.999 4.340 -0.002 0.000 0.286 76 R C -0.023 176.285 176.300 0.013 0.000 0.999 76 R CA -0.595 55.510 56.100 0.008 0.000 0.993 76 R CB 1.876 32.182 30.300 0.010 0.000 1.084 76 R HN 0.091 nan 8.270 nan 0.000 0.487 77 V N 2.528 122.452 119.914 0.018 0.000 2.581 77 V HA 0.342 4.461 4.120 -0.002 0.000 0.303 77 V C -0.318 175.798 176.094 0.036 0.000 1.041 77 V CA -0.899 61.414 62.300 0.022 0.000 0.907 77 V CB 2.090 33.924 31.823 0.019 0.000 0.994 77 V HN 0.421 nan 8.190 nan 0.000 0.442 78 V N 4.600 124.535 119.914 0.036 0.000 2.407 78 V HA 0.439 4.558 4.120 -0.002 0.000 0.278 78 V C -0.127 175.999 176.094 0.054 0.000 1.037 78 V CA -0.289 62.039 62.300 0.048 0.000 0.900 78 V CB 1.649 33.489 31.823 0.028 0.000 0.983 78 V HN 0.615 nan 8.190 nan 0.000 0.459 79 V N 5.101 125.069 119.914 0.089 0.000 2.555 79 V HA 0.423 4.542 4.120 -0.002 0.000 0.302 79 V C 0.028 176.190 176.094 0.114 0.000 1.038 79 V CA -1.057 61.300 62.300 0.094 0.000 0.887 79 V CB 2.013 33.897 31.823 0.102 0.000 0.991 79 V HN 0.845 nan 8.190 nan 0.000 0.434 80 K N 2.857 123.303 120.400 0.078 0.000 2.267 80 K HA 0.368 4.687 4.320 -0.002 0.000 0.282 80 K C 0.186 176.849 176.600 0.105 0.000 1.078 80 K CA 0.014 56.343 56.287 0.071 0.000 0.903 80 K CB 0.864 33.385 32.500 0.034 0.000 1.111 80 K HN 0.723 nan 8.250 nan 0.000 0.475 81 S N 2.064 117.871 115.700 0.177 0.000 2.572 81 S HA -0.018 4.451 4.470 -0.002 0.000 0.279 81 S C 1.242 175.903 174.600 0.101 0.000 1.341 81 S CA -0.151 58.153 58.200 0.173 0.000 1.043 81 S CB 0.732 64.117 63.200 0.308 0.000 0.887 81 S HN 0.768 nan 8.310 nan 0.000 0.516 82 S N 2.213 117.956 115.700 0.071 0.000 2.481 82 S HA -0.106 4.363 4.470 -0.002 0.000 0.231 82 S C 1.761 176.392 174.600 0.051 0.000 0.996 82 S CA 1.161 59.390 58.200 0.048 0.000 0.942 82 S CB -1.092 62.128 63.200 0.033 0.000 0.768 82 S HN 0.939 nan 8.310 nan 0.000 0.520 83 T N -2.186 112.412 114.554 0.073 0.000 3.155 83 T HA 0.403 4.752 4.350 -0.002 0.000 0.264 83 T C 1.575 176.317 174.700 0.070 0.000 1.160 83 T CA 1.103 63.248 62.100 0.075 0.000 1.075 83 T CB -0.561 68.368 68.868 0.101 0.000 0.921 83 T HN 0.980 nan 8.240 nan 0.000 0.533 84 G N 1.402 110.238 108.800 0.061 0.000 3.102 84 G HA2 -0.110 3.849 3.960 -0.002 0.000 0.200 84 G HA3 -0.110 3.849 3.960 -0.002 0.000 0.200 84 G C -2.384 172.511 174.900 -0.008 0.000 1.685 84 G CA -0.355 44.760 45.100 0.025 0.000 1.299 84 G HN 0.651 nan 8.290 nan 0.000 0.576 85 P HA 0.470 nan 4.420 nan 0.000 0.274 85 P C -0.527 176.615 177.300 -0.263 0.000 1.256 85 P CA 0.004 62.967 63.100 -0.228 0.000 0.795 85 P CB 0.501 31.919 31.700 -0.471 0.000 1.038 86 K N 0.544 120.721 120.400 -0.372 0.000 2.164 86 K HA 0.586 4.905 4.320 -0.002 0.000 0.258 86 K C -0.781 175.556 176.600 -0.437 0.000 0.951 86 K CA -0.293 55.856 56.287 -0.230 0.000 0.844 86 K CB 0.939 33.367 32.500 -0.121 0.000 1.099 86 K HN 0.341 nan 8.250 nan 0.000 0.435 87 F N 0.162 120.111 119.950 -0.003 0.000 2.588 87 F HA 0.323 4.850 4.527 -0.001 0.000 0.314 87 F C -0.252 175.545 175.800 -0.004 0.000 1.069 87 F CA -1.174 56.824 58.000 -0.004 0.000 0.931 87 F CB 1.644 40.642 39.000 -0.004 0.000 1.260 87 F HN 0.030 nan 8.300 nan 0.000 0.465 88 V N 3.570 123.608 119.914 0.207 0.000 2.364 88 V HA 0.602 4.721 4.120 -0.002 0.000 0.272 88 V C -0.423 175.732 176.094 0.101 0.000 1.036 88 V CA -0.562 61.806 62.300 0.113 0.000 0.880 88 V CB 1.063 32.927 31.823 0.069 0.000 0.991 88 V HN 0.611 nan 8.190 nan 0.000 0.460 89 V N 2.688 122.640 119.914 0.064 0.000 3.102 89 V HA 0.732 4.851 4.120 -0.002 0.000 0.312 89 V C -0.329 175.768 176.094 0.005 0.000 1.135 89 V CA -1.036 61.279 62.300 0.025 0.000 1.022 89 V CB 2.387 34.213 31.823 0.006 0.000 1.056 89 V HN 0.626 nan 8.190 nan 0.000 0.436 90 N N 1.395 120.087 118.700 -0.014 0.000 2.408 90 N HA 0.623 5.362 4.740 -0.002 0.000 0.260 90 N C -0.132 175.361 175.510 -0.029 0.000 1.242 90 N CA 0.245 53.282 53.050 -0.023 0.000 0.959 90 N CB 1.405 39.872 38.487 -0.033 0.000 1.201 90 N HN 1.103 nan 8.380 nan 0.000 0.511 91 T N -3.301 111.232 114.554 -0.035 0.000 2.893 91 T HA 0.334 4.683 4.350 -0.002 0.000 0.291 91 T C 0.116 174.775 174.700 -0.068 0.000 1.028 91 T CA -0.917 61.160 62.100 -0.039 0.000 0.995 91 T CB 1.485 70.339 68.868 -0.024 0.000 1.051 91 T HN 0.289 nan 8.240 nan 0.000 0.470 92 S N 1.381 117.034 115.700 -0.079 0.000 2.552 92 S HA -0.016 4.453 4.470 -0.002 0.000 0.289 92 S C 1.724 176.221 174.600 -0.172 0.000 1.304 92 S CA -0.052 58.057 58.200 -0.152 0.000 1.063 92 S CB 0.287 63.423 63.200 -0.107 0.000 0.848 92 S HN 0.880 nan 8.310 nan 0.000 0.499 93 Q N 3.579 123.201 119.800 -0.297 0.000 2.234 93 Q HA -0.176 4.163 4.340 -0.002 0.000 0.206 93 Q C 0.403 176.339 176.000 -0.106 0.000 0.980 93 Q CA 1.712 57.381 55.803 -0.224 0.000 0.869 93 Q CB -0.511 28.062 28.738 -0.274 0.000 0.912 93 Q HN 0.943 nan 8.270 nan 0.000 0.436 94 Y N 0.780 121.079 120.300 -0.002 0.000 2.502 94 Y HA 0.298 4.847 4.550 -0.001 0.000 0.295 94 Y C 0.794 176.694 175.900 -0.001 0.000 1.193 94 Y CA -0.852 57.248 58.100 -0.001 0.000 1.295 94 Y CB 0.142 38.601 38.460 -0.002 0.000 1.059 94 Y HN 0.071 nan 8.280 nan 0.000 0.514 95 I N 1.506 122.138 120.570 0.105 0.000 2.342 95 I HA 0.034 4.203 4.170 -0.002 0.000 0.291 95 I C 0.249 176.397 176.117 0.052 0.000 1.010 95 I CA -0.696 60.646 61.300 0.070 0.000 1.308 95 I CB 0.940 38.961 38.000 0.034 0.000 1.400 95 I HN 0.059 nan 8.210 nan 0.000 0.488 96 N N 4.745 123.473 118.700 0.047 0.000 2.412 96 N HA -0.079 4.660 4.740 -0.002 0.000 0.279 96 N C 1.018 176.542 175.510 0.023 0.000 1.287 96 N CA 0.443 53.513 53.050 0.033 0.000 0.948 96 N CB 0.549 39.053 38.487 0.027 0.000 1.255 96 N HN 0.372 nan 8.380 nan 0.000 0.485 97 E N 2.162 122.373 120.200 0.019 0.000 2.267 97 E HA -0.230 4.119 4.350 -0.002 0.000 0.197 97 E C 1.994 178.601 176.600 0.012 0.000 0.998 97 E CA 1.480 57.888 56.400 0.013 0.000 0.830 97 E CB -0.871 28.835 29.700 0.010 0.000 0.751 97 E HN 0.883 nan 8.360 nan 0.000 0.491 98 E N 1.113 121.320 120.200 0.013 0.000 2.070 98 E HA -0.324 4.025 4.350 -0.002 0.000 0.197 98 E C 1.799 178.406 176.600 0.011 0.000 1.004 98 E CA 1.786 58.193 56.400 0.011 0.000 0.805 98 E CB -0.817 28.890 29.700 0.011 0.000 0.744 98 E HN 0.709 nan 8.360 nan 0.000 0.451 99 E N -0.697 119.511 120.200 0.013 0.000 2.338 99 E HA 0.091 4.440 4.350 -0.002 0.000 0.197 99 E C 0.413 177.020 176.600 0.013 0.000 1.007 99 E CA -0.062 56.346 56.400 0.013 0.000 0.849 99 E CB -0.085 29.624 29.700 0.015 0.000 0.774 99 E HN 0.453 nan 8.360 nan 0.000 0.506 100 L N 3.181 124.411 121.223 0.012 0.000 2.454 100 L HA 0.143 4.482 4.340 -0.002 0.000 0.284 100 L C 0.168 177.044 176.870 0.011 0.000 1.139 100 L CA 0.070 54.917 54.840 0.012 0.000 0.911 100 L CB -0.326 41.740 42.059 0.011 0.000 1.262 100 L HN 0.043 nan 8.230 nan 0.000 0.453 101 K N 2.976 123.382 120.400 0.011 0.000 2.509 101 K HA 0.687 5.006 4.320 -0.002 0.000 0.266 101 K C -3.003 173.603 176.600 0.010 0.000 0.987 101 K CA -2.305 53.988 56.287 0.010 0.000 0.868 101 K CB 1.526 34.031 32.500 0.009 0.000 1.421 101 K HN -0.093 nan 8.250 nan 0.000 0.444 102 P HA -0.046 nan 4.420 nan 0.000 0.264 102 P C 0.649 177.955 177.300 0.010 0.000 1.179 102 P CA 1.733 64.839 63.100 0.010 0.000 0.763 102 P CB 0.326 32.031 31.700 0.008 0.000 0.806 103 G N 1.391 110.197 108.800 0.011 0.000 2.234 103 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.260 103 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.260 103 G C 0.489 175.396 174.900 0.012 0.000 0.987 103 G CA 0.072 45.178 45.100 0.011 0.000 0.625 103 G HN 0.874 nan 8.290 nan 0.000 0.532 104 A N 0.421 123.249 122.820 0.012 0.000 2.546 104 A HA 0.551 4.870 4.320 -0.002 0.000 0.243 104 A C 0.779 178.371 177.584 0.014 0.000 1.063 104 A CA 0.893 52.938 52.037 0.013 0.000 0.757 104 A CB 0.102 19.109 19.000 0.013 0.000 0.991 104 A HN 0.761 nan 8.150 nan 0.000 0.503 105 R N 1.776 122.284 120.500 0.013 0.000 2.298 105 R HA 0.444 4.783 4.340 -0.002 0.000 0.310 105 R C -0.389 175.919 176.300 0.014 0.000 1.068 105 R CA -0.082 56.027 56.100 0.014 0.000 0.957 105 R CB 0.375 30.683 30.300 0.012 0.000 1.003 105 R HN 0.723 nan 8.270 nan 0.000 0.454 106 V N 0.758 120.681 119.914 0.015 0.000 3.001 106 V HA 0.906 5.025 4.120 -0.002 0.000 0.314 106 V C -0.679 175.421 176.094 0.009 0.000 1.099 106 V CA -1.179 61.129 62.300 0.013 0.000 0.989 106 V CB 1.872 33.703 31.823 0.013 0.000 1.040 106 V HN 0.833 nan 8.190 nan 0.000 0.434 107 A N 3.407 126.230 122.820 0.005 0.000 2.318 107 A HA 0.898 5.217 4.320 -0.002 0.000 0.317 107 A C -0.796 176.782 177.584 -0.010 0.000 1.159 107 A CA -0.665 51.372 52.037 -0.000 0.000 0.799 107 A CB 0.869 19.871 19.000 0.003 0.000 1.194 107 A HN 0.939 nan 8.150 nan 0.000 0.479 108 L N 2.493 123.703 121.223 -0.022 0.000 2.346 108 L HA 0.408 4.747 4.340 -0.002 0.000 0.276 108 L C 0.556 177.396 176.870 -0.049 0.000 1.006 108 L CA -0.990 53.824 54.840 -0.043 0.000 0.817 108 L CB 1.568 43.588 42.059 -0.065 0.000 1.272 108 L HN 0.823 nan 8.230 nan 0.000 0.421 109 N N 2.205 120.873 118.700 -0.054 0.000 2.412 109 N HA -0.100 4.639 4.740 -0.002 0.000 0.254 109 N C 0.530 175.994 175.510 -0.076 0.000 1.232 109 N CA 0.482 53.499 53.050 -0.054 0.000 0.880 109 N CB 1.236 39.691 38.487 -0.054 0.000 1.076 109 N HN 0.770 nan 8.380 nan 0.000 0.458 110 Q N 1.821 121.584 119.800 -0.062 0.000 2.187 110 Q HA -0.113 4.226 4.340 -0.002 0.000 0.199 110 Q C 0.856 176.804 176.000 -0.087 0.000 0.957 110 Q CA 0.931 56.693 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 0.627 nan 8.270 nan 0.000 0.453 111 Q N -0.479 119.276 119.800 -0.074 0.000 2.061 111 Q HA -0.047 4.292 4.340 -0.002 0.000 0.195 111 Q C 2.148 178.089 176.000 -0.098 0.000 0.967 111 Q CA 1.959 57.718 55.803 -0.074 0.000 0.829 111 Q CB -0.510 28.198 28.738 -0.049 0.000 0.900 111 Q HN 0.498 nan 8.270 nan 0.000 0.450 112 T N -1.924 112.575 114.554 -0.093 0.000 3.067 112 T HA 0.167 4.516 4.350 -0.002 0.000 0.257 112 T C 1.156 175.770 174.700 -0.142 0.000 1.105 112 T CA 0.061 62.102 62.100 -0.098 0.000 1.104 112 T CB 0.032 68.857 68.868 -0.071 0.000 0.925 112 T HN 0.273 nan 8.240 nan 0.000 0.498 113 L N -0.669 120.453 121.223 -0.169 0.000 4.429 113 L HA -0.191 4.148 4.340 -0.002 0.000 0.422 113 L C 0.843 177.637 176.870 -0.126 0.000 1.149 113 L CA 0.004 54.717 54.840 -0.211 0.000 0.972 113 L CB -2.542 39.263 42.059 -0.424 0.000 2.059 113 L HN 0.601 nan 8.230 nan 0.000 0.870 114 A N 0.675 123.442 122.820 -0.089 0.000 2.477 114 A HA 0.423 4.742 4.320 -0.002 0.000 0.246 114 A C 0.627 178.181 177.584 -0.049 0.000 1.078 114 A CA -0.189 51.812 52.037 -0.061 0.000 0.770 114 A CB 0.124 19.088 19.000 -0.059 0.000 1.011 114 A HN 0.292 nan 8.150 nan 0.000 0.494 115 I N 3.655 124.204 120.570 -0.034 0.000 2.578 115 I HA -0.018 4.151 4.170 -0.002 0.000 0.286 115 I C 0.807 176.914 176.117 -0.018 0.000 1.126 115 I CA 0.002 61.290 61.300 -0.020 0.000 1.380 115 I CB 0.373 38.367 38.000 -0.009 0.000 1.408 115 I HN 0.454 nan 8.210 nan 0.000 0.532 116 V N 5.966 125.875 119.914 -0.008 0.000 2.795 116 V HA 0.066 4.185 4.120 -0.002 0.000 0.243 116 V C 0.563 176.675 176.094 0.029 0.000 1.069 116 V CA 0.908 63.212 62.300 0.007 0.000 1.089 116 V CB -0.234 31.593 31.823 0.006 0.000 0.756 116 V HN 0.794 nan 8.190 nan 0.000 0.471 117 N N -1.418 117.295 118.700 0.021 0.000 2.277 117 N HA 0.535 5.274 4.740 -0.002 0.000 0.286 117 N C -1.467 174.055 175.510 0.019 0.000 1.140 117 N CA -0.549 52.517 53.050 0.026 0.000 0.799 117 N CB 3.054 41.555 38.487 0.022 0.000 1.596 117 N HN -0.123 nan 8.380 nan 0.000 0.473 118 V N 2.235 122.162 119.914 0.021 0.000 2.439 118 V HA 0.395 4.514 4.120 -0.002 0.000 0.282 118 V C -0.118 175.986 176.094 0.015 0.000 1.039 118 V CA -0.522 61.788 62.300 0.017 0.000 0.913 118 V CB 0.918 32.752 31.823 0.018 0.000 0.983 118 V HN 0.435 nan 8.190 nan 0.000 0.460 119 L N 6.623 127.853 121.223 0.013 0.000 2.334 119 L HA 0.529 4.868 4.340 -0.002 0.000 0.275 119 L C -1.650 175.226 176.870 0.011 0.000 1.036 119 L CA -1.785 53.061 54.840 0.011 0.000 0.807 119 L CB 1.310 43.375 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