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 2zkz_1_D DATA FIRST_RESID 10 DATA SEQUENCE EYXSLEDDAE LLKTXAHPXR LKIVNELYKH KALNVTQIIQ ILKLPQSTVS DATA SEQUENCE QHLCKXRGKV LKRXXXXXXX YYSINNPKVE GIIKLLNPI 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.650 176.600 0.083 0.000 1.382 10 E CA 0.000 56.441 56.400 0.068 0.000 0.976 10 E CB 0.000 29.733 29.700 0.054 0.000 0.812 14 L N 0.692 121.885 121.223 -0.051 0.000 2.093 14 L HA -0.005 4.335 4.340 0.000 0.000 0.208 14 L C 2.795 179.645 176.870 -0.033 0.000 1.085 14 L CA 2.101 56.921 54.840 -0.034 0.000 0.755 14 L CB -0.551 41.505 42.059 -0.005 0.000 0.904 14 L HN 0.913 nan 8.230 nan 0.000 0.435 15 E N 0.532 120.717 120.200 -0.025 0.000 2.047 15 E HA -0.221 4.129 4.350 0.000 0.000 0.191 15 E C 1.747 178.330 176.600 -0.029 0.000 0.987 15 E CA 1.518 57.907 56.400 -0.019 0.000 0.799 15 E CB -0.070 29.625 29.700 -0.008 0.000 0.752 15 E HN 0.336 nan 8.360 nan 0.000 0.449 16 D N 0.667 121.038 120.400 -0.048 0.000 2.123 16 D HA -0.163 4.477 4.640 0.000 0.000 0.196 16 D C 1.423 177.691 176.300 -0.054 0.000 0.992 16 D CA 1.406 55.372 54.000 -0.056 0.000 0.833 16 D CB -0.282 40.462 40.800 -0.093 0.000 0.954 16 D HN 0.309 nan 8.370 nan 0.000 0.455 17 D N 0.824 121.184 120.400 -0.067 0.000 2.097 17 D HA -0.101 4.539 4.640 0.000 0.000 0.195 17 D C 2.101 178.381 176.300 -0.034 0.000 0.989 17 D CA 1.189 55.156 54.000 -0.055 0.000 0.827 17 D CB -0.338 40.426 40.800 -0.060 0.000 0.966 17 D HN 0.124 nan 8.370 nan 0.000 0.456 18 A N 1.335 124.138 122.820 -0.028 0.000 1.883 18 A HA -0.232 4.088 4.320 0.000 0.000 0.217 18 A C 2.093 179.670 177.584 -0.012 0.000 1.186 18 A CA 1.639 53.665 52.037 -0.019 0.000 0.624 18 A CB -0.646 18.346 19.000 -0.014 0.000 0.822 18 A HN 0.208 nan 8.150 nan 0.000 0.444 19 E N -0.500 119.695 120.200 -0.009 0.000 2.153 19 E HA -0.145 4.205 4.350 0.000 0.000 0.194 19 E C 1.978 178.581 176.600 0.005 0.000 0.988 19 E CA 0.838 57.238 56.400 0.001 0.000 0.811 19 E CB -0.220 29.481 29.700 0.002 0.000 0.746 19 E HN 0.552 nan 8.360 nan 0.000 0.466 20 L N 1.103 122.323 121.223 -0.004 0.000 2.027 20 L HA -0.156 4.184 4.340 0.000 0.000 0.206 20 L C 2.091 178.962 176.870 0.002 0.000 1.074 20 L CA 1.528 56.368 54.840 -0.000 0.000 0.745 20 L CB -0.503 41.548 42.059 -0.012 0.000 0.898 20 L HN 0.216 nan 8.230 nan 0.000 0.433 21 L N 0.032 121.250 121.223 -0.009 0.000 2.093 21 L HA -0.237 4.103 4.340 0.000 0.000 0.208 21 L C 2.681 179.543 176.870 -0.014 0.000 1.085 21 L CA 1.370 56.201 54.840 -0.015 0.000 0.755 21 L CB -0.560 41.485 42.059 -0.024 0.000 0.904 21 L HN 0.307 nan 8.230 nan 0.000 0.435 22 K N -0.212 120.185 120.400 -0.005 0.000 2.057 22 K HA -0.094 4.226 4.320 0.000 0.000 0.207 22 K C 0.983 177.612 176.600 0.048 0.000 1.049 22 K CA 1.052 57.340 56.287 0.002 0.000 0.931 22 K CB -0.023 32.485 32.500 0.014 0.000 0.714 22 K HN 0.192 nan 8.250 nan 0.000 0.440 26 H N -0.111 118.954 119.070 -0.010 0.000 2.759 26 H HA 0.382 4.938 4.556 0.000 0.000 0.354 26 H C -2.822 172.475 175.328 -0.053 0.000 1.074 26 H CA -1.342 54.700 56.048 -0.009 0.000 1.226 26 H CB 2.091 31.871 29.762 0.029 0.000 1.648 26 H HN 0.196 nan 8.280 nan 0.000 0.529 30 L N 1.618 122.811 121.223 -0.050 0.000 2.046 30 L HA -0.118 4.222 4.340 0.000 0.000 0.208 30 L C 2.409 179.258 176.870 -0.035 0.000 1.077 30 L CA 1.506 56.326 54.840 -0.034 0.000 0.747 30 L CB -0.372 41.668 42.059 -0.031 0.000 0.896 30 L HN 0.060 nan 8.230 nan 0.000 0.432 31 K N 1.223 121.592 120.400 -0.051 0.000 2.009 31 K HA -0.178 4.142 4.320 0.000 0.000 0.210 31 K C 1.850 178.432 176.600 -0.030 0.000 1.049 31 K CA 1.742 58.005 56.287 -0.039 0.000 0.929 31 K CB -0.425 32.041 32.500 -0.058 0.000 0.714 31 K HN 0.180 nan 8.250 nan 0.000 0.440 32 I N -0.026 120.507 120.570 -0.060 0.000 2.163 32 I HA -0.286 3.884 4.170 0.000 0.000 0.243 32 I C 2.133 178.251 176.117 0.002 0.000 1.085 32 I CA 1.175 62.447 61.300 -0.047 0.000 1.347 32 I CB -0.342 37.605 38.000 -0.089 0.000 1.044 32 I HN -0.028 nan 8.210 nan 0.000 0.408 33 V N 1.156 121.072 119.914 0.004 0.000 2.332 33 V HA -0.320 3.800 4.120 0.000 0.000 0.248 33 V C 2.252 178.395 176.094 0.082 0.000 1.055 33 V CA 2.435 64.759 62.300 0.040 0.000 1.038 33 V CB -0.963 30.871 31.823 0.019 0.000 0.651 33 V HN 0.491 nan 8.190 nan 0.000 0.450 34 N N 0.081 118.816 118.700 0.058 0.000 2.104 34 N HA -0.194 4.546 4.740 0.000 0.000 0.190 34 N C 1.812 177.439 175.510 0.195 0.000 1.024 34 N CA 1.461 54.570 53.050 0.099 0.000 0.853 34 N CB -0.116 38.401 38.487 0.050 0.000 1.008 34 N HN 0.407 nan 8.380 nan 0.000 0.424 35 E N 0.173 120.458 120.200 0.141 0.000 2.106 35 E HA -0.077 4.273 4.350 0.000 0.000 0.192 35 E C 1.922 178.664 176.600 0.236 0.000 0.984 35 E CA 0.581 57.085 56.400 0.173 0.000 0.806 35 E CB -0.270 29.454 29.700 0.040 0.000 0.750 35 E HN 0.496 nan 8.360 nan 0.000 0.458 36 L N 0.074 121.402 121.223 0.174 0.000 2.465 36 L HA -0.107 4.233 4.340 0.000 0.000 0.224 36 L C 2.262 179.250 176.870 0.195 0.000 1.145 36 L CA 0.507 55.452 54.840 0.175 0.000 0.834 36 L CB -0.286 41.859 42.059 0.142 0.000 0.944 36 L HN 0.138 nan 8.230 nan 0.000 0.451 37 Y N 0.646 121.000 120.300 0.090 0.000 2.397 37 Y HA -0.052 4.498 4.550 0.000 0.000 0.292 37 Y C 2.192 178.117 175.900 0.042 0.000 1.115 37 Y CA 1.048 59.182 58.100 0.056 0.000 1.208 37 Y CB 0.159 38.642 38.460 0.038 0.000 1.046 37 Y HN -0.049 nan 8.280 nan 0.000 0.552 38 K N -1.127 119.273 120.400 0.001 0.000 2.361 38 K HA 0.025 4.345 4.320 0.000 0.000 0.196 38 K C 0.360 176.744 176.600 -0.359 0.000 1.039 38 K CA 0.932 57.094 56.287 -0.209 0.000 1.001 38 K CB 0.102 32.571 32.500 -0.052 0.000 0.795 38 K HN 0.447 nan 8.250 nan 0.000 0.495 39 H N -0.845 118.195 119.070 -0.050 0.000 3.058 39 H HA 0.140 4.696 4.556 0.000 0.000 0.266 39 H C 0.650 175.960 175.328 -0.030 0.000 1.135 39 H CA 0.149 56.178 56.048 -0.031 0.000 1.174 39 H CB 0.990 30.759 29.762 0.011 0.000 1.581 39 H HN -0.035 nan 8.280 nan 0.000 0.553 40 K N 0.523 120.961 120.400 0.063 0.000 4.770 40 K HA -0.250 4.070 4.320 0.000 0.000 0.417 40 K C -0.438 176.209 176.600 0.078 0.000 0.474 40 K CA 1.686 57.995 56.287 0.037 0.000 1.797 40 K CB -1.431 31.061 32.500 -0.014 0.000 1.001 40 K HN 0.400 nan 8.250 nan 0.000 0.567 41 A N -0.031 122.848 122.820 0.098 0.000 2.513 41 A HA 0.686 5.006 4.320 0.000 0.000 0.296 41 A C -1.298 176.401 177.584 0.192 0.000 1.052 41 A CA -0.529 51.584 52.037 0.127 0.000 0.714 41 A CB 1.180 20.201 19.000 0.036 0.000 1.279 41 A HN 0.184 nan 8.150 nan 0.000 0.397 42 L N 2.801 124.193 121.223 0.282 0.000 2.393 42 L HA 0.537 4.877 4.340 0.000 0.000 0.260 42 L C -0.132 176.935 176.870 0.329 0.000 1.002 42 L CA -1.115 53.899 54.840 0.290 0.000 0.818 42 L CB 2.319 44.445 42.059 0.112 0.000 1.369 42 L HN 0.930 nan 8.230 nan 0.000 0.412 43 N N 0.766 119.569 118.700 0.173 0.000 2.447 43 N HA 0.207 4.947 4.740 0.000 0.000 0.271 43 N C 0.680 176.202 175.510 0.020 0.000 1.226 43 N CA -0.600 52.396 53.050 -0.091 0.000 0.980 43 N CB 1.500 39.717 38.487 -0.451 0.000 1.206 43 N HN 0.305 nan 8.380 nan 0.000 0.558 44 V N 0.607 120.534 119.914 0.022 0.000 2.287 44 V HA -0.252 3.868 4.120 0.000 0.000 0.248 44 V C 2.366 178.451 176.094 -0.015 0.000 1.053 44 V CA 2.496 64.806 62.300 0.017 0.000 1.027 44 V CB -1.350 30.490 31.823 0.027 0.000 0.646 44 V HN 0.793 nan 8.190 nan 0.000 0.447 45 T N -0.539 113.998 114.554 -0.028 0.000 2.720 45 T HA -0.304 4.046 4.350 0.000 0.000 0.268 45 T C 1.952 176.642 174.700 -0.016 0.000 1.037 45 T CA 1.933 64.019 62.100 -0.023 0.000 1.144 45 T CB -0.285 68.568 68.868 -0.026 0.000 0.864 45 T HN 0.554 nan 8.240 nan 0.000 0.444 46 Q N 0.148 119.941 119.800 -0.011 0.000 2.046 46 Q HA 0.054 4.394 4.340 0.000 0.000 0.200 46 Q C 2.412 178.392 176.000 -0.033 0.000 0.975 46 Q CA 1.168 56.963 55.803 -0.012 0.000 0.836 46 Q CB -0.312 28.432 28.738 0.010 0.000 0.896 46 Q HN 0.499 nan 8.270 nan 0.000 0.428 47 I N 1.163 121.716 120.570 -0.029 0.000 2.163 47 I HA -0.308 3.862 4.170 0.000 0.000 0.243 47 I C 2.434 178.527 176.117 -0.041 0.000 1.085 47 I CA 1.362 62.636 61.300 -0.045 0.000 1.347 47 I CB -0.646 37.322 38.000 -0.053 0.000 1.044 47 I HN 0.349 nan 8.210 nan 0.000 0.408 48 I N -0.859 119.693 120.570 -0.031 0.000 2.335 48 I HA -0.312 3.858 4.170 0.000 0.000 0.251 48 I C 2.525 178.630 176.117 -0.020 0.000 1.129 48 I CA 1.578 62.864 61.300 -0.023 0.000 1.402 48 I CB -0.626 37.363 38.000 -0.017 0.000 1.069 48 I HN 0.348 nan 8.210 nan 0.000 0.424 49 Q N 1.658 121.445 119.800 -0.022 0.000 2.046 49 Q HA -0.146 4.194 4.340 0.000 0.000 0.200 49 Q C 2.374 178.361 176.000 -0.021 0.000 0.975 49 Q CA 2.038 57.830 55.803 -0.018 0.000 0.836 49 Q CB -0.088 28.640 28.738 -0.016 0.000 0.896 49 Q HN 0.680 nan 8.270 nan 0.000 0.428 50 I N 0.442 120.991 120.570 -0.035 0.000 2.286 50 I HA -0.271 3.899 4.170 0.000 0.000 0.248 50 I C 1.824 177.926 176.117 -0.025 0.000 1.115 50 I CA 0.670 61.948 61.300 -0.036 0.000 1.392 50 I CB -0.106 37.855 38.000 -0.065 0.000 1.065 50 I HN 0.248 nan 8.210 nan 0.000 0.418 51 L N 0.087 121.293 121.223 -0.028 0.000 2.209 51 L HA -0.014 4.326 4.340 0.000 0.000 0.207 51 L C 1.262 178.124 176.870 -0.013 0.000 1.094 51 L CA 1.047 55.873 54.840 -0.023 0.000 0.790 51 L CB -0.375 41.666 42.059 -0.031 0.000 0.932 51 L HN 0.128 nan 8.230 nan 0.000 0.447 52 K N -1.139 119.254 120.400 -0.011 0.000 3.467 52 K HA -0.147 4.173 4.320 0.000 0.000 0.309 52 K C -0.047 176.551 176.600 -0.003 0.000 1.350 52 K CA 0.614 56.897 56.287 -0.006 0.000 0.934 52 K CB -2.262 30.235 32.500 -0.004 0.000 1.312 52 K HN 0.246 nan 8.250 nan 0.000 0.461 53 L N 1.824 123.046 121.223 -0.001 0.000 2.387 53 L HA 0.416 4.756 4.340 0.000 0.000 0.266 53 L C -1.494 175.378 176.870 0.003 0.000 1.059 53 L CA -2.094 52.749 54.840 0.006 0.000 0.801 53 L CB 0.628 42.699 42.059 0.019 0.000 1.223 53 L HN -0.142 nan 8.230 nan 0.000 0.456 54 P HA -0.076 nan 4.420 nan 0.000 0.268 54 P C -0.088 177.209 177.300 -0.006 0.000 1.205 54 P CA -0.143 62.955 63.100 -0.003 0.000 0.771 54 P CB 0.755 32.452 31.700 -0.006 0.000 0.858 55 Q N 3.143 122.937 119.800 -0.010 0.000 2.152 55 Q HA -0.195 4.145 4.340 0.000 0.000 0.206 55 Q C 1.655 177.643 176.000 -0.020 0.000 0.985 55 Q CA 2.883 58.678 55.803 -0.014 0.000 0.863 55 Q CB -0.713 28.017 28.738 -0.013 0.000 0.904 55 Q HN 0.593 nan 8.270 nan 0.000 0.422 56 S N -0.641 115.045 115.700 -0.023 0.000 2.382 56 S HA -0.104 4.366 4.470 0.000 0.000 0.228 56 S C 2.000 176.568 174.600 -0.052 0.000 1.027 56 S CA 1.607 59.786 58.200 -0.035 0.000 0.991 56 S CB -0.724 62.456 63.200 -0.034 0.000 0.823 56 S HN 0.437 nan 8.310 nan 0.000 0.469 57 T N 1.985 116.514 114.554 -0.041 0.000 2.857 57 T HA 0.056 4.406 4.350 0.000 0.000 0.266 57 T C 1.895 176.591 174.700 -0.007 0.000 1.048 57 T CA 1.271 63.338 62.100 -0.055 0.000 1.139 57 T CB -0.450 68.417 68.868 -0.002 0.000 0.874 57 T HN 0.293 nan 8.240 nan 0.000 0.455 58 V N 1.188 121.119 119.914 0.028 0.000 2.379 58 V HA -0.123 3.997 4.120 0.000 0.000 0.245 58 V C 2.705 178.790 176.094 -0.015 0.000 1.044 58 V CA 1.790 64.117 62.300 0.044 0.000 1.036 58 V CB -0.724 31.097 31.823 -0.004 0.000 0.664 58 V HN 0.473 nan 8.190 nan 0.000 0.453 59 S N -0.591 115.084 115.700 -0.042 0.000 2.399 59 S HA -0.287 4.183 4.470 0.000 0.000 0.231 59 S C 2.045 176.604 174.600 -0.069 0.000 1.022 59 S CA 2.060 60.228 58.200 -0.053 0.000 0.983 59 S CB -0.200 62.981 63.200 -0.032 0.000 0.803 59 S HN 0.618 nan 8.310 nan 0.000 0.480 60 Q N 0.431 120.169 119.800 -0.103 0.000 2.079 60 Q HA -0.076 4.264 4.340 0.000 0.000 0.200 60 Q C 1.635 177.529 176.000 -0.177 0.000 0.974 60 Q CA 2.062 57.770 55.803 -0.158 0.000 0.840 60 Q CB -0.562 28.038 28.738 -0.230 0.000 0.898 60 Q HN 0.817 nan 8.270 nan 0.000 0.430 61 H N -0.787 118.217 119.070 -0.111 0.000 2.389 61 H HA -0.014 4.542 4.556 0.000 0.000 0.299 61 H C 1.772 177.023 175.328 -0.129 0.000 1.081 61 H CA 1.471 57.442 56.048 -0.127 0.000 1.345 61 H CB 0.117 29.807 29.762 -0.120 0.000 1.393 61 H HN 0.186 nan 8.280 nan 0.000 0.520 62 L N 0.251 121.446 121.223 -0.047 0.000 2.046 62 L HA -0.211 4.129 4.340 0.000 0.000 0.208 62 L C 2.727 179.555 176.870 -0.069 0.000 1.077 62 L CA 1.195 55.928 54.840 -0.178 0.000 0.747 62 L CB -0.513 41.308 42.059 -0.397 0.000 0.896 62 L HN 0.593 nan 8.230 nan 0.000 0.432 63 C N -1.289 117.991 119.300 -0.032 0.000 2.422 63 C HA -0.025 4.435 4.460 0.000 0.000 0.279 63 C C 1.792 176.788 174.990 0.009 0.000 1.305 63 C CA -0.325 58.699 59.018 0.009 0.000 1.757 63 C CB -0.664 27.074 27.740 -0.004 0.000 1.962 63 C HN 0.175 nan 8.230 nan 0.000 0.499 67 G N 4.290 113.139 108.800 0.082 0.000 3.355 67 G HA2 -0.304 3.656 3.960 0.000 0.000 0.247 67 G HA3 -0.304 3.656 3.960 0.000 0.000 0.247 67 G C 0.454 175.383 174.900 0.049 0.000 1.818 67 G CA 0.226 45.358 45.100 0.054 0.000 1.309 67 G HN 0.533 nan 8.290 nan 0.000 0.546 68 K N 0.475 120.900 120.400 0.041 0.000 2.062 68 K HA 0.242 4.562 4.320 0.000 0.000 0.205 68 K C 2.567 179.190 176.600 0.039 0.000 1.051 68 K CA 1.638 57.944 56.287 0.033 0.000 0.941 68 K CB -0.118 32.395 32.500 0.022 0.000 0.719 68 K HN 0.284 nan 8.250 nan 0.000 0.440 69 V N 1.490 121.432 119.914 0.047 0.000 2.379 69 V HA -0.019 4.101 4.120 0.000 0.000 0.243 69 V C 1.218 177.354 176.094 0.071 0.000 1.035 69 V CA 1.045 63.375 62.300 0.050 0.000 1.035 69 V CB -0.144 31.706 31.823 0.047 0.000 0.673 69 V HN 0.136 nan 8.190 nan 0.000 0.457 70 L N -0.643 120.637 121.223 0.096 0.000 2.323 70 L HA 0.791 5.131 4.340 0.000 0.000 0.265 70 L C -0.195 176.765 176.870 0.150 0.000 1.012 70 L CA -0.434 54.493 54.840 0.144 0.000 0.820 70 L CB 1.682 43.862 42.059 0.203 0.000 1.334 70 L HN 0.100 nan 8.230 nan 0.000 0.427 71 K N 1.055 121.542 120.400 0.144 0.000 2.409 71 K HA 0.934 5.254 4.320 0.000 0.000 0.252 71 K C -0.930 175.663 176.600 -0.010 0.000 1.036 71 K CA -0.708 55.621 56.287 0.069 0.000 0.871 71 K CB 2.191 34.717 32.500 0.043 0.000 1.374 71 K HN 0.739 nan 8.250 nan 0.000 0.459 81 Y N 1.896 122.291 120.300 0.158 0.000 2.387 81 Y HA 0.728 5.278 4.550 0.000 0.000 0.330 81 Y C 0.415 176.376 175.900 0.102 0.000 1.133 81 Y CA -0.345 57.815 58.100 0.100 0.000 1.152 81 Y CB 2.202 40.699 38.460 0.062 0.000 1.215 81 Y HN 0.502 nan 8.280 nan 0.000 0.466 82 S N 1.382 117.218 115.700 0.226 0.000 2.570 82 S HA 0.594 5.064 4.470 0.000 0.000 0.270 82 S C -1.161 173.521 174.600 0.137 0.000 1.149 82 S CA -1.041 57.251 58.200 0.154 0.000 0.837 82 S CB 0.946 64.204 63.200 0.097 0.000 1.124 82 S HN 0.537 nan 8.310 nan 0.000 0.465 83 I N 2.804 123.444 120.570 0.117 0.000 2.598 83 I HA 0.095 4.265 4.170 0.000 0.000 0.284 83 I C 1.540 177.705 176.117 0.081 0.000 1.140 83 I CA -0.051 61.310 61.300 0.102 0.000 1.420 83 I CB 0.153 38.219 38.000 0.109 0.000 1.387 83 I HN 0.876 nan 8.210 nan 0.000 0.553 84 N N 5.265 124.008 118.700 0.073 0.000 2.284 84 N HA -0.076 4.664 4.740 0.000 0.000 0.210 84 N C 0.733 176.271 175.510 0.046 0.000 1.029 84 N CA -0.271 52.812 53.050 0.056 0.000 1.039 84 N CB 0.076 38.595 38.487 0.053 0.000 1.268 84 N HN 0.617 nan 8.380 nan 0.000 0.546 85 N N 0.738 119.462 118.700 0.039 0.000 2.225 85 N HA -0.052 4.688 4.740 0.000 0.000 0.257 85 N C -2.039 173.490 175.510 0.033 0.000 1.252 85 N CA -0.648 52.419 53.050 0.029 0.000 0.833 85 N CB 1.188 39.687 38.487 0.019 0.000 1.068 85 N HN 0.171 nan 8.380 nan 0.000 0.468 86 P HA -0.072 nan 4.420 nan 0.000 0.220 86 P C 0.681 177.995 177.300 0.023 0.000 1.152 86 P CA 1.000 64.120 63.100 0.032 0.000 0.812 86 P CB 0.272 31.989 31.700 0.029 0.000 0.792 87 K N -0.310 120.097 120.400 0.011 0.000 2.211 87 K HA -0.054 4.266 4.320 0.000 0.000 0.204 87 K C 1.956 178.554 176.600 -0.003 0.000 1.047 87 K CA 0.919 57.206 56.287 -0.001 0.000 0.935 87 K CB -1.413 31.079 32.500 -0.013 0.000 0.728 87 K HN 0.117 nan 8.250 nan 0.000 0.452 88 V N 1.714 121.633 119.914 0.007 0.000 2.255 88 V HA -0.243 3.877 4.120 0.000 0.000 0.247 88 V C 2.264 178.358 176.094 -0.001 0.000 1.051 88 V CA 1.810 64.115 62.300 0.008 0.000 1.018 88 V CB -0.423 31.416 31.823 0.028 0.000 0.641 88 V HN 0.375 nan 8.190 nan 0.000 0.445 89 E N 0.131 120.345 120.200 0.023 0.000 2.110 89 E HA -0.159 4.191 4.350 0.000 0.000 0.193 89 E C 2.314 178.884 176.600 -0.050 0.000 0.988 89 E CA 1.198 57.612 56.400 0.023 0.000 0.804 89 E CB -0.485 29.288 29.700 0.121 0.000 0.745 89 E HN 0.660 nan 8.360 nan 0.000 0.458 90 G N 1.297 110.084 108.800 -0.021 0.000 2.418 90 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 90 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 90 G C 1.591 176.454 174.900 -0.062 0.000 1.158 90 G CA 0.556 45.635 45.100 -0.035 0.000 0.771 90 G HN 0.124 nan 8.290 nan 0.000 0.545 91 I N 0.051 120.588 120.570 -0.055 0.000 2.252 91 I HA -0.103 4.067 4.170 0.000 0.000 0.245 91 I C 2.525 178.588 176.117 -0.091 0.000 1.102 91 I CA 0.601 61.865 61.300 -0.059 0.000 1.385 91 I CB -0.145 37.830 38.000 -0.042 0.000 1.064 91 I HN 0.129 nan 8.210 nan 0.000 0.414 92 I N 1.056 121.554 120.570 -0.121 0.000 2.394 92 I HA -0.248 3.922 4.170 0.000 0.000 0.251 92 I C 2.290 178.249 176.117 -0.263 0.000 1.136 92 I CA 1.729 62.926 61.300 -0.171 0.000 1.425 92 I CB -0.346 37.545 38.000 -0.181 0.000 1.079 92 I HN 0.060 nan 8.210 nan 0.000 0.425 93 K N -0.470 119.742 120.400 -0.313 0.000 2.062 93 K HA -0.099 4.221 4.320 0.000 0.000 0.205 93 K C 1.935 178.441 176.600 -0.157 0.000 1.051 93 K CA 1.237 57.333 56.287 -0.317 0.000 0.941 93 K CB -0.371 31.975 32.500 -0.257 0.000 0.719 93 K HN 0.225 nan 8.250 nan 0.000 0.440 94 L N 1.182 122.338 121.223 -0.112 0.000 2.275 94 L HA -0.071 4.269 4.340 0.000 0.000 0.215 94 L C 1.453 178.284 176.870 -0.064 0.000 1.119 94 L CA 1.485 56.283 54.840 -0.070 0.000 0.790 94 L CB -0.033 41.994 42.059 -0.053 0.000 0.919 94 L HN 0.116 nan 8.230 nan 0.000 0.443 95 L N -1.423 119.752 121.223 -0.080 0.000 2.554 95 L HA 0.120 4.460 4.340 0.000 0.000 0.225 95 L C 0.920 177.753 176.870 -0.061 0.000 1.104 95 L CA -0.211 54.591 54.840 -0.064 0.000 0.866 95 L CB -0.426 41.596 42.059 -0.062 0.000 1.047 95 L HN 0.239 nan 8.230 nan 0.000 0.468 96 N N 1.599 120.252 118.700 -0.079 0.000 2.326 96 N HA 0.096 4.836 4.740 0.000 0.000 0.239 96 N C -2.027 173.463 175.510 -0.033 0.000 1.301 96 N CA -1.150 51.866 53.050 -0.058 0.000 0.909 96 N CB 0.214 38.657 38.487 -0.072 0.000 1.156 96 N HN -0.043 nan 8.380 nan 0.000 0.462 97 P HA 0.015 nan 4.420 nan 0.000 0.260 97 P C 0.365 177.661 177.300 -0.007 0.000 1.185 97 P CA 0.356 63.453 63.100 -0.005 0.000 0.763 97 P CB 0.187 31.888 31.700 0.003 0.000 0.776 98 I N 0.000 120.569 120.570 -0.002 0.000 2.984 98 I HA 0.000 4.170 4.170 0.000 0.000 0.288 98 I CA 0.000 61.301 61.300 0.002 0.000 1.566 98 I CB 0.000 38.012 38.000 0.021 0.000 1.214 98 I HN 0.000 nan 8.210 nan 0.000 0.494