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 1sv0_1_A DATA FIRST_RESID 43 DATA SEQUENCE LPPSLPSDPR LWSREDVLVF LRFCVREFDL PKLDFDLFQM NGKRLCLLTR DATA SEQUENCE ADFGHRCPGA GDVLHNVLQM LIIESHS 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 43 L HA 0.000 nan 4.340 nan 0.000 0.000 43 L C 0.000 176.648 176.870 -0.371 0.000 0.000 43 L CA 0.000 54.461 54.840 -0.632 0.000 0.000 43 L CB 0.000 41.340 42.059 -1.198 0.000 0.000 44 P HA 0.087 nan 4.420 nan 0.000 0.259 44 P C -2.078 175.129 177.300 -0.155 0.000 1.155 44 P CA -0.427 62.543 63.100 -0.217 0.000 0.759 44 P CB -0.008 31.557 31.700 -0.225 0.000 0.753 45 P HA -0.082 nan 4.420 nan 0.000 0.233 45 P C 0.796 178.063 177.300 -0.055 0.000 1.167 45 P CA 0.888 63.952 63.100 -0.060 0.000 0.770 45 P CB 0.286 31.962 31.700 -0.041 0.000 0.837 46 S N -0.172 115.482 115.700 -0.075 0.000 2.402 46 S HA -0.028 4.483 4.470 0.068 0.000 0.229 46 S C 0.971 175.524 174.600 -0.079 0.000 1.021 46 S CA 0.368 58.526 58.200 -0.071 0.000 0.974 46 S CB -0.602 62.547 63.200 -0.084 0.000 0.800 46 S HN 0.088 nan 8.310 nan 0.000 0.484 47 L N 3.759 124.909 121.223 -0.122 0.000 2.410 47 L HA 0.252 4.633 4.340 0.068 0.000 0.273 47 L C -1.883 175.031 176.870 0.074 0.000 1.152 47 L CA -1.826 52.930 54.840 -0.140 0.000 0.855 47 L CB -0.383 41.481 42.059 -0.324 0.000 1.129 47 L HN 0.055 nan 8.230 nan 0.000 0.463 48 P HA 0.076 nan 4.420 nan 0.000 0.272 48 P C 0.485 177.941 177.300 0.261 0.000 1.223 48 P CA -0.245 62.980 63.100 0.209 0.000 0.784 48 P CB 0.669 32.492 31.700 0.204 0.000 0.923 49 S N 0.615 116.368 115.700 0.089 0.000 2.370 49 S HA -0.201 4.310 4.470 0.068 0.000 0.226 49 S C 0.717 175.261 174.600 -0.093 0.000 1.033 49 S CA 1.149 59.360 58.200 0.018 0.000 1.011 49 S CB -0.919 62.260 63.200 -0.036 0.000 0.852 49 S HN 0.575 nan 8.310 nan 0.000 0.457 50 D N 2.888 123.190 120.400 -0.164 0.000 2.380 50 D HA 0.392 5.073 4.640 0.068 0.000 0.230 50 D C -1.871 174.082 176.300 -0.579 0.000 1.154 50 D CA -2.582 51.225 54.000 -0.322 0.000 0.859 50 D CB 1.418 42.059 40.800 -0.264 0.000 1.045 50 D HN 0.011 nan 8.370 nan 0.000 0.495 51 P HA -0.161 nan 4.420 nan 0.000 0.217 51 P C 0.945 177.606 177.300 -1.066 0.000 1.148 51 P CA 1.031 62.914 63.100 -2.029 0.000 0.828 51 P CB 0.182 30.831 31.700 -1.752 0.000 0.783 52 R N -0.871 119.294 120.500 -0.558 0.000 2.293 52 R HA -0.024 4.357 4.340 0.068 0.000 0.219 52 R C 1.561 177.762 176.300 -0.166 0.000 1.091 52 R CA 0.782 56.717 56.100 -0.274 0.000 1.004 52 R CB -0.594 29.599 30.300 -0.177 0.000 0.865 52 R HN 0.305 nan 8.270 nan 0.000 0.469 53 L N -0.750 120.360 121.223 -0.187 0.000 2.640 53 L HA 0.155 4.536 4.340 0.068 0.000 0.230 53 L C 0.003 176.957 176.870 0.139 0.000 1.123 53 L CA -0.619 54.208 54.840 -0.022 0.000 0.900 53 L CB 0.003 42.053 42.059 -0.015 0.000 1.146 53 L HN 0.094 nan 8.230 nan 0.000 0.484 54 W N 2.006 123.288 121.300 -0.030 0.000 2.181 54 W HA 0.122 4.813 4.660 0.052 0.000 0.335 54 W C 1.244 177.765 176.519 0.003 0.000 1.310 54 W CA -1.034 56.300 57.345 -0.019 0.000 1.226 54 W CB 0.216 29.660 29.460 -0.027 0.000 1.155 54 W HN 0.051 nan 8.180 nan 0.000 0.565 55 S N 2.689 118.519 115.700 0.216 0.000 2.661 55 S HA 0.372 4.883 4.470 0.068 0.000 0.265 55 S C 1.246 175.920 174.600 0.125 0.000 1.225 55 S CA -0.474 57.800 58.200 0.123 0.000 0.986 55 S CB 1.236 64.474 63.200 0.063 0.000 1.008 55 S HN 0.498 nan 8.310 nan 0.000 0.565 56 R N 0.154 120.711 120.500 0.094 0.000 2.081 56 R HA -0.081 4.299 4.340 0.068 0.000 0.235 56 R C 2.221 178.562 176.300 0.068 0.000 1.131 56 R CA 1.579 57.738 56.100 0.100 0.000 0.960 56 R CB -0.470 29.878 30.300 0.080 0.000 0.856 56 R HN 0.779 nan 8.270 nan 0.000 0.436 57 E N 1.005 121.219 120.200 0.024 0.000 2.150 57 E HA -0.154 4.237 4.350 0.068 0.000 0.193 57 E C 1.203 177.762 176.600 -0.069 0.000 0.985 57 E CA 1.329 57.717 56.400 -0.021 0.000 0.814 57 E CB -0.103 29.576 29.700 -0.034 0.000 0.752 57 E HN 0.180 nan 8.360 nan 0.000 0.466 58 D N -0.486 119.859 120.400 -0.092 0.000 2.117 58 D HA -0.117 4.564 4.640 0.068 0.000 0.198 58 D C 1.961 178.076 176.300 -0.308 0.000 0.982 58 D CA 1.088 54.916 54.000 -0.287 0.000 0.828 58 D CB -0.153 40.424 40.800 -0.372 0.000 0.967 58 D HN 0.118 nan 8.370 nan 0.000 0.464 59 V N 1.333 121.235 119.914 -0.021 0.000 2.332 59 V HA -0.218 3.943 4.120 0.068 0.000 0.248 59 V C 2.618 178.813 176.094 0.168 0.000 1.055 59 V CA 1.153 63.563 62.300 0.184 0.000 1.038 59 V CB -0.401 31.608 31.823 0.310 0.000 0.651 59 V HN 0.207 nan 8.190 nan 0.000 0.450 60 L N -0.884 120.385 121.223 0.076 0.000 2.093 60 L HA -0.116 4.264 4.340 0.068 0.000 0.208 60 L C 2.477 179.323 176.870 -0.039 0.000 1.085 60 L CA 0.920 55.777 54.840 0.028 0.000 0.755 60 L CB -0.675 41.342 42.059 -0.071 0.000 0.904 60 L HN 0.188 nan 8.230 nan 0.000 0.435 61 V N -0.019 119.844 119.914 -0.084 0.000 2.287 61 V HA -0.330 3.831 4.120 0.068 0.000 0.248 61 V C 2.314 178.388 176.094 -0.033 0.000 1.053 61 V CA 2.101 64.342 62.300 -0.098 0.000 1.027 61 V CB -0.596 31.127 31.823 -0.166 0.000 0.646 61 V HN 0.368 nan 8.190 nan 0.000 0.447 62 F N 0.524 120.339 119.950 -0.226 0.000 2.095 62 F HA -0.216 4.330 4.527 0.030 0.000 0.298 62 F C 2.032 177.899 175.800 0.112 0.000 1.104 62 F CA 1.835 59.755 58.000 -0.134 0.000 1.232 62 F CB -0.431 38.413 39.000 -0.260 0.000 0.987 62 F HN 0.045 nan 8.300 nan 0.000 0.475 63 L N 0.042 121.234 121.223 -0.051 0.000 2.046 63 L HA -0.195 4.186 4.340 0.068 0.000 0.208 63 L C 2.726 179.593 176.870 -0.005 0.000 1.077 63 L CA 1.467 56.238 54.840 -0.116 0.000 0.747 63 L CB -0.707 41.389 42.059 0.062 0.000 0.896 63 L HN 0.061 nan 8.230 nan 0.000 0.432 64 R N -0.584 119.964 120.500 0.079 0.000 2.081 64 R HA -0.198 4.183 4.340 0.068 0.000 0.235 64 R C 2.325 178.621 176.300 -0.007 0.000 1.131 64 R CA 1.776 57.919 56.100 0.071 0.000 0.960 64 R CB -0.627 29.649 30.300 -0.041 0.000 0.856 64 R HN 0.256 nan 8.270 nan 0.000 0.436 65 F N 1.055 120.902 119.950 -0.173 0.000 2.134 65 F HA -0.246 4.308 4.527 0.045 0.000 0.299 65 F C 2.199 177.822 175.800 -0.295 0.000 1.097 65 F CA 1.254 59.129 58.000 -0.209 0.000 1.264 65 F CB -0.345 38.537 39.000 -0.196 0.000 1.001 65 F HN -0.052 nan 8.300 nan 0.000 0.479 66 C N -0.347 118.757 119.300 -0.326 0.000 2.446 66 C HA -0.112 4.389 4.460 0.068 0.000 0.277 66 C C 2.869 177.695 174.990 -0.274 0.000 1.275 66 C CA 1.008 59.778 59.018 -0.414 0.000 1.727 66 C CB -1.117 26.445 27.740 -0.297 0.000 2.010 66 C HN 0.440 nan 8.230 nan 0.000 0.486 67 V N 0.907 120.726 119.914 -0.158 0.000 2.332 67 V HA -0.239 3.922 4.120 0.068 0.000 0.248 67 V C 2.682 178.697 176.094 -0.132 0.000 1.055 67 V CA 2.284 64.538 62.300 -0.077 0.000 1.038 67 V CB -0.688 31.132 31.823 -0.006 0.000 0.651 67 V HN 0.540 nan 8.190 nan 0.000 0.450 68 R N -0.280 120.087 120.500 -0.223 0.000 2.057 68 R HA -0.130 4.251 4.340 0.068 0.000 0.229 68 R C 2.351 178.432 176.300 -0.365 0.000 1.136 68 R CA 1.484 57.435 56.100 -0.248 0.000 0.952 68 R CB -0.263 29.887 30.300 -0.250 0.000 0.848 68 R HN 0.437 nan 8.270 nan 0.000 0.430 69 E N -0.141 119.654 120.200 -0.675 0.000 2.160 69 E HA -0.195 4.196 4.350 0.068 0.000 0.195 69 E C 1.502 177.720 176.600 -0.636 0.000 0.991 69 E CA 1.347 57.243 56.400 -0.840 0.000 0.810 69 E CB -0.038 28.794 29.700 -1.447 0.000 0.742 69 E HN 0.460 nan 8.360 nan 0.000 0.466 70 F N -0.134 119.692 119.950 -0.207 0.000 2.678 70 F HA 0.094 4.638 4.527 0.028 0.000 0.305 70 F C 0.420 176.162 175.800 -0.097 0.000 1.090 70 F CA -0.457 57.466 58.000 -0.128 0.000 1.272 70 F CB 0.618 39.552 39.000 -0.111 0.000 1.060 70 F HN -0.186 nan 8.300 nan 0.000 0.576 71 D N 2.208 122.616 120.400 0.014 0.000 2.699 71 D HA -0.186 4.495 4.640 0.068 0.000 0.239 71 D C -0.306 176.008 176.300 0.024 0.000 1.136 71 D CA 0.435 54.435 54.000 0.001 0.000 0.668 71 D CB -1.027 39.776 40.800 0.005 0.000 1.060 71 D HN 0.191 nan 8.370 nan 0.000 0.429 72 L N 0.241 121.481 121.223 0.028 0.000 2.439 72 L HA 0.525 4.906 4.340 0.068 0.000 0.261 72 L C -1.030 175.842 176.870 0.003 0.000 1.153 72 L CA -1.526 53.328 54.840 0.023 0.000 0.808 72 L CB 0.280 42.357 42.059 0.031 0.000 1.126 72 L HN 0.046 nan 8.230 nan 0.000 0.460 73 P HA 0.113 nan 4.420 nan 0.000 0.274 73 P C -1.175 176.113 177.300 -0.020 0.000 1.246 73 P CA -0.673 62.424 63.100 -0.004 0.000 0.795 73 P CB 0.487 32.187 31.700 -0.000 0.000 1.006 74 K N 0.628 121.019 120.400 -0.015 0.000 2.511 74 K HA -0.009 4.351 4.320 0.068 0.000 0.277 74 K C 0.207 176.746 176.600 -0.102 0.000 1.025 74 K CA 0.003 56.272 56.287 -0.030 0.000 1.112 74 K CB -0.265 32.235 32.500 0.000 0.000 0.859 74 K HN 0.274 nan 8.250 nan 0.000 0.485 75 L N 2.649 123.719 121.223 -0.256 0.000 2.357 75 L HA 0.126 4.507 4.340 0.068 0.000 0.273 75 L C -0.110 176.436 176.870 -0.540 0.000 1.080 75 L CA -0.034 54.546 54.840 -0.432 0.000 0.803 75 L CB 1.287 42.921 42.059 -0.709 0.000 1.174 75 L HN 0.505 nan 8.230 nan 0.000 0.443 76 D N 3.017 123.268 120.400 -0.248 0.000 2.468 76 D HA 0.064 4.745 4.640 0.068 0.000 0.218 76 D C 0.830 177.116 176.300 -0.024 0.000 1.155 76 D CA 0.011 53.948 54.000 -0.105 0.000 0.924 76 D CB 0.094 40.890 40.800 -0.006 0.000 1.029 76 D HN 0.413 nan 8.370 nan 0.000 0.515 77 F N 0.989 121.057 119.950 0.196 0.000 2.408 77 F HA -0.113 4.452 4.527 0.063 0.000 0.300 77 F C 2.030 177.948 175.800 0.197 0.000 1.090 77 F CA 0.367 58.510 58.000 0.239 0.000 1.427 77 F CB 0.125 39.207 39.000 0.137 0.000 1.070 77 F HN 0.278 nan 8.300 nan 0.000 0.549 78 D N 0.462 121.007 120.400 0.243 0.000 2.218 78 D HA -0.112 4.569 4.640 0.068 0.000 0.204 78 D C 2.144 178.485 176.300 0.067 0.000 0.976 78 D CA 1.038 55.121 54.000 0.138 0.000 0.853 78 D CB -0.175 40.674 40.800 0.081 0.000 0.939 78 D HN 0.333 nan 8.370 nan 0.000 0.481 79 L N -0.897 120.335 121.223 0.014 0.000 2.554 79 L HA 0.039 4.420 4.340 0.068 0.000 0.226 79 L C 0.750 177.345 176.870 -0.459 0.000 1.137 79 L CA 0.278 54.974 54.840 -0.241 0.000 0.863 79 L CB -0.065 41.768 42.059 -0.377 0.000 0.985 79 L HN -0.112 nan 8.230 nan 0.000 0.451 80 F N -0.940 119.055 119.950 0.075 0.000 2.850 80 F HA 0.228 4.798 4.527 0.071 0.000 0.329 80 F C 0.650 176.525 175.800 0.125 0.000 1.182 80 F CA -0.547 57.514 58.000 0.101 0.000 1.270 80 F CB 0.392 39.494 39.000 0.170 0.000 0.979 80 F HN -0.074 nan 8.300 nan 0.000 0.506 81 Q N 3.258 123.172 119.800 0.189 0.000 2.678 81 Q HA 0.345 4.726 4.340 0.068 0.000 0.222 81 Q C -0.122 175.947 176.000 0.116 0.000 1.281 81 Q CA 0.251 56.145 55.803 0.151 0.000 0.994 81 Q CB 0.350 29.149 28.738 0.103 0.000 1.452 81 Q HN 0.601 nan 8.270 nan 0.000 0.570 82 M N -0.545 119.145 119.600 0.149 0.000 2.682 82 M HA 0.484 5.005 4.480 0.068 0.000 0.272 82 M C -0.974 175.417 176.300 0.152 0.000 1.232 82 M CA -1.212 54.162 55.300 0.123 0.000 0.849 82 M CB 1.493 34.155 32.600 0.104 0.000 1.695 82 M HN 0.084 nan 8.290 nan 0.000 0.481 83 N N 0.828 119.604 118.700 0.126 0.000 2.364 83 N HA 0.459 5.240 4.740 0.068 0.000 0.264 83 N C 0.915 176.530 175.510 0.174 0.000 1.263 83 N CA 0.093 53.230 53.050 0.146 0.000 0.959 83 N CB -0.014 38.537 38.487 0.106 0.000 1.204 83 N HN 0.890 nan 8.380 nan 0.000 0.550 84 G N -0.582 108.342 108.800 0.206 0.000 2.442 84 G HA2 -0.338 3.663 3.960 0.068 0.000 0.219 84 G HA3 -0.338 3.663 3.960 0.068 0.000 0.219 84 G C 1.268 176.188 174.900 0.034 0.000 1.141 84 G CA 0.960 46.154 45.100 0.157 0.000 0.763 84 G HN 0.719 nan 8.290 nan 0.000 0.554 85 K N 0.186 120.604 120.400 0.031 0.000 2.044 85 K HA -0.136 4.225 4.320 0.068 0.000 0.210 85 K C 2.532 179.150 176.600 0.029 0.000 1.049 85 K CA 1.497 57.790 56.287 0.009 0.000 0.927 85 K CB -0.195 32.316 32.500 0.018 0.000 0.713 85 K HN 0.264 nan 8.250 nan 0.000 0.443 86 R N 0.347 120.879 120.500 0.054 0.000 2.093 86 R HA -0.085 4.296 4.340 0.068 0.000 0.224 86 R C 2.427 178.775 176.300 0.080 0.000 1.101 86 R CA 0.892 57.026 56.100 0.056 0.000 0.979 86 R CB -0.226 30.104 30.300 0.051 0.000 0.877 86 R HN 0.216 nan 8.270 nan 0.000 0.441 87 L N 0.815 122.111 121.223 0.122 0.000 2.042 87 L HA -0.222 4.158 4.340 0.068 0.000 0.210 87 L C 1.953 178.943 176.870 0.200 0.000 1.076 87 L CA 1.785 56.738 54.840 0.189 0.000 0.749 87 L CB -0.562 41.670 42.059 0.289 0.000 0.893 87 L HN 0.243 nan 8.230 nan 0.000 0.432 88 C N -0.750 118.611 119.300 0.102 0.000 2.466 88 C HA 0.018 4.519 4.460 0.068 0.000 0.283 88 C C 2.274 177.322 174.990 0.097 0.000 1.472 88 C CA 0.081 59.135 59.018 0.059 0.000 1.765 88 C CB -1.262 26.438 27.740 -0.066 0.000 1.724 88 C HN 0.491 nan 8.230 nan 0.000 0.560 89 L N -0.354 120.931 121.223 0.104 0.000 2.585 89 L HA 0.266 4.647 4.340 0.068 0.000 0.226 89 L C 0.852 177.804 176.870 0.136 0.000 1.113 89 L CA 0.718 55.617 54.840 0.098 0.000 0.876 89 L CB -0.460 41.634 42.059 0.058 0.000 1.072 89 L HN 0.237 nan 8.230 nan 0.000 0.468 90 L N 0.543 121.873 121.223 0.178 0.000 2.499 90 L HA 0.084 4.465 4.340 0.068 0.000 0.273 90 L C 1.029 178.093 176.870 0.323 0.000 1.195 90 L CA -0.082 54.860 54.840 0.170 0.000 0.882 90 L CB 0.243 42.302 42.059 -0.000 0.000 1.133 90 L HN 0.282 nan 8.230 nan 0.000 0.483 91 T N -0.098 114.562 114.554 0.176 0.000 2.788 91 T HA 0.123 4.514 4.350 0.068 0.000 0.287 91 T C 1.139 175.819 174.700 -0.032 0.000 1.007 91 T CA -0.558 61.595 62.100 0.089 0.000 1.005 91 T CB 1.156 70.036 68.868 0.021 0.000 1.012 91 T HN 0.656 nan 8.240 nan 0.000 0.530 92 R N 0.306 120.559 120.500 -0.411 0.000 2.105 92 R HA -0.094 4.287 4.340 0.068 0.000 0.239 92 R C 2.482 178.681 176.300 -0.168 0.000 1.135 92 R CA 1.465 57.252 56.100 -0.522 0.000 0.967 92 R CB -0.991 28.999 30.300 -0.517 0.000 0.861 92 R HN 0.838 nan 8.270 nan 0.000 0.442 93 A N 0.879 123.601 122.820 -0.164 0.000 1.969 93 A HA -0.156 4.205 4.320 0.068 0.000 0.218 93 A C 1.648 179.034 177.584 -0.331 0.000 1.169 93 A CA 1.608 53.489 52.037 -0.260 0.000 0.635 93 A CB -0.364 18.528 19.000 -0.180 0.000 0.810 93 A HN 0.345 nan 8.150 nan 0.000 0.445 94 D N -0.791 119.561 120.400 -0.080 0.000 2.097 94 D HA -0.133 4.547 4.640 0.068 0.000 0.195 94 D C 1.634 177.923 176.300 -0.018 0.000 0.989 94 D CA 1.198 55.193 54.000 -0.009 0.000 0.827 94 D CB -0.372 40.423 40.800 -0.009 0.000 0.966 94 D HN 0.482 nan 8.370 nan 0.000 0.456 95 F N 1.285 121.243 119.950 0.014 0.000 2.134 95 F HA -0.089 4.497 4.527 0.098 0.000 0.299 95 F C 2.568 178.399 175.800 0.052 0.000 1.097 95 F CA 1.399 59.472 58.000 0.122 0.000 1.264 95 F CB -0.509 38.597 39.000 0.178 0.000 1.001 95 F HN 0.002 nan 8.300 nan 0.000 0.479 96 G N -0.979 107.882 108.800 0.103 0.000 2.440 96 G HA2 -0.269 3.731 3.960 0.068 0.000 0.218 96 G HA3 -0.269 3.731 3.960 0.068 0.000 0.218 96 G C 1.457 176.357 174.900 -0.000 0.000 1.154 96 G CA 1.137 46.227 45.100 -0.017 0.000 0.767 96 G HN 0.349 nan 8.290 nan 0.000 0.552 97 H N 0.343 119.443 119.070 0.050 0.000 2.389 97 H HA 0.069 4.668 4.556 0.071 0.000 0.299 97 H C 2.800 178.127 175.328 -0.002 0.000 1.081 97 H CA 1.170 57.222 56.048 0.007 0.000 1.345 97 H CB -0.077 29.668 29.762 -0.027 0.000 1.393 97 H HN 0.283 nan 8.280 nan 0.000 0.520 98 R N -0.615 119.946 120.500 0.102 0.000 2.193 98 R HA 0.048 4.429 4.340 0.068 0.000 0.213 98 R C 0.450 176.870 176.300 0.200 0.000 1.055 98 R CA 0.507 56.622 56.100 0.025 0.000 0.995 98 R CB 0.451 30.572 30.300 -0.299 0.000 0.893 98 R HN 0.112 nan 8.270 nan 0.000 0.459 99 C N 2.001 121.442 119.300 0.236 0.000 3.418 99 C HA 0.385 4.886 4.460 0.068 0.000 0.238 99 C C -2.669 172.402 174.990 0.135 0.000 1.205 99 C CA -2.521 56.622 59.018 0.209 0.000 1.376 99 C CB 0.440 28.352 27.740 0.285 0.000 1.826 99 C HN 0.154 nan 8.230 nan 0.000 0.513 100 P HA 0.335 nan 4.420 nan 0.000 0.267 100 P C 0.897 178.224 177.300 0.045 0.000 1.205 100 P CA 1.936 65.075 63.100 0.066 0.000 0.765 100 P CB 1.026 32.761 31.700 0.060 0.000 0.828 101 G N 3.180 111.999 108.800 0.031 0.000 2.308 101 G HA2 -0.227 3.774 3.960 0.068 0.000 0.221 101 G HA3 -0.227 3.774 3.960 0.068 0.000 0.221 101 G C 0.584 175.486 174.900 0.004 0.000 1.032 101 G CA 0.294 45.402 45.100 0.014 0.000 0.623 101 G HN 0.827 nan 8.290 nan 0.000 0.506 102 A N 0.015 122.846 122.820 0.018 0.000 2.704 102 A HA 0.681 5.041 4.320 0.068 0.000 0.260 102 A C 2.058 179.655 177.584 0.021 0.000 1.144 102 A CA 1.358 53.392 52.037 -0.006 0.000 0.985 102 A CB -0.214 18.778 19.000 -0.014 0.000 1.256 102 A HN 1.633 nan 8.150 nan 0.000 0.598 103 G N 1.673 110.525 108.800 0.087 0.000 2.442 103 G HA2 -0.277 3.724 3.960 0.068 0.000 0.219 103 G HA3 -0.277 3.724 3.960 0.068 0.000 0.219 103 G C 1.123 176.058 174.900 0.058 0.000 1.141 103 G CA 1.626 46.837 45.100 0.185 0.000 0.763 103 G HN 0.633 nan 8.290 nan 0.000 0.554 104 D N 0.704 121.103 120.400 -0.002 0.000 2.144 104 D HA -0.090 4.590 4.640 0.068 0.000 0.200 104 D C 2.424 178.682 176.300 -0.069 0.000 0.978 104 D CA 0.969 54.944 54.000 -0.042 0.000 0.833 104 D CB -0.838 39.934 40.800 -0.047 0.000 0.961 104 D HN 0.253 nan 8.370 nan 0.000 0.470 105 V N 0.964 120.813 119.914 -0.110 0.000 2.261 105 V HA -0.213 3.947 4.120 0.068 0.000 0.246 105 V C 2.833 178.811 176.094 -0.194 0.000 1.047 105 V CA 1.329 63.516 62.300 -0.187 0.000 1.015 105 V CB -0.650 30.994 31.823 -0.298 0.000 0.642 105 V HN 0.207 nan 8.190 nan 0.000 0.446 106 L N -0.437 120.680 121.223 -0.176 0.000 2.012 106 L HA -0.257 4.124 4.340 0.068 0.000 0.210 106 L C 2.659 179.301 176.870 -0.380 0.000 1.073 106 L CA 2.217 56.963 54.840 -0.157 0.000 0.748 106 L CB -1.018 40.999 42.059 -0.069 0.000 0.891 106 L HN 0.514 nan 8.230 nan 0.000 0.431 107 H N 0.763 119.351 119.070 -0.803 0.000 2.319 107 H HA -0.171 4.439 4.556 0.091 0.000 0.299 107 H C 1.976 177.122 175.328 -0.303 0.000 1.092 107 H CA 2.000 57.555 56.048 -0.822 0.000 1.302 107 H CB 0.112 29.549 29.762 -0.541 0.000 1.373 107 H HN 0.353 nan 8.280 nan 0.000 0.497 108 N N 0.476 119.096 118.700 -0.133 0.000 2.166 108 N HA -0.125 4.656 4.740 0.068 0.000 0.186 108 N C 2.273 177.724 175.510 -0.098 0.000 1.019 108 N CA 1.112 54.100 53.050 -0.103 0.000 0.856 108 N CB -0.460 38.009 38.487 -0.030 0.000 0.993 108 N HN 0.188 nan 8.380 nan 0.000 0.426 109 V N 1.546 121.436 119.914 -0.040 0.000 2.295 109 V HA -0.188 3.973 4.120 0.068 0.000 0.246 109 V C 2.401 178.542 176.094 0.079 0.000 1.049 109 V CA 1.099 63.458 62.300 0.098 0.000 1.024 109 V CB -0.552 31.441 31.823 0.284 0.000 0.648 109 V HN 0.186 nan 8.190 nan 0.000 0.447 110 L N -0.109 121.126 121.223 0.019 0.000 2.012 110 L HA -0.192 4.189 4.340 0.068 0.000 0.210 110 L C 2.461 179.209 176.870 -0.203 0.000 1.073 110 L CA 1.992 56.760 54.840 -0.120 0.000 0.748 110 L CB -0.873 41.115 42.059 -0.119 0.000 0.891 110 L HN 0.242 nan 8.230 nan 0.000 0.431 111 Q N -1.107 118.534 119.800 -0.264 0.000 2.096 111 Q HA -0.190 4.191 4.340 0.068 0.000 0.204 111 Q C 2.111 178.034 176.000 -0.128 0.000 0.982 111 Q CA 1.753 57.419 55.803 -0.228 0.000 0.850 111 Q CB -0.472 28.098 28.738 -0.279 0.000 0.901 111 Q HN 0.425 nan 8.270 nan 0.000 0.422 112 M N -0.615 118.933 119.600 -0.086 0.000 2.159 112 M HA -0.103 4.418 4.480 0.068 0.000 0.263 112 M C 1.828 178.106 176.300 -0.036 0.000 1.063 112 M CA 1.003 56.282 55.300 -0.035 0.000 1.110 112 M CB -0.897 31.706 32.600 0.005 0.000 1.374 112 M HN 0.177 nan 8.290 nan 0.000 0.411 113 L N -0.068 121.121 121.223 -0.056 0.000 2.131 113 L HA -0.132 4.249 4.340 0.068 0.000 0.210 113 L C 2.321 179.105 176.870 -0.144 0.000 1.092 113 L CA 1.484 56.275 54.840 -0.081 0.000 0.759 113 L CB -1.000 40.989 42.059 -0.118 0.000 0.903 113 L HN 0.237 nan 8.230 nan 0.000 0.435 114 I N -1.277 119.191 120.570 -0.171 0.000 2.163 114 I HA -0.274 3.937 4.170 0.068 0.000 0.240 114 I C 2.287 178.373 176.117 -0.052 0.000 1.081 114 I CA 0.728 61.932 61.300 -0.160 0.000 1.353 114 I CB -0.344 37.571 38.000 -0.142 0.000 1.054 114 I HN 0.112 nan 8.210 nan 0.000 0.407 115 I N 0.883 121.443 120.570 -0.016 0.000 2.113 115 I HA -0.311 3.900 4.170 0.068 0.000 0.242 115 I C 2.557 178.697 176.117 0.039 0.000 1.064 115 I CA 1.802 63.124 61.300 0.036 0.000 1.320 115 I CB -1.415 36.590 38.000 0.008 0.000 1.028 115 I HN 0.268 nan 8.210 nan 0.000 0.406 116 E N 1.161 121.357 120.200 -0.007 0.000 2.085 116 E HA -0.174 4.217 4.350 0.068 0.000 0.194 116 E C 2.332 178.905 176.600 -0.045 0.000 0.994 116 E CA 1.654 58.047 56.400 -0.012 0.000 0.801 116 E CB -0.353 29.340 29.700 -0.011 0.000 0.743 116 E HN 0.597 nan 8.360 nan 0.000 0.453 117 S N -0.413 115.214 115.700 -0.121 0.000 2.440 117 S HA -0.221 4.290 4.470 0.068 0.000 0.240 117 S C 1.639 176.073 174.600 -0.277 0.000 1.014 117 S CA 1.264 59.332 58.200 -0.220 0.000 0.980 117 S CB -0.347 62.651 63.200 -0.336 0.000 0.775 117 S HN 0.318 nan 8.310 nan 0.000 0.499 118 H N 1.692 120.737 119.070 -0.042 0.000 2.368 118 H HA 0.263 4.857 4.556 0.063 0.000 0.311 118 H C 1.830 177.145 175.328 -0.023 0.000 1.042 118 H CA 0.975 57.004 56.048 -0.033 0.000 1.377 118 H CB -0.837 28.904 29.762 -0.035 0.000 1.473 118 H HN 0.601 nan 8.280 nan 0.000 0.593 119 S N 0.000 115.769 115.700 0.116 0.000 0.000 119 S HA 0.000 4.511 4.470 0.068 0.000 0.000 119 S CA 0.000 58.234 58.200 0.057 0.000 0.000 119 S CB 0.000 63.223 63.200 0.039 0.000 0.000 119 S HN 0.000 nan 8.310 nan 0.000 0.000