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 1v98_1_A DATA FIRST_RESID 49 DATA SEQUENCE GAPLTLVDFF APWCGPCRLV SPILEELARD HAGRLKVVKV NVDEHPGLAA DATA SEQUENCE RYGVRSVPTL VLFRRGAPVA TWVGASPRRV LEERLRPYLE GR 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 49 G HA2 0.000 nan 3.960 nan 0.000 0.244 49 G HA3 0.000 3.967 3.960 0.011 0.000 0.244 49 G C 0.000 174.923 174.900 0.038 0.000 0.946 49 G CA 0.000 45.121 45.100 0.035 0.000 0.502 50 A N 2.436 125.283 122.820 0.045 0.000 2.462 50 A HA 0.722 5.049 4.320 0.011 0.000 0.243 50 A C -1.485 176.129 177.584 0.049 0.000 1.076 50 A CA -0.849 51.215 52.037 0.045 0.000 0.773 50 A CB -0.144 18.887 19.000 0.051 0.000 1.010 50 A HN 0.550 nan 8.150 nan 0.000 0.493 51 P HA 0.274 nan 4.420 nan 0.000 0.269 51 P C -0.964 176.365 177.300 0.048 0.000 1.209 51 P CA 0.273 63.396 63.100 0.039 0.000 0.776 51 P CB 0.566 32.281 31.700 0.026 0.000 0.876 52 L N 2.011 123.262 121.223 0.048 0.000 2.346 52 L HA 0.523 4.870 4.340 0.011 0.000 0.274 52 L C 0.302 177.199 176.870 0.045 0.000 1.007 52 L CA -0.387 54.486 54.840 0.055 0.000 0.818 52 L CB 2.176 44.268 42.059 0.055 0.000 1.284 52 L HN 0.286 nan 8.230 nan 0.000 0.424 53 T N 3.223 117.816 114.554 0.066 0.000 2.881 53 T HA 0.444 4.800 4.350 0.011 0.000 0.291 53 T C -0.882 173.878 174.700 0.101 0.000 0.990 53 T CA -0.364 61.756 62.100 0.033 0.000 0.976 53 T CB 1.736 70.567 68.868 -0.062 0.000 0.970 53 T HN 0.210 nan 8.240 nan 0.000 0.438 54 L N 5.169 126.429 121.223 0.063 0.000 2.272 54 L HA 0.652 4.999 4.340 0.011 0.000 0.289 54 L C -0.802 176.095 176.870 0.045 0.000 1.032 54 L CA -0.365 54.535 54.840 0.099 0.000 0.810 54 L CB 0.908 43.014 42.059 0.077 0.000 1.205 54 L HN 0.436 nan 8.230 nan 0.000 0.422 55 V N 4.232 124.195 119.914 0.082 0.000 2.394 55 V HA 0.316 4.443 4.120 0.011 0.000 0.282 55 V C -0.564 175.476 176.094 -0.090 0.000 1.031 55 V CA -0.639 61.600 62.300 -0.102 0.000 0.881 55 V CB 1.491 33.188 31.823 -0.210 0.000 0.982 55 V HN 0.747 nan 8.190 nan 0.000 0.451 56 D N 4.400 124.720 120.400 -0.132 0.000 2.443 56 D HA 0.315 4.962 4.640 0.011 0.000 0.221 56 D C -0.694 175.619 176.300 0.022 0.000 1.097 56 D CA -0.318 53.686 54.000 0.007 0.000 0.865 56 D CB 0.341 41.145 40.800 0.006 0.000 1.034 56 D HN 0.252 nan 8.370 nan 0.000 0.511 57 F N 4.903 124.958 119.950 0.174 0.000 2.444 57 F HA 0.330 4.863 4.527 0.010 0.000 0.360 57 F C 0.203 176.096 175.800 0.156 0.000 1.106 57 F CA -0.551 57.533 58.000 0.141 0.000 1.170 57 F CB 0.215 39.271 39.000 0.092 0.000 1.113 57 F HN 0.234 nan 8.300 nan 0.000 0.521 58 F N 1.404 121.391 119.950 0.061 0.000 2.675 58 F HA 0.968 5.500 4.527 0.008 0.000 0.324 58 F C -1.287 174.387 175.800 -0.210 0.000 1.106 58 F CA -1.874 56.082 58.000 -0.074 0.000 0.970 58 F CB 1.131 40.075 39.000 -0.094 0.000 1.385 58 F HN 0.425 nan 8.300 nan 0.000 0.489 59 A N 0.717 123.237 122.820 -0.500 0.000 2.475 59 A HA 0.750 5.076 4.320 0.011 0.000 0.301 59 A C -2.636 174.581 177.584 -0.613 0.000 1.059 59 A CA -1.831 49.627 52.037 -0.965 0.000 0.710 59 A CB 1.358 19.235 19.000 -1.871 0.000 1.288 59 A HN 0.542 nan 8.150 nan 0.000 0.408 60 P HA -0.077 nan 4.420 nan 0.000 0.225 60 P C 0.774 178.040 177.300 -0.057 0.000 1.148 60 P CA 1.089 64.134 63.100 -0.093 0.000 0.779 60 P CB 0.060 31.762 31.700 0.003 0.000 0.780 61 W N -2.646 118.701 121.300 0.079 0.000 3.330 61 W HA 0.409 5.072 4.660 0.005 0.000 0.348 61 W C -0.584 175.974 176.519 0.065 0.000 1.205 61 W CA -0.681 56.699 57.345 0.059 0.000 1.841 61 W CB -0.933 28.548 29.460 0.035 0.000 1.084 61 W HN -0.121 nan 8.180 nan 0.000 0.665 62 C N 2.955 122.263 119.300 0.012 0.000 2.255 62 C HA 0.622 5.089 4.460 0.011 0.000 0.326 62 C C 1.985 177.030 174.990 0.092 0.000 1.258 62 C CA 0.494 59.563 59.018 0.085 0.000 1.676 62 C CB 0.306 27.958 27.740 -0.146 0.000 2.314 62 C HN 0.520 nan 8.230 nan 0.000 0.509 63 G N 6.163 115.039 108.800 0.127 0.000 2.434 63 G HA2 -0.061 3.906 3.960 0.011 0.000 0.214 63 G HA3 -0.061 3.906 3.960 0.011 0.000 0.214 63 G C -0.686 174.249 174.900 0.058 0.000 1.202 63 G CA 0.964 46.115 45.100 0.085 0.000 0.788 63 G HN 0.634 nan 8.290 nan 0.000 0.539 64 P HA -0.059 nan 4.420 nan 0.000 0.216 64 P C 1.830 179.152 177.300 0.036 0.000 1.150 64 P CA 0.998 64.128 63.100 0.050 0.000 0.843 64 P CB -0.142 31.596 31.700 0.064 0.000 0.787 65 C N -1.158 118.166 119.300 0.041 0.000 2.411 65 C HA -0.108 4.359 4.460 0.011 0.000 0.279 65 C C 2.583 177.560 174.990 -0.021 0.000 1.288 65 C CA 0.733 59.767 59.018 0.027 0.000 1.764 65 C CB -1.623 26.155 27.740 0.063 0.000 1.974 65 C HN 0.279 nan 8.230 nan 0.000 0.498 66 R N 0.340 120.833 120.500 -0.012 0.000 2.120 66 R HA -0.051 4.296 4.340 0.011 0.000 0.234 66 R C 2.070 178.350 176.300 -0.034 0.000 1.123 66 R CA 1.081 57.162 56.100 -0.032 0.000 0.975 66 R CB -0.295 30.001 30.300 -0.007 0.000 0.866 66 R HN 0.534 nan 8.270 nan 0.000 0.446 67 L N -0.146 121.068 121.223 -0.015 0.000 2.005 67 L HA -0.154 4.192 4.340 0.011 0.000 0.207 67 L C 2.319 179.174 176.870 -0.025 0.000 1.072 67 L CA 1.099 55.930 54.840 -0.015 0.000 0.744 67 L CB -0.433 41.625 42.059 -0.001 0.000 0.895 67 L HN 0.035 nan 8.230 nan 0.000 0.433 68 V N -0.871 119.030 119.914 -0.021 0.000 2.343 68 V HA -0.259 3.868 4.120 0.011 0.000 0.247 68 V C 2.592 178.655 176.094 -0.051 0.000 1.051 68 V CA 1.892 64.176 62.300 -0.026 0.000 1.036 68 V CB -0.448 31.374 31.823 -0.002 0.000 0.654 68 V HN 0.370 nan 8.190 nan 0.000 0.451 69 S N 0.590 116.239 115.700 -0.085 0.000 2.365 69 S HA -0.138 4.339 4.470 0.011 0.000 0.225 69 S C 0.172 174.711 174.600 -0.103 0.000 1.039 69 S CA 2.190 60.312 58.200 -0.131 0.000 1.033 69 S CB -1.400 61.658 63.200 -0.237 0.000 0.887 69 S HN 0.606 nan 8.310 nan 0.000 0.447 70 P HA 0.028 nan 4.420 nan 0.000 0.221 70 P C 1.315 178.586 177.300 -0.048 0.000 1.150 70 P CA 0.863 63.924 63.100 -0.065 0.000 0.800 70 P CB -0.158 31.509 31.700 -0.055 0.000 0.787 71 I N -0.458 120.086 120.570 -0.043 0.000 2.252 71 I HA -0.200 3.977 4.170 0.011 0.000 0.245 71 I C 2.597 178.696 176.117 -0.030 0.000 1.102 71 I CA 1.145 62.425 61.300 -0.033 0.000 1.385 71 I CB -0.576 37.405 38.000 -0.032 0.000 1.064 71 I HN -0.161 nan 8.210 nan 0.000 0.414 72 L N 0.667 121.867 121.223 -0.037 0.000 2.083 72 L HA -0.214 4.132 4.340 0.011 0.000 0.209 72 L C 2.651 179.505 176.870 -0.027 0.000 1.083 72 L CA 1.713 56.535 54.840 -0.030 0.000 0.752 72 L CB -0.804 41.233 42.059 -0.037 0.000 0.899 72 L HN 0.403 nan 8.230 nan 0.000 0.433 73 E N 0.447 120.622 120.200 -0.042 0.000 2.150 73 E HA -0.277 4.080 4.350 0.011 0.000 0.193 73 E C 1.958 178.542 176.600 -0.026 0.000 0.985 73 E CA 1.207 57.583 56.400 -0.040 0.000 0.814 73 E CB -0.281 29.385 29.700 -0.055 0.000 0.752 73 E HN 0.553 nan 8.360 nan 0.000 0.466 74 E N 1.135 121.320 120.200 -0.024 0.000 2.072 74 E HA -0.160 4.197 4.350 0.011 0.000 0.191 74 E C 2.249 178.847 176.600 -0.003 0.000 0.985 74 E CA 0.768 57.156 56.400 -0.020 0.000 0.801 74 E CB -0.044 29.643 29.700 -0.021 0.000 0.750 74 E HN 0.357 nan 8.360 nan 0.000 0.452 75 L N 0.504 121.741 121.223 0.023 0.000 2.042 75 L HA -0.196 4.150 4.340 0.011 0.000 0.210 75 L C 2.653 179.594 176.870 0.118 0.000 1.076 75 L CA 1.270 56.166 54.840 0.094 0.000 0.749 75 L CB -0.401 41.701 42.059 0.071 0.000 0.893 75 L HN 0.231 nan 8.230 nan 0.000 0.432 76 A N -0.231 122.621 122.820 0.053 0.000 1.930 76 A HA -0.236 4.091 4.320 0.011 0.000 0.217 76 A C 2.396 179.995 177.584 0.026 0.000 1.175 76 A CA 1.692 53.756 52.037 0.045 0.000 0.627 76 A CB -0.519 18.488 19.000 0.010 0.000 0.815 76 A HN 0.368 nan 8.150 nan 0.000 0.443 77 R N -0.498 120.000 120.500 -0.003 0.000 2.075 77 R HA -0.156 4.190 4.340 0.011 0.000 0.232 77 R C 1.543 177.807 176.300 -0.059 0.000 1.126 77 R CA 1.794 57.878 56.100 -0.027 0.000 0.963 77 R CB -0.328 29.953 30.300 -0.032 0.000 0.858 77 R HN 0.430 nan 8.270 nan 0.000 0.435 78 D N -0.921 119.423 120.400 -0.093 0.000 2.347 78 D HA -0.091 4.556 4.640 0.011 0.000 0.215 78 D C 0.123 176.131 176.300 -0.488 0.000 0.976 78 D CA 0.873 54.720 54.000 -0.255 0.000 0.884 78 D CB 0.293 40.931 40.800 -0.269 0.000 0.915 78 D HN 0.338 nan 8.370 nan 0.000 0.526 79 H N -1.424 117.642 119.070 -0.007 0.000 2.767 79 H HA 0.378 4.940 4.556 0.010 0.000 0.235 79 H C 1.283 176.611 175.328 0.001 0.000 1.256 79 H CA 0.274 56.322 56.048 0.000 0.000 0.957 79 H CB 0.695 30.460 29.762 0.005 0.000 2.117 79 H HN 0.065 nan 8.280 nan 0.000 0.602 80 A N 0.733 123.581 122.820 0.047 0.000 1.958 80 A HA -0.185 4.141 4.320 0.011 0.000 0.221 80 A C 2.561 180.167 177.584 0.036 0.000 1.178 80 A CA 2.047 54.102 52.037 0.031 0.000 0.642 80 A CB -0.824 18.177 19.000 0.001 0.000 0.816 80 A HN 0.504 nan 8.150 nan 0.000 0.453 81 G N -1.689 107.136 108.800 0.042 0.000 2.422 81 G HA2 -0.126 3.840 3.960 0.011 0.000 0.218 81 G HA3 -0.126 3.840 3.960 0.011 0.000 0.218 81 G C 1.682 176.609 174.900 0.046 0.000 1.140 81 G CA 0.684 45.807 45.100 0.037 0.000 0.775 81 G HN 0.440 nan 8.290 nan 0.000 0.545 82 R N -1.420 119.121 120.500 0.068 0.000 2.279 82 R HA 0.307 4.654 4.340 0.011 0.000 0.195 82 R C -0.337 175.996 176.300 0.056 0.000 0.905 82 R CA -0.227 55.911 56.100 0.062 0.000 1.044 82 R CB 0.037 30.379 30.300 0.070 0.000 1.056 82 R HN 0.356 nan 8.270 nan 0.000 0.535 83 L N 1.195 122.457 121.223 0.066 0.000 2.381 83 L HA 0.408 4.755 4.340 0.011 0.000 0.274 83 L C -0.832 176.059 176.870 0.034 0.000 0.988 83 L CA -0.469 54.401 54.840 0.050 0.000 0.824 83 L CB 1.792 43.885 42.059 0.057 0.000 1.263 83 L HN -0.221 nan 8.230 nan 0.000 0.410 84 K N 4.094 124.503 120.400 0.016 0.000 2.221 84 K HA 0.734 5.060 4.320 0.011 0.000 0.258 84 K C -1.761 174.830 176.600 -0.014 0.000 0.944 84 K CA -0.666 55.617 56.287 -0.006 0.000 0.823 84 K CB 1.781 34.268 32.500 -0.022 0.000 1.113 84 K HN 0.505 nan 8.250 nan 0.000 0.431 85 V N 4.372 124.271 119.914 -0.025 0.000 2.495 85 V HA 0.417 4.543 4.120 0.011 0.000 0.298 85 V C -0.809 175.248 176.094 -0.062 0.000 1.031 85 V CA -0.809 61.470 62.300 -0.035 0.000 0.871 85 V CB 1.813 33.619 31.823 -0.029 0.000 0.988 85 V HN 0.557 nan 8.190 nan 0.000 0.432 86 V N 5.009 124.870 119.914 -0.088 0.000 2.588 86 V HA 0.479 4.606 4.120 0.011 0.000 0.304 86 V C -0.242 175.782 176.094 -0.116 0.000 1.042 86 V CA -1.087 61.147 62.300 -0.109 0.000 0.877 86 V CB 2.067 33.797 31.823 -0.155 0.000 0.996 86 V HN 0.793 nan 8.190 nan 0.000 0.425 87 K N 3.007 123.366 120.400 -0.068 0.000 2.183 87 K HA 0.726 5.052 4.320 0.011 0.000 0.274 87 K C -1.185 175.483 176.600 0.114 0.000 1.009 87 K CA -0.568 55.728 56.287 0.016 0.000 0.888 87 K CB 2.111 34.578 32.500 -0.055 0.000 1.078 87 K HN 0.430 nan 8.250 nan 0.000 0.459 88 V N 3.358 123.322 119.914 0.083 0.000 2.407 88 V HA 0.107 4.234 4.120 0.011 0.000 0.291 88 V C -0.314 175.723 176.094 -0.096 0.000 1.018 88 V CA -1.094 61.203 62.300 -0.005 0.000 0.842 88 V CB 1.403 33.052 31.823 -0.291 0.000 0.996 88 V HN 0.716 nan 8.190 nan 0.000 0.426 89 N N 3.919 122.464 118.700 -0.257 0.000 2.405 89 N HA 0.039 4.785 4.740 0.011 0.000 0.260 89 N C 1.144 176.453 175.510 -0.335 0.000 1.152 89 N CA 0.077 52.629 53.050 -0.830 0.000 0.948 89 N CB 1.892 40.052 38.487 -0.546 0.000 1.111 89 N HN 0.613 nan 8.380 nan 0.000 0.485 90 V N 0.962 120.702 119.914 -0.289 0.000 2.867 90 V HA -0.092 4.035 4.120 0.011 0.000 0.260 90 V C 0.951 177.029 176.094 -0.027 0.000 1.099 90 V CA 1.495 63.779 62.300 -0.027 0.000 1.122 90 V CB -0.240 31.603 31.823 0.032 0.000 0.708 90 V HN 0.376 nan 8.190 nan 0.000 0.490 91 D N 0.138 120.477 120.400 -0.102 0.000 2.289 91 D HA -0.010 4.637 4.640 0.011 0.000 0.207 91 D C 2.075 178.326 176.300 -0.083 0.000 0.966 91 D CA 1.226 55.213 54.000 -0.022 0.000 0.868 91 D CB 0.172 40.996 40.800 0.041 0.000 0.943 91 D HN 0.754 nan 8.370 nan 0.000 0.514 92 E N -0.330 119.762 120.200 -0.179 0.000 2.170 92 E HA -0.077 4.279 4.350 0.011 0.000 0.191 92 E C 0.049 176.355 176.600 -0.489 0.000 0.981 92 E CA 0.613 56.813 56.400 -0.332 0.000 0.830 92 E CB 0.324 29.779 29.700 -0.409 0.000 0.775 92 E HN 0.220 nan 8.360 nan 0.000 0.470 93 H N 0.135 119.209 119.070 0.006 0.000 2.379 93 H HA 0.171 4.734 4.556 0.011 0.000 0.229 93 H C -1.967 173.401 175.328 0.066 0.000 1.423 93 H CA -1.663 54.410 56.048 0.042 0.000 1.375 93 H CB 1.329 31.128 29.762 0.063 0.000 1.592 93 H HN 0.248 nan 8.280 nan 0.000 0.507 94 P HA -0.098 nan 4.420 nan 0.000 0.220 94 P C 1.663 179.015 177.300 0.087 0.000 1.148 94 P CA 0.998 64.154 63.100 0.092 0.000 0.803 94 P CB 0.205 31.939 31.700 0.057 0.000 0.782 95 G N 0.486 109.342 108.800 0.094 0.000 2.402 95 G HA2 -0.215 3.752 3.960 0.011 0.000 0.216 95 G HA3 -0.215 3.752 3.960 0.011 0.000 0.216 95 G C 1.505 176.445 174.900 0.066 0.000 1.162 95 G CA 0.408 45.545 45.100 0.062 0.000 0.777 95 G HN 0.210 nan 8.290 nan 0.000 0.539 96 L N 1.397 122.704 121.223 0.139 0.000 2.027 96 L HA 0.179 4.526 4.340 0.011 0.000 0.206 96 L C 3.118 180.131 176.870 0.238 0.000 1.074 96 L CA 2.039 57.003 54.840 0.206 0.000 0.745 96 L CB -0.823 41.395 42.059 0.265 0.000 0.898 96 L HN 0.239 nan 8.230 nan 0.000 0.433 97 A N -0.585 122.359 122.820 0.208 0.000 1.908 97 A HA -0.183 4.144 4.320 0.011 0.000 0.218 97 A C 2.437 179.971 177.584 -0.083 0.000 1.181 97 A CA 2.081 54.122 52.037 0.006 0.000 0.627 97 A CB -1.184 17.846 19.000 0.050 0.000 0.818 97 A HN 0.559 nan 8.150 nan 0.000 0.445 98 A N -0.257 122.545 122.820 -0.029 0.000 1.898 98 A HA -0.118 4.208 4.320 0.011 0.000 0.216 98 A C 2.144 179.665 177.584 -0.106 0.000 1.181 98 A CA 2.078 54.081 52.037 -0.058 0.000 0.620 98 A CB -0.456 18.525 19.000 -0.032 0.000 0.819 98 A HN 0.484 nan 8.150 nan 0.000 0.442 99 R N -0.876 119.539 120.500 -0.141 0.000 2.117 99 R HA -0.170 4.177 4.340 0.011 0.000 0.243 99 R C 0.589 176.608 176.300 -0.469 0.000 1.143 99 R CA 1.789 57.700 56.100 -0.315 0.000 0.968 99 R CB -0.831 29.224 30.300 -0.409 0.000 0.863 99 R HN 0.546 nan 8.270 nan 0.000 0.444 100 Y N -0.496 119.763 120.300 -0.068 0.000 2.625 100 Y HA 0.350 4.906 4.550 0.011 0.000 0.285 100 Y C 1.192 176.968 175.900 -0.205 0.000 1.168 100 Y CA -0.153 57.875 58.100 -0.119 0.000 1.250 100 Y CB 0.355 38.769 38.460 -0.077 0.000 1.130 100 Y HN 0.325 nan 8.280 nan 0.000 0.526 101 G N 0.432 109.178 108.800 -0.091 0.000 2.225 101 G HA2 -0.286 3.681 3.960 0.011 0.000 0.267 101 G HA3 -0.286 3.681 3.960 0.011 0.000 0.267 101 G C -0.070 174.755 174.900 -0.125 0.000 1.024 101 G CA 0.332 45.375 45.100 -0.095 0.000 0.784 101 G HN 0.163 nan 8.290 nan 0.000 0.507 102 V N 0.037 119.826 119.914 -0.208 0.000 2.439 102 V HA 0.288 4.415 4.120 0.011 0.000 0.271 102 V C 1.485 177.524 176.094 -0.091 0.000 1.040 102 V CA 0.545 62.712 62.300 -0.221 0.000 1.002 102 V CB 1.031 32.582 31.823 -0.452 0.000 1.000 102 V HN 0.495 nan 8.190 nan 0.000 0.477 103 R N 2.510 122.986 120.500 -0.039 0.000 2.476 103 R HA 0.248 4.594 4.340 0.011 0.000 0.276 103 R C 0.317 176.645 176.300 0.047 0.000 0.941 103 R CA 0.290 56.393 56.100 0.005 0.000 1.088 103 R CB 0.877 31.177 30.300 -0.000 0.000 1.216 103 R HN 0.784 nan 8.270 nan 0.000 0.533 104 S N -0.750 114.985 115.700 0.058 0.000 2.588 104 S HA 0.529 5.005 4.470 0.011 0.000 0.269 104 S C -0.699 173.967 174.600 0.110 0.000 1.157 104 S CA -0.915 57.349 58.200 0.107 0.000 0.824 104 S CB 1.847 65.105 63.200 0.097 0.000 1.126 104 S HN -0.046 nan 8.310 nan 0.000 0.464 105 V N -1.353 118.642 119.914 0.134 0.000 2.769 105 V HA 0.900 5.027 4.120 0.011 0.000 0.312 105 V C -2.830 173.330 176.094 0.111 0.000 1.061 105 V CA -2.303 60.062 62.300 0.108 0.000 0.931 105 V CB 1.369 33.204 31.823 0.020 0.000 1.010 105 V HN 0.933 nan 8.190 nan 0.000 0.433 106 P HA 0.447 nan 4.420 nan 0.000 0.282 106 P C -0.587 176.815 177.300 0.170 0.000 1.249 106 P CA 0.025 63.214 63.100 0.148 0.000 0.806 106 P CB 1.453 33.231 31.700 0.131 0.000 0.984 107 T N 2.827 117.519 114.554 0.230 0.000 2.841 107 T HA 0.467 4.823 4.350 0.011 0.000 0.285 107 T C -0.211 174.694 174.700 0.342 0.000 0.991 107 T CA -0.470 61.769 62.100 0.231 0.000 0.966 107 T CB 0.593 69.544 68.868 0.138 0.000 0.962 107 T HN 0.196 nan 8.240 nan 0.000 0.438 108 L N 3.306 124.715 121.223 0.310 0.000 2.296 108 L HA 0.737 5.084 4.340 0.011 0.000 0.286 108 L C -0.648 176.398 176.870 0.294 0.000 1.023 108 L CA -1.134 53.908 54.840 0.338 0.000 0.812 108 L CB 1.532 43.809 42.059 0.364 0.000 1.223 108 L HN 0.304 nan 8.230 nan 0.000 0.421 109 V N 4.334 124.405 119.914 0.261 0.000 2.444 109 V HA 0.341 4.467 4.120 0.011 0.000 0.294 109 V C -0.306 175.809 176.094 0.034 0.000 1.022 109 V CA -0.557 61.773 62.300 0.050 0.000 0.850 109 V CB 2.310 34.193 31.823 0.100 0.000 0.992 109 V HN 0.461 nan 8.190 nan 0.000 0.426 110 L N 5.850 126.970 121.223 -0.172 0.000 2.264 110 L HA 0.649 4.995 4.340 0.011 0.000 0.289 110 L C -0.984 175.729 176.870 -0.261 0.000 1.044 110 L CA 0.313 55.088 54.840 -0.109 0.000 0.807 110 L CB 0.560 42.496 42.059 -0.205 0.000 1.192 110 L HN 0.431 nan 8.230 nan 0.000 0.425 111 F N 4.929 124.798 119.950 -0.135 0.000 2.443 111 F HA 0.646 5.179 4.527 0.010 0.000 0.335 111 F C 0.302 176.057 175.800 -0.075 0.000 1.104 111 F CA -0.452 57.481 58.000 -0.113 0.000 1.013 111 F CB 1.368 40.303 39.000 -0.108 0.000 1.136 111 F HN 0.413 nan 8.300 nan 0.000 0.470 112 R N 2.440 122.998 120.500 0.097 0.000 2.574 112 R HA 0.455 4.801 4.340 0.011 0.000 0.288 112 R C -0.350 176.003 176.300 0.088 0.000 1.004 112 R CA -0.673 55.475 56.100 0.080 0.000 0.895 112 R CB 0.976 31.310 30.300 0.057 0.000 1.191 112 R HN 0.629 nan 8.270 nan 0.000 0.444 113 R N 2.273 122.823 120.500 0.082 0.000 3.516 113 R HA -0.183 4.164 4.340 0.011 0.000 0.271 113 R C 0.561 176.920 176.300 0.098 0.000 1.098 113 R CA 1.120 57.264 56.100 0.073 0.000 0.732 113 R CB -2.350 27.984 30.300 0.057 0.000 1.152 113 R HN 1.207 nan 8.270 nan 0.000 0.455 114 G N -2.297 106.586 108.800 0.138 0.000 2.155 114 G HA2 -0.206 3.760 3.960 0.011 0.000 0.257 114 G HA3 -0.206 3.760 3.960 0.011 0.000 0.257 114 G C 0.192 175.289 174.900 0.328 0.000 0.983 114 G CA 0.703 45.916 45.100 0.190 0.000 0.676 114 G HN 1.190 nan 8.290 nan 0.000 0.528 115 A N -0.620 122.362 122.820 0.270 0.000 2.475 115 A HA 0.887 5.214 4.320 0.011 0.000 0.301 115 A C -2.915 174.547 177.584 -0.203 0.000 1.059 115 A CA -1.545 50.573 52.037 0.136 0.000 0.710 115 A CB 1.817 20.860 19.000 0.072 0.000 1.288 115 A HN 0.039 nan 8.150 nan 0.000 0.408 116 P HA 0.227 nan 4.420 nan 0.000 0.268 116 P C 0.800 177.872 177.300 -0.380 0.000 1.204 116 P CA 0.064 62.707 63.100 -0.761 0.000 0.768 116 P CB 0.845 32.138 31.700 -0.679 0.000 0.842 117 V N 0.256 119.947 119.914 -0.373 0.000 3.572 117 V HA 0.676 4.803 4.120 0.011 0.000 0.260 117 V C 0.412 176.321 176.094 -0.307 0.000 1.324 117 V CA 0.519 62.679 62.300 -0.234 0.000 1.068 117 V CB -0.358 31.396 31.823 -0.116 0.000 0.837 117 V HN 0.521 nan 8.190 nan 0.000 0.450 118 A N -0.397 122.109 122.820 -0.523 0.000 2.574 118 A HA 0.809 5.135 4.320 0.011 0.000 0.297 118 A C -0.575 176.441 177.584 -0.947 0.000 1.062 118 A CA -0.194 51.383 52.037 -0.767 0.000 0.686 118 A CB 1.835 20.233 19.000 -1.003 0.000 1.285 118 A HN 0.188 nan 8.150 nan 0.000 0.403 119 T N 2.206 116.181 114.554 -0.965 0.000 2.928 119 T HA 0.561 4.918 4.350 0.011 0.000 0.296 119 T C -1.390 172.933 174.700 -0.629 0.000 1.000 119 T CA -0.166 61.552 62.100 -0.637 0.000 0.989 119 T CB 0.617 69.295 68.868 -0.318 0.000 1.005 119 T HN 0.522 nan 8.240 nan 0.000 0.442 120 W N 2.604 123.906 121.300 0.003 0.000 2.587 120 W HA 0.595 5.261 4.660 0.010 0.000 0.324 120 W C -0.810 175.728 176.519 0.031 0.000 1.040 120 W CA -0.879 56.477 57.345 0.017 0.000 1.222 120 W CB 1.511 30.983 29.460 0.020 0.000 1.381 120 W HN 0.275 nan 8.180 nan 0.000 0.483 121 V N 2.864 122.908 119.914 0.217 0.000 2.427 121 V HA 0.816 4.943 4.120 0.011 0.000 0.286 121 V C 0.589 176.768 176.094 0.142 0.000 1.034 121 V CA -0.021 62.367 62.300 0.148 0.000 0.893 121 V CB 0.774 32.650 31.823 0.088 0.000 0.982 121 V HN 0.829 nan 8.190 nan 0.000 0.452 122 G N 3.803 112.680 108.800 0.129 0.000 2.662 122 G HA2 0.334 4.301 3.960 0.011 0.000 0.686 122 G HA3 0.334 4.301 3.960 0.011 0.000 0.686 122 G C -0.305 174.651 174.900 0.092 0.000 1.271 122 G CA -0.380 44.782 45.100 0.104 0.000 0.816 122 G HN 1.461 nan 8.290 nan 0.000 0.608 123 A N 0.204 123.066 122.820 0.069 0.000 2.340 123 A HA 0.878 5.205 4.320 0.011 0.000 0.268 123 A C 0.704 178.305 177.584 0.028 0.000 1.100 123 A CA 0.905 52.970 52.037 0.047 0.000 0.803 123 A CB 0.844 19.868 19.000 0.039 0.000 1.043 123 A HN 1.982 nan 8.150 nan 0.000 0.488 124 S N 1.355 117.057 115.700 0.004 0.000 2.564 124 S HA 0.666 5.142 4.470 0.011 0.000 0.274 124 S C -2.835 171.749 174.600 -0.028 0.000 1.124 124 S CA -0.758 57.433 58.200 -0.016 0.000 0.869 124 S CB 1.655 64.829 63.200 -0.044 0.000 1.105 124 S HN 0.618 nan 8.310 nan 0.000 0.472 125 P HA 0.238 nan 4.420 nan 0.000 0.271 125 P C 0.829 178.104 177.300 -0.041 0.000 1.233 125 P CA -0.458 62.625 63.100 -0.027 0.000 0.789 125 P CB 0.481 32.169 31.700 -0.021 0.000 0.951 126 R N 1.247 121.727 120.500 -0.034 0.000 2.096 126 R HA -0.248 4.098 4.340 0.011 0.000 0.240 126 R C 2.036 178.310 176.300 -0.043 0.000 1.139 126 R CA 1.742 57.820 56.100 -0.037 0.000 0.952 126 R CB -0.291 29.995 30.300 -0.024 0.000 0.854 126 R HN 0.201 nan 8.270 nan 0.000 0.436 127 R N 0.190 120.668 120.500 -0.036 0.000 2.091 127 R HA -0.091 4.255 4.340 0.011 0.000 0.238 127 R C 2.138 178.404 176.300 -0.056 0.000 1.136 127 R CA 1.775 57.854 56.100 -0.035 0.000 0.959 127 R CB -0.649 29.636 30.300 -0.025 0.000 0.856 127 R HN 0.178 nan 8.270 nan 0.000 0.437 128 V N 0.543 120.417 119.914 -0.067 0.000 2.358 128 V HA -0.216 3.910 4.120 0.011 0.000 0.246 128 V C 2.265 178.262 176.094 -0.163 0.000 1.047 128 V CA 1.816 64.059 62.300 -0.095 0.000 1.035 128 V CB -0.440 31.334 31.823 -0.081 0.000 0.658 128 V HN 0.283 nan 8.190 nan 0.000 0.452 129 L N -0.610 120.511 121.223 -0.171 0.000 2.056 129 L HA -0.125 4.221 4.340 0.011 0.000 0.207 129 L C 2.741 179.483 176.870 -0.213 0.000 1.078 129 L CA 1.355 56.046 54.840 -0.249 0.000 0.749 129 L CB -0.694 41.257 42.059 -0.180 0.000 0.901 129 L HN 0.316 nan 8.230 nan 0.000 0.433 130 E N 0.533 120.659 120.200 -0.122 0.000 2.038 130 E HA -0.253 4.103 4.350 0.011 0.000 0.195 130 E C 2.049 178.591 176.600 -0.097 0.000 1.000 130 E CA 1.528 57.878 56.400 -0.084 0.000 0.803 130 E CB -0.178 29.506 29.700 -0.028 0.000 0.750 130 E HN 0.584 nan 8.360 nan 0.000 0.448 131 E N 0.300 120.446 120.200 -0.091 0.000 2.153 131 E HA -0.148 4.209 4.350 0.011 0.000 0.194 131 E C 2.211 178.761 176.600 -0.083 0.000 0.988 131 E CA 0.587 56.943 56.400 -0.072 0.000 0.811 131 E CB -0.090 29.576 29.700 -0.055 0.000 0.746 131 E HN 0.151 nan 8.360 nan 0.000 0.466 132 R N 0.339 120.736 120.500 -0.172 0.000 2.092 132 R HA -0.052 4.295 4.340 0.011 0.000 0.231 132 R C 2.339 178.636 176.300 -0.006 0.000 1.119 132 R CA 0.862 56.851 56.100 -0.184 0.000 0.970 132 R CB -0.150 29.721 30.300 -0.715 0.000 0.864 132 R HN 0.160 nan 8.270 nan 0.000 0.440 133 L N -0.221 120.949 121.223 -0.090 0.000 2.179 133 L HA -0.015 4.332 4.340 0.011 0.000 0.208 133 L C 2.608 179.530 176.870 0.086 0.000 1.096 133 L CA 0.692 55.567 54.840 0.058 0.000 0.779 133 L CB -0.345 41.661 42.059 -0.088 0.000 0.922 133 L HN 0.113 nan 8.230 nan 0.000 0.443 134 R N 0.644 121.130 120.500 -0.023 0.000 2.133 134 R HA -0.218 4.128 4.340 0.011 0.000 0.245 134 R C -0.470 175.813 176.300 -0.028 0.000 1.137 134 R CA 2.318 58.391 56.100 -0.045 0.000 0.947 134 R CB -1.194 29.079 30.300 -0.045 0.000 0.865 134 R HN 0.230 nan 8.270 nan 0.000 0.437 135 P HA -0.138 nan 4.420 nan 0.000 0.216 135 P C 0.460 177.651 177.300 -0.183 0.000 1.150 135 P CA 1.391 64.395 63.100 -0.160 0.000 0.837 135 P CB -0.090 31.446 31.700 -0.272 0.000 0.786 136 Y N -0.958 119.355 120.300 0.022 0.000 2.263 136 Y HA -0.049 4.508 4.550 0.011 0.000 0.292 136 Y C 2.284 178.186 175.900 0.004 0.000 1.130 136 Y CA 0.834 58.951 58.100 0.029 0.000 1.179 136 Y CB -1.277 37.222 38.460 0.064 0.000 0.998 136 Y HN -0.167 nan 8.280 nan 0.000 0.532 137 L N -0.283 121.011 121.223 0.118 0.000 2.201 137 L HA -0.173 4.174 4.340 0.011 0.000 0.212 137 L C 1.671 178.556 176.870 0.025 0.000 1.105 137 L CA 1.424 56.284 54.840 0.033 0.000 0.775 137 L CB -0.307 41.704 42.059 -0.079 0.000 0.913 137 L HN 0.267 nan 8.230 nan 0.000 0.440 138 E N -0.405 119.800 120.200 0.009 0.000 2.479 138 E HA 0.090 4.446 4.350 0.011 0.000 0.193 138 E C 1.021 177.621 176.600 -0.001 0.000 1.049 138 E CA -0.068 56.333 56.400 0.002 0.000 0.870 138 E CB 0.383 30.076 29.700 -0.013 0.000 0.944 138 E HN 0.414 nan 8.360 nan 0.000 0.492 139 G N 0.467 109.269 108.800 0.004 0.000 2.531 139 G HA2 0.488 4.454 3.960 0.011 0.000 0.313 139 G HA3 0.488 4.454 3.960 0.011 0.000 0.313 139 G C 0.155 175.072 174.900 0.029 0.000 1.238 139 G CA -0.296 44.805 45.100 0.003 0.000 0.994 139 G HN 0.229 nan 8.290 nan 0.000 0.493 140 R N 0.000 120.516 120.500 0.027 0.000 2.786 140 R HA 0.000 4.347 4.340 0.011 0.000 0.208 140 R CA 0.000 56.120 56.100 0.033 0.000 0.921 140 R CB 0.000 30.316 30.300 0.026 0.000 0.687 140 R HN 0.000 nan 8.270 nan 0.000 0.535