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 1iwb_1_G DATA FIRST_RESID 37 DATA SEQUENCE SARVSDYPLA NKHPEWVKTA TNKTLDDFTL ENVLSNKVTA QDMRITPETL DATA SEQUENCE RLQASIAKDA GRDRLAMNFE RAAELTAVPD DRILEIYNAL RPYRSTKEEL DATA SEQUENCE LAIADDLESR YQAKICAAFV REAATLYVER KKLKGDD 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 37 S HA 0.000 nan 4.470 nan 0.000 0.327 37 S C 0.000 174.624 174.600 0.039 0.000 1.055 37 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 37 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 38 A N 3.765 126.641 122.820 0.094 0.000 2.304 38 A HA 0.911 5.231 4.320 -0.000 0.000 0.301 38 A C 0.031 177.700 177.584 0.141 0.000 1.132 38 A CA -0.471 51.685 52.037 0.198 0.000 0.819 38 A CB 0.971 20.145 19.000 0.290 0.000 1.094 38 A HN 0.795 nan 8.150 nan 0.000 0.492 39 R N 0.879 121.467 120.500 0.147 0.000 2.888 39 R HA 0.502 4.842 4.340 -0.000 0.000 0.266 39 R C 0.682 177.046 176.300 0.106 0.000 1.020 39 R CA -0.706 55.456 56.100 0.104 0.000 0.963 39 R CB 1.688 32.044 30.300 0.093 0.000 1.197 39 R HN 0.399 nan 8.270 nan 0.000 0.481 40 V N 0.865 120.820 119.914 0.069 0.000 2.453 40 V HA -0.263 3.857 4.120 -0.000 0.000 0.252 40 V C 1.522 177.681 176.094 0.108 0.000 1.068 40 V CA 2.489 64.825 62.300 0.060 0.000 1.070 40 V CB -0.332 31.501 31.823 0.017 0.000 0.664 40 V HN 0.864 nan 8.190 nan 0.000 0.461 41 S N -0.406 115.350 115.700 0.093 0.000 2.442 41 S HA -0.168 4.302 4.470 -0.000 0.000 0.236 41 S C 1.403 176.066 174.600 0.105 0.000 1.007 41 S CA 1.191 59.443 58.200 0.088 0.000 0.965 41 S CB -0.265 62.980 63.200 0.074 0.000 0.773 41 S HN 0.637 nan 8.310 nan 0.000 0.504 42 D N -0.253 120.234 120.400 0.144 0.000 2.339 42 D HA 0.143 4.783 4.640 -0.000 0.000 0.217 42 D C -0.073 176.319 176.300 0.153 0.000 1.050 42 D CA 0.178 54.271 54.000 0.154 0.000 0.856 42 D CB 0.099 40.977 40.800 0.130 0.000 0.922 42 D HN 0.472 nan 8.370 nan 0.000 0.518 43 Y N 1.566 121.879 120.300 0.022 0.000 2.387 43 Y HA 0.403 4.953 4.550 -0.000 0.000 0.330 43 Y C -2.453 173.437 175.900 -0.017 0.000 1.133 43 Y CA -2.460 55.645 58.100 0.009 0.000 1.152 43 Y CB 1.337 39.814 38.460 0.029 0.000 1.215 43 Y HN -0.239 nan 8.280 nan 0.000 0.466 44 P HA 0.169 nan 4.420 nan 0.000 0.275 44 P C 0.547 177.634 177.300 -0.355 0.000 1.228 44 P CA -0.079 62.474 63.100 -0.911 0.000 0.786 44 P CB 1.052 32.285 31.700 -0.779 0.000 0.927 45 L N 1.550 122.637 121.223 -0.227 0.000 2.079 45 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 45 L C 2.175 178.962 176.870 -0.137 0.000 1.081 45 L CA 1.978 56.758 54.840 -0.101 0.000 0.752 45 L CB -0.925 41.145 42.059 0.019 0.000 0.896 45 L HN 0.437 nan 8.230 nan 0.000 0.433 46 A N -0.266 122.462 122.820 -0.152 0.000 2.216 46 A HA -0.139 4.181 4.320 -0.000 0.000 0.214 46 A C 1.751 179.251 177.584 -0.140 0.000 1.160 46 A CA 1.525 53.489 52.037 -0.120 0.000 0.725 46 A CB -0.564 18.370 19.000 -0.110 0.000 0.784 46 A HN 0.583 nan 8.150 nan 0.000 0.472 47 N N -1.365 117.225 118.700 -0.184 0.000 2.545 47 N HA 0.012 4.752 4.740 -0.000 0.000 0.190 47 N C 1.272 176.649 175.510 -0.222 0.000 1.043 47 N CA 0.261 53.206 53.050 -0.175 0.000 0.879 47 N CB 0.163 38.550 38.487 -0.168 0.000 1.210 47 N HN 0.071 nan 8.380 nan 0.000 0.437 48 K N 0.208 120.434 120.400 -0.291 0.000 2.284 48 K HA 0.166 4.486 4.320 -0.000 0.000 0.198 48 K C 0.005 176.098 176.600 -0.844 0.000 1.048 48 K CA 0.855 56.850 56.287 -0.487 0.000 0.987 48 K CB 0.289 32.536 32.500 -0.421 0.000 0.800 48 K HN 0.321 nan 8.250 nan 0.000 0.486 49 H N -0.405 118.383 119.070 -0.470 0.000 2.806 49 H HA 0.181 4.737 4.556 -0.000 0.000 0.218 49 H C -2.173 172.942 175.328 -0.355 0.000 1.392 49 H CA -1.265 54.370 56.048 -0.688 0.000 1.358 49 H CB 1.353 30.016 29.762 -1.831 0.000 1.944 49 H HN -0.105 nan 8.280 nan 0.000 0.530 50 P HA -0.144 nan 4.420 nan 0.000 0.219 50 P C 1.184 178.540 177.300 0.093 0.000 1.146 50 P CA 1.203 64.300 63.100 -0.003 0.000 0.808 50 P CB 0.450 32.139 31.700 -0.018 0.000 0.779 51 E N -1.453 118.821 120.200 0.124 0.000 2.209 51 E HA -0.199 4.151 4.350 -0.000 0.000 0.196 51 E C 1.460 178.279 176.600 0.365 0.000 0.993 51 E CA 0.999 57.533 56.400 0.223 0.000 0.819 51 E CB -1.037 28.817 29.700 0.256 0.000 0.745 51 E HN 0.350 nan 8.360 nan 0.000 0.477 52 W N 0.683 122.020 121.300 0.062 0.000 2.425 52 W HA 0.051 4.711 4.660 -0.000 0.000 0.277 52 W C 0.231 176.762 176.519 0.020 0.000 1.231 52 W CA 0.072 57.435 57.345 0.029 0.000 1.248 52 W CB -0.477 28.993 29.460 0.017 0.000 1.117 52 W HN -0.197 nan 8.180 nan 0.000 0.568 53 V N 3.195 123.261 119.914 0.254 0.000 2.368 53 V HA 0.168 4.288 4.120 -0.000 0.000 0.266 53 V C 0.416 176.587 176.094 0.128 0.000 1.045 53 V CA -0.553 61.838 62.300 0.151 0.000 0.899 53 V CB 0.166 32.054 31.823 0.109 0.000 1.006 53 V HN -0.154 nan 8.190 nan 0.000 0.470 54 K N 2.626 123.089 120.400 0.104 0.000 2.279 54 K HA 0.726 5.046 4.320 -0.000 0.000 0.238 54 K C 0.022 176.688 176.600 0.109 0.000 1.084 54 K CA -0.660 55.688 56.287 0.103 0.000 0.885 54 K CB 2.143 34.685 32.500 0.071 0.000 1.319 54 K HN 0.644 nan 8.250 nan 0.000 0.494 55 T N -3.269 111.360 114.554 0.125 0.000 2.905 55 T HA 0.476 4.826 4.350 -0.000 0.000 0.283 55 T C 1.335 176.083 174.700 0.080 0.000 1.031 55 T CA -0.025 62.152 62.100 0.127 0.000 1.002 55 T CB 1.443 70.454 68.868 0.240 0.000 1.200 55 T HN 0.501 nan 8.240 nan 0.000 0.560 56 A N 1.130 123.992 122.820 0.070 0.000 1.882 56 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 56 A C 2.384 179.996 177.584 0.046 0.000 1.253 56 A CA 3.357 55.424 52.037 0.049 0.000 0.664 56 A CB -2.131 16.897 19.000 0.047 0.000 0.838 56 A HN 1.476 nan 8.150 nan 0.000 0.460 57 T N -3.078 111.509 114.554 0.056 0.000 3.284 57 T HA 0.080 4.430 4.350 -0.000 0.000 0.252 57 T C 0.583 175.300 174.700 0.028 0.000 1.144 57 T CA 0.747 62.870 62.100 0.038 0.000 1.021 57 T CB -0.772 68.120 68.868 0.040 0.000 0.984 57 T HN 0.700 nan 8.240 nan 0.000 0.545 58 N N 1.441 120.163 118.700 0.038 0.000 2.780 58 N HA -0.147 4.593 4.740 -0.000 0.000 0.247 58 N C -0.879 174.642 175.510 0.019 0.000 1.076 58 N CA 0.550 53.618 53.050 0.030 0.000 0.688 58 N CB -0.697 37.798 38.487 0.014 0.000 0.957 58 N HN 0.720 nan 8.380 nan 0.000 0.551 59 K N -0.407 120.013 120.400 0.033 0.000 2.211 59 K HA 0.433 4.753 4.320 -0.000 0.000 0.237 59 K C 0.309 176.925 176.600 0.027 0.000 1.002 59 K CA -0.651 55.613 56.287 -0.039 0.000 0.885 59 K CB 1.426 33.807 32.500 -0.198 0.000 1.136 59 K HN 0.094 nan 8.250 nan 0.000 0.448 60 T N 0.269 114.802 114.554 -0.035 0.000 2.922 60 T HA 0.223 4.573 4.350 -0.000 0.000 0.285 60 T C 1.531 176.308 174.700 0.128 0.000 1.005 60 T CA -0.610 61.517 62.100 0.046 0.000 1.061 60 T CB 0.437 69.312 68.868 0.012 0.000 1.007 60 T HN 0.559 nan 8.240 nan 0.000 0.502 61 L N 2.012 123.366 121.223 0.219 0.000 1.990 61 L HA -0.122 4.218 4.340 -0.000 0.000 0.213 61 L C 2.321 179.339 176.870 0.247 0.000 1.072 61 L CA 1.676 56.703 54.840 0.312 0.000 0.755 61 L CB -0.337 41.811 42.059 0.149 0.000 0.889 61 L HN 0.720 nan 8.230 nan 0.000 0.432 62 D N -0.502 119.957 120.400 0.099 0.000 2.309 62 D HA -0.178 4.462 4.640 -0.000 0.000 0.212 62 D C 1.540 177.828 176.300 -0.020 0.000 0.968 62 D CA 0.886 54.912 54.000 0.043 0.000 0.882 62 D CB -0.240 40.570 40.800 0.017 0.000 0.918 62 D HN 0.342 nan 8.370 nan 0.000 0.503 63 D N -0.238 120.093 120.400 -0.115 0.000 2.264 63 D HA -0.096 4.544 4.640 -0.000 0.000 0.208 63 D C 0.222 176.305 176.300 -0.361 0.000 0.966 63 D CA 0.339 54.159 54.000 -0.301 0.000 0.864 63 D CB -0.107 40.390 40.800 -0.505 0.000 0.933 63 D HN 0.170 nan 8.370 nan 0.000 0.499 64 F N 0.944 120.893 119.950 -0.003 0.000 2.541 64 F HA 0.183 4.710 4.527 0.000 0.000 0.351 64 F C 0.979 176.776 175.800 -0.006 0.000 1.209 64 F CA -0.397 57.601 58.000 -0.004 0.000 1.277 64 F CB -0.230 38.766 39.000 -0.005 0.000 1.632 64 F HN -0.302 nan 8.300 nan 0.000 0.619 65 T N -1.990 112.619 114.554 0.092 0.000 2.952 65 T HA 0.379 4.729 4.350 -0.000 0.000 0.286 65 T C 1.180 175.915 174.700 0.058 0.000 1.024 65 T CA -0.833 61.304 62.100 0.061 0.000 1.029 65 T CB 1.599 70.480 68.868 0.021 0.000 1.094 65 T HN 0.424 nan 8.240 nan 0.000 0.515 66 L N 0.072 121.321 121.223 0.042 0.000 2.042 66 L HA -0.076 4.264 4.340 -0.000 0.000 0.210 66 L C 2.715 179.600 176.870 0.025 0.000 1.076 66 L CA 1.657 56.518 54.840 0.035 0.000 0.749 66 L CB -0.287 41.786 42.059 0.023 0.000 0.893 66 L HN 0.765 nan 8.230 nan 0.000 0.432 67 E N 0.049 120.258 120.200 0.015 0.000 2.072 67 E HA -0.178 4.172 4.350 -0.000 0.000 0.190 67 E C 1.809 178.412 176.600 0.004 0.000 0.982 67 E CA 1.077 57.481 56.400 0.007 0.000 0.803 67 E CB -0.136 29.565 29.700 0.001 0.000 0.755 67 E HN 0.403 nan 8.360 nan 0.000 0.453 68 N N -0.859 117.840 118.700 -0.002 0.000 2.272 68 N HA -0.121 4.619 4.740 -0.000 0.000 0.185 68 N C 1.470 176.982 175.510 0.003 0.000 1.014 68 N CA 0.852 53.891 53.050 -0.018 0.000 0.870 68 N CB 0.050 38.503 38.487 -0.056 0.000 0.975 68 N HN 0.004 nan 8.380 nan 0.000 0.433 69 V N 0.407 120.340 119.914 0.031 0.000 2.488 69 V HA -0.057 4.063 4.120 -0.000 0.000 0.246 69 V C 2.018 178.130 176.094 0.030 0.000 1.046 69 V CA 0.934 63.264 62.300 0.049 0.000 1.053 69 V CB -0.333 31.533 31.823 0.071 0.000 0.679 69 V HN 0.273 nan 8.190 nan 0.000 0.458 70 L N 0.802 122.038 121.223 0.021 0.000 1.976 70 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 70 L C 2.747 179.623 176.870 0.010 0.000 1.071 70 L CA 2.106 56.954 54.840 0.014 0.000 0.746 70 L CB -1.066 41.000 42.059 0.011 0.000 0.890 70 L HN 0.544 nan 8.230 nan 0.000 0.432 71 S N -0.662 115.040 115.700 0.005 0.000 2.465 71 S HA -0.223 4.247 4.470 -0.000 0.000 0.241 71 S C 0.974 175.574 174.600 -0.000 0.000 1.000 71 S CA 1.023 59.222 58.200 -0.000 0.000 0.964 71 S CB -0.487 62.709 63.200 -0.007 0.000 0.763 71 S HN 0.595 nan 8.310 nan 0.000 0.512 72 N N 0.141 118.844 118.700 0.005 0.000 2.829 72 N HA -0.136 4.604 4.740 -0.000 0.000 0.250 72 N C -0.022 175.486 175.510 -0.004 0.000 1.090 72 N CA 0.972 54.027 53.050 0.008 0.000 0.781 72 N CB -1.228 37.264 38.487 0.008 0.000 1.124 72 N HN 0.564 nan 8.380 nan 0.000 0.559 73 K N 0.682 121.072 120.400 -0.018 0.000 2.525 73 K HA 0.070 4.390 4.320 -0.000 0.000 0.192 73 K C 0.553 177.114 176.600 -0.066 0.000 1.029 73 K CA 0.602 56.866 56.287 -0.040 0.000 1.029 73 K CB 0.445 32.916 32.500 -0.048 0.000 0.814 73 K HN 0.310 nan 8.250 nan 0.000 0.503 74 V N -2.281 117.608 119.914 -0.042 0.000 2.777 74 V HA 0.516 4.636 4.120 -0.000 0.000 0.306 74 V C -0.444 175.690 176.094 0.067 0.000 1.112 74 V CA -0.922 61.365 62.300 -0.022 0.000 0.917 74 V CB 1.569 33.327 31.823 -0.107 0.000 1.018 74 V HN 0.109 nan 8.190 nan 0.000 0.426 75 T N 1.111 115.721 114.554 0.092 0.000 2.762 75 T HA 0.823 5.173 4.350 -0.000 0.000 0.272 75 T C 1.374 176.139 174.700 0.109 0.000 0.982 75 T CA -0.053 62.099 62.100 0.086 0.000 1.013 75 T CB 1.565 70.464 68.868 0.052 0.000 1.309 75 T HN 1.675 nan 8.240 nan 0.000 0.572 76 A N -0.002 122.858 122.820 0.067 0.000 1.908 76 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 76 A C 2.281 179.896 177.584 0.051 0.000 1.181 76 A CA 2.003 54.068 52.037 0.048 0.000 0.627 76 A CB -1.373 17.645 19.000 0.029 0.000 0.818 76 A HN 0.858 nan 8.150 nan 0.000 0.445 77 Q N -0.315 119.517 119.800 0.054 0.000 2.437 77 Q HA -0.096 4.244 4.340 -0.000 0.000 0.210 77 Q C 0.356 176.398 176.000 0.071 0.000 0.972 77 Q CA 1.310 57.143 55.803 0.050 0.000 0.903 77 Q CB 0.118 28.881 28.738 0.041 0.000 0.967 77 Q HN 0.722 nan 8.270 nan 0.000 0.486 78 D N -0.943 119.526 120.400 0.115 0.000 2.398 78 D HA 0.064 4.704 4.640 -0.000 0.000 0.210 78 D C 0.241 176.693 176.300 0.253 0.000 1.094 78 D CA 0.220 54.328 54.000 0.179 0.000 0.839 78 D CB 0.379 41.294 40.800 0.191 0.000 0.963 78 D HN 0.308 nan 8.370 nan 0.000 0.506 79 M N 1.172 120.841 119.600 0.116 0.000 3.179 79 M HA 0.232 4.712 4.480 -0.000 0.000 0.267 79 M C -0.250 176.005 176.300 -0.076 0.000 1.212 79 M CA 0.005 55.262 55.300 -0.073 0.000 1.105 79 M CB 0.251 32.750 32.600 -0.168 0.000 1.211 79 M HN -0.359 nan 8.290 nan 0.000 0.541 80 R N 0.875 121.367 120.500 -0.013 0.000 2.494 80 R HA 0.544 4.884 4.340 -0.000 0.000 0.305 80 R C -0.431 175.855 176.300 -0.023 0.000 0.959 80 R CA -0.854 55.230 56.100 -0.027 0.000 0.864 80 R CB 2.535 32.831 30.300 -0.007 0.000 1.159 80 R HN 0.339 nan 8.270 nan 0.000 0.446 81 I N 2.285 122.827 120.570 -0.046 0.000 2.932 81 I HA -0.099 4.071 4.170 -0.000 0.000 0.295 81 I C 0.491 176.592 176.117 -0.026 0.000 1.227 81 I CA 0.847 62.121 61.300 -0.043 0.000 1.429 81 I CB 0.767 38.726 38.000 -0.068 0.000 1.339 81 I HN 0.730 nan 8.210 nan 0.000 0.589 82 T N 4.152 118.696 114.554 -0.017 0.000 2.943 82 T HA 0.468 4.818 4.350 -0.000 0.000 0.284 82 T C -1.738 172.951 174.700 -0.019 0.000 1.015 82 T CA -1.666 60.429 62.100 -0.008 0.000 1.042 82 T CB 1.470 70.342 68.868 0.006 0.000 1.055 82 T HN 0.451 nan 8.240 nan 0.000 0.500 83 P HA -0.075 nan 4.420 nan 0.000 0.219 83 P C 0.875 178.164 177.300 -0.018 0.000 1.146 83 P CA 1.079 64.170 63.100 -0.014 0.000 0.808 83 P CB 0.199 31.896 31.700 -0.004 0.000 0.779 84 E N -0.714 119.475 120.200 -0.018 0.000 2.072 84 E HA -0.074 4.276 4.350 -0.000 0.000 0.190 84 E C 2.167 178.754 176.600 -0.022 0.000 0.982 84 E CA 1.389 57.773 56.400 -0.027 0.000 0.803 84 E CB -1.303 28.378 29.700 -0.033 0.000 0.755 84 E HN 0.182 nan 8.360 nan 0.000 0.453 85 T N 0.901 115.446 114.554 -0.015 0.000 2.708 85 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 85 T C 1.847 176.516 174.700 -0.053 0.000 1.037 85 T CA 0.891 62.985 62.100 -0.010 0.000 1.146 85 T CB -0.318 68.543 68.868 -0.011 0.000 0.865 85 T HN 0.052 nan 8.240 nan 0.000 0.435 86 L N 0.298 121.468 121.223 -0.088 0.000 2.127 86 L HA -0.121 4.219 4.340 -0.000 0.000 0.211 86 L C 2.773 179.609 176.870 -0.057 0.000 1.089 86 L CA 1.390 56.142 54.840 -0.147 0.000 0.757 86 L CB -0.392 41.601 42.059 -0.111 0.000 0.899 86 L HN 0.140 nan 8.230 nan 0.000 0.434 87 R N -0.577 119.914 120.500 -0.015 0.000 2.153 87 R HA -0.031 4.309 4.340 -0.000 0.000 0.218 87 R C 2.243 178.560 176.300 0.028 0.000 1.072 87 R CA 0.735 56.845 56.100 0.016 0.000 0.990 87 R CB -0.113 30.186 30.300 -0.001 0.000 0.889 87 R HN 0.298 nan 8.270 nan 0.000 0.452 88 L N 0.373 121.610 121.223 0.024 0.000 2.027 88 L HA -0.202 4.138 4.340 -0.000 0.000 0.206 88 L C 2.302 179.233 176.870 0.103 0.000 1.074 88 L CA 1.137 56.022 54.840 0.074 0.000 0.745 88 L CB -0.357 41.780 42.059 0.131 0.000 0.898 88 L HN 0.204 nan 8.230 nan 0.000 0.433 89 Q N -0.284 119.545 119.800 0.048 0.000 2.167 89 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 89 Q C 2.364 178.504 176.000 0.234 0.000 0.970 89 Q CA 1.510 57.349 55.803 0.061 0.000 0.855 89 Q CB -0.319 28.275 28.738 -0.241 0.000 0.911 89 Q HN 0.520 nan 8.270 nan 0.000 0.438 90 A N 0.563 123.531 122.820 0.247 0.000 1.930 90 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 90 A C 2.357 180.035 177.584 0.156 0.000 1.175 90 A CA 1.810 54.031 52.037 0.306 0.000 0.627 90 A CB -0.572 18.561 19.000 0.222 0.000 0.815 90 A HN 0.355 nan 8.150 nan 0.000 0.443 91 S N -0.362 115.406 115.700 0.113 0.000 2.383 91 S HA -0.099 4.371 4.470 -0.000 0.000 0.227 91 S C 1.886 176.534 174.600 0.080 0.000 1.026 91 S CA 1.357 59.604 58.200 0.078 0.000 0.981 91 S CB -0.532 62.707 63.200 0.065 0.000 0.818 91 S HN 0.492 nan 8.310 nan 0.000 0.472 92 I N 1.648 122.281 120.570 0.105 0.000 2.252 92 I HA -0.089 4.081 4.170 -0.000 0.000 0.245 92 I C 2.892 179.027 176.117 0.030 0.000 1.102 92 I CA 0.925 62.269 61.300 0.074 0.000 1.385 92 I CB -0.670 37.389 38.000 0.097 0.000 1.064 92 I HN 0.376 nan 8.210 nan 0.000 0.414 93 A N 1.135 123.998 122.820 0.072 0.000 1.873 93 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 93 A C 2.361 179.938 177.584 -0.012 0.000 1.193 93 A CA 1.951 53.999 52.037 0.019 0.000 0.629 93 A CB -0.607 18.405 19.000 0.020 0.000 0.826 93 A HN 0.308 nan 8.150 nan 0.000 0.447 94 K N -1.059 119.347 120.400 0.010 0.000 2.063 94 K HA -0.226 4.094 4.320 -0.000 0.000 0.208 94 K C 1.827 178.426 176.600 -0.002 0.000 1.048 94 K CA 1.760 58.046 56.287 -0.001 0.000 0.928 94 K CB -0.288 32.219 32.500 0.012 0.000 0.713 94 K HN 0.542 nan 8.250 nan 0.000 0.442 95 D N 0.062 120.467 120.400 0.009 0.000 2.178 95 D HA -0.080 4.560 4.640 -0.000 0.000 0.202 95 D C 1.288 177.582 176.300 -0.009 0.000 0.974 95 D CA 0.919 54.923 54.000 0.007 0.000 0.841 95 D CB 0.098 40.912 40.800 0.023 0.000 0.953 95 D HN 0.215 nan 8.370 nan 0.000 0.478 96 A N -1.073 121.731 122.820 -0.027 0.000 2.259 96 A HA 0.459 4.779 4.320 -0.000 0.000 0.208 96 A C 1.732 179.293 177.584 -0.039 0.000 1.201 96 A CA 0.920 52.930 52.037 -0.045 0.000 0.824 96 A CB -0.475 18.476 19.000 -0.082 0.000 0.838 96 A HN 0.383 nan 8.150 nan 0.000 0.485 97 G N -0.631 108.150 108.800 -0.031 0.000 2.157 97 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.239 97 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.239 97 G C 0.222 175.098 174.900 -0.041 0.000 0.982 97 G CA 0.064 45.146 45.100 -0.030 0.000 0.650 97 G HN 0.557 nan 8.290 nan 0.000 0.527 98 R N 0.920 121.388 120.500 -0.054 0.000 2.575 98 R HA 0.287 4.627 4.340 -0.000 0.000 0.281 98 R C 0.191 176.440 176.300 -0.087 0.000 1.272 98 R CA -0.488 55.566 56.100 -0.076 0.000 1.417 98 R CB 0.553 30.793 30.300 -0.099 0.000 1.121 98 R HN 0.169 nan 8.270 nan 0.000 0.583 99 D N 1.408 121.770 120.400 -0.065 0.000 2.144 99 D HA -0.150 4.490 4.640 -0.000 0.000 0.199 99 D C 1.420 177.671 176.300 -0.082 0.000 0.984 99 D CA 1.322 55.287 54.000 -0.059 0.000 0.834 99 D CB 0.386 41.164 40.800 -0.037 0.000 0.955 99 D HN 0.162 nan 8.370 nan 0.000 0.465 100 R N 0.608 121.053 120.500 -0.093 0.000 2.062 100 R HA -0.035 4.305 4.340 -0.000 0.000 0.231 100 R C 2.227 178.417 176.300 -0.184 0.000 1.136 100 R CA 0.222 56.258 56.100 -0.107 0.000 0.948 100 R CB -1.178 29.072 30.300 -0.085 0.000 0.845 100 R HN 0.122 nan 8.270 nan 0.000 0.430 101 L N 0.516 121.591 121.223 -0.248 0.000 2.021 101 L HA -0.201 4.139 4.340 -0.000 0.000 0.215 101 L C 1.967 178.483 176.870 -0.591 0.000 1.074 101 L CA 2.328 56.886 54.840 -0.471 0.000 0.760 101 L CB -1.016 40.778 42.059 -0.442 0.000 0.889 101 L HN 0.252 nan 8.230 nan 0.000 0.433 102 A N -1.182 121.457 122.820 -0.302 0.000 1.902 102 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 102 A C 2.307 179.847 177.584 -0.074 0.000 1.181 102 A CA 2.221 54.181 52.037 -0.129 0.000 0.623 102 A CB -0.713 18.267 19.000 -0.034 0.000 0.818 102 A HN 0.568 nan 8.150 nan 0.000 0.443 103 M N 0.973 120.513 119.600 -0.099 0.000 2.117 103 M HA -0.145 4.335 4.480 -0.000 0.000 0.262 103 M C 1.644 177.889 176.300 -0.090 0.000 1.065 103 M CA 2.357 57.615 55.300 -0.071 0.000 1.114 103 M CB -1.027 31.532 32.600 -0.068 0.000 1.361 103 M HN 0.494 nan 8.290 nan 0.000 0.408 104 N N 0.072 118.677 118.700 -0.158 0.000 2.036 104 N HA -0.204 4.536 4.740 -0.000 0.000 0.195 104 N C 1.489 177.006 175.510 0.013 0.000 1.037 104 N CA 2.088 55.050 53.050 -0.146 0.000 0.855 104 N CB -0.613 37.741 38.487 -0.222 0.000 1.033 104 N HN 0.395 nan 8.380 nan 0.000 0.423 105 F N 1.404 121.319 119.950 -0.058 0.000 2.161 105 F HA -0.057 4.470 4.527 0.000 0.000 0.300 105 F C 2.439 178.212 175.800 -0.046 0.000 1.089 105 F CA 0.906 58.880 58.000 -0.043 0.000 1.282 105 F CB -0.867 38.118 39.000 -0.024 0.000 1.010 105 F HN 0.186 nan 8.300 nan 0.000 0.485 106 E N 0.082 120.363 120.200 0.135 0.000 2.110 106 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 106 E C 2.391 178.999 176.600 0.014 0.000 0.988 106 E CA 0.754 57.187 56.400 0.056 0.000 0.804 106 E CB -0.306 29.409 29.700 0.025 0.000 0.745 106 E HN 0.439 nan 8.360 nan 0.000 0.458 107 R N 0.480 120.967 120.500 -0.021 0.000 2.073 107 R HA -0.052 4.288 4.340 -0.000 0.000 0.234 107 R C 2.413 178.688 176.300 -0.041 0.000 1.134 107 R CA 1.141 57.199 56.100 -0.070 0.000 0.952 107 R CB -0.388 29.809 30.300 -0.171 0.000 0.850 107 R HN 0.089 nan 8.270 nan 0.000 0.433 108 A N 1.550 124.371 122.820 0.001 0.000 1.908 108 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 108 A C 2.416 179.994 177.584 -0.009 0.000 1.181 108 A CA 1.855 53.896 52.037 0.007 0.000 0.627 108 A CB -0.699 18.340 19.000 0.064 0.000 0.818 108 A HN 0.419 nan 8.150 nan 0.000 0.445 109 A N -0.068 122.756 122.820 0.005 0.000 1.873 109 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 109 A C 1.922 179.501 177.584 -0.008 0.000 1.193 109 A CA 1.848 53.882 52.037 -0.004 0.000 0.629 109 A CB -0.660 18.344 19.000 0.007 0.000 0.826 109 A HN 0.666 nan 8.150 nan 0.000 0.447 110 E N -0.298 119.896 120.200 -0.009 0.000 2.150 110 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 110 E C 1.791 178.374 176.600 -0.028 0.000 0.985 110 E CA 0.926 57.324 56.400 -0.004 0.000 0.814 110 E CB -0.264 29.437 29.700 0.001 0.000 0.752 110 E HN 0.621 nan 8.360 nan 0.000 0.466 111 L N 1.237 122.429 121.223 -0.051 0.000 2.465 111 L HA -0.088 4.252 4.340 -0.000 0.000 0.224 111 L C 2.631 179.449 176.870 -0.086 0.000 1.145 111 L CA 1.083 55.869 54.840 -0.090 0.000 0.834 111 L CB -0.713 41.297 42.059 -0.081 0.000 0.944 111 L HN 0.300 nan 8.230 nan 0.000 0.451 112 T N -2.715 111.809 114.554 -0.050 0.000 2.849 112 T HA -0.180 4.170 4.350 -0.000 0.000 0.270 112 T C 1.772 176.455 174.700 -0.028 0.000 1.066 112 T CA 1.097 63.175 62.100 -0.036 0.000 1.130 112 T CB -0.217 68.639 68.868 -0.021 0.000 0.864 112 T HN 0.336 nan 8.240 nan 0.000 0.481 113 A N 0.730 123.539 122.820 -0.019 0.000 2.169 113 A HA 0.474 4.794 4.320 -0.000 0.000 0.212 113 A C 1.068 178.635 177.584 -0.027 0.000 1.153 113 A CA -0.093 51.968 52.037 0.041 0.000 0.756 113 A CB -0.150 18.931 19.000 0.134 0.000 0.813 113 A HN 0.437 nan 8.150 nan 0.000 0.471 114 V N 2.590 122.349 119.914 -0.258 0.000 2.432 114 V HA 0.225 4.345 4.120 -0.000 0.000 0.271 114 V C -2.246 173.734 176.094 -0.190 0.000 1.046 114 V CA -1.665 60.335 62.300 -0.500 0.000 0.945 114 V CB 0.825 32.274 31.823 -0.623 0.000 0.992 114 V HN 0.234 nan 8.190 nan 0.000 0.471 115 P HA 0.136 nan 4.420 nan 0.000 0.269 115 P C 0.424 177.708 177.300 -0.028 0.000 1.215 115 P CA -0.234 62.856 63.100 -0.016 0.000 0.780 115 P CB 0.689 32.412 31.700 0.039 0.000 0.898 116 D N 0.780 121.174 120.400 -0.011 0.000 2.116 116 D HA -0.181 4.459 4.640 -0.000 0.000 0.193 116 D C 1.216 177.519 176.300 0.005 0.000 0.998 116 D CA 1.642 55.638 54.000 -0.008 0.000 0.836 116 D CB -0.463 40.336 40.800 -0.001 0.000 0.951 116 D HN 0.431 nan 8.370 nan 0.000 0.449 117 D N -0.618 119.791 120.400 0.015 0.000 2.117 117 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 117 D C 2.062 178.380 176.300 0.030 0.000 0.987 117 D CA 0.788 54.804 54.000 0.026 0.000 0.829 117 D CB 0.024 40.842 40.800 0.030 0.000 0.961 117 D HN -0.037 nan 8.370 nan 0.000 0.460 118 R N 0.483 120.996 120.500 0.021 0.000 2.090 118 R HA 0.011 4.351 4.340 -0.000 0.000 0.228 118 R C 1.965 178.268 176.300 0.005 0.000 1.110 118 R CA 0.631 56.743 56.100 0.020 0.000 0.973 118 R CB -0.569 29.743 30.300 0.021 0.000 0.869 118 R HN 0.104 nan 8.270 nan 0.000 0.440 119 I N 0.758 121.317 120.570 -0.018 0.000 2.118 119 I HA -0.318 3.852 4.170 -0.000 0.000 0.241 119 I C 2.195 178.354 176.117 0.070 0.000 1.070 119 I CA 1.515 62.815 61.300 -0.001 0.000 1.327 119 I CB -1.036 36.951 38.000 -0.023 0.000 1.034 119 I HN 0.227 nan 8.210 nan 0.000 0.405 120 L N 0.160 121.425 121.223 0.070 0.000 2.042 120 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 120 L C 2.621 179.565 176.870 0.124 0.000 1.076 120 L CA 1.381 56.296 54.840 0.125 0.000 0.749 120 L CB -0.500 41.611 42.059 0.087 0.000 0.893 120 L HN 0.303 nan 8.230 nan 0.000 0.432 121 E N 0.194 120.439 120.200 0.075 0.000 2.058 121 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 121 E C 2.277 178.911 176.600 0.055 0.000 0.997 121 E CA 1.438 57.872 56.400 0.056 0.000 0.801 121 E CB -0.050 29.678 29.700 0.047 0.000 0.746 121 E HN 0.493 nan 8.360 nan 0.000 0.450 122 I N 0.186 120.798 120.570 0.070 0.000 2.252 122 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 122 I C 2.460 178.637 176.117 0.101 0.000 1.102 122 I CA 0.886 62.229 61.300 0.072 0.000 1.385 122 I CB -0.427 37.611 38.000 0.065 0.000 1.064 122 I HN 0.192 nan 8.210 nan 0.000 0.414 123 Y N 2.552 122.871 120.300 0.031 0.000 2.114 123 Y HA -0.311 4.239 4.550 -0.000 0.000 0.282 123 Y C 2.406 178.334 175.900 0.047 0.000 1.165 123 Y CA 1.686 59.811 58.100 0.043 0.000 1.148 123 Y CB -0.676 37.803 38.460 0.031 0.000 0.972 123 Y HN 0.170 nan 8.280 nan 0.000 0.504 124 N N 0.531 119.107 118.700 -0.206 0.000 2.120 124 N HA -0.177 4.563 4.740 -0.000 0.000 0.188 124 N C 1.991 177.386 175.510 -0.192 0.000 1.024 124 N CA 1.470 54.339 53.050 -0.303 0.000 0.852 124 N CB -0.645 37.783 38.487 -0.098 0.000 1.003 124 N HN 0.542 nan 8.380 nan 0.000 0.424 125 A N 0.836 123.610 122.820 -0.077 0.000 2.024 125 A HA -0.057 4.263 4.320 -0.000 0.000 0.220 125 A C 2.118 179.705 177.584 0.005 0.000 1.164 125 A CA 0.900 52.924 52.037 -0.021 0.000 0.643 125 A CB -0.485 18.521 19.000 0.011 0.000 0.806 125 A HN 0.242 nan 8.150 nan 0.000 0.451 126 L N -0.851 120.363 121.223 -0.015 0.000 2.591 126 L HA 0.095 4.435 4.340 -0.000 0.000 0.228 126 L C 0.966 177.879 176.870 0.072 0.000 1.133 126 L CA -0.209 54.689 54.840 0.097 0.000 0.880 126 L CB -0.108 42.005 42.059 0.091 0.000 1.033 126 L HN 0.246 nan 8.230 nan 0.000 0.450 127 R N 0.419 120.846 120.500 -0.122 0.000 2.615 127 R HA 0.240 4.580 4.340 -0.000 0.000 0.270 127 R C -2.220 173.950 176.300 -0.217 0.000 1.081 127 R CA -1.871 54.115 56.100 -0.189 0.000 1.154 127 R CB -0.162 29.985 30.300 -0.255 0.000 1.063 127 R HN -0.198 nan 8.270 nan 0.000 0.519 128 P HA -0.079 nan 4.420 nan 0.000 0.265 128 P C -0.986 176.035 177.300 -0.465 0.000 1.193 128 P CA 0.436 63.138 63.100 -0.664 0.000 0.765 128 P CB 0.156 31.348 31.700 -0.847 0.000 0.823 129 Y N 0.243 120.472 120.300 -0.119 0.000 4.668 129 Y HA -0.261 4.289 4.550 -0.000 0.000 0.234 129 Y C 1.542 177.420 175.900 -0.037 0.000 1.056 129 Y CA 0.484 58.545 58.100 -0.066 0.000 2.025 129 Y CB -2.168 36.256 38.460 -0.060 0.000 1.613 129 Y HN 0.446 nan 8.280 nan 0.000 0.653 130 R N -0.237 120.298 120.500 0.058 0.000 2.112 130 R HA 0.251 4.591 4.340 -0.000 0.000 0.216 130 R C 0.703 177.034 176.300 0.051 0.000 1.080 130 R CA 0.880 57.006 56.100 0.043 0.000 0.996 130 R CB 0.165 30.464 30.300 -0.003 0.000 0.902 130 R HN 0.230 nan 8.270 nan 0.000 0.449 131 S N 0.487 116.227 115.700 0.067 0.000 2.621 131 S HA 0.317 4.787 4.470 -0.000 0.000 0.302 131 S C -0.005 174.639 174.600 0.073 0.000 1.093 131 S CA -0.706 57.533 58.200 0.065 0.000 1.017 131 S CB 2.357 65.597 63.200 0.068 0.000 1.077 131 S HN 0.308 nan 8.310 nan 0.000 0.517 132 T N -0.887 113.699 114.554 0.054 0.000 2.882 132 T HA 0.336 4.686 4.350 -0.000 0.000 0.287 132 T C 1.091 175.818 174.700 0.046 0.000 1.014 132 T CA -0.696 61.434 62.100 0.049 0.000 1.049 132 T CB 0.727 69.616 68.868 0.034 0.000 1.001 132 T HN 0.647 nan 8.240 nan 0.000 0.525 133 K N 0.568 120.993 120.400 0.043 0.000 2.074 133 K HA -0.221 4.099 4.320 -0.000 0.000 0.209 133 K C 1.802 178.407 176.600 0.008 0.000 1.048 133 K CA 1.913 58.215 56.287 0.025 0.000 0.926 133 K CB -0.190 32.323 32.500 0.022 0.000 0.713 133 K HN 0.680 nan 8.250 nan 0.000 0.444 134 E N 0.950 121.158 120.200 0.013 0.000 2.077 134 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 134 E C 1.837 178.444 176.600 0.011 0.000 0.989 134 E CA 1.607 58.013 56.400 0.010 0.000 0.800 134 E CB -0.090 29.617 29.700 0.012 0.000 0.746 134 E HN 0.439 nan 8.360 nan 0.000 0.452 135 E N 0.190 120.400 120.200 0.016 0.000 2.110 135 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 135 E C 2.076 178.684 176.600 0.013 0.000 0.988 135 E CA 0.767 57.178 56.400 0.018 0.000 0.804 135 E CB -0.139 29.576 29.700 0.025 0.000 0.745 135 E HN 0.223 nan 8.360 nan 0.000 0.458 136 L N 0.572 121.797 121.223 0.003 0.000 2.056 136 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 136 L C 2.432 179.291 176.870 -0.017 0.000 1.078 136 L CA 0.806 55.635 54.840 -0.019 0.000 0.749 136 L CB -0.328 41.693 42.059 -0.062 0.000 0.901 136 L HN 0.194 nan 8.230 nan 0.000 0.433 137 L N -0.406 120.808 121.223 -0.015 0.000 2.131 137 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 137 L C 2.831 179.705 176.870 0.006 0.000 1.092 137 L CA 1.053 55.888 54.840 -0.009 0.000 0.759 137 L CB -0.727 41.326 42.059 -0.009 0.000 0.903 137 L HN 0.247 nan 8.230 nan 0.000 0.435 138 A N 0.168 122.995 122.820 0.012 0.000 1.969 138 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 138 A C 2.197 179.801 177.584 0.033 0.000 1.169 138 A CA 1.220 53.269 52.037 0.020 0.000 0.635 138 A CB -0.493 18.519 19.000 0.020 0.000 0.810 138 A HN 0.337 nan 8.150 nan 0.000 0.445 139 I N -0.394 120.195 120.570 0.032 0.000 2.252 139 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 139 I C 2.946 179.098 176.117 0.059 0.000 1.102 139 I CA 0.910 62.241 61.300 0.050 0.000 1.385 139 I CB -0.229 37.796 38.000 0.042 0.000 1.064 139 I HN 0.357 nan 8.210 nan 0.000 0.414 140 A N 0.555 123.398 122.820 0.038 0.000 1.877 140 A HA -0.257 4.063 4.320 -0.000 0.000 0.216 140 A C 1.969 179.583 177.584 0.051 0.000 1.186 140 A CA 2.131 54.194 52.037 0.043 0.000 0.620 140 A CB -0.684 18.328 19.000 0.021 0.000 0.822 140 A HN 0.328 nan 8.150 nan 0.000 0.443 141 D N -0.280 120.142 120.400 0.037 0.000 2.133 141 D HA -0.166 4.474 4.640 -0.000 0.000 0.195 141 D C 1.589 177.914 176.300 0.041 0.000 0.997 141 D CA 1.741 55.759 54.000 0.031 0.000 0.840 141 D CB -0.409 40.403 40.800 0.019 0.000 0.947 141 D HN 0.551 nan 8.370 nan 0.000 0.452 142 D N -0.134 120.303 120.400 0.061 0.000 2.097 142 D HA -0.064 4.576 4.640 -0.000 0.000 0.197 142 D C 2.244 178.640 176.300 0.160 0.000 0.984 142 D CA 0.509 54.558 54.000 0.081 0.000 0.826 142 D CB -0.203 40.666 40.800 0.115 0.000 0.973 142 D HN 0.090 nan 8.370 nan 0.000 0.460 143 L N 0.173 121.521 121.223 0.209 0.000 2.081 143 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 143 L C 2.451 179.443 176.870 0.203 0.000 1.080 143 L CA 1.567 56.574 54.840 0.279 0.000 0.754 143 L CB -0.336 41.812 42.059 0.148 0.000 0.893 143 L HN 0.176 nan 8.230 nan 0.000 0.433 144 E N -0.787 119.479 120.200 0.110 0.000 2.051 144 E HA -0.195 4.155 4.350 -0.000 0.000 0.189 144 E C 2.305 178.927 176.600 0.037 0.000 0.979 144 E CA 1.210 57.651 56.400 0.069 0.000 0.803 144 E CB 0.036 29.763 29.700 0.045 0.000 0.761 144 E HN 0.338 nan 8.360 nan 0.000 0.451 145 S N -0.284 115.421 115.700 0.008 0.000 2.377 145 S HA -0.059 4.411 4.470 -0.000 0.000 0.223 145 S C 2.164 176.707 174.600 -0.095 0.000 1.030 145 S CA 0.770 58.951 58.200 -0.032 0.000 0.970 145 S CB -0.187 62.993 63.200 -0.033 0.000 0.830 145 S HN 0.202 nan 8.310 nan 0.000 0.473 146 R N -1.010 119.377 120.500 -0.188 0.000 2.062 146 R HA 0.052 4.392 4.340 -0.000 0.000 0.229 146 R C 1.436 177.476 176.300 -0.434 0.000 1.128 146 R CA 1.779 57.609 56.100 -0.449 0.000 0.960 146 R CB -0.224 29.550 30.300 -0.876 0.000 0.855 146 R HN 0.579 nan 8.270 nan 0.000 0.432 147 Y N -0.679 119.627 120.300 0.009 0.000 2.444 147 Y HA 0.187 4.737 4.550 0.000 0.000 0.249 147 Y C 0.176 176.080 175.900 0.006 0.000 1.134 147 Y CA -0.332 57.773 58.100 0.008 0.000 1.261 147 Y CB 0.581 39.047 38.460 0.011 0.000 1.143 147 Y HN 0.014 nan 8.280 nan 0.000 0.523 148 Q N -0.492 119.375 119.800 0.111 0.000 2.481 148 Q HA -0.214 4.126 4.340 -0.000 0.000 0.258 148 Q C 0.364 176.414 176.000 0.084 0.000 0.961 148 Q CA 0.831 56.678 55.803 0.073 0.000 1.121 148 Q CB -1.908 26.859 28.738 0.049 0.000 1.503 148 Q HN 0.447 nan 8.270 nan 0.000 0.544 149 A N 0.870 123.760 122.820 0.116 0.000 3.037 149 A HA 0.250 4.570 4.320 -0.000 0.000 0.272 149 A C 1.298 178.919 177.584 0.063 0.000 1.723 149 A CA 0.216 52.301 52.037 0.080 0.000 1.413 149 A CB -0.146 18.901 19.000 0.078 0.000 1.112 149 A HN 0.443 nan 8.150 nan 0.000 0.606 150 K N 0.853 121.282 120.400 0.048 0.000 2.026 150 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 150 K C 1.246 177.871 176.600 0.042 0.000 1.048 150 K CA 1.559 57.871 56.287 0.042 0.000 0.929 150 K CB -0.382 32.136 32.500 0.031 0.000 0.713 150 K HN 0.548 nan 8.250 nan 0.000 0.439 151 I N 1.607 122.196 120.570 0.032 0.000 2.252 151 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 151 I C 2.426 178.575 176.117 0.054 0.000 1.102 151 I CA 0.847 62.166 61.300 0.032 0.000 1.385 151 I CB -0.443 37.558 38.000 0.002 0.000 1.064 151 I HN 0.325 nan 8.210 nan 0.000 0.414 152 C N 0.828 120.147 119.300 0.033 0.000 2.440 152 C HA -0.084 4.376 4.460 -0.000 0.000 0.278 152 C C 3.190 178.256 174.990 0.126 0.000 1.295 152 C CA 0.866 59.920 59.018 0.061 0.000 1.738 152 C CB -1.198 26.552 27.740 0.016 0.000 1.987 152 C HN 0.587 nan 8.230 nan 0.000 0.492 153 A N 0.609 123.484 122.820 0.091 0.000 1.930 153 A HA 0.115 4.435 4.320 -0.000 0.000 0.217 153 A C 2.371 180.000 177.584 0.075 0.000 1.175 153 A CA 1.881 53.966 52.037 0.080 0.000 0.627 153 A CB -0.841 18.198 19.000 0.065 0.000 0.815 153 A HN 0.552 nan 8.150 nan 0.000 0.443 154 A N -1.198 121.671 122.820 0.081 0.000 1.940 154 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 154 A C 2.014 179.654 177.584 0.093 0.000 1.176 154 A CA 1.614 53.692 52.037 0.068 0.000 0.631 154 A CB -0.722 18.317 19.000 0.066 0.000 0.814 154 A HN 0.638 nan 8.150 nan 0.000 0.446 155 F N 0.473 120.409 119.950 -0.024 0.000 2.171 155 F HA -0.144 4.383 4.527 -0.000 0.000 0.300 155 F C 2.217 177.979 175.800 -0.063 0.000 1.090 155 F CA 1.847 59.827 58.000 -0.034 0.000 1.293 155 F CB -0.123 38.865 39.000 -0.020 0.000 1.013 155 F HN 0.038 nan 8.300 nan 0.000 0.486 156 V N 0.874 120.821 119.914 0.054 0.000 2.379 156 V HA -0.235 3.885 4.120 -0.000 0.000 0.245 156 V C 2.406 178.406 176.094 -0.157 0.000 1.044 156 V CA 1.945 64.196 62.300 -0.080 0.000 1.036 156 V CB -0.602 31.223 31.823 0.004 0.000 0.664 156 V HN 0.254 nan 8.190 nan 0.000 0.453 157 R N 0.194 120.641 120.500 -0.087 0.000 2.091 157 R HA -0.235 4.105 4.340 -0.000 0.000 0.238 157 R C 2.322 178.540 176.300 -0.136 0.000 1.136 157 R CA 1.866 57.912 56.100 -0.090 0.000 0.959 157 R CB -0.420 29.856 30.300 -0.041 0.000 0.856 157 R HN 0.662 nan 8.270 nan 0.000 0.437 158 E N 1.097 121.206 120.200 -0.152 0.000 2.051 158 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 158 E C 2.029 178.462 176.600 -0.279 0.000 0.991 158 E CA 1.269 57.559 56.400 -0.183 0.000 0.799 158 E CB -0.061 29.529 29.700 -0.184 0.000 0.748 158 E HN 0.351 nan 8.360 nan 0.000 0.449 159 A N 1.404 123.962 122.820 -0.437 0.000 1.865 159 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 159 A C 2.488 179.627 177.584 -0.742 0.000 1.191 159 A CA 2.172 53.798 52.037 -0.683 0.000 0.623 159 A CB -1.094 17.391 19.000 -0.857 0.000 0.826 159 A HN 0.455 nan 8.150 nan 0.000 0.444 160 A N -1.084 121.433 122.820 -0.506 0.000 1.883 160 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 160 A C 2.324 179.832 177.584 -0.128 0.000 1.186 160 A CA 2.524 54.386 52.037 -0.292 0.000 0.624 160 A CB -1.442 17.461 19.000 -0.162 0.000 0.822 160 A HN 0.459 nan 8.150 nan 0.000 0.444 161 T N 0.345 114.829 114.554 -0.116 0.000 2.684 161 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 161 T C 1.783 176.476 174.700 -0.012 0.000 1.036 161 T CA 1.630 63.700 62.100 -0.050 0.000 1.148 161 T CB -0.382 68.454 68.868 -0.053 0.000 0.863 161 T HN 0.367 nan 8.240 nan 0.000 0.436 162 L N -0.437 120.773 121.223 -0.021 0.000 2.217 162 L HA -0.034 4.306 4.340 -0.000 0.000 0.211 162 L C 2.354 179.329 176.870 0.174 0.000 1.107 162 L CA 0.900 55.772 54.840 0.053 0.000 0.783 162 L CB -0.490 41.591 42.059 0.037 0.000 0.919 162 L HN 0.237 nan 8.230 nan 0.000 0.442 163 Y N -0.623 119.641 120.300 -0.060 0.000 2.352 163 Y HA -0.158 4.392 4.550 -0.000 0.000 0.292 163 Y C 2.464 178.348 175.900 -0.026 0.000 1.136 163 Y CA 0.357 58.425 58.100 -0.054 0.000 1.227 163 Y CB -0.959 37.464 38.460 -0.062 0.000 0.991 163 Y HN -0.074 nan 8.280 nan 0.000 0.545 164 V N -0.035 119.964 119.914 0.141 0.000 2.270 164 V HA -0.279 3.841 4.120 -0.000 0.000 0.245 164 V C 2.365 178.492 176.094 0.055 0.000 1.043 164 V CA 2.160 64.507 62.300 0.078 0.000 1.014 164 V CB -0.571 31.281 31.823 0.047 0.000 0.645 164 V HN 0.335 nan 8.190 nan 0.000 0.447 165 E N 0.274 120.503 120.200 0.048 0.000 2.058 165 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 165 E C 1.956 178.572 176.600 0.027 0.000 0.997 165 E CA 1.128 57.547 56.400 0.032 0.000 0.801 165 E CB 0.066 29.781 29.700 0.025 0.000 0.746 165 E HN 0.377 nan 8.360 nan 0.000 0.450 166 R N 0.639 121.156 120.500 0.029 0.000 2.388 166 R HA 0.088 4.428 4.340 -0.000 0.000 0.247 166 R C -0.131 176.165 176.300 -0.008 0.000 0.931 166 R CA -0.021 56.080 56.100 0.003 0.000 1.082 166 R CB 0.234 30.526 30.300 -0.014 0.000 1.135 166 R HN 0.091 nan 8.270 nan 0.000 0.525 167 K N 1.441 121.853 120.400 0.018 0.000 3.653 167 K HA -0.147 4.173 4.320 -0.000 0.000 0.275 167 K C -0.144 176.481 176.600 0.041 0.000 0.962 167 K CA 0.488 56.802 56.287 0.046 0.000 0.773 167 K CB -0.890 31.646 32.500 0.061 0.000 1.463 167 K HN 0.131 nan 8.250 nan 0.000 0.450 168 K N 0.341 120.688 120.400 -0.087 0.000 2.564 168 K HA 0.294 4.614 4.320 -0.000 0.000 0.205 168 K C 0.783 177.265 176.600 -0.196 0.000 1.053 168 K CA -0.113 55.964 56.287 -0.349 0.000 1.072 168 K CB 0.511 32.540 32.500 -0.784 0.000 0.822 168 K HN 0.251 nan 8.250 nan 0.000 0.497 169 L N 0.848 122.111 121.223 0.066 0.000 2.431 169 L HA 0.320 4.660 4.340 -0.000 0.000 0.260 169 L C 0.841 177.819 176.870 0.180 0.000 1.098 169 L CA -0.803 54.111 54.840 0.125 0.000 0.800 169 L CB 0.645 42.774 42.059 0.117 0.000 1.210 169 L HN -0.031 nan 8.230 nan 0.000 0.465 170 K N 0.696 121.173 120.400 0.129 0.000 2.491 170 K HA 0.039 4.359 4.320 -0.000 0.000 0.279 170 K C 0.813 177.452 176.600 0.064 0.000 1.026 170 K CA 1.079 57.428 56.287 0.103 0.000 1.070 170 K CB -0.015 32.524 32.500 0.066 0.000 0.887 170 K HN 0.818 nan 8.250 nan 0.000 0.481 171 G N 3.783 112.595 108.800 0.019 0.000 2.176 171 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.253 171 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.253 171 G C 0.321 175.187 174.900 -0.056 0.000 0.979 171 G CA 0.310 45.392 45.100 -0.030 0.000 0.641 171 G HN 0.783 nan 8.290 nan 0.000 0.530 172 D N 1.231 121.617 120.400 -0.024 0.000 2.350 172 D HA 0.136 4.776 4.640 -0.000 0.000 0.213 172 D C 1.263 177.412 176.300 -0.251 0.000 1.031 172 D CA 0.794 54.788 54.000 -0.010 0.000 0.861 172 D CB 0.115 41.028 40.800 0.187 0.000 0.926 172 D HN 0.698 nan 8.370 nan 0.000 0.520 173 D N 0.000 119.978 120.400 -0.704 0.000 6.856 173 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 173 D CA 0.000 53.426 54.000 -0.957 0.000 0.868 173 D CB 0.000 39.959 40.800 -1.402 0.000 0.688 173 D HN 0.000 nan 8.370 nan 0.000 0.683