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 1egm_1_M 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 0.000 174.608 174.600 0.013 0.000 1.055 37 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 37 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 38 A N 2.946 125.787 122.820 0.035 0.000 2.520 38 A HA 0.702 5.022 4.320 0.000 0.000 0.235 38 A C 0.455 178.118 177.584 0.133 0.000 1.065 38 A CA 0.281 52.414 52.037 0.160 0.000 0.764 38 A CB 0.102 19.252 19.000 0.249 0.000 1.002 38 A HN 0.915 nan 8.150 nan 0.000 0.502 39 R N 0.349 120.946 120.500 0.161 0.000 2.867 39 R HA 0.487 4.827 4.340 0.000 0.000 0.268 39 R C 0.984 177.362 176.300 0.129 0.000 1.014 39 R CA -0.550 55.621 56.100 0.118 0.000 0.946 39 R CB 1.229 31.592 30.300 0.105 0.000 1.208 39 R HN 0.363 nan 8.270 nan 0.000 0.477 40 V N 0.538 120.501 119.914 0.083 0.000 2.380 40 V HA -0.267 3.853 4.120 0.000 0.000 0.251 40 V C 1.728 177.898 176.094 0.127 0.000 1.063 40 V CA 2.577 64.919 62.300 0.071 0.000 1.055 40 V CB -0.545 31.291 31.823 0.021 0.000 0.657 40 V HN 0.948 nan 8.190 nan 0.000 0.455 41 S N -0.816 114.952 115.700 0.113 0.000 2.507 41 S HA -0.160 4.310 4.470 0.000 0.000 0.235 41 S C 1.389 176.075 174.600 0.143 0.000 0.988 41 S CA 1.180 59.446 58.200 0.111 0.000 0.944 41 S CB -0.341 62.914 63.200 0.091 0.000 0.762 41 S HN 0.622 nan 8.310 nan 0.000 0.526 42 D N -0.166 120.349 120.400 0.191 0.000 2.355 42 D HA 0.139 4.779 4.640 0.000 0.000 0.218 42 D C -0.040 176.386 176.300 0.211 0.000 1.004 42 D CA 0.329 54.467 54.000 0.230 0.000 0.880 42 D CB 0.012 40.941 40.800 0.215 0.000 0.911 42 D HN 0.579 nan 8.370 nan 0.000 0.528 43 Y N 1.328 121.661 120.300 0.055 0.000 2.419 43 Y HA 0.385 4.935 4.550 0.000 0.000 0.328 43 Y C -2.390 173.506 175.900 -0.006 0.000 1.162 43 Y CA -2.519 55.598 58.100 0.029 0.000 1.174 43 Y CB 1.351 39.838 38.460 0.044 0.000 1.228 43 Y HN -0.244 nan 8.280 nan 0.000 0.473 44 P HA 0.148 nan 4.420 nan 0.000 0.275 44 P C 0.500 177.577 177.300 -0.373 0.000 1.227 44 P CA 0.063 62.579 63.100 -0.974 0.000 0.781 44 P CB 0.962 32.164 31.700 -0.831 0.000 0.906 45 L N 1.756 122.840 121.223 -0.231 0.000 2.131 45 L HA -0.225 4.115 4.340 0.000 0.000 0.210 45 L C 2.327 179.106 176.870 -0.152 0.000 1.092 45 L CA 1.846 56.623 54.840 -0.104 0.000 0.759 45 L CB -0.911 41.160 42.059 0.020 0.000 0.903 45 L HN 0.437 nan 8.230 nan 0.000 0.435 46 A N 0.471 123.190 122.820 -0.167 0.000 1.940 46 A HA -0.237 4.083 4.320 0.000 0.000 0.219 46 A C 1.968 179.459 177.584 -0.154 0.000 1.176 46 A CA 2.356 54.311 52.037 -0.137 0.000 0.631 46 A CB -0.600 18.320 19.000 -0.133 0.000 0.814 46 A HN 0.510 nan 8.150 nan 0.000 0.446 47 N N -1.056 117.528 118.700 -0.193 0.000 2.305 47 N HA -0.009 4.731 4.740 0.000 0.000 0.179 47 N C 1.700 177.066 175.510 -0.240 0.000 1.019 47 N CA 0.881 53.821 53.050 -0.184 0.000 0.869 47 N CB 0.052 38.436 38.487 -0.171 0.000 1.000 47 N HN 0.205 nan 8.380 nan 0.000 0.431 48 K N -0.045 120.169 120.400 -0.309 0.000 2.098 48 K HA 0.104 4.424 4.320 0.000 0.000 0.203 48 K C 0.032 176.135 176.600 -0.829 0.000 1.051 48 K CA 1.022 56.992 56.287 -0.528 0.000 0.957 48 K CB 0.172 32.371 32.500 -0.501 0.000 0.738 48 K HN 0.384 nan 8.250 nan 0.000 0.447 49 H N -0.344 118.446 119.070 -0.465 0.000 2.695 49 H HA 0.184 4.740 4.556 -0.000 0.000 0.222 49 H C -2.167 172.913 175.328 -0.415 0.000 1.412 49 H CA -1.330 54.296 56.048 -0.702 0.000 1.347 49 H CB 1.262 29.985 29.762 -1.732 0.000 1.858 49 H HN -0.041 nan 8.280 nan 0.000 0.519 50 P HA -0.132 nan 4.420 nan 0.000 0.225 50 P C 1.500 178.832 177.300 0.053 0.000 1.148 50 P CA 0.979 64.057 63.100 -0.036 0.000 0.779 50 P CB 0.390 32.065 31.700 -0.042 0.000 0.780 51 E N -1.657 118.591 120.200 0.079 0.000 2.427 51 E HA -0.124 4.226 4.350 0.000 0.000 0.196 51 E C 1.065 177.869 176.600 0.340 0.000 1.028 51 E CA 0.627 57.135 56.400 0.180 0.000 0.864 51 E CB -0.952 28.856 29.700 0.180 0.000 0.813 51 E HN 0.304 nan 8.360 nan 0.000 0.514 52 W N 1.924 123.259 121.300 0.058 0.000 2.699 52 W HA 0.110 4.770 4.660 0.000 0.000 0.249 52 W C 0.713 177.244 176.519 0.021 0.000 1.280 52 W CA -0.412 56.951 57.345 0.029 0.000 1.345 52 W CB -0.481 28.987 29.460 0.013 0.000 1.128 52 W HN -0.216 nan 8.180 nan 0.000 0.642 53 V N 0.881 120.933 119.914 0.231 0.000 2.834 53 V HA 0.478 4.598 4.120 0.000 0.000 0.313 53 V C 0.349 176.515 176.094 0.120 0.000 1.060 53 V CA -0.806 61.577 62.300 0.137 0.000 0.989 53 V CB 1.929 33.803 31.823 0.084 0.000 1.041 53 V HN -0.196 nan 8.190 nan 0.000 0.459 54 K N 0.253 120.712 120.400 0.098 0.000 2.160 54 K HA 0.667 4.987 4.320 0.000 0.000 0.251 54 K C -1.085 175.584 176.600 0.115 0.000 0.760 54 K CA -0.533 55.826 56.287 0.120 0.000 0.613 54 K CB 2.084 34.642 32.500 0.096 0.000 1.455 54 K HN 0.824 nan 8.250 nan 0.000 0.378 55 T N -1.936 112.697 114.554 0.132 0.000 2.647 55 T HA 0.428 4.778 4.350 0.000 0.000 0.295 55 T C 0.461 175.213 174.700 0.088 0.000 1.126 55 T CA -0.328 61.845 62.100 0.123 0.000 1.040 55 T CB 1.055 70.098 68.868 0.291 0.000 1.472 55 T HN 0.511 nan 8.240 nan 0.000 0.500 56 A N 0.437 123.302 122.820 0.075 0.000 2.216 56 A HA 0.179 4.499 4.320 0.000 0.000 0.214 56 A C 1.704 179.324 177.584 0.059 0.000 1.160 56 A CA 1.578 53.646 52.037 0.052 0.000 0.725 56 A CB -1.147 17.875 19.000 0.037 0.000 0.784 56 A HN 1.092 nan 8.150 nan 0.000 0.472 57 T N -2.869 111.733 114.554 0.081 0.000 3.209 57 T HA 0.187 4.537 4.350 0.000 0.000 0.295 57 T C 0.044 174.776 174.700 0.054 0.000 0.977 57 T CA 0.236 62.371 62.100 0.058 0.000 0.922 57 T CB -0.929 67.968 68.868 0.049 0.000 1.152 57 T HN 0.938 nan 8.240 nan 0.000 0.527 58 N N 2.088 120.835 118.700 0.078 0.000 3.541 58 N HA -0.242 4.498 4.740 0.000 0.000 0.292 58 N C -0.430 175.107 175.510 0.044 0.000 1.964 58 N CA 1.168 54.259 53.050 0.068 0.000 2.344 58 N CB 0.038 38.550 38.487 0.042 0.000 0.672 58 N HN 0.643 nan 8.380 nan 0.000 0.620 59 K N 1.659 122.094 120.400 0.058 0.000 2.832 59 K HA 0.435 4.755 4.320 0.000 0.000 0.279 59 K C -0.269 176.351 176.600 0.033 0.000 2.110 59 K CA 0.370 56.651 56.287 -0.010 0.000 1.163 59 K CB 0.224 32.627 32.500 -0.162 0.000 2.731 59 K HN 0.673 nan 8.250 nan 0.000 0.582 60 T N 0.325 114.923 114.554 0.072 0.000 2.820 60 T HA 0.209 4.559 4.350 0.000 0.000 0.326 60 T C 0.562 175.411 174.700 0.249 0.000 1.856 60 T CA -0.687 61.494 62.100 0.135 0.000 1.023 60 T CB 0.779 69.688 68.868 0.069 0.000 1.810 60 T HN 0.246 nan 8.240 nan 0.000 0.514 61 L N 0.911 122.283 121.223 0.248 0.000 2.191 61 L HA -0.122 4.218 4.340 0.000 0.000 0.212 61 L C 2.173 179.187 176.870 0.240 0.000 1.103 61 L CA 1.491 56.508 54.840 0.296 0.000 0.769 61 L CB -0.560 41.571 42.059 0.120 0.000 0.908 61 L HN 0.724 nan 8.230 nan 0.000 0.438 62 D N 0.308 120.777 120.400 0.115 0.000 2.104 62 D HA -0.221 4.419 4.640 0.000 0.000 0.194 62 D C 1.447 177.761 176.300 0.024 0.000 0.994 62 D CA 1.482 55.514 54.000 0.054 0.000 0.830 62 D CB -0.425 40.386 40.800 0.019 0.000 0.959 62 D HN 0.348 nan 8.370 nan 0.000 0.452 63 D N 0.041 120.406 120.400 -0.058 0.000 2.309 63 D HA -0.095 4.545 4.640 0.000 0.000 0.212 63 D C 0.285 176.388 176.300 -0.329 0.000 0.968 63 D CA 0.372 54.234 54.000 -0.229 0.000 0.882 63 D CB -0.441 40.128 40.800 -0.386 0.000 0.918 63 D HN 0.251 nan 8.370 nan 0.000 0.503 64 F N 0.918 120.865 119.950 -0.006 0.000 2.567 64 F HA 0.206 4.733 4.527 0.000 0.000 0.352 64 F C 1.104 176.899 175.800 -0.008 0.000 1.229 64 F CA -0.407 57.589 58.000 -0.007 0.000 1.228 64 F CB 0.016 39.011 39.000 -0.008 0.000 1.568 64 F HN -0.303 nan 8.300 nan 0.000 0.634 65 T N -0.896 113.698 114.554 0.067 0.000 2.908 65 T HA 0.450 4.800 4.350 0.000 0.000 0.290 65 T C 0.845 175.565 174.700 0.033 0.000 1.034 65 T CA -0.782 61.343 62.100 0.042 0.000 1.010 65 T CB 1.564 70.436 68.868 0.008 0.000 1.068 65 T HN 0.401 nan 8.240 nan 0.000 0.481 66 L N 0.943 122.183 121.223 0.029 0.000 2.141 66 L HA 0.019 4.359 4.340 0.000 0.000 0.209 66 L C 2.950 179.827 176.870 0.011 0.000 1.094 66 L CA 1.549 56.403 54.840 0.023 0.000 0.763 66 L CB -0.393 41.677 42.059 0.018 0.000 0.908 66 L HN 0.945 nan 8.230 nan 0.000 0.437 67 E N 0.386 120.588 120.200 0.003 0.000 2.048 67 E HA -0.305 4.045 4.350 0.000 0.000 0.202 67 E C 1.732 178.325 176.600 -0.011 0.000 1.021 67 E CA 2.123 58.520 56.400 -0.005 0.000 0.825 67 E CB -0.000 29.694 29.700 -0.010 0.000 0.756 67 E HN 0.492 nan 8.360 nan 0.000 0.454 68 N N -0.218 118.469 118.700 -0.022 0.000 2.289 68 N HA -0.122 4.618 4.740 0.000 0.000 0.184 68 N C 1.687 177.186 175.510 -0.018 0.000 1.016 68 N CA 1.126 54.154 53.050 -0.037 0.000 0.872 68 N CB -0.055 38.385 38.487 -0.079 0.000 0.973 68 N HN 0.081 nan 8.380 nan 0.000 0.433 69 V N 0.709 120.625 119.914 0.003 0.000 2.379 69 V HA -0.125 3.995 4.120 0.000 0.000 0.245 69 V C 2.096 178.197 176.094 0.012 0.000 1.044 69 V CA 1.159 63.470 62.300 0.019 0.000 1.036 69 V CB -0.675 31.169 31.823 0.036 0.000 0.664 69 V HN 0.213 nan 8.190 nan 0.000 0.453 70 L N 1.343 122.570 121.223 0.007 0.000 2.027 70 L HA -0.117 4.223 4.340 0.000 0.000 0.206 70 L C 2.629 179.499 176.870 0.000 0.000 1.074 70 L CA 1.906 56.748 54.840 0.004 0.000 0.745 70 L CB -1.026 41.035 42.059 0.003 0.000 0.898 70 L HN 0.501 nan 8.230 nan 0.000 0.433 71 S N -0.871 114.827 115.700 -0.004 0.000 2.555 71 S HA -0.111 4.359 4.470 0.000 0.000 0.230 71 S C 0.882 175.477 174.600 -0.009 0.000 0.978 71 S CA 0.258 58.453 58.200 -0.008 0.000 0.934 71 S CB -0.610 62.582 63.200 -0.014 0.000 0.766 71 S HN 0.548 nan 8.310 nan 0.000 0.533 72 N N 1.253 119.949 118.700 -0.006 0.000 2.721 72 N HA -0.159 4.581 4.740 0.000 0.000 0.249 72 N C 0.173 175.673 175.510 -0.016 0.000 1.072 72 N CA 1.144 54.191 53.050 -0.005 0.000 0.710 72 N CB -1.180 37.308 38.487 0.001 0.000 0.993 72 N HN 0.668 nan 8.380 nan 0.000 0.547 73 K N -0.216 120.166 120.400 -0.029 0.000 2.439 73 K HA 0.101 4.421 4.320 0.000 0.000 0.197 73 K C 0.543 177.100 176.600 -0.072 0.000 1.041 73 K CA 0.672 56.930 56.287 -0.049 0.000 0.970 73 K CB 0.656 33.120 32.500 -0.059 0.000 0.773 73 K HN 0.019 nan 8.250 nan 0.000 0.479 74 V N 1.458 121.337 119.914 -0.058 0.000 2.525 74 V HA 0.186 4.306 4.120 0.000 0.000 0.299 74 V C -0.171 175.938 176.094 0.025 0.000 1.034 74 V CA -0.668 61.601 62.300 -0.052 0.000 0.863 74 V CB 1.841 33.605 31.823 -0.099 0.000 0.999 74 V HN 0.302 nan 8.190 nan 0.000 0.423 75 T N 1.785 116.372 114.554 0.055 0.000 2.742 75 T HA 0.718 5.068 4.350 0.000 0.000 0.282 75 T C 1.179 175.932 174.700 0.087 0.000 1.025 75 T CA 0.122 62.259 62.100 0.061 0.000 1.020 75 T CB 1.865 70.755 68.868 0.036 0.000 1.317 75 T HN 0.676 nan 8.240 nan 0.000 0.538 76 A N -0.022 122.833 122.820 0.059 0.000 1.940 76 A HA -0.060 4.260 4.320 0.000 0.000 0.219 76 A C 2.208 179.825 177.584 0.054 0.000 1.176 76 A CA 1.307 53.374 52.037 0.051 0.000 0.631 76 A CB -1.107 17.910 19.000 0.029 0.000 0.814 76 A HN 0.750 nan 8.150 nan 0.000 0.446 77 Q N -0.128 119.703 119.800 0.051 0.000 2.500 77 Q HA -0.136 4.204 4.340 0.000 0.000 0.213 77 Q C 0.244 176.291 176.000 0.079 0.000 0.974 77 Q CA 1.278 57.111 55.803 0.050 0.000 0.918 77 Q CB -0.232 28.529 28.738 0.038 0.000 0.980 77 Q HN 0.766 nan 8.270 nan 0.000 0.505 78 D N -1.140 119.335 120.400 0.126 0.000 2.339 78 D HA 0.038 4.678 4.640 0.000 0.000 0.217 78 D C 0.363 176.865 176.300 0.336 0.000 1.050 78 D CA 0.335 54.468 54.000 0.221 0.000 0.856 78 D CB 0.280 41.205 40.800 0.207 0.000 0.922 78 D HN 0.113 nan 8.370 nan 0.000 0.518 79 M N 0.316 120.007 119.600 0.152 0.000 3.004 79 M HA 0.274 4.754 4.480 0.000 0.000 0.365 79 M C -0.559 175.702 176.300 -0.065 0.000 1.317 79 M CA -0.254 55.031 55.300 -0.024 0.000 0.821 79 M CB 0.792 33.376 32.600 -0.028 0.000 1.387 79 M HN -0.308 nan 8.290 nan 0.000 0.501 80 R N 0.651 121.134 120.500 -0.028 0.000 2.514 80 R HA 0.579 4.919 4.340 0.000 0.000 0.301 80 R C -0.417 175.853 176.300 -0.051 0.000 0.962 80 R CA -0.786 55.289 56.100 -0.041 0.000 0.882 80 R CB 2.439 32.728 30.300 -0.018 0.000 1.143 80 R HN 0.301 nan 8.270 nan 0.000 0.452 81 I N 2.311 122.838 120.570 -0.070 0.000 2.872 81 I HA -0.049 4.121 4.170 0.000 0.000 0.291 81 I C 0.435 176.525 176.117 -0.046 0.000 1.216 81 I CA 0.592 61.849 61.300 -0.071 0.000 1.424 81 I CB 0.803 38.748 38.000 -0.092 0.000 1.351 81 I HN 0.744 nan 8.210 nan 0.000 0.592 82 T N 4.518 119.052 114.554 -0.033 0.000 2.927 82 T HA 0.432 4.782 4.350 0.000 0.000 0.281 82 T C -1.707 172.977 174.700 -0.026 0.000 0.998 82 T CA -1.568 60.521 62.100 -0.018 0.000 1.019 82 T CB 1.355 70.223 68.868 -0.000 0.000 1.061 82 T HN 0.453 nan 8.240 nan 0.000 0.518 83 P HA -0.101 nan 4.420 nan 0.000 0.215 83 P C 1.047 178.338 177.300 -0.014 0.000 1.153 83 P CA 1.225 64.316 63.100 -0.016 0.000 0.853 83 P CB 0.147 31.843 31.700 -0.006 0.000 0.788 84 E N -0.433 119.760 120.200 -0.012 0.000 2.085 84 E HA -0.125 4.225 4.350 0.000 0.000 0.194 84 E C 2.212 178.807 176.600 -0.008 0.000 0.994 84 E CA 1.741 58.132 56.400 -0.014 0.000 0.801 84 E CB -1.468 28.223 29.700 -0.015 0.000 0.743 84 E HN 0.215 nan 8.360 nan 0.000 0.453 85 T N 0.428 114.978 114.554 -0.006 0.000 2.821 85 T HA -0.054 4.296 4.350 0.000 0.000 0.267 85 T C 1.729 176.411 174.700 -0.031 0.000 1.046 85 T CA 0.754 62.853 62.100 -0.001 0.000 1.139 85 T CB -0.161 68.698 68.868 -0.015 0.000 0.871 85 T HN 0.057 nan 8.240 nan 0.000 0.454 86 L N 0.063 121.251 121.223 -0.059 0.000 2.217 86 L HA 0.070 4.410 4.340 0.000 0.000 0.211 86 L C 2.700 179.561 176.870 -0.014 0.000 1.107 86 L CA 0.977 55.756 54.840 -0.101 0.000 0.783 86 L CB -0.213 41.786 42.059 -0.100 0.000 0.919 86 L HN 0.097 nan 8.230 nan 0.000 0.442 87 R N -0.502 120.003 120.500 0.008 0.000 2.119 87 R HA -0.036 4.304 4.340 0.000 0.000 0.222 87 R C 2.194 178.523 176.300 0.048 0.000 1.088 87 R CA 0.810 56.931 56.100 0.034 0.000 0.984 87 R CB -0.129 30.177 30.300 0.010 0.000 0.884 87 R HN 0.272 nan 8.270 nan 0.000 0.447 88 L N 0.504 121.752 121.223 0.042 0.000 2.046 88 L HA -0.204 4.136 4.340 0.000 0.000 0.208 88 L C 2.372 179.316 176.870 0.122 0.000 1.077 88 L CA 1.176 56.064 54.840 0.080 0.000 0.747 88 L CB -0.342 41.791 42.059 0.122 0.000 0.896 88 L HN 0.161 nan 8.230 nan 0.000 0.432 89 Q N -0.312 119.547 119.800 0.098 0.000 2.224 89 Q HA -0.099 4.241 4.340 0.000 0.000 0.203 89 Q C 2.388 178.581 176.000 0.321 0.000 0.970 89 Q CA 1.431 57.317 55.803 0.138 0.000 0.865 89 Q CB -0.272 28.403 28.738 -0.104 0.000 0.922 89 Q HN 0.547 nan 8.270 nan 0.000 0.445 90 A N 0.695 123.696 122.820 0.302 0.000 1.898 90 A HA -0.154 4.166 4.320 0.000 0.000 0.216 90 A C 2.351 180.020 177.584 0.142 0.000 1.181 90 A CA 1.838 54.052 52.037 0.295 0.000 0.620 90 A CB -0.630 18.492 19.000 0.204 0.000 0.819 90 A HN 0.362 nan 8.150 nan 0.000 0.442 91 S N -0.400 115.365 115.700 0.108 0.000 2.382 91 S HA -0.103 4.367 4.470 0.000 0.000 0.228 91 S C 1.896 176.540 174.600 0.072 0.000 1.027 91 S CA 1.365 59.607 58.200 0.069 0.000 0.991 91 S CB -0.553 62.679 63.200 0.054 0.000 0.823 91 S HN 0.470 nan 8.310 nan 0.000 0.469 92 I N 1.581 122.213 120.570 0.103 0.000 2.252 92 I HA -0.103 4.067 4.170 0.000 0.000 0.245 92 I C 2.874 179.006 176.117 0.026 0.000 1.102 92 I CA 0.997 62.342 61.300 0.075 0.000 1.385 92 I CB -0.558 37.504 38.000 0.103 0.000 1.064 92 I HN 0.400 nan 8.210 nan 0.000 0.414 93 A N 0.815 123.670 122.820 0.058 0.000 1.883 93 A HA -0.281 4.039 4.320 0.000 0.000 0.217 93 A C 2.387 179.949 177.584 -0.036 0.000 1.186 93 A CA 2.013 54.045 52.037 -0.009 0.000 0.624 93 A CB -0.579 18.390 19.000 -0.051 0.000 0.822 93 A HN 0.335 nan 8.150 nan 0.000 0.444 94 K N -0.597 119.795 120.400 -0.014 0.000 2.020 94 K HA -0.269 4.051 4.320 0.000 0.000 0.212 94 K C 1.799 178.391 176.600 -0.014 0.000 1.050 94 K CA 2.017 58.293 56.287 -0.018 0.000 0.929 94 K CB -0.334 32.164 32.500 -0.003 0.000 0.714 94 K HN 0.395 nan 8.250 nan 0.000 0.443 95 D N -0.225 120.175 120.400 0.000 0.000 2.182 95 D HA -0.125 4.515 4.640 0.000 0.000 0.201 95 D C 1.086 177.377 176.300 -0.014 0.000 0.986 95 D CA 1.249 55.250 54.000 0.002 0.000 0.847 95 D CB -0.027 40.785 40.800 0.019 0.000 0.942 95 D HN 0.360 nan 8.370 nan 0.000 0.467 96 A N -1.033 121.768 122.820 -0.032 0.000 2.291 96 A HA 0.469 4.789 4.320 0.000 0.000 0.220 96 A C 1.643 179.201 177.584 -0.043 0.000 1.262 96 A CA 0.771 52.780 52.037 -0.047 0.000 0.867 96 A CB -0.750 18.202 19.000 -0.080 0.000 0.888 96 A HN 0.368 nan 8.150 nan 0.000 0.487 97 G N -0.174 108.606 108.800 -0.035 0.000 2.160 97 G HA2 -0.280 3.680 3.960 0.000 0.000 0.251 97 G HA3 -0.280 3.680 3.960 0.000 0.000 0.251 97 G C 0.207 175.079 174.900 -0.046 0.000 1.008 97 G CA 0.354 45.434 45.100 -0.034 0.000 0.724 97 G HN 0.643 nan 8.290 nan 0.000 0.514 98 R N 0.122 120.585 120.500 -0.062 0.000 2.505 98 R HA 0.338 4.678 4.340 0.000 0.000 0.284 98 R C 0.079 176.319 176.300 -0.101 0.000 1.324 98 R CA -0.675 55.374 56.100 -0.085 0.000 1.432 98 R CB 0.687 30.921 30.300 -0.110 0.000 1.107 98 R HN 0.030 nan 8.270 nan 0.000 0.587 99 D N 1.374 121.728 120.400 -0.076 0.000 2.144 99 D HA -0.111 4.529 4.640 0.000 0.000 0.200 99 D C 1.558 177.803 176.300 -0.092 0.000 0.978 99 D CA 1.272 55.230 54.000 -0.070 0.000 0.833 99 D CB 0.397 41.171 40.800 -0.044 0.000 0.961 99 D HN 0.124 nan 8.370 nan 0.000 0.470 100 R N 0.241 120.683 120.500 -0.096 0.000 2.075 100 R HA -0.001 4.339 4.340 0.000 0.000 0.232 100 R C 2.114 178.304 176.300 -0.182 0.000 1.126 100 R CA 0.254 56.291 56.100 -0.104 0.000 0.963 100 R CB -1.072 29.181 30.300 -0.078 0.000 0.858 100 R HN 0.196 nan 8.270 nan 0.000 0.435 101 L N 0.367 121.441 121.223 -0.249 0.000 2.079 101 L HA -0.075 4.265 4.340 0.000 0.000 0.210 101 L C 1.935 178.422 176.870 -0.638 0.000 1.081 101 L CA 2.135 56.693 54.840 -0.470 0.000 0.752 101 L CB -0.837 40.939 42.059 -0.471 0.000 0.896 101 L HN 0.193 nan 8.230 nan 0.000 0.433 102 A N -0.419 122.186 122.820 -0.359 0.000 1.902 102 A HA -0.267 4.053 4.320 0.000 0.000 0.217 102 A C 2.429 179.935 177.584 -0.130 0.000 1.181 102 A CA 2.116 54.029 52.037 -0.206 0.000 0.623 102 A CB -0.761 18.189 19.000 -0.082 0.000 0.818 102 A HN 0.646 nan 8.150 nan 0.000 0.443 103 M N -0.146 119.377 119.600 -0.128 0.000 2.117 103 M HA -0.205 4.275 4.480 0.000 0.000 0.262 103 M C 1.972 178.215 176.300 -0.095 0.000 1.065 103 M CA 2.511 57.762 55.300 -0.082 0.000 1.114 103 M CB -0.501 32.059 32.600 -0.066 0.000 1.361 103 M HN 0.485 nan 8.290 nan 0.000 0.408 104 N N 0.885 119.490 118.700 -0.157 0.000 2.018 104 N HA -0.213 4.527 4.740 0.000 0.000 0.196 104 N C 1.407 176.937 175.510 0.033 0.000 1.043 104 N CA 2.239 55.209 53.050 -0.133 0.000 0.856 104 N CB -0.660 37.692 38.487 -0.225 0.000 1.042 104 N HN 0.388 nan 8.380 nan 0.000 0.423 105 F N 1.475 121.393 119.950 -0.053 0.000 2.216 105 F HA -0.011 4.516 4.527 0.000 0.000 0.300 105 F C 2.408 178.180 175.800 -0.045 0.000 1.085 105 F CA 0.723 58.697 58.000 -0.043 0.000 1.326 105 F CB -0.815 38.170 39.000 -0.025 0.000 1.027 105 F HN 0.190 nan 8.300 nan 0.000 0.497 106 E N 0.216 120.488 120.200 0.121 0.000 2.106 106 E HA -0.143 4.207 4.350 0.000 0.000 0.192 106 E C 2.327 178.937 176.600 0.016 0.000 0.984 106 E CA 0.641 57.075 56.400 0.055 0.000 0.806 106 E CB -0.324 29.391 29.700 0.025 0.000 0.750 106 E HN 0.445 nan 8.360 nan 0.000 0.458 107 R N 0.811 121.299 120.500 -0.019 0.000 2.081 107 R HA -0.064 4.276 4.340 0.000 0.000 0.235 107 R C 2.441 178.716 176.300 -0.041 0.000 1.131 107 R CA 1.143 57.204 56.100 -0.065 0.000 0.960 107 R CB -0.420 29.781 30.300 -0.164 0.000 0.856 107 R HN 0.091 nan 8.270 nan 0.000 0.436 108 A N 1.738 124.558 122.820 -0.001 0.000 1.873 108 A HA -0.209 4.111 4.320 0.000 0.000 0.218 108 A C 2.465 180.039 177.584 -0.017 0.000 1.193 108 A CA 1.965 54.001 52.037 -0.001 0.000 0.629 108 A CB -0.934 18.092 19.000 0.044 0.000 0.826 108 A HN 0.407 nan 8.150 nan 0.000 0.447 109 A N -0.434 122.386 122.820 0.000 0.000 1.927 109 A HA -0.260 4.060 4.320 0.000 0.000 0.220 109 A C 1.939 179.515 177.584 -0.013 0.000 1.185 109 A CA 1.989 54.021 52.037 -0.008 0.000 0.639 109 A CB -0.621 18.384 19.000 0.008 0.000 0.820 109 A HN 0.700 nan 8.150 nan 0.000 0.451 110 E N -0.345 119.848 120.200 -0.012 0.000 2.047 110 E HA -0.084 4.266 4.350 0.000 0.000 0.191 110 E C 1.850 178.428 176.600 -0.037 0.000 0.987 110 E CA 0.998 57.393 56.400 -0.009 0.000 0.799 110 E CB -0.291 29.407 29.700 -0.002 0.000 0.752 110 E HN 0.622 nan 8.360 nan 0.000 0.449 111 L N 1.487 122.675 121.223 -0.059 0.000 2.450 111 L HA -0.138 4.202 4.340 0.000 0.000 0.224 111 L C 2.642 179.450 176.870 -0.105 0.000 1.149 111 L CA 1.220 56.002 54.840 -0.097 0.000 0.816 111 L CB -0.928 41.081 42.059 -0.084 0.000 0.932 111 L HN 0.337 nan 8.230 nan 0.000 0.449 112 T N -3.113 111.399 114.554 -0.070 0.000 2.929 112 T HA -0.133 4.217 4.350 0.000 0.000 0.271 112 T C 1.801 176.457 174.700 -0.072 0.000 1.085 112 T CA 0.961 63.023 62.100 -0.063 0.000 1.125 112 T CB -0.178 68.666 68.868 -0.039 0.000 0.874 112 T HN 0.352 nan 8.240 nan 0.000 0.494 113 A N 0.864 123.634 122.820 -0.082 0.000 2.123 113 A HA 0.443 4.763 4.320 0.000 0.000 0.214 113 A C 1.116 178.534 177.584 -0.278 0.000 1.152 113 A CA -0.008 51.994 52.037 -0.058 0.000 0.728 113 A CB -0.238 18.805 19.000 0.071 0.000 0.814 113 A HN 0.442 nan 8.150 nan 0.000 0.464 114 V N 2.140 121.771 119.914 -0.472 0.000 2.498 114 V HA 0.232 4.352 4.120 0.000 0.000 0.279 114 V C -2.299 173.607 176.094 -0.314 0.000 1.048 114 V CA -1.668 60.193 62.300 -0.731 0.000 0.967 114 V CB 0.848 32.308 31.823 -0.604 0.000 0.988 114 V HN 0.213 nan 8.190 nan 0.000 0.473 115 P HA 0.143 nan 4.420 nan 0.000 0.269 115 P C 0.376 177.642 177.300 -0.056 0.000 1.215 115 P CA -0.215 62.845 63.100 -0.066 0.000 0.780 115 P CB 0.642 32.348 31.700 0.010 0.000 0.898 116 D N 0.937 121.319 120.400 -0.030 0.000 2.133 116 D HA -0.197 4.443 4.640 0.000 0.000 0.192 116 D C 1.220 177.518 176.300 -0.003 0.000 1.001 116 D CA 1.618 55.607 54.000 -0.019 0.000 0.844 116 D CB -0.350 40.444 40.800 -0.009 0.000 0.944 116 D HN 0.531 nan 8.370 nan 0.000 0.447 117 D N -0.228 120.178 120.400 0.010 0.000 2.234 117 D HA -0.116 4.524 4.640 0.000 0.000 0.205 117 D C 2.018 178.336 176.300 0.030 0.000 0.962 117 D CA 0.343 54.358 54.000 0.024 0.000 0.855 117 D CB -0.151 40.666 40.800 0.028 0.000 0.951 117 D HN 0.060 nan 8.370 nan 0.000 0.500 118 R N 1.004 121.516 120.500 0.020 0.000 2.090 118 R HA -0.035 4.305 4.340 0.000 0.000 0.228 118 R C 2.225 178.534 176.300 0.014 0.000 1.110 118 R CA 0.501 56.616 56.100 0.025 0.000 0.973 118 R CB -0.687 29.629 30.300 0.027 0.000 0.869 118 R HN 0.046 nan 8.270 nan 0.000 0.440 119 I N 0.842 121.404 120.570 -0.014 0.000 2.151 119 I HA -0.304 3.866 4.170 0.000 0.000 0.243 119 I C 2.128 178.289 176.117 0.074 0.000 1.080 119 I CA 1.486 62.789 61.300 0.005 0.000 1.339 119 I CB -1.033 36.954 38.000 -0.022 0.000 1.039 119 I HN 0.225 nan 8.210 nan 0.000 0.409 120 L N -0.014 121.255 121.223 0.076 0.000 2.093 120 L HA -0.186 4.154 4.340 0.000 0.000 0.208 120 L C 2.472 179.417 176.870 0.125 0.000 1.085 120 L CA 1.145 56.063 54.840 0.131 0.000 0.755 120 L CB -0.519 41.596 42.059 0.094 0.000 0.904 120 L HN 0.241 nan 8.230 nan 0.000 0.435 121 E N 0.337 120.584 120.200 0.079 0.000 2.051 121 E HA -0.219 4.131 4.350 0.000 0.000 0.192 121 E C 2.276 178.913 176.600 0.061 0.000 0.991 121 E CA 1.290 57.726 56.400 0.060 0.000 0.799 121 E CB -0.056 29.675 29.700 0.052 0.000 0.748 121 E HN 0.447 nan 8.360 nan 0.000 0.449 122 I N 0.178 120.796 120.570 0.080 0.000 2.252 122 I HA -0.253 3.917 4.170 0.000 0.000 0.245 122 I C 2.355 178.544 176.117 0.121 0.000 1.102 122 I CA 0.838 62.190 61.300 0.086 0.000 1.385 122 I CB -0.247 37.803 38.000 0.084 0.000 1.064 122 I HN 0.191 nan 8.210 nan 0.000 0.414 123 Y N 2.490 122.813 120.300 0.039 0.000 2.128 123 Y HA -0.285 4.265 4.550 -0.000 0.000 0.284 123 Y C 2.374 178.306 175.900 0.053 0.000 1.154 123 Y CA 1.642 59.771 58.100 0.048 0.000 1.149 123 Y CB -0.661 37.819 38.460 0.034 0.000 0.976 123 Y HN 0.174 nan 8.280 nan 0.000 0.505 124 N N 0.591 119.148 118.700 -0.239 0.000 2.205 124 N HA -0.172 4.568 4.740 0.000 0.000 0.186 124 N C 1.950 177.353 175.510 -0.178 0.000 1.015 124 N CA 1.384 54.250 53.050 -0.306 0.000 0.862 124 N CB -0.563 37.862 38.487 -0.103 0.000 0.986 124 N HN 0.546 nan 8.380 nan 0.000 0.429 125 A N 0.786 123.564 122.820 -0.071 0.000 2.015 125 A HA -0.009 4.311 4.320 0.000 0.000 0.219 125 A C 2.145 179.740 177.584 0.017 0.000 1.163 125 A CA 0.752 52.782 52.037 -0.013 0.000 0.646 125 A CB -0.399 18.611 19.000 0.017 0.000 0.806 125 A HN 0.213 nan 8.150 nan 0.000 0.448 126 L N -0.701 120.524 121.223 0.004 0.000 2.591 126 L HA 0.086 4.426 4.340 0.000 0.000 0.228 126 L C 0.853 177.776 176.870 0.088 0.000 1.133 126 L CA -0.200 54.711 54.840 0.118 0.000 0.880 126 L CB -0.094 42.046 42.059 0.134 0.000 1.033 126 L HN 0.272 nan 8.230 nan 0.000 0.450 127 R N 0.453 120.891 120.500 -0.104 0.000 2.615 127 R HA 0.251 4.591 4.340 0.000 0.000 0.270 127 R C -2.256 173.926 176.300 -0.196 0.000 1.081 127 R CA -1.928 54.067 56.100 -0.174 0.000 1.154 127 R CB -0.304 29.843 30.300 -0.255 0.000 1.063 127 R HN -0.194 nan 8.270 nan 0.000 0.519 128 P HA -0.061 nan 4.420 nan 0.000 0.265 128 P C -0.972 176.086 177.300 -0.402 0.000 1.193 128 P CA 0.311 63.046 63.100 -0.609 0.000 0.765 128 P CB 0.145 31.400 31.700 -0.743 0.000 0.823 129 Y N 0.238 120.484 120.300 -0.090 0.000 4.604 129 Y HA -0.258 4.292 4.550 -0.000 0.000 0.230 129 Y C 1.484 177.370 175.900 -0.024 0.000 1.066 129 Y CA 0.495 58.567 58.100 -0.047 0.000 1.990 129 Y CB -2.148 36.284 38.460 -0.047 0.000 1.619 129 Y HN 0.436 nan 8.280 nan 0.000 0.649 130 R N -0.349 120.187 120.500 0.060 0.000 2.189 130 R HA 0.294 4.634 4.340 0.000 0.000 0.203 130 R C 0.566 176.899 176.300 0.055 0.000 1.012 130 R CA 0.842 56.970 56.100 0.047 0.000 1.015 130 R CB 0.350 30.650 30.300 0.001 0.000 0.938 130 R HN 0.264 nan 8.270 nan 0.000 0.472 131 S N -0.212 115.531 115.700 0.072 0.000 2.632 131 S HA 0.382 4.852 4.470 0.000 0.000 0.289 131 S C -0.245 174.400 174.600 0.075 0.000 1.115 131 S CA -0.789 57.451 58.200 0.066 0.000 0.889 131 S CB 2.486 65.724 63.200 0.062 0.000 1.116 131 S HN 0.267 nan 8.310 nan 0.000 0.486 132 T N -1.205 113.381 114.554 0.054 0.000 2.902 132 T HA 0.415 4.765 4.350 0.000 0.000 0.280 132 T C 1.019 175.743 174.700 0.040 0.000 0.992 132 T CA -0.683 61.446 62.100 0.048 0.000 1.015 132 T CB 0.948 69.836 68.868 0.034 0.000 1.044 132 T HN 0.647 nan 8.240 nan 0.000 0.520 133 K N 0.495 120.916 120.400 0.035 0.000 2.032 133 K HA -0.196 4.124 4.320 0.000 0.000 0.209 133 K C 1.912 178.513 176.600 0.002 0.000 1.048 133 K CA 1.836 58.132 56.287 0.015 0.000 0.927 133 K CB -0.270 32.237 32.500 0.012 0.000 0.712 133 K HN 0.692 nan 8.250 nan 0.000 0.441 134 E N 1.060 121.265 120.200 0.008 0.000 2.065 134 E HA -0.229 4.121 4.350 0.000 0.000 0.201 134 E C 1.885 178.488 176.600 0.006 0.000 1.016 134 E CA 2.014 58.417 56.400 0.006 0.000 0.818 134 E CB -0.181 29.525 29.700 0.009 0.000 0.749 134 E HN 0.423 nan 8.360 nan 0.000 0.453 135 E N -0.095 120.113 120.200 0.012 0.000 2.085 135 E HA -0.179 4.171 4.350 0.000 0.000 0.194 135 E C 2.026 178.631 176.600 0.007 0.000 0.994 135 E CA 0.996 57.404 56.400 0.014 0.000 0.801 135 E CB -0.128 29.585 29.700 0.022 0.000 0.743 135 E HN 0.213 nan 8.360 nan 0.000 0.453 136 L N 0.209 121.429 121.223 -0.005 0.000 2.179 136 L HA -0.110 4.230 4.340 0.000 0.000 0.208 136 L C 2.210 179.064 176.870 -0.027 0.000 1.096 136 L CA 0.518 55.342 54.840 -0.028 0.000 0.779 136 L CB -0.157 41.855 42.059 -0.079 0.000 0.922 136 L HN 0.171 nan 8.230 nan 0.000 0.443 137 L N -0.477 120.733 121.223 -0.023 0.000 2.275 137 L HA -0.120 4.220 4.340 0.000 0.000 0.215 137 L C 2.767 179.637 176.870 -0.001 0.000 1.119 137 L CA 0.724 55.554 54.840 -0.016 0.000 0.790 137 L CB -0.643 41.407 42.059 -0.015 0.000 0.919 137 L HN 0.231 nan 8.230 nan 0.000 0.443 138 A N 0.431 123.254 122.820 0.005 0.000 1.929 138 A HA -0.127 4.193 4.320 0.000 0.000 0.216 138 A C 2.188 179.786 177.584 0.023 0.000 1.176 138 A CA 1.153 53.198 52.037 0.012 0.000 0.628 138 A CB -0.430 18.578 19.000 0.014 0.000 0.816 138 A HN 0.289 nan 8.150 nan 0.000 0.444 139 I N -0.096 120.490 120.570 0.026 0.000 2.179 139 I HA -0.294 3.876 4.170 0.000 0.000 0.242 139 I C 2.992 179.140 176.117 0.053 0.000 1.088 139 I CA 1.092 62.420 61.300 0.046 0.000 1.357 139 I CB -0.350 37.677 38.000 0.045 0.000 1.051 139 I HN 0.355 nan 8.210 nan 0.000 0.409 140 A N 0.680 123.520 122.820 0.034 0.000 1.849 140 A HA -0.320 4.000 4.320 0.000 0.000 0.217 140 A C 2.028 179.636 177.584 0.040 0.000 1.202 140 A CA 2.461 54.520 52.037 0.037 0.000 0.629 140 A CB -0.963 18.045 19.000 0.014 0.000 0.834 140 A HN 0.385 nan 8.150 nan 0.000 0.447 141 D N -0.469 119.946 120.400 0.025 0.000 2.133 141 D HA -0.203 4.437 4.640 0.000 0.000 0.192 141 D C 1.632 177.946 176.300 0.023 0.000 1.001 141 D CA 1.892 55.903 54.000 0.019 0.000 0.844 141 D CB -0.603 40.202 40.800 0.009 0.000 0.944 141 D HN 0.649 nan 8.370 nan 0.000 0.447 142 D N -0.106 120.314 120.400 0.032 0.000 2.097 142 D HA -0.118 4.522 4.640 0.000 0.000 0.195 142 D C 2.322 178.667 176.300 0.076 0.000 0.989 142 D CA 0.707 54.727 54.000 0.034 0.000 0.827 142 D CB -0.234 40.600 40.800 0.057 0.000 0.966 142 D HN 0.096 nan 8.370 nan 0.000 0.456 143 L N 0.219 121.522 121.223 0.134 0.000 2.013 143 L HA -0.222 4.118 4.340 0.000 0.000 0.212 143 L C 2.586 179.541 176.870 0.142 0.000 1.073 143 L CA 1.896 56.854 54.840 0.197 0.000 0.753 143 L CB -0.521 41.620 42.059 0.136 0.000 0.890 143 L HN 0.241 nan 8.230 nan 0.000 0.432 144 E N -0.321 119.926 120.200 0.078 0.000 2.031 144 E HA -0.226 4.124 4.350 0.000 0.000 0.193 144 E C 2.190 178.805 176.600 0.025 0.000 0.994 144 E CA 1.769 58.200 56.400 0.051 0.000 0.800 144 E CB 0.041 29.761 29.700 0.033 0.000 0.752 144 E HN 0.530 nan 8.360 nan 0.000 0.447 145 S N -0.143 115.556 115.700 -0.002 0.000 2.406 145 S HA -0.035 4.435 4.470 0.000 0.000 0.224 145 S C 2.100 176.649 174.600 -0.086 0.000 1.030 145 S CA 0.560 58.740 58.200 -0.033 0.000 0.958 145 S CB -0.115 63.065 63.200 -0.034 0.000 0.811 145 S HN 0.179 nan 8.310 nan 0.000 0.489 146 R N -0.403 120.000 120.500 -0.161 0.000 2.100 146 R HA 0.105 4.445 4.340 0.000 0.000 0.220 146 R C 0.777 176.797 176.300 -0.467 0.000 1.091 146 R CA 1.027 56.893 56.100 -0.389 0.000 0.986 146 R CB -0.023 29.916 30.300 -0.602 0.000 0.888 146 R HN 0.528 nan 8.270 nan 0.000 0.444 147 Y N 0.631 120.935 120.300 0.008 0.000 2.500 147 Y HA 0.189 4.739 4.550 0.000 0.000 0.246 147 Y C 0.056 175.960 175.900 0.006 0.000 1.146 147 Y CA -0.592 57.512 58.100 0.007 0.000 1.230 147 Y CB 0.832 39.297 38.460 0.009 0.000 1.214 147 Y HN 0.021 nan 8.280 nan 0.000 0.526 148 Q N -0.911 118.952 119.800 0.104 0.000 2.450 148 Q HA -0.233 4.107 4.340 0.000 0.000 0.255 148 Q C 0.370 176.417 176.000 0.078 0.000 1.003 148 Q CA 1.027 56.871 55.803 0.069 0.000 1.097 148 Q CB -2.408 26.359 28.738 0.049 0.000 1.544 148 Q HN 0.504 nan 8.270 nan 0.000 0.531 149 A N 0.783 123.668 122.820 0.108 0.000 2.990 149 A HA 0.287 4.607 4.320 0.000 0.000 0.282 149 A C 1.177 178.797 177.584 0.061 0.000 1.688 149 A CA -0.089 51.994 52.037 0.077 0.000 1.391 149 A CB 0.162 19.211 19.000 0.082 0.000 1.112 149 A HN 0.141 nan 8.150 nan 0.000 0.588 150 K N 1.226 121.654 120.400 0.047 0.000 2.057 150 K HA -0.005 4.315 4.320 0.000 0.000 0.206 150 K C 1.432 178.060 176.600 0.046 0.000 1.050 150 K CA 1.482 57.794 56.287 0.042 0.000 0.935 150 K CB -0.304 32.214 32.500 0.031 0.000 0.715 150 K HN 0.713 nan 8.250 nan 0.000 0.439 151 I N 0.016 120.609 120.570 0.038 0.000 2.202 151 I HA -0.354 3.816 4.170 0.000 0.000 0.242 151 I C 1.964 178.122 176.117 0.069 0.000 1.091 151 I CA 1.083 62.410 61.300 0.044 0.000 1.368 151 I CB -0.271 37.738 38.000 0.015 0.000 1.058 151 I HN 0.134 nan 8.210 nan 0.000 0.410 152 C N 0.718 120.043 119.300 0.042 0.000 2.422 152 C HA -0.108 4.352 4.460 0.000 0.000 0.279 152 C C 3.150 178.223 174.990 0.138 0.000 1.305 152 C CA 0.685 59.744 59.018 0.069 0.000 1.757 152 C CB -1.430 26.320 27.740 0.018 0.000 1.962 152 C HN 0.592 nan 8.230 nan 0.000 0.499 153 A N 0.819 123.697 122.820 0.096 0.000 1.902 153 A HA 0.083 4.403 4.320 0.000 0.000 0.217 153 A C 2.402 180.033 177.584 0.078 0.000 1.181 153 A CA 2.007 54.093 52.037 0.083 0.000 0.623 153 A CB -0.926 18.111 19.000 0.062 0.000 0.818 153 A HN 0.561 nan 8.150 nan 0.000 0.443 154 A N -1.333 121.537 122.820 0.084 0.000 1.933 154 A HA -0.068 4.252 4.320 0.000 0.000 0.218 154 A C 2.011 179.649 177.584 0.091 0.000 1.175 154 A CA 1.607 53.685 52.037 0.069 0.000 0.628 154 A CB -0.727 18.313 19.000 0.066 0.000 0.814 154 A HN 0.574 nan 8.150 nan 0.000 0.444 155 F N 0.672 120.610 119.950 -0.019 0.000 2.095 155 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 155 F C 2.334 178.102 175.800 -0.054 0.000 1.104 155 F CA 2.057 60.041 58.000 -0.027 0.000 1.232 155 F CB -0.288 38.705 39.000 -0.012 0.000 0.987 155 F HN 0.046 nan 8.300 nan 0.000 0.475 156 V N 0.253 120.218 119.914 0.085 0.000 2.427 156 V HA -0.258 3.862 4.120 0.000 0.000 0.248 156 V C 2.437 178.441 176.094 -0.150 0.000 1.051 156 V CA 1.985 64.251 62.300 -0.057 0.000 1.048 156 V CB -0.674 31.159 31.823 0.015 0.000 0.666 156 V HN 0.237 nan 8.190 nan 0.000 0.456 157 R N -0.055 120.393 120.500 -0.087 0.000 2.091 157 R HA -0.221 4.119 4.340 0.000 0.000 0.238 157 R C 2.402 178.614 176.300 -0.148 0.000 1.136 157 R CA 1.850 57.892 56.100 -0.098 0.000 0.959 157 R CB -0.327 29.944 30.300 -0.048 0.000 0.856 157 R HN 0.678 nan 8.270 nan 0.000 0.437 158 E N 0.680 120.780 120.200 -0.167 0.000 2.049 158 E HA -0.250 4.100 4.350 0.000 0.000 0.198 158 E C 1.948 178.382 176.600 -0.276 0.000 1.007 158 E CA 1.467 57.750 56.400 -0.196 0.000 0.809 158 E CB -0.102 29.466 29.700 -0.220 0.000 0.749 158 E HN 0.363 nan 8.360 nan 0.000 0.450 159 A N 1.329 123.891 122.820 -0.430 0.000 1.892 159 A HA -0.217 4.103 4.320 0.000 0.000 0.218 159 A C 2.486 179.642 177.584 -0.712 0.000 1.188 159 A CA 2.434 54.072 52.037 -0.666 0.000 0.631 159 A CB -1.160 17.312 19.000 -0.880 0.000 0.822 159 A HN 0.480 nan 8.150 nan 0.000 0.447 160 A N -1.299 121.228 122.820 -0.488 0.000 1.892 160 A HA -0.146 4.174 4.320 0.000 0.000 0.218 160 A C 2.331 179.835 177.584 -0.132 0.000 1.188 160 A CA 2.516 54.374 52.037 -0.298 0.000 0.631 160 A CB -1.403 17.494 19.000 -0.173 0.000 0.822 160 A HN 0.460 nan 8.150 nan 0.000 0.447 161 T N 0.350 114.836 114.554 -0.113 0.000 2.708 161 T HA -0.072 4.278 4.350 0.000 0.000 0.266 161 T C 1.754 176.452 174.700 -0.004 0.000 1.037 161 T CA 1.514 63.586 62.100 -0.046 0.000 1.146 161 T CB -0.353 68.486 68.868 -0.048 0.000 0.865 161 T HN 0.381 nan 8.240 nan 0.000 0.435 162 L N -0.456 120.763 121.223 -0.006 0.000 2.217 162 L HA -0.022 4.318 4.340 0.000 0.000 0.211 162 L C 2.327 179.311 176.870 0.190 0.000 1.107 162 L CA 0.926 55.807 54.840 0.069 0.000 0.783 162 L CB -0.504 41.588 42.059 0.055 0.000 0.919 162 L HN 0.254 nan 8.230 nan 0.000 0.442 163 Y N -0.310 119.953 120.300 -0.061 0.000 2.314 163 Y HA -0.139 4.411 4.550 0.000 0.000 0.293 163 Y C 2.515 178.395 175.900 -0.032 0.000 1.129 163 Y CA 0.299 58.364 58.100 -0.058 0.000 1.201 163 Y CB -0.979 37.441 38.460 -0.067 0.000 0.999 163 Y HN -0.108 nan 8.280 nan 0.000 0.541 164 V N 0.249 120.247 119.914 0.141 0.000 2.233 164 V HA -0.311 3.809 4.120 0.000 0.000 0.247 164 V C 2.376 178.503 176.094 0.055 0.000 1.050 164 V CA 2.313 64.659 62.300 0.077 0.000 1.010 164 V CB -0.684 31.167 31.823 0.047 0.000 0.637 164 V HN 0.371 nan 8.190 nan 0.000 0.444 165 E N 0.221 120.448 120.200 0.046 0.000 2.077 165 E HA -0.235 4.115 4.350 0.000 0.000 0.193 165 E C 1.968 178.582 176.600 0.024 0.000 0.989 165 E CA 1.074 57.491 56.400 0.029 0.000 0.800 165 E CB 0.055 29.769 29.700 0.023 0.000 0.746 165 E HN 0.406 nan 8.360 nan 0.000 0.452 166 R N 0.606 121.119 120.500 0.022 0.000 2.359 166 R HA 0.132 4.472 4.340 0.000 0.000 0.231 166 R C 0.030 176.319 176.300 -0.018 0.000 0.913 166 R CA -0.023 56.074 56.100 -0.005 0.000 1.075 166 R CB -0.034 30.251 30.300 -0.025 0.000 1.087 166 R HN 0.123 nan 8.270 nan 0.000 0.515 167 K N 1.641 122.046 120.400 0.009 0.000 3.419 167 K HA -0.149 4.171 4.320 0.000 0.000 0.272 167 K C -0.180 176.439 176.600 0.032 0.000 0.973 167 K CA 0.576 56.886 56.287 0.039 0.000 0.749 167 K CB -0.398 32.138 32.500 0.060 0.000 1.403 167 K HN -0.005 nan 8.250 nan 0.000 0.456 168 K N 0.549 120.873 120.400 -0.127 0.000 2.699 168 K HA 0.242 4.562 4.320 0.000 0.000 0.210 168 K C 0.428 176.900 176.600 -0.213 0.000 1.076 168 K CA -0.007 56.043 56.287 -0.395 0.000 1.109 168 K CB 0.292 32.325 32.500 -0.778 0.000 0.862 168 K HN 0.282 nan 8.250 nan 0.000 0.470 169 L N 0.877 122.139 121.223 0.065 0.000 2.439 169 L HA 0.290 4.630 4.340 0.000 0.000 0.259 169 L C 0.873 177.872 176.870 0.215 0.000 1.129 169 L CA -0.811 54.104 54.840 0.125 0.000 0.803 169 L CB 0.601 42.731 42.059 0.118 0.000 1.161 169 L HN 0.062 nan 8.230 nan 0.000 0.462 170 K N 0.703 121.197 120.400 0.156 0.000 2.550 170 K HA 0.025 4.345 4.320 0.000 0.000 0.280 170 K C 0.889 177.543 176.600 0.091 0.000 0.987 170 K CA 1.026 57.395 56.287 0.138 0.000 1.048 170 K CB 0.077 32.626 32.500 0.083 0.000 0.879 170 K HN 0.799 nan 8.250 nan 0.000 0.491 171 G N 3.556 112.378 108.800 0.035 0.000 2.199 171 G HA2 -0.227 3.733 3.960 0.000 0.000 0.254 171 G HA3 -0.227 3.733 3.960 0.000 0.000 0.254 171 G C 0.373 175.250 174.900 -0.039 0.000 0.982 171 G CA 0.381 45.470 45.100 -0.019 0.000 0.632 171 G HN 0.800 nan 8.290 nan 0.000 0.529 172 D N 1.579 121.991 120.400 0.021 0.000 2.355 172 D HA 0.166 4.806 4.640 0.000 0.000 0.218 172 D C 1.166 177.338 176.300 -0.212 0.000 1.004 172 D CA 0.894 54.918 54.000 0.039 0.000 0.880 172 D CB 0.020 40.978 40.800 0.262 0.000 0.911 172 D HN 0.699 nan 8.370 nan 0.000 0.528 173 D N 0.000 119.998 120.400 -0.670 0.000 6.856 173 D HA 0.000 4.640 4.640 0.000 0.000 0.175 173 D CA 0.000 53.507 54.000 -0.821 0.000 0.868 173 D CB 0.000 40.165 40.800 -1.058 0.000 0.688 173 D HN 0.000 nan 8.370 nan 0.000 0.683