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 2idv_1_A DATA FIRST_RESID 39 DATA SEQUENCE AHPLENAWTF WFDNPQGKSR QVAWGSTIHP IHTFSTVEDF WGLYNNIHNP DATA SEQUENCE SKLNVGADFH CFKNKIEPKW EDPISANGGK WTISCGRGKS DTFWLHTLLA DATA SEQUENCE MIGEQFDFGD EICGAVVSVR QKQERVAIWT KNAANEAAQI SIGKQWKEFL DATA SEQUENCE DYKDSIGFIV HEDAKRSDKG PKNRYTV 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 39 A HA 0.000 nan 4.320 nan 0.000 0.244 39 A C 0.000 177.718 177.584 0.223 0.000 1.274 39 A CA 0.000 52.172 52.037 0.226 0.000 0.836 39 A CB 0.000 19.095 19.000 0.158 0.000 0.831 40 H N 2.401 121.523 119.070 0.087 0.000 2.685 40 H HA 0.476 5.068 4.556 0.061 0.000 0.286 40 H C -2.352 173.026 175.328 0.083 0.000 1.102 40 H CA -1.670 54.424 56.048 0.076 0.000 1.254 40 H CB 0.592 30.400 29.762 0.077 0.000 1.397 40 H HN 0.456 nan 8.280 nan 0.000 0.473 41 P HA 0.014 nan 4.420 nan 0.000 0.271 41 P C -0.225 177.147 177.300 0.121 0.000 1.216 41 P CA -0.115 63.057 63.100 0.121 0.000 0.776 41 P CB 1.446 33.191 31.700 0.075 0.000 0.881 42 L N 1.936 123.240 121.223 0.135 0.000 2.416 42 L HA 0.257 4.633 4.340 0.061 0.000 0.262 42 L C 2.030 178.969 176.870 0.116 0.000 1.093 42 L CA -0.592 54.332 54.840 0.140 0.000 0.801 42 L CB 0.415 42.601 42.059 0.212 0.000 1.191 42 L HN 0.372 nan 8.230 nan 0.000 0.459 43 E N 0.455 120.729 120.200 0.122 0.000 2.152 43 E HA -0.002 4.385 4.350 0.061 0.000 0.192 43 E C -0.195 176.436 176.600 0.052 0.000 0.983 43 E CA 0.773 57.222 56.400 0.082 0.000 0.818 43 E CB 0.362 30.113 29.700 0.084 0.000 0.758 43 E HN 0.478 nan 8.360 nan 0.000 0.467 44 N N -0.913 117.839 118.700 0.086 0.000 2.262 44 N HA 0.344 5.121 4.740 0.061 0.000 0.295 44 N C -1.101 174.294 175.510 -0.191 0.000 1.161 44 N CA -0.306 52.671 53.050 -0.122 0.000 0.767 44 N CB 2.043 40.324 38.487 -0.344 0.000 1.499 44 N HN -0.089 nan 8.380 nan 0.000 0.476 45 A N 0.792 123.412 122.820 -0.333 0.000 2.322 45 A HA 0.664 5.021 4.320 0.061 0.000 0.269 45 A C -1.216 175.995 177.584 -0.622 0.000 1.094 45 A CA -0.068 51.787 52.037 -0.304 0.000 0.807 45 A CB 0.205 19.086 19.000 -0.198 0.000 1.047 45 A HN 0.603 nan 8.150 nan 0.000 0.487 46 W N -0.665 120.229 121.300 -0.677 0.000 2.950 46 W HA 0.593 5.285 4.660 0.053 0.000 0.340 46 W C -0.495 175.675 176.519 -0.580 0.000 1.139 46 W CA -0.157 56.788 57.345 -0.666 0.000 1.188 46 W CB 2.062 31.010 29.460 -0.853 0.000 1.426 46 W HN 0.560 nan 8.180 nan 0.000 0.531 47 T N 2.553 117.174 114.554 0.112 0.000 2.841 47 T HA 0.465 4.852 4.350 0.061 0.000 0.285 47 T C -1.061 173.926 174.700 0.479 0.000 0.991 47 T CA -0.559 61.670 62.100 0.215 0.000 0.966 47 T CB 0.586 69.578 68.868 0.207 0.000 0.962 47 T HN -0.031 nan 8.240 nan 0.000 0.438 48 F N 2.247 122.522 119.950 0.540 0.000 2.412 48 F HA 0.547 5.105 4.527 0.052 0.000 0.348 48 F C -0.157 175.853 175.800 0.351 0.000 1.102 48 F CA -0.729 57.666 58.000 0.658 0.000 1.196 48 F CB 0.629 40.032 39.000 0.671 0.000 1.144 48 F HN 0.517 nan 8.300 nan 0.000 0.541 49 W N 3.650 125.274 121.300 0.539 0.000 2.820 49 W HA 0.642 5.331 4.660 0.047 0.000 0.350 49 W C -1.202 175.377 176.519 0.100 0.000 1.116 49 W CA -0.835 56.632 57.345 0.204 0.000 1.146 49 W CB 1.431 30.927 29.460 0.059 0.000 1.433 49 W HN 0.213 nan 8.180 nan 0.000 0.561 50 F N 1.785 121.629 119.950 -0.177 0.000 2.654 50 F HA 0.448 5.066 4.527 0.152 0.000 0.308 50 F C -1.685 173.939 175.800 -0.292 0.000 1.108 50 F CA -1.131 56.594 58.000 -0.458 0.000 0.957 50 F CB 1.917 40.462 39.000 -0.758 0.000 1.309 50 F HN 0.237 nan 8.300 nan 0.000 0.446 51 D N 3.011 122.851 120.400 -0.934 0.000 2.548 51 D HA 0.168 4.845 4.640 0.061 0.000 0.214 51 D C -1.933 173.892 176.300 -0.792 0.000 1.345 51 D CA -0.209 53.434 54.000 -0.594 0.000 0.945 51 D CB 0.853 41.482 40.800 -0.285 0.000 1.499 51 D HN 0.627 nan 8.370 nan 0.000 0.579 52 N N 4.631 122.940 118.700 -0.653 0.000 2.621 52 N HA 0.291 5.068 4.740 0.061 0.000 0.237 52 N C -1.813 173.579 175.510 -0.197 0.000 0.997 52 N CA -2.039 50.764 53.050 -0.411 0.000 0.918 52 N CB 1.457 39.796 38.487 -0.248 0.000 1.122 52 N HN 0.104 nan 8.380 nan 0.000 0.510 53 P HA -0.177 nan 4.420 nan 0.000 0.220 53 P C -0.302 176.958 177.300 -0.067 0.000 1.144 53 P CA 1.022 64.058 63.100 -0.107 0.000 0.800 53 P CB 0.158 31.812 31.700 -0.076 0.000 0.772 54 Q N -3.052 116.717 119.800 -0.051 0.000 2.494 54 Q HA -0.235 4.142 4.340 0.061 0.000 0.272 54 Q C 1.083 177.074 176.000 -0.014 0.000 1.145 54 Q CA 0.848 56.638 55.803 -0.022 0.000 0.943 54 Q CB -2.326 26.399 28.738 -0.023 0.000 1.338 54 Q HN 0.507 nan 8.270 nan 0.000 0.492 55 G N 0.080 108.873 108.800 -0.012 0.000 2.284 55 G HA2 -0.361 3.636 3.960 0.061 0.000 0.230 55 G HA3 -0.361 3.636 3.960 0.061 0.000 0.230 55 G C 0.188 175.086 174.900 -0.004 0.000 1.021 55 G CA 0.453 45.551 45.100 -0.003 0.000 0.619 55 G HN 0.531 nan 8.290 nan 0.000 0.510 56 K N 1.326 121.718 120.400 -0.013 0.000 2.440 56 K HA 0.487 4.844 4.320 0.061 0.000 0.270 56 K C 0.610 177.210 176.600 0.001 0.000 0.980 56 K CA 0.495 56.776 56.287 -0.010 0.000 0.953 56 K CB 0.723 33.208 32.500 -0.024 0.000 0.925 56 K HN 0.355 nan 8.250 nan 0.000 0.497 57 S N 0.729 116.435 115.700 0.011 0.000 2.579 57 S HA 0.050 4.557 4.470 0.061 0.000 0.275 57 S C 0.698 175.324 174.600 0.043 0.000 1.345 57 S CA -0.448 57.768 58.200 0.028 0.000 1.031 57 S CB 0.503 63.721 63.200 0.029 0.000 0.892 57 S HN 0.704 nan 8.310 nan 0.000 0.529 58 R N 1.223 121.768 120.500 0.074 0.000 2.312 58 R HA 0.124 4.500 4.340 0.061 0.000 0.205 58 R C 1.458 177.867 176.300 0.181 0.000 0.904 58 R CA 0.012 56.198 56.100 0.143 0.000 1.052 58 R CB 0.128 30.534 30.300 0.177 0.000 1.014 58 R HN 0.602 nan 8.270 nan 0.000 0.503 59 Q N 0.144 120.010 119.800 0.109 0.000 2.331 59 Q HA 0.022 4.399 4.340 0.061 0.000 0.203 59 Q C 0.980 177.036 176.000 0.093 0.000 0.944 59 Q CA 0.599 56.458 55.803 0.092 0.000 0.892 59 Q CB 0.262 29.035 28.738 0.059 0.000 0.983 59 Q HN 0.178 nan 8.270 nan 0.000 0.482 60 V N -2.088 117.875 119.914 0.080 0.000 2.427 60 V HA 0.771 4.927 4.120 0.061 0.000 0.286 60 V C 0.224 176.358 176.094 0.066 0.000 1.034 60 V CA -0.401 61.937 62.300 0.063 0.000 0.893 60 V CB 0.996 32.840 31.823 0.035 0.000 0.982 60 V HN 0.284 nan 8.190 nan 0.000 0.452 61 A N 4.036 126.898 122.820 0.070 0.000 2.466 61 A HA -0.242 4.115 4.320 0.061 0.000 0.295 61 A C 0.030 177.646 177.584 0.053 0.000 1.465 61 A CA 1.045 53.113 52.037 0.052 0.000 0.744 61 A CB -2.255 16.748 19.000 0.005 0.000 1.098 61 A HN 2.082 nan 8.150 nan 0.000 0.402 62 W N 0.325 121.593 121.300 -0.052 0.000 2.209 62 W HA 0.361 4.977 4.660 -0.075 0.000 0.344 62 W C 1.121 177.584 176.519 -0.093 0.000 1.285 62 W CA 1.467 58.765 57.345 -0.078 0.000 1.267 62 W CB 0.182 29.580 29.460 -0.104 0.000 1.167 62 W HN 1.976 nan 8.180 nan 0.000 0.574 63 G N 3.384 111.298 108.800 -1.476 0.000 2.361 63 G HA2 -0.412 3.585 3.960 0.061 0.000 0.294 63 G HA3 -0.412 3.585 3.960 0.061 0.000 0.294 63 G C 1.044 175.584 174.900 -0.600 0.000 1.004 63 G CA 0.928 45.184 45.100 -1.406 0.000 0.870 63 G HN 1.199 nan 8.290 nan 0.000 0.510 64 S N -1.426 114.059 115.700 -0.357 0.000 2.481 64 S HA 0.014 4.521 4.470 0.061 0.000 0.231 64 S C 1.944 176.442 174.600 -0.169 0.000 0.996 64 S CA 1.734 59.818 58.200 -0.193 0.000 0.942 64 S CB -0.156 62.971 63.200 -0.122 0.000 0.768 64 S HN 1.194 nan 8.310 nan 0.000 0.520 65 T N 0.342 114.772 114.554 -0.206 0.000 3.044 65 T HA 0.401 4.788 4.350 0.061 0.000 0.260 65 T C 0.715 175.402 174.700 -0.021 0.000 1.019 65 T CA -0.506 61.518 62.100 -0.127 0.000 0.921 65 T CB -0.775 68.013 68.868 -0.132 0.000 1.053 65 T HN 0.626 nan 8.240 nan 0.000 0.533 66 I N 2.215 122.698 120.570 -0.147 0.000 2.775 66 I HA 0.344 4.551 4.170 0.061 0.000 0.290 66 I C 0.093 176.305 176.117 0.159 0.000 1.203 66 I CA -0.157 61.096 61.300 -0.079 0.000 1.433 66 I CB 0.073 37.886 38.000 -0.311 0.000 1.354 66 I HN 0.324 nan 8.210 nan 0.000 0.579 67 H N 4.183 123.293 119.070 0.066 0.000 3.046 67 H HA 0.576 5.169 4.556 0.062 0.000 0.361 67 H C -3.286 171.874 175.328 -0.280 0.000 1.235 67 H CA -2.476 53.538 56.048 -0.056 0.000 1.146 67 H CB 1.374 31.071 29.762 -0.109 0.000 1.859 67 H HN 0.394 nan 8.280 nan 0.000 0.548 68 P HA 0.135 nan 4.420 nan 0.000 0.274 68 P C 0.167 177.157 177.300 -0.516 0.000 1.231 68 P CA -0.354 62.058 63.100 -1.147 0.000 0.790 68 P CB 1.808 32.803 31.700 -1.176 0.000 0.951 69 I N 0.032 120.362 120.570 -0.399 0.000 3.518 69 I HA 0.192 4.398 4.170 0.061 0.000 0.260 69 I C 0.796 176.611 176.117 -0.504 0.000 1.148 69 I CA 1.132 62.192 61.300 -0.400 0.000 1.440 69 I CB -0.642 37.152 38.000 -0.344 0.000 1.485 69 I HN 0.394 nan 8.210 nan 0.000 0.456 70 H N 0.016 119.202 119.070 0.193 0.000 2.996 70 H HA 0.473 5.067 4.556 0.065 0.000 0.368 70 H C -0.908 174.607 175.328 0.312 0.000 1.185 70 H CA -0.393 55.819 56.048 0.274 0.000 1.160 70 H CB 2.154 32.158 29.762 0.405 0.000 1.820 70 H HN -0.140 nan 8.280 nan 0.000 0.547 71 T N 3.551 118.323 114.554 0.364 0.000 2.807 71 T HA 0.536 4.922 4.350 0.061 0.000 0.279 71 T C -0.609 174.257 174.700 0.277 0.000 0.993 71 T CA -0.670 61.550 62.100 0.200 0.000 0.970 71 T CB 0.331 69.243 68.868 0.073 0.000 0.950 71 T HN 0.410 nan 8.240 nan 0.000 0.441 72 F N -0.075 119.980 119.950 0.175 0.000 2.599 72 F HA 0.742 5.303 4.527 0.055 0.000 0.311 72 F C 0.375 176.281 175.800 0.177 0.000 1.076 72 F CA -1.192 56.909 58.000 0.169 0.000 0.937 72 F CB 1.542 40.657 39.000 0.192 0.000 1.282 72 F HN 0.423 nan 8.300 nan 0.000 0.460 73 S N -0.909 114.951 115.700 0.267 0.000 3.009 73 S HA 0.392 4.899 4.470 0.061 0.000 0.254 73 S C -0.347 174.394 174.600 0.235 0.000 1.004 73 S CA 0.302 58.612 58.200 0.184 0.000 1.119 73 S CB -0.507 62.749 63.200 0.093 0.000 1.075 73 S HN 1.157 nan 8.310 nan 0.000 0.618 74 T N -2.423 112.325 114.554 0.322 0.000 2.883 74 T HA 0.596 4.983 4.350 0.061 0.000 0.301 74 T C 0.922 175.772 174.700 0.248 0.000 1.158 74 T CA -0.490 61.761 62.100 0.253 0.000 1.007 74 T CB 1.231 70.228 68.868 0.216 0.000 1.186 74 T HN -0.125 nan 8.240 nan 0.000 0.499 75 V N 1.205 121.229 119.914 0.183 0.000 2.343 75 V HA -0.118 4.039 4.120 0.061 0.000 0.247 75 V C 2.618 178.839 176.094 0.212 0.000 1.051 75 V CA 2.111 64.477 62.300 0.111 0.000 1.036 75 V CB -1.035 30.851 31.823 0.105 0.000 0.654 75 V HN 0.920 nan 8.190 nan 0.000 0.451 76 E N 0.285 120.639 120.200 0.256 0.000 2.051 76 E HA -0.192 4.195 4.350 0.061 0.000 0.192 76 E C 2.025 178.758 176.600 0.222 0.000 0.991 76 E CA 1.442 58.013 56.400 0.285 0.000 0.799 76 E CB -0.423 29.397 29.700 0.200 0.000 0.748 76 E HN 0.557 nan 8.360 nan 0.000 0.449 77 D N -0.328 120.182 120.400 0.185 0.000 2.178 77 D HA -0.147 4.529 4.640 0.061 0.000 0.201 77 D C 1.729 178.050 176.300 0.035 0.000 0.980 77 D CA 0.620 54.710 54.000 0.150 0.000 0.842 77 D CB -0.231 40.707 40.800 0.230 0.000 0.948 77 D HN 0.149 nan 8.370 nan 0.000 0.472 78 F N 0.262 120.067 119.950 -0.242 0.000 2.102 78 F HA -0.186 4.375 4.527 0.057 0.000 0.298 78 F C 2.001 177.558 175.800 -0.405 0.000 1.105 78 F CA 1.481 59.038 58.000 -0.738 0.000 1.239 78 F CB -0.679 37.753 39.000 -0.946 0.000 0.991 78 F HN -0.045 nan 8.300 nan 0.000 0.474 79 W N 0.658 121.794 121.300 -0.274 0.000 2.354 79 W HA -0.025 4.674 4.660 0.064 0.000 0.315 79 W C 2.800 179.201 176.519 -0.197 0.000 1.206 79 W CA 1.199 58.379 57.345 -0.275 0.000 1.290 79 W CB -1.242 28.178 29.460 -0.067 0.000 1.152 79 W HN 0.139 nan 8.180 nan 0.000 0.489 80 G N 0.735 109.604 108.800 0.114 0.000 2.503 80 G HA2 -0.282 3.715 3.960 0.061 0.000 0.221 80 G HA3 -0.282 3.715 3.960 0.061 0.000 0.221 80 G C 1.406 176.273 174.900 -0.054 0.000 1.131 80 G CA 1.325 46.445 45.100 0.033 0.000 0.756 80 G HN 0.221 nan 8.290 nan 0.000 0.572 81 L N -1.562 119.592 121.223 -0.114 0.000 2.068 81 L HA 0.048 4.425 4.340 0.061 0.000 0.204 81 L C 2.539 179.286 176.870 -0.206 0.000 1.076 81 L CA 0.996 55.750 54.840 -0.143 0.000 0.753 81 L CB -0.555 41.508 42.059 0.006 0.000 0.910 81 L HN 0.246 nan 8.230 nan 0.000 0.439 82 Y N 1.428 121.455 120.300 -0.454 0.000 2.207 82 Y HA -0.245 4.340 4.550 0.058 0.000 0.287 82 Y C 2.430 178.198 175.900 -0.221 0.000 1.156 82 Y CA 1.586 59.400 58.100 -0.476 0.000 1.182 82 Y CB -0.201 37.806 38.460 -0.755 0.000 0.979 82 Y HN 0.232 nan 8.280 nan 0.000 0.521 83 N N 0.118 118.772 118.700 -0.078 0.000 2.331 83 N HA -0.121 4.655 4.740 0.061 0.000 0.180 83 N C 0.135 175.566 175.510 -0.131 0.000 1.019 83 N CA 1.000 54.001 53.050 -0.082 0.000 0.881 83 N CB -0.242 38.261 38.487 0.026 0.000 0.972 83 N HN 0.447 nan 8.380 nan 0.000 0.435 84 N N 0.397 119.020 118.700 -0.128 0.000 2.458 84 N HA 0.260 5.037 4.740 0.061 0.000 0.274 84 N C -0.653 174.801 175.510 -0.094 0.000 1.242 84 N CA 0.053 53.050 53.050 -0.089 0.000 0.904 84 N CB 1.341 39.789 38.487 -0.065 0.000 1.206 84 N HN 0.173 nan 8.380 nan 0.000 0.510 85 I N 0.764 121.236 120.570 -0.163 0.000 2.569 85 I HA 0.129 4.336 4.170 0.061 0.000 0.290 85 I C -0.538 175.517 176.117 -0.103 0.000 1.088 85 I CA -0.793 60.418 61.300 -0.148 0.000 1.047 85 I CB 1.833 39.674 38.000 -0.264 0.000 1.237 85 I HN -0.000 nan 8.210 nan 0.000 0.421 86 H N 5.518 124.489 119.070 -0.165 0.000 3.216 86 H HA 0.017 4.607 4.556 0.057 0.000 0.283 86 H C -0.026 175.189 175.328 -0.189 0.000 0.921 86 H CA 0.371 56.338 56.048 -0.136 0.000 1.419 86 H CB -0.307 29.412 29.762 -0.072 0.000 1.460 86 H HN 0.360 nan 8.280 nan 0.000 0.553 87 N N 5.450 124.070 118.700 -0.133 0.000 2.415 87 N HA -0.027 4.750 4.740 0.061 0.000 0.248 87 N C -1.340 174.120 175.510 -0.084 0.000 1.271 87 N CA -1.338 51.620 53.050 -0.153 0.000 0.913 87 N CB 0.354 38.771 38.487 -0.117 0.000 1.129 87 N HN 0.305 nan 8.380 nan 0.000 0.444 88 P HA -0.191 nan 4.420 nan 0.000 0.216 88 P C 1.266 178.559 177.300 -0.012 0.000 1.154 88 P CA 1.914 64.960 63.100 -0.089 0.000 0.865 88 P CB 0.056 31.680 31.700 -0.126 0.000 0.789 89 S N -0.874 114.820 115.700 -0.010 0.000 2.442 89 S HA -0.136 4.371 4.470 0.061 0.000 0.236 89 S C 1.611 176.200 174.600 -0.018 0.000 1.007 89 S CA 1.102 59.300 58.200 -0.004 0.000 0.965 89 S CB -0.888 62.307 63.200 -0.008 0.000 0.773 89 S HN 0.221 nan 8.310 nan 0.000 0.504 90 K N 0.507 120.882 120.400 -0.043 0.000 2.404 90 K HA 0.317 4.674 4.320 0.061 0.000 0.194 90 K C -0.172 176.430 176.600 0.003 0.000 1.023 90 K CA -0.086 56.150 56.287 -0.084 0.000 1.094 90 K CB -0.038 32.315 32.500 -0.245 0.000 0.841 90 K HN 0.425 nan 8.250 nan 0.000 0.523 91 L N 1.613 122.880 121.223 0.074 0.000 2.350 91 L HA 0.160 4.537 4.340 0.061 0.000 0.275 91 L C 0.146 177.077 176.870 0.102 0.000 1.099 91 L CA -0.768 54.165 54.840 0.155 0.000 0.808 91 L CB 0.579 42.754 42.059 0.193 0.000 1.149 91 L HN -0.006 nan 8.230 nan 0.000 0.442 92 N N 0.307 119.076 118.700 0.114 0.000 2.424 92 N HA 0.212 4.988 4.740 0.061 0.000 0.257 92 N C -0.573 174.967 175.510 0.050 0.000 1.250 92 N CA -0.484 52.608 53.050 0.071 0.000 0.946 92 N CB 0.960 39.489 38.487 0.070 0.000 1.175 92 N HN 0.211 nan 8.380 nan 0.000 0.477 93 V N 0.958 120.894 119.914 0.037 0.000 2.617 93 V HA 0.206 4.362 4.120 0.061 0.000 0.304 93 V C 1.565 177.670 176.094 0.018 0.000 1.040 93 V CA 1.580 63.898 62.300 0.031 0.000 1.149 93 V CB 0.064 31.905 31.823 0.030 0.000 0.914 93 V HN 0.988 nan 8.190 nan 0.000 0.487 94 G N 3.340 112.150 108.800 0.017 0.000 2.258 94 G HA2 -0.130 3.867 3.960 0.061 0.000 0.233 94 G HA3 -0.130 3.867 3.960 0.061 0.000 0.233 94 G C 0.483 175.359 174.900 -0.039 0.000 1.006 94 G CA 0.174 45.275 45.100 0.002 0.000 0.620 94 G HN 1.582 nan 8.290 nan 0.000 0.511 95 A N 0.390 123.174 122.820 -0.060 0.000 2.425 95 A HA 0.551 4.908 4.320 0.061 0.000 0.249 95 A C -0.219 177.273 177.584 -0.152 0.000 1.084 95 A CA 0.500 52.437 52.037 -0.167 0.000 0.781 95 A CB 0.358 19.295 19.000 -0.104 0.000 1.019 95 A HN 0.264 nan 8.150 nan 0.000 0.490 96 D N 0.603 120.827 120.400 -0.294 0.000 2.649 96 D HA 0.475 5.151 4.640 0.061 0.000 0.249 96 D C -1.677 174.323 176.300 -0.499 0.000 1.112 96 D CA 0.147 53.969 54.000 -0.296 0.000 0.850 96 D CB 1.591 42.287 40.800 -0.174 0.000 1.399 96 D HN 0.307 nan 8.370 nan 0.000 0.503 97 F N 2.618 122.274 119.950 -0.489 0.000 2.444 97 F HA 0.318 4.880 4.527 0.057 0.000 0.342 97 F C -0.351 175.234 175.800 -0.359 0.000 1.121 97 F CA -0.415 57.422 58.000 -0.272 0.000 0.997 97 F CB 0.893 39.796 39.000 -0.162 0.000 1.130 97 F HN 0.277 nan 8.300 nan 0.000 0.454 98 H N 2.188 121.706 119.070 0.746 0.000 2.797 98 H HA 0.616 5.177 4.556 0.008 0.000 0.372 98 H C -1.196 174.799 175.328 1.112 0.000 1.168 98 H CA -1.427 55.093 56.048 0.787 0.000 1.163 98 H CB 1.650 31.625 29.762 0.354 0.000 1.778 98 H HN 0.624 nan 8.280 nan 0.000 0.551 99 C N 3.422 123.404 119.300 1.136 0.000 2.660 99 C HA 0.599 5.096 4.460 0.061 0.000 0.336 99 C C -1.527 173.893 174.990 0.718 0.000 1.058 99 C CA -0.560 58.985 59.018 0.878 0.000 1.368 99 C CB -1.830 26.259 27.740 0.581 0.000 1.884 99 C HN 0.606 nan 8.230 nan 0.000 0.454 100 F N 3.325 123.547 119.950 0.454 0.000 2.523 100 F HA 0.560 5.122 4.527 0.058 0.000 0.329 100 F C 0.459 176.366 175.800 0.179 0.000 1.061 100 F CA -0.644 57.526 58.000 0.283 0.000 0.967 100 F CB 1.235 40.248 39.000 0.021 0.000 1.218 100 F HN 0.419 nan 8.300 nan 0.000 0.480 101 K N 2.108 122.428 120.400 -0.133 0.000 2.270 101 K HA 0.215 4.572 4.320 0.061 0.000 0.276 101 K C 0.402 176.772 176.600 -0.384 0.000 1.023 101 K CA 0.165 55.939 56.287 -0.856 0.000 0.955 101 K CB 0.316 32.141 32.500 -1.125 0.000 0.975 101 K HN 0.865 nan 8.250 nan 0.000 0.471 102 N N 2.037 120.465 118.700 -0.453 0.000 1.194 102 N HA -0.343 4.434 4.740 0.061 0.000 0.131 102 N C 0.018 175.508 175.510 -0.033 0.000 0.688 102 N CA 2.009 54.930 53.050 -0.214 0.000 0.927 102 N CB -0.520 37.851 38.487 -0.193 0.000 1.224 102 N HN 0.613 nan 8.380 nan 0.000 0.529 103 K N 0.617 121.019 120.400 0.003 0.000 2.404 103 K HA 0.328 4.685 4.320 0.061 0.000 0.194 103 K C -0.089 176.578 176.600 0.111 0.000 1.023 103 K CA 0.028 56.361 56.287 0.077 0.000 1.094 103 K CB 0.133 32.661 32.500 0.046 0.000 0.841 103 K HN 0.306 nan 8.250 nan 0.000 0.523 104 I N 2.943 123.573 120.570 0.100 0.000 2.752 104 I HA -0.110 4.096 4.170 0.061 0.000 0.289 104 I C 0.352 176.462 176.117 -0.011 0.000 1.197 104 I CA 0.661 62.032 61.300 0.119 0.000 1.432 104 I CB 0.214 38.362 38.000 0.246 0.000 1.359 104 I HN 0.135 nan 8.210 nan 0.000 0.571 105 E N 7.852 127.892 120.200 -0.267 0.000 2.222 105 E HA 0.290 4.677 4.350 0.061 0.000 0.272 105 E C -2.240 173.604 176.600 -1.260 0.000 0.982 105 E CA -1.945 53.918 56.400 -0.895 0.000 0.842 105 E CB 0.798 30.128 29.700 -0.618 0.000 1.144 105 E HN 0.329 nan 8.360 nan 0.000 0.397 106 P HA 0.061 nan 4.420 nan 0.000 0.232 106 P C -1.281 175.559 177.300 -0.767 0.000 1.738 106 P CA 0.465 62.410 63.100 -1.925 0.000 0.948 106 P CB -0.089 30.400 31.700 -2.018 0.000 1.943 107 K N -0.511 119.699 120.400 -0.317 0.000 2.468 107 K HA 0.228 4.585 4.320 0.061 0.000 0.252 107 K C 0.111 176.773 176.600 0.105 0.000 0.932 107 K CA -0.789 55.467 56.287 -0.053 0.000 0.794 107 K CB 1.422 33.898 32.500 -0.039 0.000 1.241 107 K HN -0.045 nan 8.250 nan 0.000 0.428 108 W N 2.538 123.770 121.300 -0.113 0.000 2.342 108 W HA -0.174 4.555 4.660 0.115 0.000 0.297 108 W C 1.648 178.086 176.519 -0.135 0.000 1.213 108 W CA 1.368 58.513 57.345 -0.334 0.000 1.251 108 W CB -0.377 28.810 29.460 -0.455 0.000 1.136 108 W HN 0.765 nan 8.180 nan 0.000 0.526 109 E N 0.577 120.860 120.200 0.137 0.000 2.401 109 E HA -0.155 4.232 4.350 0.061 0.000 0.199 109 E C 0.369 177.012 176.600 0.072 0.000 1.023 109 E CA 0.770 57.224 56.400 0.090 0.000 0.859 109 E CB -0.734 29.008 29.700 0.070 0.000 0.780 109 E HN 0.102 nan 8.360 nan 0.000 0.523 110 D N 2.898 123.344 120.400 0.077 0.000 2.450 110 D HA -0.021 4.656 4.640 0.061 0.000 0.247 110 D C -1.173 175.178 176.300 0.085 0.000 1.162 110 D CA -1.574 52.466 54.000 0.067 0.000 0.879 110 D CB 1.464 42.307 40.800 0.071 0.000 1.163 110 D HN -0.038 nan 8.370 nan 0.000 0.472 111 P HA -0.160 nan 4.420 nan 0.000 0.218 111 P C 1.735 179.079 177.300 0.075 0.000 1.148 111 P CA 0.997 64.133 63.100 0.060 0.000 0.822 111 P CB 0.231 31.957 31.700 0.044 0.000 0.784 112 I N -0.298 120.325 120.570 0.089 0.000 2.394 112 I HA -0.139 4.068 4.170 0.061 0.000 0.251 112 I C 1.686 177.889 176.117 0.143 0.000 1.136 112 I CA 1.386 62.748 61.300 0.103 0.000 1.425 112 I CB -0.597 37.468 38.000 0.109 0.000 1.079 112 I HN -0.094 nan 8.210 nan 0.000 0.425 113 S N 0.458 116.270 115.700 0.186 0.000 2.568 113 S HA 0.366 4.873 4.470 0.061 0.000 0.232 113 S C 1.890 176.610 174.600 0.201 0.000 0.975 113 S CA 0.281 58.633 58.200 0.253 0.000 0.949 113 S CB 0.435 63.873 63.200 0.397 0.000 0.829 113 S HN 0.402 nan 8.310 nan 0.000 0.479 114 A N 3.190 126.083 122.820 0.123 0.000 1.917 114 A HA -0.146 4.211 4.320 0.061 0.000 0.219 114 A C 1.536 179.148 177.584 0.046 0.000 1.182 114 A CA 1.457 53.540 52.037 0.076 0.000 0.633 114 A CB -0.284 18.746 19.000 0.050 0.000 0.819 114 A HN 0.496 nan 8.150 nan 0.000 0.448 115 N N -0.272 118.452 118.700 0.040 0.000 2.321 115 N HA 0.206 4.983 4.740 0.061 0.000 0.242 115 N C 0.549 176.048 175.510 -0.018 0.000 1.141 115 N CA 0.670 53.719 53.050 -0.002 0.000 0.864 115 N CB 0.613 39.102 38.487 0.003 0.000 1.100 115 N HN 0.430 nan 8.380 nan 0.000 0.510 116 G N -0.920 107.876 108.800 -0.006 0.000 2.606 116 G HA2 0.715 4.712 3.960 0.061 0.000 0.262 116 G HA3 0.715 4.712 3.960 0.061 0.000 0.262 116 G C 0.092 174.658 174.900 -0.558 0.000 1.394 116 G CA -0.191 44.849 45.100 -0.100 0.000 1.044 116 G HN 0.220 nan 8.290 nan 0.000 0.553 117 G N -1.523 106.806 108.800 -0.784 0.000 2.650 117 G HA2 0.663 4.659 3.960 0.061 0.000 0.310 117 G HA3 0.663 4.659 3.960 0.061 0.000 0.310 117 G C -1.474 172.616 174.900 -1.351 0.000 1.270 117 G CA -0.263 43.909 45.100 -1.547 0.000 0.810 117 G HN 0.994 nan 8.290 nan 0.000 0.493 118 K N -1.552 117.839 120.400 -1.681 0.000 2.568 118 K HA 0.513 4.870 4.320 0.061 0.000 0.273 118 K C -2.141 174.116 176.600 -0.571 0.000 0.951 118 K CA -0.995 54.861 56.287 -0.719 0.000 0.854 118 K CB 1.714 33.946 32.500 -0.448 0.000 1.424 118 K HN 0.475 nan 8.250 nan 0.000 0.427 119 W N 1.374 122.698 121.300 0.040 0.000 2.469 119 W HA 0.462 5.157 4.660 0.058 0.000 0.320 119 W C -0.464 176.167 176.519 0.187 0.000 1.086 119 W CA -0.239 57.214 57.345 0.181 0.000 1.211 119 W CB 2.502 32.084 29.460 0.204 0.000 1.298 119 W HN 0.436 nan 8.180 nan 0.000 0.525 120 T N 4.283 119.168 114.554 0.551 0.000 2.893 120 T HA 0.635 5.021 4.350 0.061 0.000 0.291 120 T C -0.896 174.064 174.700 0.435 0.000 1.028 120 T CA -0.631 61.751 62.100 0.470 0.000 0.995 120 T CB 1.172 70.202 68.868 0.270 0.000 1.051 120 T HN 0.136 nan 8.240 nan 0.000 0.470 121 I N 1.709 122.461 120.570 0.304 0.000 2.498 121 I HA 0.468 4.675 4.170 0.061 0.000 0.290 121 I C -0.209 175.916 176.117 0.012 0.000 1.032 121 I CA -0.597 60.654 61.300 -0.081 0.000 1.073 121 I CB 2.091 39.697 38.000 -0.657 0.000 1.251 121 I HN 0.489 nan 8.210 nan 0.000 0.426 122 S N 5.246 120.972 115.700 0.044 0.000 2.501 122 S HA 0.807 5.314 4.470 0.061 0.000 0.301 122 S C -0.656 174.024 174.600 0.134 0.000 1.096 122 S CA -0.437 57.828 58.200 0.108 0.000 1.063 122 S CB 1.020 64.296 63.200 0.127 0.000 1.042 122 S HN 0.798 nan 8.310 nan 0.000 0.494 123 C N 2.043 121.440 119.300 0.161 0.000 3.332 123 C HA 0.949 5.446 4.460 0.061 0.000 0.329 123 C C 0.838 175.926 174.990 0.164 0.000 1.434 123 C CA -0.511 58.631 59.018 0.206 0.000 1.314 123 C CB 0.288 28.222 27.740 0.324 0.000 1.664 123 C HN 0.931 nan 8.230 nan 0.000 0.457 124 G N 0.491 109.383 108.800 0.153 0.000 2.716 124 G HA2 0.450 4.447 3.960 0.061 0.000 0.251 124 G HA3 0.450 4.447 3.960 0.061 0.000 0.251 124 G C -0.268 174.693 174.900 0.102 0.000 1.224 124 G CA -0.358 44.809 45.100 0.112 0.000 0.891 124 G HN 1.065 nan 8.290 nan 0.000 0.561 125 R N -0.334 120.212 120.500 0.077 0.000 2.370 125 R HA 0.430 4.807 4.340 0.061 0.000 0.309 125 R C 1.276 177.610 176.300 0.056 0.000 1.059 125 R CA 1.149 57.288 56.100 0.065 0.000 0.981 125 R CB 0.063 30.393 30.300 0.051 0.000 0.972 125 R HN 1.432 nan 8.270 nan 0.000 0.437 126 G N 3.793 112.626 108.800 0.055 0.000 2.143 126 G HA2 -0.243 3.754 3.960 0.061 0.000 0.249 126 G HA3 -0.243 3.754 3.960 0.061 0.000 0.249 126 G C 0.123 175.049 174.900 0.042 0.000 0.981 126 G CA 0.329 45.452 45.100 0.039 0.000 0.665 126 G HN 0.558 nan 8.290 nan 0.000 0.528 127 K N 0.470 120.912 120.400 0.071 0.000 2.537 127 K HA 0.332 4.689 4.320 0.061 0.000 0.206 127 K C 1.461 178.118 176.600 0.094 0.000 1.041 127 K CA 0.651 56.976 56.287 0.063 0.000 1.090 127 K CB 0.795 33.356 32.500 0.102 0.000 0.833 127 K HN 0.690 nan 8.250 nan 0.000 0.493 128 S N -1.199 114.579 115.700 0.130 0.000 2.629 128 S HA 0.092 4.599 4.470 0.061 0.000 0.236 128 S C 0.761 175.489 174.600 0.213 0.000 1.010 128 S CA -0.272 58.077 58.200 0.248 0.000 0.981 128 S CB 0.330 63.699 63.200 0.280 0.000 0.919 128 S HN -0.053 nan 8.310 nan 0.000 0.514 129 D N 2.981 123.445 120.400 0.107 0.000 2.104 129 D HA -0.078 4.598 4.640 0.061 0.000 0.194 129 D C 1.705 178.098 176.300 0.154 0.000 0.994 129 D CA 1.863 55.950 54.000 0.144 0.000 0.830 129 D CB -0.610 40.230 40.800 0.066 0.000 0.959 129 D HN 0.428 nan 8.370 nan 0.000 0.452 130 T N 0.086 114.617 114.554 -0.037 0.000 2.770 130 T HA -0.039 4.348 4.350 0.061 0.000 0.263 130 T C 1.953 176.589 174.700 -0.106 0.000 1.039 130 T CA 0.490 62.471 62.100 -0.198 0.000 1.142 130 T CB -0.465 68.210 68.868 -0.322 0.000 0.868 130 T HN 0.151 nan 8.240 nan 0.000 0.435 131 F N 0.309 120.321 119.950 0.103 0.000 2.091 131 F HA -0.166 4.394 4.527 0.057 0.000 0.299 131 F C 2.475 178.445 175.800 0.282 0.000 1.103 131 F CA 0.944 59.042 58.000 0.162 0.000 1.228 131 F CB -0.241 38.836 39.000 0.128 0.000 0.984 131 F HN 0.312 nan 8.300 nan 0.000 0.477 132 W N 1.230 122.717 121.300 0.312 0.000 2.358 132 W HA -0.244 4.479 4.660 0.105 0.000 0.303 132 W C 2.185 178.838 176.519 0.224 0.000 1.208 132 W CA 1.070 58.581 57.345 0.277 0.000 1.274 132 W CB -0.457 29.134 29.460 0.218 0.000 1.138 132 W HN 0.101 nan 8.180 nan 0.000 0.515 133 L N 1.128 122.401 121.223 0.083 0.000 1.994 133 L HA -0.219 4.157 4.340 0.061 0.000 0.208 133 L C 2.443 179.234 176.870 -0.130 0.000 1.071 133 L CA 2.549 57.295 54.840 -0.156 0.000 0.745 133 L CB -1.538 40.446 42.059 -0.125 0.000 0.892 133 L HN 0.032 nan 8.230 nan 0.000 0.431 134 H N -1.571 117.516 119.070 0.028 0.000 2.421 134 H HA -0.130 4.464 4.556 0.062 0.000 0.298 134 H C 1.933 177.286 175.328 0.041 0.000 1.087 134 H CA 1.324 57.390 56.048 0.029 0.000 1.330 134 H CB -0.048 29.787 29.762 0.123 0.000 1.388 134 H HN 0.407 nan 8.280 nan 0.000 0.526 135 T N 0.781 115.486 114.554 0.252 0.000 2.746 135 T HA -0.118 4.269 4.350 0.061 0.000 0.267 135 T C 2.114 176.794 174.700 -0.033 0.000 1.039 135 T CA 0.899 63.191 62.100 0.320 0.000 1.142 135 T CB -0.182 68.974 68.868 0.480 0.000 0.866 135 T HN 0.217 nan 8.240 nan 0.000 0.444 136 L N 0.267 121.297 121.223 -0.323 0.000 2.056 136 L HA -0.021 4.356 4.340 0.061 0.000 0.207 136 L C 2.466 178.963 176.870 -0.622 0.000 1.078 136 L CA 1.069 55.591 54.840 -0.530 0.000 0.749 136 L CB -0.547 41.184 42.059 -0.547 0.000 0.901 136 L HN 0.240 nan 8.230 nan 0.000 0.433 137 L N -0.485 120.433 121.223 -0.509 0.000 2.056 137 L HA -0.175 4.201 4.340 0.061 0.000 0.207 137 L C 2.863 179.479 176.870 -0.424 0.000 1.078 137 L CA 1.140 55.658 54.840 -0.538 0.000 0.749 137 L CB -0.652 41.220 42.059 -0.311 0.000 0.901 137 L HN 0.234 nan 8.230 nan 0.000 0.433 138 A N -0.666 121.970 122.820 -0.306 0.000 1.933 138 A HA -0.246 4.111 4.320 0.061 0.000 0.218 138 A C 2.282 179.781 177.584 -0.142 0.000 1.175 138 A CA 1.747 53.555 52.037 -0.382 0.000 0.628 138 A CB -0.410 18.383 19.000 -0.344 0.000 0.814 138 A HN 0.341 nan 8.150 nan 0.000 0.444 139 M N -0.151 119.403 119.600 -0.077 0.000 2.062 139 M HA -0.063 4.454 4.480 0.061 0.000 0.259 139 M C 2.159 178.245 176.300 -0.356 0.000 1.076 139 M CA 2.121 57.361 55.300 -0.100 0.000 1.122 139 M CB -0.401 31.978 32.600 -0.368 0.000 1.312 139 M HN 0.603 nan 8.290 nan 0.000 0.412 140 I N -2.419 117.654 120.570 -0.827 0.000 2.567 140 I HA -0.034 4.172 4.170 0.061 0.000 0.257 140 I C 1.797 177.748 176.117 -0.277 0.000 1.184 140 I CA 1.536 62.359 61.300 -0.795 0.000 1.451 140 I CB -1.097 36.297 38.000 -1.010 0.000 1.089 140 I HN 0.296 nan 8.210 nan 0.000 0.441 141 G N 0.294 108.927 108.800 -0.280 0.000 2.813 141 G HA2 -0.010 3.987 3.960 0.061 0.000 0.209 141 G HA3 -0.010 3.987 3.960 0.061 0.000 0.209 141 G C 0.503 175.360 174.900 -0.071 0.000 1.150 141 G CA 0.038 45.029 45.100 -0.182 0.000 0.785 141 G HN 0.506 nan 8.290 nan 0.000 0.535 142 E N -0.396 119.822 120.200 0.030 0.000 2.320 142 E HA -0.221 4.165 4.350 0.061 0.000 0.234 142 E C 0.886 177.519 176.600 0.054 0.000 1.183 142 E CA 0.696 57.173 56.400 0.127 0.000 0.713 142 E CB -1.913 27.856 29.700 0.114 0.000 1.226 142 E HN 0.688 nan 8.360 nan 0.000 0.382 143 Q N -1.172 118.589 119.800 -0.065 0.000 2.403 143 Q HA 0.104 4.481 4.340 0.061 0.000 0.203 143 Q C 0.212 176.148 176.000 -0.107 0.000 0.932 143 Q CA 0.308 55.963 55.803 -0.246 0.000 0.945 143 Q CB 0.243 28.512 28.738 -0.783 0.000 1.045 143 Q HN 0.201 nan 8.270 nan 0.000 0.511 144 F N 0.490 120.562 119.950 0.203 0.000 2.394 144 F HA 0.091 4.656 4.527 0.063 0.000 0.340 144 F C 1.054 176.955 175.800 0.169 0.000 1.105 144 F CA -0.750 57.409 58.000 0.265 0.000 1.124 144 F CB 0.974 40.132 39.000 0.265 0.000 1.145 144 F HN -0.130 nan 8.300 nan 0.000 0.505 145 D N 1.604 122.195 120.400 0.319 0.000 2.149 145 D HA -0.184 4.493 4.640 0.061 0.000 0.198 145 D C 0.666 176.900 176.300 -0.110 0.000 0.990 145 D CA 1.922 55.964 54.000 0.070 0.000 0.839 145 D CB -0.140 40.687 40.800 0.045 0.000 0.948 145 D HN 0.300 nan 8.370 nan 0.000 0.460 146 F N -0.371 119.677 119.950 0.163 0.000 2.942 146 F HA 0.390 4.953 4.527 0.061 0.000 0.324 146 F C 1.831 177.703 175.800 0.120 0.000 1.265 146 F CA -0.724 57.340 58.000 0.107 0.000 1.255 146 F CB 0.478 39.519 39.000 0.067 0.000 1.048 146 F HN -0.166 nan 8.300 nan 0.000 0.512 147 G N 0.258 109.218 108.800 0.266 0.000 2.596 147 G HA2 -0.430 3.567 3.960 0.061 0.000 0.223 147 G HA3 -0.430 3.567 3.960 0.061 0.000 0.223 147 G C 1.506 176.504 174.900 0.163 0.000 1.120 147 G CA 1.652 46.896 45.100 0.240 0.000 0.752 147 G HN 0.446 nan 8.290 nan 0.000 0.596 148 D N 0.037 120.517 120.400 0.133 0.000 2.158 148 D HA -0.113 4.564 4.640 0.061 0.000 0.197 148 D C 2.371 178.725 176.300 0.090 0.000 0.995 148 D CA 1.222 55.277 54.000 0.093 0.000 0.846 148 D CB -0.040 40.811 40.800 0.084 0.000 0.941 148 D HN 0.261 nan 8.370 nan 0.000 0.456 149 E N -0.234 120.038 120.200 0.120 0.000 2.118 149 E HA -0.130 4.257 4.350 0.061 0.000 0.195 149 E C 0.548 177.185 176.600 0.062 0.000 0.992 149 E CA 0.334 56.789 56.400 0.091 0.000 0.804 149 E CB -0.283 29.471 29.700 0.090 0.000 0.741 149 E HN 0.387 nan 8.360 nan 0.000 0.458 150 I N 0.826 121.417 120.570 0.035 0.000 2.662 150 I HA -0.162 4.045 4.170 0.061 0.000 0.285 150 I C 1.225 177.353 176.117 0.019 0.000 1.161 150 I CA 0.229 61.526 61.300 -0.005 0.000 1.415 150 I CB 0.473 38.466 38.000 -0.012 0.000 1.385 150 I HN 0.011 nan 8.210 nan 0.000 0.552 151 C N 3.900 123.203 119.300 0.005 0.000 2.535 151 C HA 0.667 5.164 4.460 0.061 0.000 0.310 151 C C 1.129 175.909 174.990 -0.350 0.000 1.344 151 C CA 0.407 59.400 59.018 -0.042 0.000 1.831 151 C CB -0.758 27.076 27.740 0.157 0.000 2.284 151 C HN 0.988 nan 8.230 nan 0.000 0.523 152 G N -0.580 107.909 108.800 -0.518 0.000 2.317 152 G HA2 0.563 4.560 3.960 0.061 0.000 0.293 152 G HA3 0.563 4.560 3.960 0.061 0.000 0.293 152 G C -2.132 172.421 174.900 -0.578 0.000 1.287 152 G CA 0.256 44.881 45.100 -0.791 0.000 0.850 152 G HN 0.619 nan 8.290 nan 0.000 0.515 153 A N -1.390 121.255 122.820 -0.293 0.000 2.469 153 A HA 0.938 5.295 4.320 0.061 0.000 0.299 153 A C -1.241 176.596 177.584 0.422 0.000 1.098 153 A CA -0.696 51.397 52.037 0.093 0.000 0.737 153 A CB 2.198 21.325 19.000 0.211 0.000 1.312 153 A HN 1.774 nan 8.150 nan 0.000 0.414 154 V N 0.925 121.109 119.914 0.450 0.000 2.711 154 V HA 0.499 4.656 4.120 0.061 0.000 0.304 154 V C -0.829 175.405 176.094 0.234 0.000 1.097 154 V CA -0.594 61.918 62.300 0.353 0.000 0.906 154 V CB 1.568 33.525 31.823 0.224 0.000 1.015 154 V HN 1.017 nan 8.190 nan 0.000 0.427 155 V N 4.751 124.573 119.914 -0.154 0.000 2.398 155 V HA 0.706 4.863 4.120 0.061 0.000 0.286 155 V C 0.008 176.033 176.094 -0.116 0.000 1.026 155 V CA 0.259 62.438 62.300 -0.201 0.000 0.868 155 V CB 2.008 33.397 31.823 -0.723 0.000 0.982 155 V HN 0.936 nan 8.190 nan 0.000 0.443 156 S N 5.458 121.169 115.700 0.019 0.000 2.449 156 S HA 0.605 5.112 4.470 0.061 0.000 0.310 156 S C -0.555 174.071 174.600 0.043 0.000 1.096 156 S CA -0.463 57.759 58.200 0.037 0.000 1.095 156 S CB 1.635 64.897 63.200 0.103 0.000 1.007 156 S HN 0.657 nan 8.310 nan 0.000 0.474 157 V N 5.294 125.224 119.914 0.028 0.000 2.394 157 V HA 0.564 4.721 4.120 0.061 0.000 0.282 157 V C 0.161 176.283 176.094 0.047 0.000 1.031 157 V CA -0.419 61.906 62.300 0.041 0.000 0.881 157 V CB 1.013 32.860 31.823 0.039 0.000 0.982 157 V HN 0.728 nan 8.190 nan 0.000 0.451 158 R N 2.369 122.902 120.500 0.055 0.000 2.987 158 R HA 0.405 4.782 4.340 0.061 0.000 0.248 158 R C 0.705 177.035 176.300 0.050 0.000 1.264 158 R CA -0.962 55.170 56.100 0.054 0.000 1.026 158 R CB 0.587 30.925 30.300 0.063 0.000 1.286 158 R HN 0.598 nan 8.270 nan 0.000 0.483 159 Q N 1.657 121.485 119.800 0.046 0.000 1.906 159 Q HA -0.229 4.148 4.340 0.061 0.000 0.221 159 Q C 0.890 176.917 176.000 0.044 0.000 1.021 159 Q CA 3.226 59.054 55.803 0.041 0.000 0.880 159 Q CB -0.411 28.351 28.738 0.039 0.000 0.966 159 Q HN 0.618 nan 8.270 nan 0.000 0.418 160 K N 0.379 120.808 120.400 0.048 0.000 2.699 160 K HA 0.334 4.691 4.320 0.061 0.000 0.210 160 K C -0.214 176.423 176.600 0.062 0.000 1.076 160 K CA 0.410 56.728 56.287 0.051 0.000 1.109 160 K CB -0.206 32.322 32.500 0.046 0.000 0.862 160 K HN 0.646 nan 8.250 nan 0.000 0.470 161 Q N -1.817 118.023 119.800 0.068 0.000 2.647 161 Q HA 0.482 4.859 4.340 0.061 0.000 0.283 161 Q C -1.706 174.346 176.000 0.087 0.000 0.943 161 Q CA -0.960 54.893 55.803 0.083 0.000 0.813 161 Q CB 0.970 29.760 28.738 0.087 0.000 1.477 161 Q HN 0.170 nan 8.270 nan 0.000 0.393 162 E N 0.854 121.117 120.200 0.105 0.000 2.272 162 E HA 0.556 4.942 4.350 0.061 0.000 0.269 162 E C -1.298 175.384 176.600 0.136 0.000 0.877 162 E CA -0.935 55.530 56.400 0.109 0.000 0.755 162 E CB 2.546 32.311 29.700 0.108 0.000 1.192 162 E HN 0.414 nan 8.360 nan 0.000 0.422 163 R N 1.183 121.768 120.500 0.142 0.000 2.686 163 R HA 0.577 4.954 4.340 0.061 0.000 0.286 163 R C -1.036 175.401 176.300 0.228 0.000 0.969 163 R CA -0.899 55.309 56.100 0.180 0.000 0.898 163 R CB 2.165 32.575 30.300 0.182 0.000 1.183 163 R HN 0.188 nan 8.270 nan 0.000 0.456 164 V N 1.711 121.810 119.914 0.308 0.000 2.448 164 V HA 0.722 4.878 4.120 0.061 0.000 0.295 164 V C -0.395 176.038 176.094 0.565 0.000 1.025 164 V CA -0.681 61.896 62.300 0.461 0.000 0.859 164 V CB 1.557 33.728 31.823 0.581 0.000 0.988 164 V HN 0.942 nan 8.190 nan 0.000 0.431 165 A N 5.311 128.426 122.820 0.492 0.000 2.393 165 A HA 0.881 5.238 4.320 0.061 0.000 0.306 165 A C -1.088 176.667 177.584 0.284 0.000 1.050 165 A CA -0.542 51.736 52.037 0.402 0.000 0.724 165 A CB 1.464 20.764 19.000 0.500 0.000 1.248 165 A HN 0.884 nan 8.150 nan 0.000 0.424 166 I N 1.667 122.230 120.570 -0.012 0.000 2.378 166 I HA 0.604 4.810 4.170 0.061 0.000 0.291 166 I C -1.360 174.922 176.117 0.276 0.000 0.992 166 I CA -0.758 60.498 61.300 -0.075 0.000 1.154 166 I CB 0.788 38.382 38.000 -0.678 0.000 1.315 166 I HN 0.690 nan 8.210 nan 0.000 0.448 167 W N 6.092 127.352 121.300 -0.066 0.000 2.417 167 W HA 0.514 5.204 4.660 0.049 0.000 0.317 167 W C 0.207 176.742 176.519 0.026 0.000 1.121 167 W CA -0.727 56.647 57.345 0.048 0.000 1.208 167 W CB 1.503 31.059 29.460 0.161 0.000 1.253 167 W HN 0.475 nan 8.180 nan 0.000 0.533 168 T N -0.953 113.750 114.554 0.248 0.000 2.942 168 T HA 0.483 4.870 4.350 0.061 0.000 0.289 168 T C 0.715 175.509 174.700 0.156 0.000 1.044 168 T CA -0.848 61.358 62.100 0.178 0.000 1.023 168 T CB 2.576 71.556 68.868 0.187 0.000 1.123 168 T HN 0.366 nan 8.240 nan 0.000 0.512 169 K N 0.366 120.837 120.400 0.117 0.000 2.029 169 K HA 0.129 4.486 4.320 0.061 0.000 0.205 169 K C 0.338 176.980 176.600 0.070 0.000 1.042 169 K CA 0.663 57.012 56.287 0.103 0.000 0.949 169 K CB 0.068 32.620 32.500 0.086 0.000 0.740 169 K HN 0.514 nan 8.250 nan 0.000 0.442 170 N N 0.457 119.185 118.700 0.047 0.000 2.564 170 N HA 0.168 4.945 4.740 0.061 0.000 0.248 170 N C -0.243 175.274 175.510 0.012 0.000 0.986 170 N CA -0.030 53.034 53.050 0.024 0.000 0.921 170 N CB 1.895 40.392 38.487 0.016 0.000 1.136 170 N HN 0.097 nan 8.380 nan 0.000 0.509 171 A N 1.870 124.718 122.820 0.047 0.000 2.015 171 A HA -0.021 4.336 4.320 0.061 0.000 0.219 171 A C 2.008 179.647 177.584 0.093 0.000 1.163 171 A CA 1.479 53.585 52.037 0.115 0.000 0.646 171 A CB -0.124 18.970 19.000 0.157 0.000 0.806 171 A HN 0.632 nan 8.150 nan 0.000 0.448 172 A N -0.109 122.734 122.820 0.039 0.000 2.172 172 A HA -0.085 4.272 4.320 0.061 0.000 0.216 172 A C 1.229 178.821 177.584 0.012 0.000 1.154 172 A CA 0.988 53.047 52.037 0.038 0.000 0.701 172 A CB -0.469 18.538 19.000 0.011 0.000 0.789 172 A HN 0.432 nan 8.150 nan 0.000 0.465 173 N N 0.511 119.189 118.700 -0.037 0.000 2.719 173 N HA 0.087 4.863 4.740 0.061 0.000 0.243 173 N C 0.647 176.016 175.510 -0.236 0.000 1.104 173 N CA 0.044 53.027 53.050 -0.111 0.000 0.981 173 N CB 0.466 38.883 38.487 -0.116 0.000 1.290 173 N HN 0.550 nan 8.380 nan 0.000 0.513 174 E N 2.909 122.949 120.200 -0.267 0.000 2.085 174 E HA -0.201 4.186 4.350 0.061 0.000 0.194 174 E C 1.484 177.773 176.600 -0.519 0.000 0.994 174 E CA 1.404 57.449 56.400 -0.592 0.000 0.801 174 E CB 0.096 29.499 29.700 -0.495 0.000 0.743 174 E HN 0.629 nan 8.360 nan 0.000 0.453 175 A N 1.272 123.883 122.820 -0.348 0.000 1.865 175 A HA -0.189 4.167 4.320 0.061 0.000 0.217 175 A C 2.457 179.713 177.584 -0.547 0.000 1.191 175 A CA 2.257 54.107 52.037 -0.311 0.000 0.623 175 A CB -1.108 17.796 19.000 -0.160 0.000 0.826 175 A HN 0.454 nan 8.150 nan 0.000 0.444 176 A N -1.279 121.054 122.820 -0.811 0.000 1.858 176 A HA -0.191 4.166 4.320 0.061 0.000 0.216 176 A C 2.126 179.256 177.584 -0.756 0.000 1.190 176 A CA 1.797 52.944 52.037 -1.483 0.000 0.617 176 A CB -0.566 17.787 19.000 -1.078 0.000 0.827 176 A HN 0.505 nan 8.150 nan 0.000 0.443 177 Q N -0.262 119.247 119.800 -0.486 0.000 2.096 177 Q HA -0.137 4.240 4.340 0.061 0.000 0.204 177 Q C 2.127 178.108 176.000 -0.033 0.000 0.982 177 Q CA 1.163 56.808 55.803 -0.263 0.000 0.850 177 Q CB -0.620 27.771 28.738 -0.578 0.000 0.901 177 Q HN 0.633 nan 8.270 nan 0.000 0.422 178 I N 0.599 121.052 120.570 -0.195 0.000 2.264 178 I HA -0.207 3.999 4.170 0.061 0.000 0.248 178 I C 2.422 178.434 176.117 -0.175 0.000 1.111 178 I CA 1.279 62.500 61.300 -0.133 0.000 1.382 178 I CB -1.273 36.618 38.000 -0.182 0.000 1.060 178 I HN 0.179 nan 8.210 nan 0.000 0.418 179 S N 0.979 116.574 115.700 -0.175 0.000 2.357 179 S HA -0.087 4.420 4.470 0.061 0.000 0.221 179 S C 2.079 176.684 174.600 0.007 0.000 1.031 179 S CA 0.705 58.878 58.200 -0.044 0.000 0.982 179 S CB -0.004 63.267 63.200 0.118 0.000 0.853 179 S HN 0.231 nan 8.310 nan 0.000 0.458 180 I N 2.000 122.570 120.570 -0.000 0.000 2.163 180 I HA -0.114 4.093 4.170 0.061 0.000 0.243 180 I C 2.758 178.810 176.117 -0.108 0.000 1.085 180 I CA 1.661 63.010 61.300 0.082 0.000 1.347 180 I CB -2.076 35.930 38.000 0.009 0.000 1.044 180 I HN 0.492 nan 8.210 nan 0.000 0.408 181 G N 0.736 109.182 108.800 -0.591 0.000 2.421 181 G HA2 -0.280 3.717 3.960 0.061 0.000 0.216 181 G HA3 -0.280 3.717 3.960 0.061 0.000 0.216 181 G C 1.837 176.464 174.900 -0.454 0.000 1.171 181 G CA 0.849 45.264 45.100 -1.141 0.000 0.775 181 G HN 0.343 nan 8.290 nan 0.000 0.543 182 K N 0.001 120.203 120.400 -0.330 0.000 2.026 182 K HA -0.099 4.257 4.320 0.061 0.000 0.208 182 K C 2.650 179.127 176.600 -0.205 0.000 1.048 182 K CA 1.441 57.602 56.287 -0.209 0.000 0.929 182 K CB -0.207 32.199 32.500 -0.157 0.000 0.713 182 K HN 0.344 nan 8.250 nan 0.000 0.439 183 Q N -0.786 118.888 119.800 -0.209 0.000 2.124 183 Q HA -0.215 4.162 4.340 0.061 0.000 0.202 183 Q C 1.812 177.434 176.000 -0.629 0.000 0.977 183 Q CA 1.589 57.066 55.803 -0.543 0.000 0.850 183 Q CB -0.228 28.225 28.738 -0.476 0.000 0.901 183 Q HN 0.474 nan 8.270 nan 0.000 0.429 184 W N 2.057 123.257 121.300 -0.165 0.000 2.358 184 W HA -0.164 4.529 4.660 0.056 0.000 0.303 184 W C 1.628 178.148 176.519 0.002 0.000 1.208 184 W CA 1.288 58.710 57.345 0.128 0.000 1.274 184 W CB -0.062 29.514 29.460 0.193 0.000 1.138 184 W HN -0.068 nan 8.180 nan 0.000 0.515 185 K N -0.132 120.194 120.400 -0.123 0.000 2.057 185 K HA -0.224 4.133 4.320 0.061 0.000 0.207 185 K C 1.970 178.490 176.600 -0.133 0.000 1.049 185 K CA 1.689 57.862 56.287 -0.189 0.000 0.931 185 K CB -0.579 31.871 32.500 -0.083 0.000 0.714 185 K HN 0.328 nan 8.250 nan 0.000 0.440 186 E N 0.805 120.879 120.200 -0.209 0.000 2.051 186 E HA -0.174 4.213 4.350 0.061 0.000 0.192 186 E C 1.867 178.412 176.600 -0.091 0.000 0.991 186 E CA 1.117 57.395 56.400 -0.203 0.000 0.799 186 E CB -0.135 29.356 29.700 -0.348 0.000 0.748 186 E HN 0.310 nan 8.360 nan 0.000 0.449 187 F N 0.633 120.552 119.950 -0.051 0.000 2.171 187 F HA -0.150 4.412 4.527 0.059 0.000 0.300 187 F C 2.071 177.829 175.800 -0.069 0.000 1.090 187 F CA 0.390 58.346 58.000 -0.074 0.000 1.293 187 F CB 0.054 39.033 39.000 -0.034 0.000 1.013 187 F HN 0.069 nan 8.300 nan 0.000 0.486 188 L N -0.408 120.899 121.223 0.140 0.000 2.592 188 L HA 0.056 4.433 4.340 0.061 0.000 0.227 188 L C 0.116 177.133 176.870 0.245 0.000 1.127 188 L CA 0.108 55.073 54.840 0.208 0.000 0.884 188 L CB -0.596 41.495 42.059 0.053 0.000 1.065 188 L HN 0.115 nan 8.230 nan 0.000 0.457 189 D N 0.050 120.523 120.400 0.122 0.000 2.723 189 D HA -0.296 4.381 4.640 0.061 0.000 0.236 189 D C -0.329 176.072 176.300 0.168 0.000 1.138 189 D CA 0.594 54.660 54.000 0.110 0.000 0.676 189 D CB -1.198 39.669 40.800 0.111 0.000 1.069 189 D HN 0.303 nan 8.370 nan 0.000 0.430 190 Y N -0.642 119.627 120.300 -0.051 0.000 2.308 190 Y HA 0.516 5.107 4.550 0.067 0.000 0.329 190 Y C 1.317 177.161 175.900 -0.093 0.000 1.111 190 Y CA 0.596 58.630 58.100 -0.109 0.000 1.179 190 Y CB 1.086 39.342 38.460 -0.340 0.000 1.201 190 Y HN 0.038 nan 8.280 nan 0.000 0.483 191 K N 2.651 122.765 120.400 -0.478 0.000 2.380 191 K HA 0.232 4.589 4.320 0.061 0.000 0.198 191 K C -0.203 176.159 176.600 -0.398 0.000 1.070 191 K CA 0.519 56.609 56.287 -0.328 0.000 1.040 191 K CB -0.178 32.197 32.500 -0.208 0.000 0.903 191 K HN 0.683 nan 8.250 nan 0.000 0.549 192 D N 0.922 120.846 120.400 -0.795 0.000 2.304 192 D HA 0.245 4.921 4.640 0.061 0.000 0.247 192 D C -0.157 176.098 176.300 -0.075 0.000 1.089 192 D CA -0.135 53.616 54.000 -0.415 0.000 0.910 192 D CB 1.490 42.037 40.800 -0.422 0.000 1.199 192 D HN 0.178 nan 8.370 nan 0.000 0.426 193 S N 0.284 116.003 115.700 0.032 0.000 2.568 193 S HA 0.306 4.813 4.470 0.061 0.000 0.282 193 S C 0.555 175.296 174.600 0.235 0.000 1.338 193 S CA -0.363 57.911 58.200 0.123 0.000 1.045 193 S CB 0.069 63.331 63.200 0.104 0.000 0.873 193 S HN 0.372 nan 8.310 nan 0.000 0.516 194 I N -1.070 119.677 120.570 0.294 0.000 3.108 194 I HA 0.988 5.195 4.170 0.061 0.000 0.312 194 I C 0.114 176.548 176.117 0.527 0.000 1.095 194 I CA -1.262 60.280 61.300 0.403 0.000 1.000 194 I CB 2.029 40.302 38.000 0.455 0.000 1.229 194 I HN 0.610 nan 8.210 nan 0.000 0.454 195 G N 1.504 110.606 108.800 0.503 0.000 2.498 195 G HA2 0.652 4.648 3.960 0.061 0.000 0.312 195 G HA3 0.652 4.648 3.960 0.061 0.000 0.312 195 G C -2.107 172.864 174.900 0.117 0.000 1.230 195 G CA -0.550 44.765 45.100 0.358 0.000 0.968 195 G HN 0.571 nan 8.290 nan 0.000 0.481 196 F N 1.433 121.054 119.950 -0.549 0.000 2.426 196 F HA 0.679 5.247 4.527 0.068 0.000 0.348 196 F C -0.392 175.038 175.800 -0.616 0.000 1.124 196 F CA -1.245 56.138 58.000 -1.028 0.000 1.008 196 F CB 1.287 39.276 39.000 -1.684 0.000 1.139 196 F HN 0.199 nan 8.300 nan 0.000 0.452 197 I N 7.117 127.078 120.570 -1.015 0.000 2.355 197 I HA 0.280 4.487 4.170 0.061 0.000 0.288 197 I C -0.602 174.899 176.117 -1.026 0.000 0.999 197 I CA -1.073 59.763 61.300 -0.774 0.000 1.163 197 I CB 1.564 39.267 38.000 -0.495 0.000 1.316 197 I HN 0.234 nan 8.210 nan 0.000 0.454 198 V N 5.996 125.438 119.914 -0.787 0.000 2.763 198 V HA -0.075 4.082 4.120 0.061 0.000 0.306 198 V C 1.476 177.142 176.094 -0.713 0.000 1.059 198 V CA -0.013 61.857 62.300 -0.716 0.000 1.138 198 V CB 0.250 31.813 31.823 -0.434 0.000 0.940 198 V HN 0.683 nan 8.190 nan 0.000 0.489 199 H N 1.969 120.617 119.070 -0.702 0.000 2.421 199 H HA -0.080 4.515 4.556 0.066 0.000 0.298 199 H C 2.047 176.865 175.328 -0.850 0.000 1.087 199 H CA 1.549 57.017 56.048 -0.967 0.000 1.330 199 H CB 0.157 29.407 29.762 -0.852 0.000 1.388 199 H HN 0.657 nan 8.280 nan 0.000 0.526 200 E N 0.580 120.530 120.200 -0.417 0.000 2.204 200 E HA -0.117 4.270 4.350 0.061 0.000 0.195 200 E C 1.292 177.678 176.600 -0.357 0.000 0.990 200 E CA 0.786 56.986 56.400 -0.335 0.000 0.821 200 E CB 0.070 29.635 29.700 -0.225 0.000 0.750 200 E HN 0.541 nan 8.360 nan 0.000 0.477 201 D N -0.012 120.152 120.400 -0.394 0.000 2.249 201 D HA 0.017 4.694 4.640 0.061 0.000 0.205 201 D C 1.731 177.797 176.300 -0.390 0.000 0.962 201 D CA 0.867 54.665 54.000 -0.338 0.000 0.860 201 D CB -0.067 40.548 40.800 -0.308 0.000 0.955 201 D HN 0.102 nan 8.370 nan 0.000 0.505 202 A N 0.974 123.446 122.820 -0.579 0.000 2.015 202 A HA -0.147 4.209 4.320 0.061 0.000 0.219 202 A C 1.977 179.151 177.584 -0.683 0.000 1.163 202 A CA 1.014 52.654 52.037 -0.662 0.000 0.646 202 A CB -0.277 18.133 19.000 -0.983 0.000 0.806 202 A HN 0.084 nan 8.150 nan 0.000 0.448 203 K N -0.358 119.601 120.400 -0.735 0.000 2.209 203 K HA -0.041 4.316 4.320 0.061 0.000 0.204 203 K C 0.426 176.917 176.600 -0.181 0.000 1.048 203 K CA 0.231 56.284 56.287 -0.390 0.000 0.940 203 K CB -0.070 32.252 32.500 -0.297 0.000 0.729 203 K HN 0.197 nan 8.250 nan 0.000 0.451 204 R N 1.300 121.680 120.500 -0.201 0.000 2.633 204 R HA -0.050 4.326 4.340 0.061 0.000 0.357 204 R C 1.015 177.267 176.300 -0.079 0.000 0.923 204 R CA 0.374 56.398 56.100 -0.125 0.000 1.046 204 R CB 0.001 30.221 30.300 -0.134 0.000 0.924 204 R HN 0.344 nan 8.270 nan 0.000 0.413 205 S N 2.044 117.716 115.700 -0.046 0.000 2.558 205 S HA -0.110 4.397 4.470 0.061 0.000 0.217 205 S C 1.444 176.032 174.600 -0.020 0.000 0.975 205 S CA 0.706 58.894 58.200 -0.019 0.000 0.912 205 S CB 0.142 63.340 63.200 -0.003 0.000 0.776 205 S HN 0.564 nan 8.310 nan 0.000 0.526 206 D N -0.012 120.369 120.400 -0.032 0.000 2.137 206 D HA 0.099 4.776 4.640 0.061 0.000 0.202 206 D C 0.600 176.883 176.300 -0.029 0.000 0.970 206 D CA 1.026 55.009 54.000 -0.028 0.000 0.837 206 D CB 0.243 41.023 40.800 -0.033 0.000 0.981 206 D HN 0.200 nan 8.370 nan 0.000 0.475 207 K N -1.111 119.265 120.400 -0.040 0.000 2.536 207 K HA 0.565 4.922 4.320 0.061 0.000 0.269 207 K C -0.612 175.958 176.600 -0.050 0.000 0.965 207 K CA -0.501 55.763 56.287 -0.039 0.000 0.860 207 K CB 1.918 34.394 32.500 -0.040 0.000 1.423 207 K HN -0.017 nan 8.250 nan 0.000 0.438 208 G N 3.106 111.882 108.800 -0.040 0.000 2.353 208 G HA2 0.211 4.208 3.960 0.061 0.000 0.239 208 G HA3 0.211 4.208 3.960 0.061 0.000 0.239 208 G C -2.028 172.827 174.900 -0.075 0.000 1.295 208 G CA -0.576 44.496 45.100 -0.047 0.000 0.884 208 G HN 0.492 nan 8.290 nan 0.000 0.537 209 P HA 0.230 nan 4.420 nan 0.000 0.276 209 P C -0.643 176.580 177.300 -0.129 0.000 1.230 209 P CA -0.300 62.712 63.100 -0.146 0.000 0.776 209 P CB 1.363 32.939 31.700 -0.205 0.000 0.888 210 K N 2.975 123.293 120.400 -0.137 0.000 2.201 210 K HA 0.253 4.610 4.320 0.061 0.000 0.278 210 K C 0.332 176.839 176.600 -0.155 0.000 1.027 210 K CA -0.534 55.683 56.287 -0.116 0.000 0.909 210 K CB 0.739 33.180 32.500 -0.099 0.000 1.062 210 K HN 0.471 nan 8.250 nan 0.000 0.465 211 N N 1.864 120.489 118.700 -0.124 0.000 2.412 211 N HA -0.088 4.689 4.740 0.061 0.000 0.258 211 N C 1.137 176.534 175.510 -0.188 0.000 1.236 211 N CA -0.028 52.933 53.050 -0.148 0.000 0.882 211 N CB 0.635 39.094 38.487 -0.046 0.000 1.066 211 N HN 0.315 nan 8.380 nan 0.000 0.465 212 R N 2.920 123.228 120.500 -0.321 0.000 2.075 212 R HA 0.056 4.433 4.340 0.061 0.000 0.226 212 R C -0.427 175.566 176.300 -0.511 0.000 1.114 212 R CA 1.579 57.368 56.100 -0.518 0.000 0.972 212 R CB 0.173 29.993 30.300 -0.800 0.000 0.869 212 R HN 0.644 nan 8.270 nan 0.000 0.437 213 Y N -2.299 117.996 120.300 -0.008 0.000 2.665 213 Y HA 0.545 5.132 4.550 0.061 0.000 0.336 213 Y C -0.600 175.411 175.900 0.184 0.000 1.085 213 Y CA -1.440 56.700 58.100 0.066 0.000 1.096 213 Y CB 2.552 41.047 38.460 0.057 0.000 1.301 213 Y HN -0.290 nan 8.280 nan 0.000 0.493 214 T N 1.820 116.671 114.554 0.495 0.000 3.172 214 T HA 0.542 4.929 4.350 0.061 0.000 0.320 214 T C -1.084 173.845 174.700 0.381 0.000 1.085 214 T CA -0.770 61.611 62.100 0.468 0.000 1.052 214 T CB 1.224 70.251 68.868 0.266 0.000 1.107 214 T HN 0.634 nan 8.240 nan 0.000 0.458 215 V N 0.000 120.108 119.914 0.324 0.000 2.409 215 V HA 0.000 4.157 4.120 0.061 0.000 0.244 215 V CA 0.000 62.335 62.300 0.059 0.000 1.235 215 V CB 0.000 31.694 31.823 -0.215 0.000 1.184 215 V HN 0.000 nan 8.190 nan 0.000 0.556