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 1ogj_1_A DATA FIRST_RESID 9 DATA SEQUENCE DVPVNLYRPN APFIGKVISN EPLVKEGGIG IVQHIKFDLT GGNLKYIEGQ DATA SEQUENCE SIGIIPPGVD KNGKPEKLRL YSIASTRHGD DVDDKTISLC VRQLEYKHPE DATA SEQUENCE SGETVYGVCS TYLTHIEPGS EVKITGPVGK EMLLPDDPEA NVIMLATGTG DATA SEQUENCE IAPMRTYLWR MFKDAERAAN PEYQFKGFSW LVFGVPTTPN ILYKEELEEI DATA SEQUENCE QQKYPDNFRL TYAISREQKN PQGGRMYIQD RVAEHADQLW QLIKNQKTHT DATA SEQUENCE YICGPRGMEE GIDAALSAAA AKEGVTWSDY QKDLKKAGRW HVETY 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.287 176.300 -0.021 0.000 2.045 9 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 9 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 10 V N 4.363 124.268 119.914 -0.015 0.000 2.485 10 V HA 0.314 4.433 4.120 -0.001 0.000 0.287 10 V C -1.850 174.239 176.094 -0.008 0.000 1.022 10 V CA -0.619 61.674 62.300 -0.012 0.000 1.067 10 V CB 0.638 32.462 31.823 0.001 0.000 0.967 10 V HN 0.218 nan 8.190 nan 0.000 0.479 11 P HA 0.283 nan 4.420 nan 0.000 0.271 11 P C -0.982 176.325 177.300 0.010 0.000 1.216 11 P CA 0.036 63.134 63.100 -0.003 0.000 0.771 11 P CB 1.260 32.961 31.700 0.002 0.000 0.864 12 V N 3.115 123.030 119.914 0.001 0.000 2.817 12 V HA 0.223 4.343 4.120 -0.001 0.000 0.303 12 V C -0.006 176.085 176.094 -0.005 0.000 1.151 12 V CA -0.899 61.405 62.300 0.006 0.000 0.929 12 V CB 1.555 33.381 31.823 0.005 0.000 1.030 12 V HN 0.627 nan 8.190 nan 0.000 0.427 13 N N 3.001 121.705 118.700 0.006 0.000 2.705 13 N HA -0.175 4.565 4.740 -0.001 0.000 0.255 13 N C 0.677 176.163 175.510 -0.039 0.000 1.008 13 N CA 0.643 53.693 53.050 0.001 0.000 0.742 13 N CB -0.539 37.945 38.487 -0.004 0.000 0.906 13 N HN 0.698 nan 8.380 nan 0.000 0.541 14 L N -1.575 119.617 121.223 -0.051 0.000 2.217 14 L HA -0.026 4.313 4.340 -0.001 0.000 0.211 14 L C 0.148 176.748 176.870 -0.449 0.000 1.107 14 L CA 1.151 55.864 54.840 -0.212 0.000 0.783 14 L CB -0.041 41.922 42.059 -0.161 0.000 0.919 14 L HN 0.227 nan 8.230 nan 0.000 0.442 15 Y N -0.903 119.402 120.300 0.008 0.000 2.406 15 Y HA 0.492 5.042 4.550 0.001 0.000 0.340 15 Y C -0.068 175.844 175.900 0.020 0.000 0.975 15 Y CA -0.979 57.139 58.100 0.031 0.000 1.056 15 Y CB 1.403 39.903 38.460 0.068 0.000 1.210 15 Y HN -0.160 nan 8.280 nan 0.000 0.448 16 R N 3.015 123.608 120.500 0.154 0.000 2.873 16 R HA 0.401 4.740 4.340 -0.001 0.000 0.264 16 R C -2.034 174.318 176.300 0.086 0.000 1.026 16 R CA -2.069 54.083 56.100 0.088 0.000 1.002 16 R CB 1.064 31.390 30.300 0.044 0.000 1.174 16 R HN 0.303 nan 8.270 nan 0.000 0.488 17 P HA -0.230 nan 4.420 nan 0.000 0.216 17 P C 0.524 177.844 177.300 0.033 0.000 1.150 17 P CA 1.374 64.495 63.100 0.035 0.000 0.843 17 P CB 0.067 31.778 31.700 0.019 0.000 0.787 18 N N -0.282 118.438 118.700 0.034 0.000 2.459 18 N HA -0.033 4.706 4.740 -0.001 0.000 0.181 18 N C 0.379 175.914 175.510 0.041 0.000 1.046 18 N CA 1.040 54.108 53.050 0.029 0.000 0.904 18 N CB -0.068 38.432 38.487 0.022 0.000 0.964 18 N HN 0.011 nan 8.380 nan 0.000 0.444 19 A N 1.112 123.974 122.820 0.069 0.000 3.422 19 A HA 0.350 4.669 4.320 -0.001 0.000 0.271 19 A C -2.706 174.982 177.584 0.173 0.000 1.104 19 A CA -0.993 51.104 52.037 0.099 0.000 0.899 19 A CB 0.739 19.799 19.000 0.099 0.000 1.309 19 A HN 0.118 nan 8.150 nan 0.000 0.580 20 P HA 0.292 nan 4.420 nan 0.000 0.273 20 P C -0.347 176.973 177.300 0.034 0.000 1.250 20 P CA -0.199 62.966 63.100 0.108 0.000 0.793 20 P CB 0.604 32.315 31.700 0.019 0.000 1.011 21 F N 1.669 121.397 119.950 -0.370 0.000 2.396 21 F HA 0.314 4.841 4.527 0.001 0.000 0.343 21 F C -0.025 175.585 175.800 -0.317 0.000 1.104 21 F CA -0.946 56.650 58.000 -0.673 0.000 1.161 21 F CB 0.230 38.431 39.000 -1.331 0.000 1.146 21 F HN 0.041 nan 8.300 nan 0.000 0.522 22 I N 6.447 126.320 120.570 -1.161 0.000 2.287 22 I HA 0.283 4.452 4.170 -0.001 0.000 0.290 22 I C 0.707 176.106 176.117 -1.196 0.000 1.069 22 I CA -0.186 60.611 61.300 -0.839 0.000 1.237 22 I CB -0.131 37.596 38.000 -0.455 0.000 1.418 22 I HN 0.708 nan 8.210 nan 0.000 0.481 23 G N 6.146 114.491 108.800 -0.758 0.000 2.511 23 G HA2 0.585 4.545 3.960 -0.001 0.000 0.316 23 G HA3 0.585 4.545 3.960 -0.001 0.000 0.316 23 G C -0.456 174.403 174.900 -0.067 0.000 1.210 23 G CA -0.590 44.324 45.100 -0.311 0.000 0.969 23 G HN 0.465 nan 8.290 nan 0.000 0.492 24 K N -0.313 120.130 120.400 0.071 0.000 2.324 24 K HA 0.437 4.756 4.320 -0.001 0.000 0.253 24 K C -0.829 175.823 176.600 0.088 0.000 0.932 24 K CA -0.709 55.614 56.287 0.062 0.000 0.799 24 K CB 2.786 35.300 32.500 0.023 0.000 1.154 24 K HN 0.223 nan 8.250 nan 0.000 0.425 25 V N 4.844 124.763 119.914 0.008 0.000 2.521 25 V HA 0.034 4.153 4.120 -0.001 0.000 0.286 25 V C 1.313 177.322 176.094 -0.142 0.000 1.034 25 V CA 0.442 62.636 62.300 -0.176 0.000 1.045 25 V CB 0.494 32.177 31.823 -0.233 0.000 0.974 25 V HN 0.757 nan 8.190 nan 0.000 0.480 26 I N 2.886 123.348 120.570 -0.179 0.000 2.729 26 I HA 0.084 4.253 4.170 -0.001 0.000 0.256 26 I C 0.869 176.916 176.117 -0.118 0.000 1.115 26 I CA 0.727 61.966 61.300 -0.101 0.000 1.446 26 I CB 0.517 38.483 38.000 -0.057 0.000 1.176 26 I HN 0.776 nan 8.210 nan 0.000 0.446 27 S N -0.337 115.257 115.700 -0.177 0.000 2.570 27 S HA 0.399 4.868 4.470 -0.001 0.000 0.270 27 S C -0.829 173.649 174.600 -0.204 0.000 1.149 27 S CA -0.829 57.286 58.200 -0.141 0.000 0.837 27 S CB 2.130 65.291 63.200 -0.064 0.000 1.124 27 S HN 0.257 nan 8.310 nan 0.000 0.465 28 N N 0.512 119.121 118.700 -0.153 0.000 2.581 28 N HA 0.304 5.043 4.740 -0.001 0.000 0.279 28 N C -1.680 173.773 175.510 -0.096 0.000 1.124 28 N CA -0.224 52.727 53.050 -0.164 0.000 0.833 28 N CB 1.167 39.537 38.487 -0.195 0.000 1.338 28 N HN 0.735 nan 8.380 nan 0.000 0.533 29 E N 2.868 123.041 120.200 -0.045 0.000 2.238 29 E HA 0.421 4.770 4.350 -0.001 0.000 0.267 29 E C -2.581 174.006 176.600 -0.023 0.000 0.887 29 E CA -2.038 54.350 56.400 -0.021 0.000 0.769 29 E CB 2.490 32.203 29.700 0.021 0.000 1.187 29 E HN 0.383 nan 8.360 nan 0.000 0.416 30 P HA 0.077 nan 4.420 nan 0.000 0.276 30 P C -0.119 177.146 177.300 -0.059 0.000 1.230 30 P CA 0.022 63.089 63.100 -0.055 0.000 0.776 30 P CB 1.195 32.859 31.700 -0.060 0.000 0.888 31 L N 1.967 123.141 121.223 -0.081 0.000 2.575 31 L HA 0.158 4.498 4.340 -0.001 0.000 0.228 31 L C 0.701 177.508 176.870 -0.105 0.000 1.075 31 L CA 0.122 54.878 54.840 -0.140 0.000 0.867 31 L CB 0.347 42.259 42.059 -0.244 0.000 1.097 31 L HN 0.104 nan 8.230 nan 0.000 0.485 32 V N 1.630 121.502 119.914 -0.069 0.000 2.385 32 V HA 0.156 4.276 4.120 -0.001 0.000 0.269 32 V C 0.354 176.421 176.094 -0.044 0.000 1.043 32 V CA -0.581 61.688 62.300 -0.052 0.000 0.906 32 V CB 0.944 32.747 31.823 -0.034 0.000 0.995 32 V HN 0.158 nan 8.190 nan 0.000 0.467 33 K N 3.241 123.616 120.400 -0.042 0.000 2.102 33 K HA 0.281 4.601 4.320 -0.001 0.000 0.244 33 K C 0.450 177.034 176.600 -0.028 0.000 1.021 33 K CA -0.559 55.708 56.287 -0.033 0.000 0.913 33 K CB 0.869 33.351 32.500 -0.029 0.000 1.062 33 K HN 0.865 nan 8.250 nan 0.000 0.485 34 E N -0.077 120.109 120.200 -0.023 0.000 2.502 34 E HA -0.001 4.348 4.350 -0.001 0.000 0.261 34 E C 0.569 177.157 176.600 -0.019 0.000 0.974 34 E CA 0.362 56.752 56.400 -0.018 0.000 0.936 34 E CB -0.031 29.660 29.700 -0.015 0.000 0.926 34 E HN 0.798 nan 8.360 nan 0.000 0.459 35 G N 2.035 110.826 108.800 -0.016 0.000 2.175 35 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.244 35 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.244 35 G C 0.462 175.350 174.900 -0.021 0.000 0.982 35 G CA -0.205 44.885 45.100 -0.017 0.000 0.641 35 G HN 0.958 nan 8.290 nan 0.000 0.527 36 G N -0.671 108.116 108.800 -0.023 0.000 2.547 36 G HA2 0.634 4.593 3.960 -0.001 0.000 0.291 36 G HA3 0.634 4.593 3.960 -0.001 0.000 0.291 36 G C -0.107 174.785 174.900 -0.012 0.000 1.211 36 G CA -0.817 44.267 45.100 -0.026 0.000 0.950 36 G HN 0.599 nan 8.290 nan 0.000 0.504 37 I N 1.088 121.652 120.570 -0.010 0.000 2.321 37 I HA 0.527 4.696 4.170 -0.001 0.000 0.291 37 I C 0.885 177.014 176.117 0.019 0.000 0.998 37 I CA 0.317 61.621 61.300 0.008 0.000 1.227 37 I CB 0.968 38.973 38.000 0.010 0.000 1.368 37 I HN 1.001 nan 8.210 nan 0.000 0.466 38 G N 6.415 115.235 108.800 0.033 0.000 2.760 38 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.246 38 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.246 38 G C -0.884 174.037 174.900 0.035 0.000 1.359 38 G CA -0.854 44.275 45.100 0.050 0.000 0.861 38 G HN 0.567 nan 8.290 nan 0.000 0.541 39 I N -0.159 120.439 120.570 0.047 0.000 2.447 39 I HA 0.539 4.709 4.170 -0.001 0.000 0.287 39 I C -0.187 175.944 176.117 0.023 0.000 1.023 39 I CA -1.010 60.300 61.300 0.018 0.000 1.083 39 I CB 2.088 40.094 38.000 0.010 0.000 1.245 39 I HN 0.425 nan 8.210 nan 0.000 0.434 40 V N 5.802 125.716 119.914 -0.001 0.000 2.525 40 V HA 0.409 4.528 4.120 -0.001 0.000 0.299 40 V C -0.577 175.502 176.094 -0.025 0.000 1.034 40 V CA -0.706 61.598 62.300 0.007 0.000 0.863 40 V CB 1.840 33.676 31.823 0.020 0.000 0.999 40 V HN 0.595 nan 8.190 nan 0.000 0.423 41 Q N 1.882 121.666 119.800 -0.027 0.000 2.306 41 Q HA 0.478 4.817 4.340 -0.001 0.000 0.265 41 Q C -0.972 175.029 176.000 0.001 0.000 1.022 41 Q CA -0.791 54.989 55.803 -0.039 0.000 0.853 41 Q CB 2.736 31.419 28.738 -0.092 0.000 1.327 41 Q HN 0.845 nan 8.270 nan 0.000 0.449 42 H N 1.666 120.697 119.070 -0.066 0.000 2.594 42 H HA 0.481 5.037 4.556 -0.001 0.000 0.304 42 H C -0.881 174.394 175.328 -0.088 0.000 1.068 42 H CA -0.175 55.863 56.048 -0.017 0.000 1.308 42 H CB 0.124 29.918 29.762 0.053 0.000 1.409 42 H HN 0.429 nan 8.280 nan 0.000 0.460 43 I N 5.133 125.460 120.570 -0.405 0.000 2.406 43 I HA 0.271 4.441 4.170 -0.001 0.000 0.290 43 I C -0.329 175.426 176.117 -0.603 0.000 0.999 43 I CA -0.818 60.192 61.300 -0.484 0.000 1.124 43 I CB 1.610 39.314 38.000 -0.493 0.000 1.289 43 I HN 0.443 nan 8.210 nan 0.000 0.441 44 K N 6.291 126.355 120.400 -0.560 0.000 2.206 44 K HA 0.625 4.944 4.320 -0.001 0.000 0.264 44 K C -1.566 174.746 176.600 -0.480 0.000 0.967 44 K CA -0.420 55.654 56.287 -0.354 0.000 0.844 44 K CB 1.103 33.533 32.500 -0.118 0.000 1.099 44 K HN 0.312 nan 8.250 nan 0.000 0.441 45 F N 1.415 121.331 119.950 -0.056 0.000 2.492 45 F HA 0.244 4.770 4.527 -0.001 0.000 0.327 45 F C 0.354 176.174 175.800 0.032 0.000 1.079 45 F CA -1.013 56.974 58.000 -0.021 0.000 0.967 45 F CB 1.245 40.229 39.000 -0.026 0.000 1.169 45 F HN 0.435 nan 8.300 nan 0.000 0.472 46 D N 2.198 122.738 120.400 0.234 0.000 2.312 46 D HA 0.252 4.891 4.640 -0.001 0.000 0.252 46 D C 0.309 176.777 176.300 0.280 0.000 1.150 46 D CA 0.166 54.281 54.000 0.191 0.000 0.870 46 D CB 1.091 41.971 40.800 0.134 0.000 1.153 46 D HN 0.547 nan 8.370 nan 0.000 0.457 47 L N 2.559 123.912 121.223 0.217 0.000 2.693 47 L HA 0.081 4.420 4.340 -0.001 0.000 0.235 47 L C 1.030 177.963 176.870 0.105 0.000 1.127 47 L CA -0.096 54.832 54.840 0.147 0.000 0.914 47 L CB 0.026 42.085 42.059 -0.000 0.000 1.193 47 L HN 0.412 nan 8.230 nan 0.000 0.502 48 T N -1.812 112.838 114.554 0.160 0.000 2.940 48 T HA 0.365 4.715 4.350 -0.001 0.000 0.309 48 T C 1.286 176.109 174.700 0.206 0.000 1.056 48 T CA 0.448 62.626 62.100 0.129 0.000 1.137 48 T CB 1.498 70.428 68.868 0.103 0.000 0.976 48 T HN 0.425 nan 8.240 nan 0.000 0.547 49 G N 1.376 110.269 108.800 0.156 0.000 2.232 49 G HA2 0.040 3.999 3.960 -0.001 0.000 0.226 49 G HA3 0.040 3.999 3.960 -0.001 0.000 0.226 49 G C 0.346 175.396 174.900 0.250 0.000 0.996 49 G CA -0.022 45.199 45.100 0.201 0.000 0.626 49 G HN 1.380 nan 8.290 nan 0.000 0.509 50 G N -0.291 108.590 108.800 0.136 0.000 3.013 50 G HA2 0.583 4.543 3.960 -0.001 0.000 0.278 50 G HA3 0.583 4.543 3.960 -0.001 0.000 0.278 50 G C 0.121 174.977 174.900 -0.074 0.000 1.353 50 G CA 0.395 45.484 45.100 -0.018 0.000 1.043 50 G HN 0.868 nan 8.290 nan 0.000 0.523 51 N N 0.002 118.718 118.700 0.027 0.000 2.351 51 N HA 0.068 4.807 4.740 -0.001 0.000 0.254 51 N C -0.170 175.355 175.510 0.024 0.000 1.241 51 N CA -0.480 52.572 53.050 0.004 0.000 0.883 51 N CB 0.549 39.032 38.487 -0.006 0.000 1.202 51 N HN 0.287 nan 8.380 nan 0.000 0.512 52 L N 1.352 122.577 121.223 0.003 0.000 2.456 52 L HA 0.288 4.628 4.340 -0.001 0.000 0.277 52 L C -0.324 176.590 176.870 0.073 0.000 1.124 52 L CA 0.618 55.496 54.840 0.064 0.000 0.880 52 L CB -0.160 41.843 42.059 -0.094 0.000 1.192 52 L HN 0.168 nan 8.230 nan 0.000 0.463 53 K N 5.613 126.066 120.400 0.088 0.000 2.281 53 K HA 0.646 4.965 4.320 -0.001 0.000 0.242 53 K C -1.422 175.268 176.600 0.150 0.000 0.971 53 K CA -0.580 55.737 56.287 0.051 0.000 0.834 53 K CB 2.444 34.919 32.500 -0.042 0.000 1.181 53 K HN 0.508 nan 8.250 nan 0.000 0.435 54 Y N -1.319 118.942 120.300 -0.065 0.000 2.713 54 Y HA 0.603 5.152 4.550 -0.001 0.000 0.335 54 Y C -1.117 174.727 175.900 -0.093 0.000 1.222 54 Y CA -1.528 56.532 58.100 -0.067 0.000 1.061 54 Y CB 0.639 39.062 38.460 -0.061 0.000 1.314 54 Y HN 0.539 nan 8.280 nan 0.000 0.453 55 I N -1.371 119.221 120.570 0.038 0.000 3.108 55 I HA 0.742 4.912 4.170 -0.001 0.000 0.312 55 I C -0.962 175.177 176.117 0.037 0.000 1.095 55 I CA -1.550 59.706 61.300 -0.075 0.000 1.000 55 I CB 2.118 40.062 38.000 -0.092 0.000 1.229 55 I HN 0.562 nan 8.210 nan 0.000 0.454 56 E N 1.763 121.942 120.200 -0.035 0.000 2.452 56 E HA 0.401 4.750 4.350 -0.001 0.000 0.261 56 E C 0.834 177.471 176.600 0.060 0.000 0.987 56 E CA 1.428 57.825 56.400 -0.005 0.000 0.926 56 E CB 0.367 30.064 29.700 -0.006 0.000 0.934 56 E HN 0.990 nan 8.360 nan 0.000 0.452 57 G N 2.085 110.883 108.800 -0.004 0.000 2.213 57 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.236 57 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.236 57 G C 0.263 175.188 174.900 0.041 0.000 0.991 57 G CA -0.026 45.107 45.100 0.056 0.000 0.629 57 G HN 0.449 nan 8.290 nan 0.000 0.517 58 Q N 0.189 120.007 119.800 0.030 0.000 2.237 58 Q HA 0.708 5.047 4.340 -0.001 0.000 0.219 58 Q C -0.089 175.895 176.000 -0.026 0.000 0.999 58 Q CA 0.084 55.901 55.803 0.023 0.000 0.959 58 Q CB 1.212 29.979 28.738 0.049 0.000 1.173 58 Q HN 0.297 nan 8.270 nan 0.000 0.527 59 S N -0.060 115.620 115.700 -0.033 0.000 2.671 59 S HA 0.737 5.207 4.470 -0.001 0.000 0.299 59 S C -0.669 173.886 174.600 -0.076 0.000 1.116 59 S CA -0.769 57.393 58.200 -0.063 0.000 0.912 59 S CB 1.144 64.308 63.200 -0.061 0.000 1.130 59 S HN 0.547 nan 8.310 nan 0.000 0.501 60 I N -1.702 118.819 120.570 -0.083 0.000 2.934 60 I HA 0.949 5.118 4.170 -0.001 0.000 0.306 60 I C -0.057 176.038 176.117 -0.037 0.000 1.110 60 I CA -1.163 60.088 61.300 -0.081 0.000 1.019 60 I CB 1.819 39.725 38.000 -0.157 0.000 1.227 60 I HN 0.680 nan 8.210 nan 0.000 0.434 61 G N 3.887 112.671 108.800 -0.028 0.000 2.410 61 G HA2 0.704 4.663 3.960 -0.001 0.000 0.330 61 G HA3 0.704 4.663 3.960 -0.001 0.000 0.330 61 G C -0.837 174.073 174.900 0.016 0.000 1.142 61 G CA -0.590 44.512 45.100 0.003 0.000 0.902 61 G HN 0.436 nan 8.290 nan 0.000 0.491 62 I N 1.535 122.160 120.570 0.093 0.000 2.466 62 I HA 0.348 4.517 4.170 -0.001 0.000 0.289 62 I C -0.404 175.767 176.117 0.090 0.000 1.026 62 I CA -0.729 60.618 61.300 0.078 0.000 1.078 62 I CB 1.859 39.936 38.000 0.129 0.000 1.249 62 I HN 0.316 nan 8.210 nan 0.000 0.429 63 I N 8.130 128.724 120.570 0.040 0.000 2.306 63 I HA 0.261 4.431 4.170 -0.001 0.000 0.288 63 I C -2.045 174.036 176.117 -0.061 0.000 1.036 63 I CA -1.613 59.687 61.300 -0.001 0.000 1.221 63 I CB 1.540 39.527 38.000 -0.021 0.000 1.385 63 I HN 0.253 nan 8.210 nan 0.000 0.472 64 P HA 0.313 nan 4.420 nan 0.000 0.276 64 P C -2.640 174.427 177.300 -0.389 0.000 1.244 64 P CA -1.487 61.348 63.100 -0.441 0.000 0.801 64 P CB 0.422 31.955 31.700 -0.279 0.000 1.006 65 P HA 0.326 nan 4.420 nan 0.000 0.276 65 P C 0.261 177.444 177.300 -0.195 0.000 1.261 65 P CA 0.521 63.448 63.100 -0.288 0.000 0.800 65 P CB 0.263 31.800 31.700 -0.272 0.000 1.066 66 G N -1.193 107.536 108.800 -0.117 0.000 2.661 66 G HA2 0.120 4.080 3.960 -0.001 0.000 0.685 66 G HA3 0.120 4.080 3.960 -0.001 0.000 0.685 66 G C -0.737 174.129 174.900 -0.056 0.000 1.298 66 G CA -0.344 44.710 45.100 -0.077 0.000 0.855 66 G HN 0.709 nan 8.290 nan 0.000 0.560 67 V N -1.892 118.000 119.914 -0.036 0.000 2.919 67 V HA 0.893 5.012 4.120 -0.001 0.000 0.316 67 V C 0.409 176.494 176.094 -0.015 0.000 1.077 67 V CA 0.058 62.343 62.300 -0.024 0.000 0.977 67 V CB 1.785 33.597 31.823 -0.018 0.000 1.039 67 V HN 1.428 nan 8.190 nan 0.000 0.441 68 D N 1.807 122.202 120.400 -0.008 0.000 2.440 68 D HA 0.166 4.805 4.640 -0.001 0.000 0.269 68 D C 1.116 177.418 176.300 0.004 0.000 1.249 68 D CA -0.078 53.923 54.000 0.001 0.000 1.055 68 D CB 0.427 41.231 40.800 0.005 0.000 1.104 68 D HN 0.790 nan 8.370 nan 0.000 0.561 69 K N -0.955 119.451 120.400 0.010 0.000 2.360 69 K HA -0.117 4.203 4.320 -0.001 0.000 0.201 69 K C 0.514 177.118 176.600 0.006 0.000 1.046 69 K CA 0.989 57.282 56.287 0.010 0.000 0.940 69 K CB -0.379 32.130 32.500 0.015 0.000 0.748 69 K HN 0.183 nan 8.250 nan 0.000 0.465 70 N N 0.469 119.172 118.700 0.005 0.000 2.280 70 N HA 0.052 4.791 4.740 -0.001 0.000 0.192 70 N C 0.637 176.147 175.510 -0.000 0.000 1.109 70 N CA 0.850 53.902 53.050 0.003 0.000 0.855 70 N CB 1.125 39.613 38.487 0.003 0.000 0.974 70 N HN 0.544 nan 8.380 nan 0.000 0.482 71 G N 0.990 109.789 108.800 -0.002 0.000 2.148 71 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.254 71 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.254 71 G C -0.086 174.809 174.900 -0.007 0.000 0.981 71 G CA 0.079 45.176 45.100 -0.005 0.000 0.670 71 G HN 0.144 nan 8.290 nan 0.000 0.528 72 K N 0.567 120.964 120.400 -0.006 0.000 2.143 72 K HA 0.474 4.793 4.320 -0.001 0.000 0.272 72 K C -2.506 174.087 176.600 -0.013 0.000 1.001 72 K CA -2.299 53.983 56.287 -0.008 0.000 0.915 72 K CB 1.167 33.664 32.500 -0.005 0.000 1.047 72 K HN 0.005 nan 8.250 nan 0.000 0.458 73 P HA -0.050 nan 4.420 nan 0.000 0.264 73 P C -0.241 177.045 177.300 -0.023 0.000 1.183 73 P CA 0.314 63.400 63.100 -0.023 0.000 0.763 73 P CB 0.447 32.134 31.700 -0.022 0.000 0.807 74 E N 3.012 123.192 120.200 -0.033 0.000 2.392 74 E HA 0.053 4.402 4.350 -0.001 0.000 0.264 74 E C 0.167 176.752 176.600 -0.024 0.000 1.024 74 E CA 0.296 56.679 56.400 -0.028 0.000 0.903 74 E CB 0.593 30.267 29.700 -0.045 0.000 0.963 74 E HN 0.349 nan 8.360 nan 0.000 0.432 75 K N 1.179 121.571 120.400 -0.013 0.000 2.109 75 K HA 0.299 4.619 4.320 -0.001 0.000 0.243 75 K C 0.220 176.817 176.600 -0.005 0.000 1.006 75 K CA -0.860 55.421 56.287 -0.010 0.000 0.917 75 K CB 0.481 32.976 32.500 -0.008 0.000 1.081 75 K HN 0.271 nan 8.250 nan 0.000 0.468 76 L N -0.769 120.451 121.223 -0.004 0.000 2.467 76 L HA 0.365 4.705 4.340 -0.001 0.000 0.270 76 L C -0.394 176.470 176.870 -0.011 0.000 1.205 76 L CA -0.006 54.837 54.840 0.004 0.000 0.828 76 L CB 0.299 42.358 42.059 -0.000 0.000 1.101 76 L HN 0.316 nan 8.230 nan 0.000 0.479 77 R N 2.226 122.728 120.500 0.003 0.000 2.599 77 R HA 0.711 5.051 4.340 -0.001 0.000 0.295 77 R C -1.058 175.099 176.300 -0.238 0.000 0.963 77 R CA -0.549 55.483 56.100 -0.114 0.000 0.883 77 R CB 1.623 31.895 30.300 -0.047 0.000 1.171 77 R HN 0.737 nan 8.270 nan 0.000 0.450 78 L N 3.353 124.331 121.223 -0.409 0.000 2.357 78 L HA 0.487 4.827 4.340 -0.001 0.000 0.273 78 L C -0.811 175.586 176.870 -0.788 0.000 1.080 78 L CA -0.465 54.139 54.840 -0.393 0.000 0.803 78 L CB 0.618 42.521 42.059 -0.261 0.000 1.174 78 L HN 0.525 nan 8.230 nan 0.000 0.443 79 Y N -0.036 120.172 120.300 -0.154 0.000 2.421 79 Y HA 0.246 4.795 4.550 -0.002 0.000 0.339 79 Y C 0.180 175.987 175.900 -0.154 0.000 0.996 79 Y CA -0.777 57.222 58.100 -0.169 0.000 1.046 79 Y CB 2.129 40.516 38.460 -0.122 0.000 1.226 79 Y HN 0.441 nan 8.280 nan 0.000 0.445 80 S N 3.749 119.433 115.700 -0.026 0.000 2.533 80 S HA 0.289 4.758 4.470 -0.001 0.000 0.282 80 S C 0.174 174.740 174.600 -0.057 0.000 1.304 80 S CA -0.446 57.730 58.200 -0.041 0.000 1.063 80 S CB -0.016 63.174 63.200 -0.017 0.000 0.881 80 S HN 0.416 nan 8.310 nan 0.000 0.493 81 I N 2.271 122.776 120.570 -0.110 0.000 2.648 81 I HA 0.073 4.242 4.170 -0.001 0.000 0.284 81 I C 1.122 177.138 176.117 -0.168 0.000 1.153 81 I CA -0.077 61.123 61.300 -0.166 0.000 1.426 81 I CB 0.702 38.566 38.000 -0.226 0.000 1.381 81 I HN 0.802 nan 8.210 nan 0.000 0.571 82 A N 4.432 127.153 122.820 -0.166 0.000 2.343 82 A HA 0.185 4.504 4.320 -0.001 0.000 0.223 82 A C 0.740 178.162 177.584 -0.270 0.000 1.214 82 A CA 0.055 51.962 52.037 -0.216 0.000 0.900 82 A CB -0.006 18.928 19.000 -0.110 0.000 0.942 82 A HN 0.709 nan 8.150 nan 0.000 0.507 83 S N -0.206 115.409 115.700 -0.142 0.000 2.621 83 S HA 0.577 5.046 4.470 -0.001 0.000 0.302 83 S C 0.302 174.924 174.600 0.037 0.000 1.093 83 S CA 0.140 58.306 58.200 -0.057 0.000 1.017 83 S CB 1.020 64.269 63.200 0.083 0.000 1.077 83 S HN 0.576 nan 8.310 nan 0.000 0.517 84 T N -1.166 113.403 114.554 0.025 0.000 2.726 84 T HA 0.226 4.575 4.350 -0.001 0.000 0.294 84 T C 1.488 176.140 174.700 -0.079 0.000 1.013 84 T CA -0.385 61.706 62.100 -0.015 0.000 0.996 84 T CB 0.220 69.092 68.868 0.007 0.000 1.016 84 T HN 0.896 nan 8.240 nan 0.000 0.529 85 R N 0.139 120.407 120.500 -0.386 0.000 2.159 85 R HA -0.156 4.184 4.340 -0.001 0.000 0.237 85 R C 1.499 177.404 176.300 -0.658 0.000 1.131 85 R CA 1.616 57.216 56.100 -0.832 0.000 0.982 85 R CB -0.789 29.061 30.300 -0.750 0.000 0.868 85 R HN 0.739 nan 8.270 nan 0.000 0.453 86 H N 0.426 119.392 119.070 -0.174 0.000 2.551 86 H HA 0.247 4.802 4.556 -0.003 0.000 0.266 86 H C 1.058 176.392 175.328 0.010 0.000 0.964 86 H CA 0.843 56.844 56.048 -0.078 0.000 1.180 86 H CB 0.283 30.027 29.762 -0.031 0.000 1.408 86 H HN 0.524 nan 8.280 nan 0.000 0.563 87 G N 1.218 110.114 108.800 0.161 0.000 2.730 87 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.686 87 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.686 87 G C 0.110 175.122 174.900 0.186 0.000 1.343 87 G CA -0.121 45.097 45.100 0.197 0.000 0.826 87 G HN 0.187 nan 8.290 nan 0.000 0.582 88 D N 0.027 120.538 120.400 0.184 0.000 2.221 88 D HA -0.045 4.594 4.640 -0.001 0.000 0.204 88 D C 1.617 178.018 176.300 0.168 0.000 0.982 88 D CA 1.593 55.717 54.000 0.206 0.000 0.857 88 D CB 0.079 41.013 40.800 0.222 0.000 0.934 88 D HN 0.534 nan 8.370 nan 0.000 0.475 89 D N -0.112 120.367 120.400 0.131 0.000 2.349 89 D HA 0.023 4.662 4.640 -0.001 0.000 0.214 89 D C 0.469 176.813 176.300 0.075 0.000 1.063 89 D CA -0.019 54.037 54.000 0.093 0.000 0.847 89 D CB 1.266 42.111 40.800 0.075 0.000 0.933 89 D HN -0.126 nan 8.370 nan 0.000 0.513 90 V N 2.542 122.516 119.914 0.100 0.000 5.820 90 V HA -0.259 3.860 4.120 -0.001 0.000 0.300 90 V C 0.419 176.521 176.094 0.014 0.000 0.585 90 V CA 1.477 63.815 62.300 0.064 0.000 0.629 90 V CB -1.781 30.044 31.823 0.003 0.000 0.291 90 V HN 0.374 nan 8.190 nan 0.000 0.887 91 D N -1.975 118.458 120.400 0.056 0.000 2.520 91 D HA 0.168 4.807 4.640 -0.001 0.000 0.223 91 D C 0.456 176.790 176.300 0.056 0.000 1.186 91 D CA 0.339 54.361 54.000 0.037 0.000 0.821 91 D CB 0.187 41.012 40.800 0.041 0.000 1.072 91 D HN 0.478 nan 8.370 nan 0.000 0.518 92 D N 0.620 121.076 120.400 0.094 0.000 2.911 92 D HA -0.189 4.450 4.640 -0.001 0.000 0.227 92 D C 0.573 176.913 176.300 0.066 0.000 1.164 92 D CA 0.733 54.782 54.000 0.081 0.000 0.782 92 D CB -0.901 39.943 40.800 0.074 0.000 1.094 92 D HN 0.483 nan 8.370 nan 0.000 0.425 93 K N -0.615 119.835 120.400 0.084 0.000 2.402 93 K HA 0.090 4.409 4.320 -0.001 0.000 0.203 93 K C 1.014 177.684 176.600 0.116 0.000 1.077 93 K CA 0.614 56.952 56.287 0.085 0.000 1.051 93 K CB 1.194 33.737 32.500 0.073 0.000 0.907 93 K HN 0.375 nan 8.250 nan 0.000 0.554 94 T N -2.207 112.435 114.554 0.147 0.000 2.804 94 T HA 0.658 5.007 4.350 -0.001 0.000 0.290 94 T C -1.048 173.792 174.700 0.233 0.000 1.099 94 T CA -0.803 61.401 62.100 0.173 0.000 1.011 94 T CB 1.864 70.816 68.868 0.139 0.000 1.291 94 T HN 0.038 nan 8.240 nan 0.000 0.523 95 I N 0.141 120.823 120.570 0.185 0.000 2.775 95 I HA 0.624 4.794 4.170 -0.001 0.000 0.295 95 I C -1.438 174.742 176.117 0.104 0.000 1.287 95 I CA -0.438 60.912 61.300 0.083 0.000 1.029 95 I CB 2.214 40.102 38.000 -0.187 0.000 1.282 95 I HN 0.867 nan 8.210 nan 0.000 0.426 96 S N 6.409 122.105 115.700 -0.005 0.000 2.568 96 S HA 0.752 5.221 4.470 -0.001 0.000 0.293 96 S C -0.937 173.583 174.600 -0.133 0.000 1.089 96 S CA -0.653 57.488 58.200 -0.098 0.000 0.945 96 S CB 2.062 65.114 63.200 -0.248 0.000 1.077 96 S HN 0.436 nan 8.310 nan 0.000 0.485 97 L N 0.816 121.947 121.223 -0.154 0.000 2.333 97 L HA 0.659 4.998 4.340 -0.001 0.000 0.263 97 L C -0.870 175.924 176.870 -0.127 0.000 1.014 97 L CA -0.814 53.969 54.840 -0.095 0.000 0.820 97 L CB 1.969 44.015 42.059 -0.021 0.000 1.352 97 L HN 0.729 nan 8.230 nan 0.000 0.421 98 C N 2.735 122.037 119.300 0.004 0.000 2.362 98 C HA 0.676 5.136 4.460 -0.001 0.000 0.309 98 C C -0.413 174.624 174.990 0.078 0.000 1.110 98 C CA -0.359 58.721 59.018 0.103 0.000 1.485 98 C CB -0.176 27.698 27.740 0.223 0.000 1.949 98 C HN 0.471 nan 8.230 nan 0.000 0.419 99 V N 6.869 126.789 119.914 0.011 0.000 2.384 99 V HA 0.522 4.642 4.120 -0.001 0.000 0.287 99 V C 0.244 176.372 176.094 0.057 0.000 1.020 99 V CA -0.481 61.824 62.300 0.008 0.000 0.850 99 V CB 1.395 33.119 31.823 -0.166 0.000 0.987 99 V HN 0.809 nan 8.190 nan 0.000 0.436 100 R N 3.569 124.146 120.500 0.128 0.000 2.349 100 R HA 0.367 4.707 4.340 -0.001 0.000 0.299 100 R C -0.021 176.365 176.300 0.144 0.000 1.027 100 R CA -0.490 55.687 56.100 0.128 0.000 0.958 100 R CB 1.003 31.399 30.300 0.159 0.000 1.047 100 R HN 0.831 nan 8.270 nan 0.000 0.468 101 Q N 4.380 124.259 119.800 0.133 0.000 2.293 101 Q HA 0.099 4.439 4.340 -0.001 0.000 0.263 101 Q C -0.918 175.206 176.000 0.206 0.000 1.002 101 Q CA -0.525 55.383 55.803 0.174 0.000 0.910 101 Q CB 0.893 29.742 28.738 0.184 0.000 1.185 101 Q HN 0.496 nan 8.270 nan 0.000 0.401 102 L N 5.214 126.576 121.223 0.230 0.000 2.367 102 L HA 0.252 4.592 4.340 -0.001 0.000 0.275 102 L C -0.980 176.050 176.870 0.267 0.000 1.129 102 L CA 0.643 55.630 54.840 0.244 0.000 0.839 102 L CB 0.619 42.828 42.059 0.249 0.000 1.133 102 L HN 0.766 nan 8.230 nan 0.000 0.453 103 E N 4.265 124.603 120.200 0.230 0.000 2.354 103 E HA 0.534 4.884 4.350 -0.001 0.000 0.283 103 E C -1.761 174.898 176.600 0.098 0.000 0.938 103 E CA -0.840 55.584 56.400 0.040 0.000 0.777 103 E CB 1.258 30.968 29.700 0.016 0.000 1.222 103 E HN 0.547 nan 8.360 nan 0.000 0.423 104 Y N -0.426 119.781 120.300 -0.154 0.000 2.829 104 Y HA 0.478 5.027 4.550 -0.001 0.000 0.322 104 Y C 0.019 175.794 175.900 -0.208 0.000 1.357 104 Y CA -1.607 56.411 58.100 -0.137 0.000 1.081 104 Y CB 0.180 38.592 38.460 -0.080 0.000 1.339 104 Y HN 0.652 nan 8.280 nan 0.000 0.469 105 K N 0.035 120.455 120.400 0.035 0.000 2.296 105 K HA -0.094 4.225 4.320 -0.001 0.000 0.259 105 K C 0.037 176.498 176.600 -0.232 0.000 1.000 105 K CA 0.819 57.010 56.287 -0.159 0.000 0.844 105 K CB 0.101 32.598 32.500 -0.004 0.000 1.008 105 K HN 0.844 nan 8.250 nan 0.000 0.532 106 H N -0.241 118.830 119.070 0.001 0.000 2.399 106 H HA 0.023 4.579 4.556 -0.001 0.000 0.300 106 H C -1.206 174.129 175.328 0.011 0.000 1.048 106 H CA 0.238 56.273 56.048 -0.021 0.000 1.370 106 H CB -1.333 28.419 29.762 -0.017 0.000 1.428 106 H HN 0.562 nan 8.280 nan 0.000 0.534 107 P HA -0.008 nan 4.420 nan 0.000 0.233 107 P C -0.266 177.100 177.300 0.110 0.000 1.576 107 P CA 0.935 64.099 63.100 0.107 0.000 0.962 107 P CB -0.272 31.479 31.700 0.085 0.000 1.859 108 E N -0.606 119.659 120.200 0.108 0.000 3.923 108 E HA 0.066 4.416 4.350 -0.001 0.000 0.169 108 E C -0.637 176.003 176.600 0.067 0.000 1.035 108 E CA -0.367 56.107 56.400 0.123 0.000 1.513 108 E CB -0.129 29.733 29.700 0.271 0.000 1.154 108 E HN 0.069 nan 8.360 nan 0.000 0.396 109 S N 0.177 115.907 115.700 0.050 0.000 3.471 109 S HA 0.072 4.541 4.470 -0.001 0.000 0.577 109 S C 0.470 175.077 174.600 0.012 0.000 0.626 109 S CA 1.043 59.260 58.200 0.028 0.000 1.399 109 S CB -0.885 62.330 63.200 0.026 0.000 0.984 109 S HN 0.990 nan 8.310 nan 0.000 0.905 110 G N 2.151 110.962 108.800 0.017 0.000 2.396 110 G HA2 0.043 4.003 3.960 -0.001 0.000 0.254 110 G HA3 0.043 4.003 3.960 -0.001 0.000 0.254 110 G C -0.213 174.723 174.900 0.060 0.000 1.248 110 G CA 0.466 45.573 45.100 0.011 0.000 1.033 110 G HN 0.705 nan 8.290 nan 0.000 0.502 111 E N -1.101 119.141 120.200 0.070 0.000 3.015 111 E HA 0.420 4.769 4.350 -0.001 0.000 0.334 111 E C 0.534 177.182 176.600 0.080 0.000 0.651 111 E CA 0.465 57.025 56.400 0.266 0.000 1.585 111 E CB 0.379 30.155 29.700 0.128 0.000 2.009 111 E HN 0.503 nan 8.360 nan 0.000 0.525 112 T N 1.453 115.933 114.554 -0.123 0.000 2.806 112 T HA 0.371 4.720 4.350 -0.001 0.000 0.290 112 T C -0.682 173.633 174.700 -0.641 0.000 0.966 112 T CA -0.509 61.338 62.100 -0.422 0.000 1.060 112 T CB 1.346 69.958 68.868 -0.426 0.000 0.927 112 T HN 0.055 nan 8.240 nan 0.000 0.485 113 V N 4.217 123.630 119.914 -0.836 0.000 2.472 113 V HA 0.418 4.537 4.120 -0.001 0.000 0.290 113 V C -1.005 174.585 176.094 -0.839 0.000 1.037 113 V CA -0.838 60.966 62.300 -0.827 0.000 0.908 113 V CB 0.912 32.096 31.823 -1.064 0.000 0.985 113 V HN 0.751 nan 8.190 nan 0.000 0.454 114 Y N 1.735 121.929 120.300 -0.177 0.000 2.335 114 Y HA 0.618 5.168 4.550 -0.001 0.000 0.338 114 Y C 0.933 176.848 175.900 0.025 0.000 0.977 114 Y CA -0.705 57.362 58.100 -0.055 0.000 1.114 114 Y CB 1.577 40.011 38.460 -0.042 0.000 1.182 114 Y HN 0.766 nan 8.280 nan 0.000 0.463 115 G N 1.750 110.700 108.800 0.251 0.000 2.353 115 G HA2 0.232 4.191 3.960 -0.001 0.000 0.239 115 G HA3 0.232 4.191 3.960 -0.001 0.000 0.239 115 G C 0.790 175.804 174.900 0.190 0.000 1.295 115 G CA -0.379 44.856 45.100 0.225 0.000 0.884 115 G HN 0.636 nan 8.290 nan 0.000 0.537 116 V N 2.255 122.260 119.914 0.152 0.000 2.223 116 V HA -0.237 3.883 4.120 -0.001 0.000 0.244 116 V C 2.923 179.111 176.094 0.158 0.000 1.045 116 V CA 2.189 64.562 62.300 0.121 0.000 1.000 116 V CB -0.872 30.996 31.823 0.074 0.000 0.635 116 V HN 0.890 nan 8.190 nan 0.000 0.445 117 C N 0.722 120.132 119.300 0.182 0.000 2.440 117 C HA -0.094 4.365 4.460 -0.001 0.000 0.278 117 C C 3.354 178.515 174.990 0.286 0.000 1.295 117 C CA 1.307 60.483 59.018 0.264 0.000 1.738 117 C CB -1.051 26.862 27.740 0.288 0.000 1.987 117 C HN 0.793 nan 8.230 nan 0.000 0.492 118 S N -0.664 115.191 115.700 0.257 0.000 2.402 118 S HA -0.140 4.329 4.470 -0.001 0.000 0.229 118 S C 1.615 176.314 174.600 0.167 0.000 1.021 118 S CA 2.045 60.364 58.200 0.198 0.000 0.974 118 S CB -0.929 62.410 63.200 0.231 0.000 0.800 118 S HN 0.652 nan 8.310 nan 0.000 0.484 119 T N 1.115 115.780 114.554 0.185 0.000 2.812 119 T HA -0.015 4.334 4.350 -0.001 0.000 0.264 119 T C 1.438 176.236 174.700 0.163 0.000 1.042 119 T CA 1.312 63.500 62.100 0.146 0.000 1.140 119 T CB -0.577 68.314 68.868 0.038 0.000 0.870 119 T HN 0.583 nan 8.240 nan 0.000 0.445 120 Y N 1.988 122.312 120.300 0.041 0.000 2.128 120 Y HA -0.100 4.449 4.550 -0.002 0.000 0.284 120 Y C 1.900 177.828 175.900 0.047 0.000 1.154 120 Y CA 1.115 59.233 58.100 0.030 0.000 1.149 120 Y CB -0.689 37.786 38.460 0.025 0.000 0.976 120 Y HN 0.126 nan 8.280 nan 0.000 0.505 121 L N -0.265 120.864 121.223 -0.158 0.000 2.027 121 L HA -0.193 4.146 4.340 -0.001 0.000 0.206 121 L C 2.653 179.414 176.870 -0.182 0.000 1.074 121 L CA 2.001 56.667 54.840 -0.289 0.000 0.745 121 L CB -1.104 40.825 42.059 -0.217 0.000 0.898 121 L HN 0.398 nan 8.230 nan 0.000 0.433 122 T N -4.219 110.301 114.554 -0.055 0.000 2.929 122 T HA -0.209 4.140 4.350 -0.001 0.000 0.271 122 T C 1.284 175.875 174.700 -0.183 0.000 1.085 122 T CA 1.334 63.384 62.100 -0.084 0.000 1.125 122 T CB -0.428 68.428 68.868 -0.020 0.000 0.874 122 T HN 0.374 nan 8.240 nan 0.000 0.494 123 H N -0.450 118.543 119.070 -0.128 0.000 2.594 123 H HA 0.519 5.075 4.556 -0.001 0.000 0.279 123 H C 0.442 175.685 175.328 -0.142 0.000 1.042 123 H CA -0.919 55.061 56.048 -0.114 0.000 1.177 123 H CB -0.001 29.710 29.762 -0.085 0.000 1.524 123 H HN 0.387 nan 8.280 nan 0.000 0.537 124 I N 1.831 122.320 120.570 -0.134 0.000 2.692 124 I HA -0.042 4.127 4.170 -0.001 0.000 0.284 124 I C -0.057 175.970 176.117 -0.149 0.000 1.159 124 I CA -0.116 61.065 61.300 -0.199 0.000 1.423 124 I CB 0.491 38.270 38.000 -0.368 0.000 1.380 124 I HN 0.135 nan 8.210 nan 0.000 0.580 125 E N 8.117 128.253 120.200 -0.106 0.000 2.242 125 E HA 0.374 4.723 4.350 -0.001 0.000 0.275 125 E C -2.285 174.257 176.600 -0.097 0.000 1.002 125 E CA -2.023 54.325 56.400 -0.087 0.000 0.841 125 E CB 0.810 30.481 29.700 -0.049 0.000 1.109 125 E HN 0.362 nan 8.360 nan 0.000 0.394 126 P HA 0.044 nan 4.420 nan 0.000 0.266 126 P C 0.700 177.964 177.300 -0.060 0.000 1.195 126 P CA 0.966 64.011 63.100 -0.092 0.000 0.768 126 P CB 0.493 32.147 31.700 -0.077 0.000 0.838 127 G N 1.199 109.968 108.800 -0.051 0.000 2.234 127 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.235 127 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.235 127 G C 0.400 175.287 174.900 -0.020 0.000 0.997 127 G CA -0.069 45.014 45.100 -0.029 0.000 0.623 127 G HN 0.577 nan 8.290 nan 0.000 0.514 128 S N 1.391 117.076 115.700 -0.025 0.000 2.576 128 S HA 0.450 4.919 4.470 -0.001 0.000 0.276 128 S C 0.255 174.864 174.600 0.015 0.000 1.339 128 S CA -0.168 58.031 58.200 -0.003 0.000 1.039 128 S CB 1.173 64.368 63.200 -0.008 0.000 0.902 128 S HN 0.473 nan 8.310 nan 0.000 0.516 129 E N 1.150 121.363 120.200 0.021 0.000 2.266 129 E HA 0.471 4.820 4.350 -0.001 0.000 0.277 129 E C -0.993 175.637 176.600 0.050 0.000 1.018 129 E CA -0.531 55.870 56.400 0.003 0.000 0.840 129 E CB 1.203 30.881 29.700 -0.037 0.000 1.082 129 E HN 0.225 nan 8.360 nan 0.000 0.395 130 V N 2.865 122.795 119.914 0.025 0.000 2.789 130 V HA 0.230 4.349 4.120 -0.001 0.000 0.311 130 V C -0.477 175.576 176.094 -0.069 0.000 1.073 130 V CA -1.056 61.282 62.300 0.063 0.000 0.921 130 V CB 2.080 33.982 31.823 0.132 0.000 1.009 130 V HN 0.570 nan 8.190 nan 0.000 0.426 131 K N 4.427 124.803 120.400 -0.040 0.000 2.285 131 K HA 0.615 4.935 4.320 -0.001 0.000 0.286 131 K C -0.995 175.551 176.600 -0.090 0.000 1.072 131 K CA -0.037 56.198 56.287 -0.086 0.000 0.913 131 K CB 0.881 33.351 32.500 -0.051 0.000 1.067 131 K HN 0.485 nan 8.250 nan 0.000 0.479 132 I N 2.312 122.812 120.570 -0.116 0.000 2.474 132 I HA 0.250 4.419 4.170 -0.001 0.000 0.294 132 I C 0.347 176.451 176.117 -0.021 0.000 1.005 132 I CA -0.673 60.565 61.300 -0.103 0.000 1.113 132 I CB 2.150 40.072 38.000 -0.131 0.000 1.289 132 I HN 0.631 nan 8.210 nan 0.000 0.436 133 T N 1.296 115.850 114.554 -0.000 0.000 2.916 133 T HA 0.938 5.288 4.350 -0.001 0.000 0.292 133 T C -0.031 174.702 174.700 0.054 0.000 1.064 133 T CA -0.198 61.944 62.100 0.070 0.000 1.011 133 T CB 2.155 71.054 68.868 0.053 0.000 1.152 133 T HN 1.192 nan 8.240 nan 0.000 0.510 134 G N 1.130 109.986 108.800 0.094 0.000 2.342 134 G HA2 0.166 4.125 3.960 -0.001 0.000 0.220 134 G HA3 0.166 4.125 3.960 -0.001 0.000 0.220 134 G C -3.187 171.764 174.900 0.084 0.000 1.243 134 G CA -0.384 44.750 45.100 0.056 0.000 1.083 134 G HN 0.843 nan 8.290 nan 0.000 0.500 135 P HA 0.556 nan 4.420 nan 0.000 0.276 135 P C -0.103 177.210 177.300 0.020 0.000 1.261 135 P CA 0.377 63.491 63.100 0.023 0.000 0.800 135 P CB 1.592 33.324 31.700 0.054 0.000 1.066 136 V N -4.913 115.005 119.914 0.008 0.000 3.078 136 V HA 0.951 5.070 4.120 -0.001 0.000 0.311 136 V C -0.310 175.794 176.094 0.017 0.000 1.138 136 V CA -0.436 61.871 62.300 0.011 0.000 1.007 136 V CB 1.060 32.884 31.823 0.001 0.000 1.045 136 V HN 1.054 nan 8.190 nan 0.000 0.432 137 G N 1.865 110.680 108.800 0.026 0.000 3.067 137 G HA2 0.020 3.979 3.960 -0.001 0.000 0.686 137 G HA3 0.020 3.979 3.960 -0.001 0.000 0.686 137 G C -0.638 174.296 174.900 0.056 0.000 1.119 137 G CA -0.138 44.987 45.100 0.042 0.000 0.790 137 G HN 1.104 nan 8.290 nan 0.000 0.605 138 K N 0.513 120.955 120.400 0.070 0.000 2.589 138 K HA 0.168 4.487 4.320 -0.001 0.000 0.198 138 K C 1.206 177.881 176.600 0.125 0.000 1.114 138 K CA 0.124 56.460 56.287 0.083 0.000 1.070 138 K CB 1.219 33.755 32.500 0.060 0.000 0.860 138 K HN 0.419 nan 8.250 nan 0.000 0.536 139 E N 0.763 121.048 120.200 0.142 0.000 2.250 139 E HA 0.075 4.424 4.350 -0.001 0.000 0.192 139 E C 0.922 177.723 176.600 0.336 0.000 0.986 139 E CA 0.985 57.500 56.400 0.192 0.000 0.849 139 E CB 0.441 30.226 29.700 0.141 0.000 0.797 139 E HN 0.025 nan 8.360 nan 0.000 0.482 140 M N 1.423 121.193 119.600 0.283 0.000 2.869 140 M HA 0.278 4.757 4.480 -0.001 0.000 0.353 140 M C -0.673 175.777 176.300 0.251 0.000 1.224 140 M CA -0.161 55.343 55.300 0.341 0.000 0.917 140 M CB 0.179 32.965 32.600 0.311 0.000 1.322 140 M HN -0.011 nan 8.290 nan 0.000 0.516 141 L N 1.028 122.359 121.223 0.181 0.000 2.371 141 L HA 0.355 4.694 4.340 -0.001 0.000 0.272 141 L C 0.046 176.854 176.870 -0.104 0.000 1.124 141 L CA -0.718 54.153 54.840 0.052 0.000 0.816 141 L CB 0.699 42.797 42.059 0.066 0.000 1.129 141 L HN 0.157 nan 8.230 nan 0.000 0.448 142 L N 5.566 126.630 121.223 -0.264 0.000 2.350 142 L HA 0.454 4.794 4.340 -0.001 0.000 0.275 142 L C -1.904 174.777 176.870 -0.315 0.000 1.099 142 L CA -1.292 53.272 54.840 -0.459 0.000 0.808 142 L CB 0.562 42.280 42.059 -0.567 0.000 1.149 142 L HN 0.367 nan 8.230 nan 0.000 0.442 143 P HA 0.110 nan 4.420 nan 0.000 0.272 143 P C -0.699 176.515 177.300 -0.144 0.000 1.223 143 P CA -0.213 62.742 63.100 -0.241 0.000 0.784 143 P CB 0.801 32.291 31.700 -0.351 0.000 0.923 144 D N -0.268 120.088 120.400 -0.073 0.000 2.317 144 D HA -0.071 4.568 4.640 -0.001 0.000 0.211 144 D C 0.340 176.729 176.300 0.148 0.000 0.966 144 D CA 0.917 54.896 54.000 -0.036 0.000 0.876 144 D CB -0.150 40.637 40.800 -0.020 0.000 0.927 144 D HN 0.505 nan 8.370 nan 0.000 0.519 145 D N 1.157 121.638 120.400 0.135 0.000 2.363 145 D HA 0.000 4.640 4.640 -0.001 0.000 0.263 145 D C -1.764 174.676 176.300 0.235 0.000 1.258 145 D CA -1.401 52.693 54.000 0.157 0.000 0.907 145 D CB 1.471 42.343 40.800 0.119 0.000 1.107 145 D HN -0.099 nan 8.370 nan 0.000 0.495 146 P HA -0.062 nan 4.420 nan 0.000 0.228 146 P C 0.055 177.225 177.300 -0.216 0.000 1.151 146 P CA 0.889 63.959 63.100 -0.050 0.000 0.770 146 P CB 0.238 31.847 31.700 -0.151 0.000 0.786 147 E N -1.108 119.037 120.200 -0.092 0.000 2.476 147 E HA 0.264 4.613 4.350 -0.001 0.000 0.196 147 E C 0.518 177.114 176.600 -0.008 0.000 1.029 147 E CA -0.426 55.895 56.400 -0.132 0.000 0.896 147 E CB 0.233 29.895 29.700 -0.064 0.000 1.012 147 E HN 0.130 nan 8.360 nan 0.000 0.475 148 A N 1.485 124.376 122.820 0.119 0.000 2.386 148 A HA 0.199 4.519 4.320 -0.001 0.000 0.248 148 A C -0.117 177.665 177.584 0.331 0.000 1.082 148 A CA -0.117 52.062 52.037 0.236 0.000 0.789 148 A CB 0.195 19.350 19.000 0.259 0.000 1.025 148 A HN 0.166 nan 8.150 nan 0.000 0.490 149 N N -0.550 118.357 118.700 0.344 0.000 2.473 149 N HA 0.522 5.261 4.740 -0.001 0.000 0.291 149 N C -1.434 174.304 175.510 0.381 0.000 1.083 149 N CA -0.524 52.767 53.050 0.403 0.000 0.951 149 N CB 1.733 40.451 38.487 0.385 0.000 1.164 149 N HN 0.333 nan 8.380 nan 0.000 0.480 150 V N 3.418 123.530 119.914 0.330 0.000 2.447 150 V HA 0.372 4.492 4.120 -0.001 0.000 0.292 150 V C -0.290 175.937 176.094 0.222 0.000 1.021 150 V CA -0.589 61.864 62.300 0.255 0.000 0.850 150 V CB 1.167 33.026 31.823 0.061 0.000 1.005 150 V HN 0.573 nan 8.190 nan 0.000 0.426 151 I N 5.715 126.439 120.570 0.257 0.000 2.331 151 I HA 0.494 4.663 4.170 -0.001 0.000 0.292 151 I C -0.171 176.055 176.117 0.181 0.000 0.998 151 I CA -0.179 61.233 61.300 0.186 0.000 1.267 151 I CB 1.475 39.561 38.000 0.144 0.000 1.386 151 I HN 0.462 nan 8.210 nan 0.000 0.476 152 M N 7.729 127.411 119.600 0.136 0.000 2.134 152 M HA 0.484 4.963 4.480 -0.001 0.000 0.310 152 M C -1.158 175.189 176.300 0.077 0.000 0.966 152 M CA -0.329 55.057 55.300 0.144 0.000 0.922 152 M CB 1.749 34.444 32.600 0.158 0.000 1.537 152 M HN 0.350 nan 8.290 nan 0.000 0.424 153 L N 3.364 124.625 121.223 0.063 0.000 2.318 153 L HA 0.918 5.257 4.340 -0.001 0.000 0.277 153 L C -0.365 176.563 176.870 0.096 0.000 1.008 153 L CA -0.549 54.325 54.840 0.057 0.000 0.846 153 L CB 1.224 43.293 42.059 0.017 0.000 1.220 153 L HN 0.815 nan 8.230 nan 0.000 0.423 154 A N 1.954 124.871 122.820 0.160 0.000 2.498 154 A HA 0.931 5.251 4.320 -0.001 0.000 0.298 154 A C -0.427 177.371 177.584 0.356 0.000 1.075 154 A CA -0.533 51.621 52.037 0.195 0.000 0.714 154 A CB 2.130 21.194 19.000 0.106 0.000 1.299 154 A HN 0.568 nan 8.150 nan 0.000 0.407 155 T N -1.098 113.629 114.554 0.290 0.000 2.893 155 T HA 0.694 5.043 4.350 -0.001 0.000 0.293 155 T C 0.811 175.697 174.700 0.309 0.000 1.027 155 T CA 0.430 62.701 62.100 0.285 0.000 0.988 155 T CB 1.082 70.035 68.868 0.142 0.000 1.043 155 T HN 2.629 nan 8.240 nan 0.000 0.461 156 G N 2.979 111.968 108.800 0.315 0.000 2.672 156 G HA2 -0.406 3.553 3.960 -0.001 0.000 0.324 156 G HA3 -0.406 3.553 3.960 -0.001 0.000 0.324 156 G C 1.234 176.359 174.900 0.376 0.000 1.286 156 G CA 1.776 47.049 45.100 0.288 0.000 1.004 156 G HN 2.046 nan 8.290 nan 0.000 0.548 157 T N -0.694 114.031 114.554 0.286 0.000 3.077 157 T HA 0.225 4.574 4.350 -0.001 0.000 0.269 157 T C 2.315 177.176 174.700 0.269 0.000 1.146 157 T CA 1.510 63.781 62.100 0.284 0.000 1.091 157 T CB -0.456 68.590 68.868 0.297 0.000 0.892 157 T HN 1.699 nan 8.240 nan 0.000 0.533 158 G N 1.173 110.123 108.800 0.250 0.000 2.586 158 G HA2 -0.045 3.915 3.960 -0.001 0.000 0.215 158 G HA3 -0.045 3.915 3.960 -0.001 0.000 0.215 158 G C 1.216 176.155 174.900 0.064 0.000 1.128 158 G CA 0.372 45.574 45.100 0.170 0.000 0.774 158 G HN 0.555 nan 8.290 nan 0.000 0.543 159 I N 1.223 121.814 120.570 0.036 0.000 2.614 159 I HA 0.076 4.245 4.170 -0.001 0.000 0.258 159 I C 2.798 178.799 176.117 -0.192 0.000 1.189 159 I CA 0.739 61.916 61.300 -0.204 0.000 1.462 159 I CB -0.193 37.599 38.000 -0.346 0.000 1.092 159 I HN 0.173 nan 8.210 nan 0.000 0.442 160 A N 2.248 125.023 122.820 -0.075 0.000 1.869 160 A HA -0.196 4.123 4.320 -0.001 0.000 0.218 160 A C 0.161 177.539 177.584 -0.343 0.000 1.203 160 A CA 2.528 54.474 52.037 -0.152 0.000 0.638 160 A CB -2.442 16.538 19.000 -0.034 0.000 0.831 160 A HN 0.445 nan 8.150 nan 0.000 0.450 161 P HA -0.140 nan 4.420 nan 0.000 0.221 161 P C 1.382 177.978 177.300 -1.174 0.000 1.150 161 P CA 1.286 63.987 63.100 -0.665 0.000 0.800 161 P CB -0.259 31.172 31.700 -0.447 0.000 0.787 162 M N -0.244 118.922 119.600 -0.724 0.000 2.159 162 M HA -0.083 4.397 4.480 -0.001 0.000 0.263 162 M C 2.410 178.399 176.300 -0.520 0.000 1.063 162 M CA 1.379 56.353 55.300 -0.544 0.000 1.110 162 M CB -1.768 30.684 32.600 -0.245 0.000 1.374 162 M HN -0.017 nan 8.290 nan 0.000 0.411 163 R N 0.670 120.793 120.500 -0.628 0.000 2.096 163 R HA -0.136 4.204 4.340 -0.001 0.000 0.235 163 R C 2.302 178.162 176.300 -0.734 0.000 1.127 163 R CA 2.127 57.692 56.100 -0.891 0.000 0.968 163 R CB -0.249 29.267 30.300 -1.307 0.000 0.861 163 R HN 0.542 nan 8.270 nan 0.000 0.440 164 T N -1.528 112.640 114.554 -0.644 0.000 2.821 164 T HA -0.138 4.211 4.350 -0.001 0.000 0.267 164 T C 1.631 176.192 174.700 -0.232 0.000 1.046 164 T CA 1.065 62.912 62.100 -0.420 0.000 1.139 164 T CB -0.412 68.226 68.868 -0.384 0.000 0.871 164 T HN 0.239 nan 8.240 nan 0.000 0.454 165 Y N 1.691 121.827 120.300 -0.274 0.000 2.153 165 Y HA 0.274 4.823 4.550 -0.002 0.000 0.289 165 Y C 2.528 178.271 175.900 -0.260 0.000 1.127 165 Y CA -0.229 57.685 58.100 -0.311 0.000 1.131 165 Y CB -1.149 37.061 38.460 -0.416 0.000 0.995 165 Y HN 0.169 nan 8.280 nan 0.000 0.505 166 L N -1.859 119.355 121.223 -0.016 0.000 2.083 166 L HA -0.248 4.091 4.340 -0.001 0.000 0.209 166 L C 2.490 179.472 176.870 0.187 0.000 1.083 166 L CA 1.290 56.142 54.840 0.020 0.000 0.752 166 L CB -0.587 41.516 42.059 0.075 0.000 0.899 166 L HN 0.383 nan 8.230 nan 0.000 0.433 167 W N 0.340 121.529 121.300 -0.185 0.000 2.381 167 W HA -0.190 4.468 4.660 -0.002 0.000 0.301 167 W C 2.875 179.329 176.519 -0.108 0.000 1.205 167 W CA 0.584 57.856 57.345 -0.122 0.000 1.285 167 W CB -0.131 29.260 29.460 -0.115 0.000 1.133 167 W HN 0.166 nan 8.180 nan 0.000 0.521 168 R N 0.393 120.965 120.500 0.121 0.000 2.096 168 R HA -0.184 4.156 4.340 -0.001 0.000 0.235 168 R C 2.101 178.394 176.300 -0.011 0.000 1.127 168 R CA 1.643 57.779 56.100 0.059 0.000 0.968 168 R CB -0.412 29.890 30.300 0.003 0.000 0.861 168 R HN 0.156 nan 8.270 nan 0.000 0.440 169 M N -0.990 118.460 119.600 -0.250 0.000 2.193 169 M HA -0.021 4.458 4.480 -0.001 0.000 0.265 169 M C 0.820 176.582 176.300 -0.897 0.000 1.071 169 M CA 1.506 56.365 55.300 -0.734 0.000 1.140 169 M CB 0.235 31.905 32.600 -1.549 0.000 1.369 169 M HN 0.106 nan 8.290 nan 0.000 0.423 170 F N -0.986 118.801 119.950 -0.271 0.000 2.728 170 F HA 0.265 4.792 4.527 -0.000 0.000 0.314 170 F C 0.506 176.199 175.800 -0.177 0.000 1.094 170 F CA -0.538 57.249 58.000 -0.355 0.000 1.217 170 F CB 0.152 38.868 39.000 -0.473 0.000 1.056 170 F HN -0.302 nan 8.300 nan 0.000 0.577 171 K N 1.828 122.202 120.400 -0.045 0.000 2.368 171 K HA 0.026 4.346 4.320 -0.001 0.000 0.282 171 K C 0.540 177.140 176.600 -0.000 0.000 1.035 171 K CA 0.135 56.368 56.287 -0.090 0.000 0.973 171 K CB 0.773 33.175 32.500 -0.164 0.000 0.957 171 K HN 0.039 nan 8.250 nan 0.000 0.474 172 D N 2.381 122.791 120.400 0.016 0.000 2.116 172 D HA -0.202 4.437 4.640 -0.001 0.000 0.193 172 D C 1.559 177.868 176.300 0.015 0.000 0.998 172 D CA 1.815 55.837 54.000 0.036 0.000 0.836 172 D CB 0.107 40.920 40.800 0.022 0.000 0.951 172 D HN 0.652 nan 8.370 nan 0.000 0.449 173 A N 1.072 123.891 122.820 -0.003 0.000 1.972 173 A HA -0.183 4.136 4.320 -0.001 0.000 0.219 173 A C 2.074 179.653 177.584 -0.008 0.000 1.169 173 A CA 1.282 53.313 52.037 -0.008 0.000 0.635 173 A CB -0.239 18.756 19.000 -0.008 0.000 0.810 173 A HN 0.073 nan 8.150 nan 0.000 0.446 174 E N -0.022 120.191 120.200 0.021 0.000 2.046 174 E HA -0.135 4.215 4.350 -0.001 0.000 0.190 174 E C 2.237 178.867 176.600 0.050 0.000 0.982 174 E CA 0.910 57.346 56.400 0.060 0.000 0.800 174 E CB -0.328 29.429 29.700 0.095 0.000 0.756 174 E HN 0.613 nan 8.360 nan 0.000 0.449 175 R N 0.541 121.063 120.500 0.036 0.000 2.105 175 R HA -0.085 4.254 4.340 -0.001 0.000 0.239 175 R C 2.259 178.575 176.300 0.027 0.000 1.135 175 R CA 1.256 57.377 56.100 0.034 0.000 0.967 175 R CB -0.266 30.056 30.300 0.038 0.000 0.861 175 R HN 0.082 nan 8.270 nan 0.000 0.442 176 A N 0.656 123.483 122.820 0.011 0.000 2.014 176 A HA 0.030 4.350 4.320 -0.001 0.000 0.218 176 A C 2.157 179.727 177.584 -0.023 0.000 1.163 176 A CA 1.384 53.419 52.037 -0.003 0.000 0.652 176 A CB -0.227 18.767 19.000 -0.010 0.000 0.808 176 A HN 0.373 nan 8.150 nan 0.000 0.449 177 A N -0.449 122.343 122.820 -0.046 0.000 2.132 177 A HA 0.103 4.423 4.320 -0.001 0.000 0.213 177 A C 0.557 178.129 177.584 -0.020 0.000 1.154 177 A CA 0.277 52.248 52.037 -0.110 0.000 0.753 177 A CB -0.015 18.792 19.000 -0.322 0.000 0.826 177 A HN 0.412 nan 8.150 nan 0.000 0.469 178 N N 0.200 118.933 118.700 0.055 0.000 2.976 178 N HA 0.246 4.985 4.740 -0.001 0.000 0.255 178 N C -2.502 173.063 175.510 0.091 0.000 1.312 178 N CA -1.300 51.818 53.050 0.114 0.000 0.897 178 N CB 0.958 39.558 38.487 0.188 0.000 1.184 178 N HN 0.052 nan 8.380 nan 0.000 0.497 179 P HA -0.125 nan 4.420 nan 0.000 0.216 179 P C 0.964 178.297 177.300 0.055 0.000 1.150 179 P CA 1.261 64.386 63.100 0.043 0.000 0.843 179 P CB 0.497 32.214 31.700 0.028 0.000 0.787 180 E N -2.501 117.746 120.200 0.077 0.000 2.502 180 E HA -0.051 4.298 4.350 -0.001 0.000 0.194 180 E C -0.055 176.643 176.600 0.164 0.000 1.062 180 E CA 0.409 56.863 56.400 0.091 0.000 0.867 180 E CB -0.196 29.549 29.700 0.075 0.000 0.888 180 E HN 0.372 nan 8.360 nan 0.000 0.510 181 Y N 1.810 122.114 120.300 0.005 0.000 2.662 181 Y HA 0.176 4.726 4.550 -0.000 0.000 0.358 181 Y C -0.700 175.205 175.900 0.009 0.000 1.041 181 Y CA -0.800 57.303 58.100 0.005 0.000 1.184 181 Y CB 0.337 38.793 38.460 -0.007 0.000 1.114 181 Y HN -0.268 nan 8.280 nan 0.000 0.650 182 Q N 5.239 124.907 119.800 -0.221 0.000 2.569 182 Q HA 0.139 4.478 4.340 -0.001 0.000 0.226 182 Q C -0.738 175.052 176.000 -0.351 0.000 1.136 182 Q CA -0.616 55.057 55.803 -0.217 0.000 0.947 182 Q CB 0.574 29.257 28.738 -0.092 0.000 1.218 182 Q HN 0.678 nan 8.270 nan 0.000 0.547 183 F N 3.285 122.802 119.950 -0.721 0.000 2.602 183 F HA -0.108 4.418 4.527 -0.002 0.000 0.385 183 F C 1.061 176.685 175.800 -0.294 0.000 1.063 183 F CA 0.837 58.438 58.000 -0.665 0.000 1.233 183 F CB 0.514 39.019 39.000 -0.824 0.000 1.067 183 F HN 0.347 nan 8.300 nan 0.000 0.564 184 K N 3.805 123.655 120.400 -0.917 0.000 2.533 184 K HA 0.389 4.708 4.320 -0.001 0.000 0.202 184 K C 0.568 176.785 176.600 -0.638 0.000 1.096 184 K CA -0.081 55.883 56.287 -0.538 0.000 1.056 184 K CB 0.293 32.635 32.500 -0.263 0.000 0.890 184 K HN 0.657 nan 8.250 nan 0.000 0.552 185 G N 1.078 109.036 108.800 -1.402 0.000 2.574 185 G HA2 0.379 4.338 3.960 -0.001 0.000 0.248 185 G HA3 0.379 4.338 3.960 -0.001 0.000 0.248 185 G C -1.279 173.626 174.900 0.009 0.000 1.422 185 G CA -0.546 44.178 45.100 -0.627 0.000 1.051 185 G HN 0.178 nan 8.290 nan 0.000 0.560 186 F N 1.104 121.203 119.950 0.248 0.000 2.507 186 F HA 0.614 5.140 4.527 -0.001 0.000 0.325 186 F C 0.049 176.176 175.800 0.545 0.000 1.116 186 F CA -1.384 56.851 58.000 0.392 0.000 0.930 186 F CB 2.067 41.200 39.000 0.221 0.000 1.146 186 F HN 0.474 nan 8.300 nan 0.000 0.447 187 S N 5.241 120.857 115.700 -0.140 0.000 2.500 187 S HA 0.620 5.090 4.470 -0.001 0.000 0.301 187 S C -1.837 172.566 174.600 -0.329 0.000 1.092 187 S CA -0.599 57.556 58.200 -0.076 0.000 1.030 187 S CB 1.779 65.087 63.200 0.180 0.000 1.031 187 S HN 0.747 nan 8.310 nan 0.000 0.483 188 W N 4.314 125.414 121.300 -0.333 0.000 2.647 188 W HA 0.595 5.254 4.660 -0.002 0.000 0.328 188 W C -2.148 174.359 176.519 -0.020 0.000 1.018 188 W CA -1.792 55.388 57.345 -0.275 0.000 1.245 188 W CB 1.478 30.809 29.460 -0.216 0.000 1.356 188 W HN 0.728 nan 8.180 nan 0.000 0.443 189 L N 7.190 128.657 121.223 0.407 0.000 2.282 189 L HA 0.665 5.005 4.340 -0.001 0.000 0.288 189 L C -1.283 175.709 176.870 0.204 0.000 1.033 189 L CA -0.525 54.486 54.840 0.286 0.000 0.807 189 L CB 1.584 43.884 42.059 0.401 0.000 1.209 189 L HN 0.082 nan 8.230 nan 0.000 0.423 190 V N 6.370 126.347 119.914 0.104 0.000 2.334 190 V HA 0.393 4.512 4.120 -0.001 0.000 0.281 190 V C -0.747 175.516 176.094 0.283 0.000 1.016 190 V CA -0.408 61.961 62.300 0.115 0.000 0.832 190 V CB 0.888 32.683 31.823 -0.047 0.000 0.999 190 V HN 0.609 nan 8.190 nan 0.000 0.439 191 F N 3.918 123.971 119.950 0.172 0.000 2.449 191 F HA 0.845 5.372 4.527 -0.000 0.000 0.342 191 F C 0.440 176.376 175.800 0.228 0.000 1.127 191 F CA -1.489 56.644 58.000 0.221 0.000 0.975 191 F CB 1.698 40.885 39.000 0.311 0.000 1.146 191 F HN 0.503 nan 8.300 nan 0.000 0.444 192 G N 5.329 114.234 108.800 0.175 0.000 2.417 192 G HA2 0.621 4.581 3.960 -0.001 0.000 0.320 192 G HA3 0.621 4.581 3.960 -0.001 0.000 0.320 192 G C -1.586 173.181 174.900 -0.221 0.000 1.204 192 G CA -0.574 44.513 45.100 -0.022 0.000 0.923 192 G HN 0.982 nan 8.290 nan 0.000 0.466 193 V N 0.016 119.765 119.914 -0.275 0.000 3.188 193 V HA 0.713 4.833 4.120 -0.001 0.000 0.305 193 V C -2.204 173.798 176.094 -0.152 0.000 1.232 193 V CA -1.887 60.263 62.300 -0.249 0.000 1.043 193 V CB 2.217 33.784 31.823 -0.427 0.000 1.068 193 V HN 0.443 nan 8.190 nan 0.000 0.439 194 P HA 0.055 nan 4.420 nan 0.000 0.220 194 P C 0.539 177.779 177.300 -0.098 0.000 1.152 194 P CA 1.800 64.856 63.100 -0.073 0.000 0.812 194 P CB 0.215 31.901 31.700 -0.023 0.000 0.792 195 T N -6.033 108.451 114.554 -0.118 0.000 2.841 195 T HA 0.359 4.709 4.350 -0.001 0.000 0.296 195 T C 0.930 175.535 174.700 -0.159 0.000 1.166 195 T CA -0.362 61.668 62.100 -0.116 0.000 1.007 195 T CB 1.066 69.887 68.868 -0.079 0.000 1.253 195 T HN -0.317 nan 8.240 nan 0.000 0.511 196 T N 2.139 116.604 114.554 -0.148 0.000 2.746 196 T HA 0.060 4.409 4.350 -0.001 0.000 0.267 196 T C -0.856 173.760 174.700 -0.140 0.000 1.039 196 T CA 1.676 63.669 62.100 -0.179 0.000 1.142 196 T CB -1.087 67.702 68.868 -0.131 0.000 0.866 196 T HN 0.635 nan 8.240 nan 0.000 0.444 197 P HA 0.006 nan 4.420 nan 0.000 0.228 197 P C 0.490 177.743 177.300 -0.077 0.000 1.151 197 P CA 0.962 64.019 63.100 -0.071 0.000 0.770 197 P CB -0.261 31.409 31.700 -0.050 0.000 0.786 198 N N -0.567 118.072 118.700 -0.102 0.000 2.398 198 N HA 0.105 4.844 4.740 -0.001 0.000 0.188 198 N C 0.512 175.944 175.510 -0.130 0.000 1.122 198 N CA -0.086 52.903 53.050 -0.101 0.000 0.866 198 N CB -0.338 38.087 38.487 -0.104 0.000 0.970 198 N HN 0.148 nan 8.380 nan 0.000 0.462 199 I N 2.347 122.824 120.570 -0.156 0.000 2.460 199 I HA -0.018 4.151 4.170 -0.001 0.000 0.297 199 I C -0.173 176.007 176.117 0.105 0.000 1.139 199 I CA -0.071 61.162 61.300 -0.111 0.000 1.340 199 I CB -0.067 37.806 38.000 -0.212 0.000 1.444 199 I HN -0.010 nan 8.210 nan 0.000 0.557 200 L N 7.971 129.341 121.223 0.244 0.000 2.513 200 L HA -0.006 4.334 4.340 -0.001 0.000 0.272 200 L C 0.184 177.148 176.870 0.156 0.000 1.187 200 L CA -0.130 54.735 54.840 0.041 0.000 0.895 200 L CB -0.414 41.671 42.059 0.043 0.000 1.147 200 L HN 0.590 nan 8.230 nan 0.000 0.483 201 Y N 0.705 121.116 120.300 0.185 0.000 4.272 201 Y HA -0.338 4.211 4.550 -0.001 0.000 0.232 201 Y C 1.704 177.763 175.900 0.265 0.000 1.149 201 Y CA 0.991 59.213 58.100 0.203 0.000 1.961 201 Y CB -1.954 36.623 38.460 0.195 0.000 1.611 201 Y HN 0.638 nan 8.280 nan 0.000 0.682 202 K N 0.699 121.286 120.400 0.312 0.000 2.015 202 K HA -0.307 4.012 4.320 -0.001 0.000 0.216 202 K C 1.605 178.369 176.600 0.274 0.000 1.052 202 K CA 2.389 58.859 56.287 0.305 0.000 0.937 202 K CB -0.035 32.564 32.500 0.166 0.000 0.719 202 K HN 0.416 nan 8.250 nan 0.000 0.446 203 E N 0.744 121.063 120.200 0.198 0.000 2.070 203 E HA -0.199 4.150 4.350 -0.001 0.000 0.197 203 E C 1.926 178.616 176.600 0.151 0.000 1.004 203 E CA 1.902 58.393 56.400 0.151 0.000 0.805 203 E CB -0.088 29.676 29.700 0.107 0.000 0.744 203 E HN 0.449 nan 8.360 nan 0.000 0.451 204 E N -0.121 120.193 120.200 0.189 0.000 2.107 204 E HA -0.086 4.263 4.350 -0.001 0.000 0.191 204 E C 2.107 178.767 176.600 0.099 0.000 0.982 204 E CA 0.505 56.959 56.400 0.090 0.000 0.809 204 E CB -0.066 29.694 29.700 0.100 0.000 0.756 204 E HN 0.193 nan 8.360 nan 0.000 0.459 205 L N 0.976 122.375 121.223 0.293 0.000 2.046 205 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 205 L C 2.220 179.283 176.870 0.321 0.000 1.077 205 L CA 1.295 56.346 54.840 0.352 0.000 0.747 205 L CB -0.325 42.023 42.059 0.482 0.000 0.896 205 L HN 0.135 nan 8.230 nan 0.000 0.432 206 E N -0.354 120.002 120.200 0.261 0.000 2.208 206 E HA -0.240 4.109 4.350 -0.001 0.000 0.193 206 E C 1.960 178.632 176.600 0.120 0.000 0.988 206 E CA 0.742 57.255 56.400 0.189 0.000 0.828 206 E CB -0.008 29.802 29.700 0.184 0.000 0.763 206 E HN 0.480 nan 8.360 nan 0.000 0.478 207 E N 1.157 121.408 120.200 0.086 0.000 2.106 207 E HA -0.175 4.174 4.350 -0.001 0.000 0.192 207 E C 2.068 178.680 176.600 0.020 0.000 0.984 207 E CA 0.711 57.127 56.400 0.028 0.000 0.806 207 E CB 0.044 29.737 29.700 -0.011 0.000 0.750 207 E HN 0.233 nan 8.360 nan 0.000 0.458 208 I N 0.817 121.400 120.570 0.021 0.000 2.252 208 I HA -0.261 3.908 4.170 -0.001 0.000 0.245 208 I C 2.795 178.974 176.117 0.102 0.000 1.102 208 I CA 1.084 62.378 61.300 -0.009 0.000 1.385 208 I CB -0.290 37.585 38.000 -0.208 0.000 1.064 208 I HN 0.246 nan 8.210 nan 0.000 0.414 209 Q N 0.413 120.365 119.800 0.253 0.000 2.167 209 Q HA -0.220 4.120 4.340 -0.001 0.000 0.202 209 Q C 2.236 178.266 176.000 0.050 0.000 0.970 209 Q CA 1.181 57.099 55.803 0.192 0.000 0.855 209 Q CB 0.169 28.932 28.738 0.042 0.000 0.911 209 Q HN 0.471 nan 8.270 nan 0.000 0.438 210 Q N 0.224 120.041 119.800 0.029 0.000 2.123 210 Q HA -0.108 4.231 4.340 -0.001 0.000 0.199 210 Q C 1.668 177.631 176.000 -0.062 0.000 0.966 210 Q CA 1.174 56.968 55.803 -0.014 0.000 0.845 210 Q CB 0.111 28.843 28.738 -0.009 0.000 0.907 210 Q HN 0.361 nan 8.270 nan 0.000 0.439 211 K N -0.762 119.585 120.400 -0.088 0.000 2.186 211 K HA -0.036 4.283 4.320 -0.001 0.000 0.202 211 K C 0.200 176.525 176.600 -0.459 0.000 1.052 211 K CA 0.615 56.744 56.287 -0.263 0.000 0.965 211 K CB 0.332 32.663 32.500 -0.282 0.000 0.746 211 K HN 0.106 nan 8.250 nan 0.000 0.457 212 Y N 0.749 120.984 120.300 -0.108 0.000 2.525 212 Y HA 0.173 4.723 4.550 -0.001 0.000 0.365 212 Y C -1.894 173.976 175.900 -0.051 0.000 0.929 212 Y CA -2.223 55.813 58.100 -0.106 0.000 1.196 212 Y CB 0.796 39.053 38.460 -0.338 0.000 1.232 212 Y HN 0.026 nan 8.280 nan 0.000 0.613 213 P HA -0.173 nan 4.420 nan 0.000 0.219 213 P C 0.389 177.730 177.300 0.067 0.000 1.146 213 P CA 1.644 64.760 63.100 0.027 0.000 0.808 213 P CB 0.598 32.288 31.700 -0.017 0.000 0.779 214 D N -0.956 119.511 120.400 0.112 0.000 2.360 214 D HA 0.031 4.670 4.640 -0.001 0.000 0.210 214 D C 0.890 177.362 176.300 0.287 0.000 1.047 214 D CA 0.427 54.503 54.000 0.127 0.000 0.854 214 D CB -0.070 40.774 40.800 0.074 0.000 0.936 214 D HN 0.300 nan 8.370 nan 0.000 0.514 215 N N -0.715 118.213 118.700 0.380 0.000 2.181 215 N HA 0.084 4.823 4.740 -0.001 0.000 0.207 215 N C -0.639 175.209 175.510 0.563 0.000 1.182 215 N CA -0.153 53.231 53.050 0.557 0.000 0.893 215 N CB 1.034 39.888 38.487 0.611 0.000 1.032 215 N HN -0.063 nan 8.380 nan 0.000 0.513 216 F N 1.290 121.305 119.950 0.108 0.000 2.573 216 F HA 0.477 5.004 4.527 -0.000 0.000 0.316 216 F C -1.174 174.588 175.800 -0.064 0.000 1.148 216 F CA -1.258 56.688 58.000 -0.089 0.000 0.940 216 F CB 1.271 40.056 39.000 -0.358 0.000 1.214 216 F HN -0.305 nan 8.300 nan 0.000 0.448 217 R N 6.086 126.163 120.500 -0.705 0.000 2.494 217 R HA 0.741 5.080 4.340 -0.001 0.000 0.305 217 R C -2.164 173.561 176.300 -0.959 0.000 0.959 217 R CA -0.901 54.755 56.100 -0.740 0.000 0.864 217 R CB 1.607 31.472 30.300 -0.725 0.000 1.159 217 R HN 0.720 nan 8.270 nan 0.000 0.446 218 L N 3.458 124.217 121.223 -0.774 0.000 2.319 218 L HA 0.492 4.832 4.340 -0.001 0.000 0.281 218 L C -1.362 175.307 176.870 -0.336 0.000 1.005 218 L CA 0.165 54.668 54.840 -0.562 0.000 0.828 218 L CB 2.136 43.863 42.059 -0.555 0.000 1.227 218 L HN 0.643 nan 8.230 nan 0.000 0.415 219 T N 4.695 119.181 114.554 -0.114 0.000 2.812 219 T HA 0.546 4.895 4.350 -0.001 0.000 0.282 219 T C -1.084 173.634 174.700 0.029 0.000 0.990 219 T CA -0.164 61.931 62.100 -0.007 0.000 0.960 219 T CB 0.644 69.661 68.868 0.249 0.000 0.948 219 T HN 0.249 nan 8.240 nan 0.000 0.438 220 Y N 1.026 121.417 120.300 0.152 0.000 2.457 220 Y HA 0.670 5.220 4.550 -0.001 0.000 0.333 220 Y C 0.289 176.232 175.900 0.073 0.000 1.119 220 Y CA -1.705 56.463 58.100 0.112 0.000 1.143 220 Y CB 1.446 39.946 38.460 0.067 0.000 1.230 220 Y HN 0.731 nan 8.280 nan 0.000 0.469 221 A N 3.664 126.609 122.820 0.210 0.000 2.545 221 A HA 0.645 4.964 4.320 -0.001 0.000 0.300 221 A C -1.104 176.467 177.584 -0.021 0.000 1.252 221 A CA -0.491 51.596 52.037 0.084 0.000 0.753 221 A CB -0.506 18.551 19.000 0.094 0.000 1.144 221 A HN 0.708 nan 8.150 nan 0.000 0.457 222 I N 3.153 123.689 120.570 -0.057 0.000 2.337 222 I HA 0.114 4.284 4.170 -0.001 0.000 0.285 222 I C 1.648 177.667 176.117 -0.162 0.000 1.041 222 I CA -0.294 60.932 61.300 -0.124 0.000 1.199 222 I CB 1.485 39.413 38.000 -0.120 0.000 1.370 222 I HN 0.753 nan 8.210 nan 0.000 0.470 223 S N 5.612 121.174 115.700 -0.230 0.000 2.374 223 S HA -0.173 4.296 4.470 -0.001 0.000 0.227 223 S C 1.747 176.227 174.600 -0.199 0.000 1.037 223 S CA 0.887 58.883 58.200 -0.341 0.000 1.024 223 S CB -0.098 62.852 63.200 -0.417 0.000 0.861 223 S HN 0.581 nan 8.310 nan 0.000 0.456 224 R N 1.235 121.662 120.500 -0.122 0.000 2.310 224 R HA 0.301 4.640 4.340 -0.001 0.000 0.202 224 R C 0.917 177.176 176.300 -0.068 0.000 0.933 224 R CA 0.509 56.563 56.100 -0.077 0.000 1.054 224 R CB -0.436 29.832 30.300 -0.052 0.000 0.985 224 R HN 0.707 nan 8.270 nan 0.000 0.489 225 E N -0.357 119.796 120.200 -0.079 0.000 2.606 225 E HA 0.116 4.465 4.350 -0.001 0.000 0.224 225 E C -0.280 176.291 176.600 -0.048 0.000 0.930 225 E CA 0.056 56.422 56.400 -0.057 0.000 1.125 225 E CB 0.898 30.564 29.700 -0.057 0.000 1.123 225 E HN 0.187 nan 8.360 nan 0.000 0.522 226 Q N 0.544 120.304 119.800 -0.067 0.000 2.389 226 Q HA 0.430 4.770 4.340 -0.001 0.000 0.277 226 Q C -0.960 174.999 176.000 -0.070 0.000 1.082 226 Q CA -0.980 54.792 55.803 -0.050 0.000 0.810 226 Q CB 2.235 30.953 28.738 -0.033 0.000 1.374 226 Q HN -0.228 nan 8.270 nan 0.000 0.422 227 K N 1.781 122.156 120.400 -0.042 0.000 2.259 227 K HA 0.369 4.689 4.320 -0.001 0.000 0.252 227 K C -0.537 176.050 176.600 -0.021 0.000 0.936 227 K CA -0.775 55.489 56.287 -0.039 0.000 0.810 227 K CB 1.484 33.972 32.500 -0.021 0.000 1.143 227 K HN 0.720 nan 8.250 nan 0.000 0.427 228 N N 0.676 119.367 118.700 -0.015 0.000 2.379 228 N HA 0.226 4.965 4.740 -0.001 0.000 0.260 228 N C -2.106 173.409 175.510 0.007 0.000 1.254 228 N CA -1.315 51.738 53.050 0.004 0.000 0.958 228 N CB -0.146 38.355 38.487 0.022 0.000 1.208 228 N HN 0.095 nan 8.380 nan 0.000 0.532 229 P HA -0.120 nan 4.420 nan 0.000 0.220 229 P C 0.500 177.805 177.300 0.008 0.000 1.144 229 P CA 1.351 64.454 63.100 0.006 0.000 0.800 229 P CB 0.150 31.852 31.700 0.002 0.000 0.772 230 Q N -2.074 117.734 119.800 0.014 0.000 2.425 230 Q HA 0.259 4.598 4.340 -0.001 0.000 0.204 230 Q C 1.566 177.575 176.000 0.016 0.000 0.933 230 Q CA 0.958 56.771 55.803 0.016 0.000 0.939 230 Q CB -0.524 28.229 28.738 0.023 0.000 1.044 230 Q HN 0.225 nan 8.270 nan 0.000 0.513 231 G N -1.222 107.586 108.800 0.013 0.000 2.176 231 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.232 231 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.232 231 G C 0.442 175.349 174.900 0.012 0.000 0.986 231 G CA -0.308 44.798 45.100 0.010 0.000 0.643 231 G HN 0.603 nan 8.290 nan 0.000 0.522 232 G N -0.509 108.305 108.800 0.023 0.000 2.547 232 G HA2 0.586 4.546 3.960 -0.001 0.000 0.291 232 G HA3 0.586 4.546 3.960 -0.001 0.000 0.291 232 G C 0.246 175.144 174.900 -0.002 0.000 1.211 232 G CA -0.672 44.450 45.100 0.037 0.000 0.950 232 G HN 0.484 nan 8.290 nan 0.000 0.504 233 R N -0.824 119.663 120.500 -0.022 0.000 2.679 233 R HA 0.135 4.475 4.340 -0.001 0.000 0.268 233 R C 0.210 176.278 176.300 -0.386 0.000 1.044 233 R CA -0.327 55.647 56.100 -0.210 0.000 1.105 233 R CB 0.526 30.660 30.300 -0.277 0.000 0.989 233 R HN 0.425 nan 8.270 nan 0.000 0.447 234 M N 3.306 122.668 119.600 -0.397 0.000 2.184 234 M HA 0.160 4.639 4.480 -0.001 0.000 0.351 234 M C -1.567 174.433 176.300 -0.500 0.000 1.395 234 M CA 0.538 55.658 55.300 -0.301 0.000 1.117 234 M CB 0.239 32.754 32.600 -0.140 0.000 1.708 234 M HN 0.354 nan 8.290 nan 0.000 0.468 235 Y N 3.352 123.672 120.300 0.032 0.000 2.630 235 Y HA 0.401 4.950 4.550 -0.001 0.000 0.337 235 Y C 0.968 176.897 175.900 0.049 0.000 1.051 235 Y CA -0.884 57.236 58.100 0.033 0.000 1.121 235 Y CB 0.846 39.322 38.460 0.026 0.000 1.299 235 Y HN 0.699 nan 8.280 nan 0.000 0.498 236 I N 1.052 121.765 120.570 0.239 0.000 2.264 236 I HA -0.335 3.834 4.170 -0.001 0.000 0.248 236 I C 2.166 178.362 176.117 0.131 0.000 1.111 236 I CA 1.671 63.068 61.300 0.163 0.000 1.382 236 I CB -0.086 38.005 38.000 0.152 0.000 1.060 236 I HN 0.779 nan 8.210 nan 0.000 0.418 237 Q N -0.017 119.865 119.800 0.137 0.000 2.170 237 Q HA -0.250 4.089 4.340 -0.001 0.000 0.203 237 Q C 1.301 177.355 176.000 0.090 0.000 0.976 237 Q CA 1.719 57.580 55.803 0.097 0.000 0.858 237 Q CB -0.760 28.027 28.738 0.082 0.000 0.907 237 Q HN 0.567 nan 8.270 nan 0.000 0.433 238 D N 0.699 121.170 120.400 0.117 0.000 2.149 238 D HA -0.069 4.570 4.640 -0.001 0.000 0.201 238 D C 1.990 178.339 176.300 0.080 0.000 0.972 238 D CA 0.624 54.677 54.000 0.089 0.000 0.835 238 D CB 0.033 40.888 40.800 0.091 0.000 0.966 238 D HN 0.164 nan 8.370 nan 0.000 0.476 239 R N 0.696 121.263 120.500 0.111 0.000 2.115 239 R HA -0.006 4.334 4.340 -0.001 0.000 0.226 239 R C 2.407 178.810 176.300 0.171 0.000 1.100 239 R CA 0.238 56.438 56.100 0.168 0.000 0.980 239 R CB -0.904 29.507 30.300 0.184 0.000 0.875 239 R HN 0.148 nan 8.270 nan 0.000 0.445 240 V N 1.169 121.131 119.914 0.080 0.000 2.427 240 V HA -0.168 3.951 4.120 -0.001 0.000 0.248 240 V C 2.477 178.588 176.094 0.029 0.000 1.051 240 V CA 1.752 64.068 62.300 0.027 0.000 1.048 240 V CB -0.756 31.070 31.823 0.006 0.000 0.666 240 V HN 0.276 nan 8.190 nan 0.000 0.456 241 A N -0.441 122.393 122.820 0.023 0.000 1.930 241 A HA -0.254 4.065 4.320 -0.001 0.000 0.217 241 A C 2.275 179.848 177.584 -0.019 0.000 1.175 241 A CA 1.845 53.880 52.037 -0.003 0.000 0.627 241 A CB -0.490 18.511 19.000 0.001 0.000 0.815 241 A HN 0.604 nan 8.150 nan 0.000 0.443 242 E N -0.875 119.304 120.200 -0.035 0.000 2.110 242 E HA -0.223 4.127 4.350 -0.001 0.000 0.193 242 E C 0.452 176.867 176.600 -0.308 0.000 0.988 242 E CA 1.287 57.582 56.400 -0.175 0.000 0.804 242 E CB -0.070 29.498 29.700 -0.220 0.000 0.745 242 E HN 0.842 nan 8.360 nan 0.000 0.458 243 H N -1.559 117.561 119.070 0.082 0.000 2.467 243 H HA 0.368 4.923 4.556 -0.001 0.000 0.275 243 H C 0.906 176.281 175.328 0.079 0.000 1.131 243 H CA 0.207 56.338 56.048 0.139 0.000 0.989 243 H CB 1.030 30.947 29.762 0.260 0.000 1.696 243 H HN 0.190 nan 8.280 nan 0.000 0.574 244 A N 0.623 123.499 122.820 0.093 0.000 1.892 244 A HA -0.231 4.088 4.320 -0.001 0.000 0.218 244 A C 1.816 179.462 177.584 0.104 0.000 1.188 244 A CA 2.100 54.163 52.037 0.044 0.000 0.631 244 A CB -0.178 18.807 19.000 -0.025 0.000 0.822 244 A HN 0.352 nan 8.150 nan 0.000 0.447 245 D N -0.506 119.967 120.400 0.121 0.000 2.117 245 D HA -0.157 4.482 4.640 -0.001 0.000 0.197 245 D C 2.226 178.659 176.300 0.221 0.000 0.987 245 D CA 1.597 55.702 54.000 0.175 0.000 0.829 245 D CB -0.451 40.427 40.800 0.130 0.000 0.961 245 D HN 0.671 nan 8.370 nan 0.000 0.460 246 Q N 0.186 120.130 119.800 0.240 0.000 2.050 246 Q HA -0.070 4.269 4.340 -0.001 0.000 0.202 246 Q C 2.607 178.787 176.000 0.300 0.000 0.980 246 Q CA 0.766 56.743 55.803 0.290 0.000 0.840 246 Q CB -0.150 28.857 28.738 0.448 0.000 0.898 246 Q HN 0.284 nan 8.270 nan 0.000 0.424 247 L N -0.092 121.289 121.223 0.262 0.000 2.042 247 L HA -0.197 4.143 4.340 -0.001 0.000 0.210 247 L C 2.341 179.324 176.870 0.188 0.000 1.076 247 L CA 1.183 56.127 54.840 0.174 0.000 0.749 247 L CB -0.614 41.451 42.059 0.009 0.000 0.893 247 L HN 0.530 nan 8.230 nan 0.000 0.432 248 W N 1.256 122.540 121.300 -0.025 0.000 2.358 248 W HA -0.224 4.435 4.660 -0.001 0.000 0.303 248 W C 2.242 178.761 176.519 -0.002 0.000 1.208 248 W CA 1.338 58.632 57.345 -0.085 0.000 1.274 248 W CB -0.109 29.262 29.460 -0.148 0.000 1.138 248 W HN 0.268 nan 8.180 nan 0.000 0.515 249 Q N 0.662 120.373 119.800 -0.148 0.000 2.124 249 Q HA -0.222 4.117 4.340 -0.001 0.000 0.202 249 Q C 2.420 178.325 176.000 -0.159 0.000 0.977 249 Q CA 1.948 57.602 55.803 -0.249 0.000 0.850 249 Q CB -0.538 28.173 28.738 -0.045 0.000 0.901 249 Q HN 0.397 nan 8.270 nan 0.000 0.429 250 L N 0.140 121.374 121.223 0.017 0.000 2.056 250 L HA -0.156 4.183 4.340 -0.001 0.000 0.207 250 L C 2.273 179.193 176.870 0.083 0.000 1.078 250 L CA 0.835 55.743 54.840 0.115 0.000 0.749 250 L CB -0.313 41.919 42.059 0.289 0.000 0.901 250 L HN 0.236 nan 8.230 nan 0.000 0.433 251 I N -0.152 120.452 120.570 0.057 0.000 2.454 251 I HA -0.277 3.893 4.170 -0.001 0.000 0.254 251 I C 2.273 178.400 176.117 0.017 0.000 1.156 251 I CA 1.230 62.609 61.300 0.131 0.000 1.433 251 I CB -0.215 37.950 38.000 0.276 0.000 1.082 251 I HN 0.218 nan 8.210 nan 0.000 0.432 252 K N 0.342 120.568 120.400 -0.290 0.000 2.365 252 K HA -0.089 4.230 4.320 -0.001 0.000 0.199 252 K C 0.859 177.438 176.600 -0.036 0.000 1.045 252 K CA 0.128 56.252 56.287 -0.271 0.000 0.962 252 K CB -0.261 31.903 32.500 -0.560 0.000 0.759 252 K HN 0.224 nan 8.250 nan 0.000 0.469 253 N N 2.263 120.964 118.700 0.001 0.000 2.475 253 N HA -0.075 4.664 4.740 -0.001 0.000 0.267 253 N C 0.854 176.411 175.510 0.078 0.000 1.169 253 N CA 0.280 53.358 53.050 0.048 0.000 0.947 253 N CB 1.114 39.647 38.487 0.077 0.000 1.061 253 N HN 0.194 nan 8.380 nan 0.000 0.466 254 Q N 2.734 122.573 119.800 0.065 0.000 2.368 254 Q HA -0.125 4.214 4.340 -0.001 0.000 0.210 254 Q C 0.321 176.368 176.000 0.079 0.000 0.982 254 Q CA 1.365 57.204 55.803 0.059 0.000 0.884 254 Q CB -0.005 28.761 28.738 0.046 0.000 0.933 254 Q HN 0.513 nan 8.270 nan 0.000 0.460 255 K N 0.526 120.995 120.400 0.116 0.000 2.358 255 K HA 0.169 4.488 4.320 -0.001 0.000 0.197 255 K C -0.288 176.475 176.600 0.272 0.000 1.025 255 K CA 0.000 56.397 56.287 0.183 0.000 1.104 255 K CB 0.900 33.499 32.500 0.165 0.000 0.855 255 K HN 0.068 nan 8.250 nan 0.000 0.531 256 T N 1.197 115.877 114.554 0.211 0.000 2.869 256 T HA 0.168 4.518 4.350 -0.001 0.000 0.295 256 T C -0.622 174.209 174.700 0.219 0.000 0.987 256 T CA -0.008 62.252 62.100 0.267 0.000 1.109 256 T CB 0.535 69.543 68.868 0.234 0.000 0.932 256 T HN 0.109 nan 8.240 nan 0.000 0.518 257 H N 0.614 119.813 119.070 0.215 0.000 2.572 257 H HA 0.563 5.119 4.556 -0.001 0.000 0.359 257 H C -0.119 175.273 175.328 0.106 0.000 1.134 257 H CA -0.335 55.812 56.048 0.164 0.000 1.187 257 H CB 1.589 31.460 29.762 0.181 0.000 1.597 257 H HN 0.488 nan 8.280 nan 0.000 0.524 258 T N 2.755 117.321 114.554 0.021 0.000 2.841 258 T HA 0.424 4.773 4.350 -0.001 0.000 0.283 258 T C -1.236 173.170 174.700 -0.490 0.000 1.000 258 T CA -0.685 61.337 62.100 -0.129 0.000 0.977 258 T CB 0.568 69.309 68.868 -0.212 0.000 0.979 258 T HN 0.326 nan 8.240 nan 0.000 0.446 259 Y N 1.665 121.876 120.300 -0.148 0.000 2.391 259 Y HA 0.649 5.199 4.550 -0.001 0.000 0.341 259 Y C -0.087 175.733 175.900 -0.135 0.000 0.965 259 Y CA -1.184 56.849 58.100 -0.112 0.000 1.067 259 Y CB 1.298 39.760 38.460 0.003 0.000 1.199 259 Y HN 0.453 nan 8.280 nan 0.000 0.450 260 I N 3.376 123.925 120.570 -0.034 0.000 2.436 260 I HA 0.543 4.713 4.170 -0.001 0.000 0.289 260 I C -0.991 175.156 176.117 0.050 0.000 1.010 260 I CA -0.652 60.637 61.300 -0.017 0.000 1.098 260 I CB 1.677 39.632 38.000 -0.075 0.000 1.266 260 I HN 0.633 nan 8.210 nan 0.000 0.434 261 C N 4.775 124.110 119.300 0.058 0.000 2.985 261 C HA 0.953 5.412 4.460 -0.001 0.000 0.332 261 C C -0.051 174.939 174.990 -0.001 0.000 1.164 261 C CA 0.405 59.456 59.018 0.055 0.000 1.347 261 C CB 0.861 28.665 27.740 0.106 0.000 1.764 261 C HN 1.129 nan 8.230 nan 0.000 0.489 262 G N 4.714 113.411 108.800 -0.172 0.000 2.359 262 G HA2 0.227 4.186 3.960 -0.001 0.000 0.303 262 G HA3 0.227 4.186 3.960 -0.001 0.000 0.303 262 G C -3.530 170.921 174.900 -0.749 0.000 1.293 262 G CA -0.845 44.051 45.100 -0.340 0.000 0.964 262 G HN 0.556 nan 8.290 nan 0.000 0.531 263 P HA 0.248 nan 4.420 nan 0.000 0.265 263 P C 0.447 177.594 177.300 -0.256 0.000 1.193 263 P CA -0.085 62.761 63.100 -0.423 0.000 0.765 263 P CB 0.468 32.083 31.700 -0.142 0.000 0.823 264 R N 2.522 122.906 120.500 -0.194 0.000 2.811 264 R HA 0.236 4.575 4.340 -0.001 0.000 0.265 264 R C 1.002 177.260 176.300 -0.071 0.000 1.026 264 R CA 1.319 57.359 56.100 -0.100 0.000 1.142 264 R CB -0.572 29.695 30.300 -0.056 0.000 1.027 264 R HN 0.805 nan 8.270 nan 0.000 0.465 265 G N 2.505 111.279 108.800 -0.043 0.000 2.159 265 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.170 265 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.170 265 G C 0.447 175.325 174.900 -0.036 0.000 1.007 265 G CA 0.373 45.447 45.100 -0.044 0.000 0.672 265 G HN 0.617 nan 8.290 nan 0.000 0.507 266 M N -1.598 117.997 119.600 -0.008 0.000 2.653 266 M HA 0.455 4.935 4.480 -0.001 0.000 0.259 266 M C 1.710 178.048 176.300 0.064 0.000 1.244 266 M CA 0.920 56.233 55.300 0.021 0.000 1.163 266 M CB -0.344 32.273 32.600 0.029 0.000 1.309 266 M HN 0.089 nan 8.290 nan 0.000 0.509 267 E N 1.994 122.243 120.200 0.083 0.000 2.077 267 E HA -0.219 4.130 4.350 -0.001 0.000 0.193 267 E C 1.911 178.595 176.600 0.139 0.000 0.989 267 E CA 1.760 58.248 56.400 0.147 0.000 0.800 267 E CB -0.204 29.592 29.700 0.160 0.000 0.746 267 E HN 0.658 nan 8.360 nan 0.000 0.452 268 E N 0.502 120.753 120.200 0.086 0.000 2.049 268 E HA -0.198 4.151 4.350 -0.001 0.000 0.198 268 E C 2.227 178.868 176.600 0.068 0.000 1.007 268 E CA 1.444 57.885 56.400 0.070 0.000 0.809 268 E CB -0.261 29.460 29.700 0.035 0.000 0.749 268 E HN 0.272 nan 8.360 nan 0.000 0.450 269 G N 0.891 109.722 108.800 0.052 0.000 2.422 269 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.218 269 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.218 269 G C 1.596 176.530 174.900 0.055 0.000 1.146 269 G CA 0.832 45.958 45.100 0.045 0.000 0.769 269 G HN 0.270 nan 8.290 nan 0.000 0.547 270 I N 0.873 121.497 120.570 0.090 0.000 2.226 270 I HA -0.119 4.050 4.170 -0.001 0.000 0.245 270 I C 2.193 178.364 176.117 0.089 0.000 1.100 270 I CA 1.103 62.467 61.300 0.107 0.000 1.374 270 I CB -0.143 37.972 38.000 0.191 0.000 1.057 270 I HN 0.041 nan 8.210 nan 0.000 0.413 271 D N 1.059 121.558 120.400 0.165 0.000 2.144 271 D HA -0.118 4.522 4.640 -0.001 0.000 0.200 271 D C 2.262 178.597 176.300 0.059 0.000 0.978 271 D CA 1.451 55.577 54.000 0.210 0.000 0.833 271 D CB -0.112 40.863 40.800 0.291 0.000 0.961 271 D HN 0.329 nan 8.370 nan 0.000 0.470 272 A N 1.149 123.991 122.820 0.037 0.000 1.902 272 A HA -0.069 4.250 4.320 -0.001 0.000 0.217 272 A C 2.323 179.867 177.584 -0.065 0.000 1.181 272 A CA 2.225 54.260 52.037 -0.004 0.000 0.623 272 A CB -0.657 18.347 19.000 0.006 0.000 0.818 272 A HN 0.239 nan 8.150 nan 0.000 0.443 273 A N -0.261 122.512 122.820 -0.077 0.000 1.873 273 A HA -0.010 4.309 4.320 -0.001 0.000 0.215 273 A C 2.157 179.608 177.584 -0.221 0.000 1.186 273 A CA 1.483 53.454 52.037 -0.109 0.000 0.616 273 A CB -0.617 18.343 19.000 -0.067 0.000 0.823 273 A HN 0.464 nan 8.150 nan 0.000 0.442 274 L N -0.412 120.587 121.223 -0.373 0.000 2.141 274 L HA -0.119 4.220 4.340 -0.001 0.000 0.209 274 L C 2.773 179.212 176.870 -0.718 0.000 1.094 274 L CA 1.188 55.610 54.840 -0.697 0.000 0.763 274 L CB -0.425 40.844 42.059 -1.316 0.000 0.908 274 L HN 0.309 nan 8.230 nan 0.000 0.437 275 S N 0.221 115.653 115.700 -0.446 0.000 2.368 275 S HA -0.168 4.302 4.470 -0.001 0.000 0.225 275 S C 2.228 176.686 174.600 -0.236 0.000 1.030 275 S CA 1.276 59.360 58.200 -0.193 0.000 0.999 275 S CB -0.251 62.947 63.200 -0.002 0.000 0.844 275 S HN 0.504 nan 8.310 nan 0.000 0.459 276 A N 1.413 124.110 122.820 -0.205 0.000 1.930 276 A HA 0.156 4.476 4.320 -0.001 0.000 0.217 276 A C 2.312 179.763 177.584 -0.223 0.000 1.175 276 A CA 1.625 53.562 52.037 -0.167 0.000 0.627 276 A CB -0.950 17.982 19.000 -0.113 0.000 0.815 276 A HN 0.504 nan 8.150 nan 0.000 0.443 277 A N -0.083 122.554 122.820 -0.305 0.000 1.873 277 A HA 0.213 4.532 4.320 -0.001 0.000 0.215 277 A C 2.512 179.730 177.584 -0.609 0.000 1.186 277 A CA 1.954 53.790 52.037 -0.334 0.000 0.616 277 A CB -1.062 17.780 19.000 -0.264 0.000 0.823 277 A HN 1.037 nan 8.150 nan 0.000 0.442 278 A N -0.173 122.019 122.820 -1.047 0.000 1.972 278 A HA 0.191 4.510 4.320 -0.001 0.000 0.219 278 A C 2.426 179.686 177.584 -0.540 0.000 1.169 278 A CA 1.890 53.111 52.037 -1.359 0.000 0.635 278 A CB -0.919 17.146 19.000 -1.558 0.000 0.810 278 A HN 1.085 nan 8.150 nan 0.000 0.446 279 A N -0.044 122.566 122.820 -0.350 0.000 2.019 279 A HA -0.155 4.164 4.320 -0.001 0.000 0.219 279 A C 1.997 179.511 177.584 -0.116 0.000 1.164 279 A CA 1.694 53.625 52.037 -0.177 0.000 0.644 279 A CB -0.408 18.514 19.000 -0.130 0.000 0.805 279 A HN 0.572 nan 8.150 nan 0.000 0.449 280 K N -0.230 120.095 120.400 -0.124 0.000 2.283 280 K HA -0.089 4.230 4.320 -0.001 0.000 0.202 280 K C 0.669 177.265 176.600 -0.007 0.000 1.048 280 K CA 1.282 57.539 56.287 -0.051 0.000 0.948 280 K CB -0.014 32.465 32.500 -0.035 0.000 0.742 280 K HN 0.622 nan 8.250 nan 0.000 0.458 281 E N -0.275 119.926 120.200 0.002 0.000 2.558 281 E HA 0.108 4.458 4.350 -0.001 0.000 0.205 281 E C 0.200 176.832 176.600 0.054 0.000 1.006 281 E CA -0.046 56.396 56.400 0.071 0.000 0.961 281 E CB 0.982 30.796 29.700 0.190 0.000 1.044 281 E HN 0.356 nan 8.360 nan 0.000 0.465 282 G N 1.290 110.095 108.800 0.008 0.000 2.176 282 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.252 282 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.252 282 G C 0.111 175.023 174.900 0.020 0.000 1.024 282 G CA 0.222 45.329 45.100 0.012 0.000 0.755 282 G HN 0.193 nan 8.290 nan 0.000 0.507 283 V N 0.908 120.812 119.914 -0.017 0.000 2.513 283 V HA 0.716 4.835 4.120 -0.001 0.000 0.299 283 V C 0.744 176.802 176.094 -0.060 0.000 1.035 283 V CA -0.032 62.268 62.300 -0.001 0.000 0.889 283 V CB 1.988 33.823 31.823 0.020 0.000 0.988 283 V HN 0.717 nan 8.190 nan 0.000 0.440 284 T N 1.753 116.309 114.554 0.004 0.000 2.747 284 T HA 0.111 4.460 4.350 -0.001 0.000 0.301 284 T C 0.955 175.671 174.700 0.026 0.000 0.952 284 T CA -0.427 61.670 62.100 -0.006 0.000 0.983 284 T CB 0.339 69.202 68.868 -0.010 0.000 0.930 284 T HN 0.859 nan 8.240 nan 0.000 0.494 285 W N 3.798 124.974 121.300 -0.207 0.000 2.318 285 W HA -0.304 4.356 4.660 -0.001 0.000 0.313 285 W C 1.937 178.384 176.519 -0.119 0.000 1.221 285 W CA 1.832 59.050 57.345 -0.210 0.000 1.266 285 W CB -0.559 28.730 29.460 -0.285 0.000 1.150 285 W HN 0.856 nan 8.180 nan 0.000 0.496 286 S N 0.357 115.872 115.700 -0.308 0.000 2.387 286 S HA -0.263 4.207 4.470 -0.001 0.000 0.230 286 S C 1.321 175.690 174.600 -0.386 0.000 1.035 286 S CA 1.878 59.825 58.200 -0.422 0.000 1.014 286 S CB -0.808 62.276 63.200 -0.192 0.000 0.836 286 S HN 0.271 nan 8.310 nan 0.000 0.466 287 D N 0.002 120.264 120.400 -0.230 0.000 2.137 287 D HA 0.011 4.651 4.640 -0.001 0.000 0.202 287 D C 1.678 177.866 176.300 -0.187 0.000 0.970 287 D CA 0.996 54.895 54.000 -0.169 0.000 0.837 287 D CB -0.517 40.240 40.800 -0.071 0.000 0.981 287 D HN 0.532 nan 8.370 nan 0.000 0.475 288 Y N 1.744 121.880 120.300 -0.273 0.000 2.181 288 Y HA -0.229 4.321 4.550 -0.001 0.000 0.288 288 Y C 2.559 178.183 175.900 -0.461 0.000 1.146 288 Y CA 1.824 59.801 58.100 -0.205 0.000 1.164 288 Y CB 0.014 38.510 38.460 0.061 0.000 0.982 288 Y HN -0.068 nan 8.280 nan 0.000 0.515 289 Q N 0.288 119.605 119.800 -0.805 0.000 2.124 289 Q HA -0.229 4.111 4.340 -0.001 0.000 0.202 289 Q C 2.046 177.656 176.000 -0.651 0.000 0.977 289 Q CA 1.822 56.932 55.803 -1.155 0.000 0.850 289 Q CB -0.061 27.593 28.738 -1.806 0.000 0.901 289 Q HN 0.452 nan 8.270 nan 0.000 0.429 290 K N 0.203 120.315 120.400 -0.480 0.000 2.057 290 K HA -0.151 4.169 4.320 -0.001 0.000 0.207 290 K C 1.686 178.136 176.600 -0.251 0.000 1.049 290 K CA 1.431 57.536 56.287 -0.303 0.000 0.931 290 K CB 0.014 32.376 32.500 -0.230 0.000 0.714 290 K HN 0.295 nan 8.250 nan 0.000 0.440 291 D N 1.045 121.275 120.400 -0.283 0.000 2.144 291 D HA -0.109 4.531 4.640 -0.001 0.000 0.200 291 D C 1.980 178.132 176.300 -0.246 0.000 0.978 291 D CA 0.899 54.745 54.000 -0.256 0.000 0.833 291 D CB -0.097 40.514 40.800 -0.315 0.000 0.961 291 D HN 0.134 nan 8.370 nan 0.000 0.470 292 L N 0.652 121.705 121.223 -0.282 0.000 2.083 292 L HA -0.157 4.182 4.340 -0.001 0.000 0.209 292 L C 2.404 179.210 176.870 -0.107 0.000 1.083 292 L CA 1.120 55.860 54.840 -0.168 0.000 0.752 292 L CB -0.213 41.809 42.059 -0.062 0.000 0.899 292 L HN -0.037 nan 8.230 nan 0.000 0.433 293 K N 0.182 120.515 120.400 -0.111 0.000 2.057 293 K HA -0.229 4.090 4.320 -0.001 0.000 0.207 293 K C 2.155 178.702 176.600 -0.088 0.000 1.049 293 K CA 1.344 57.594 56.287 -0.061 0.000 0.931 293 K CB -0.081 32.388 32.500 -0.052 0.000 0.714 293 K HN 0.017 nan 8.250 nan 0.000 0.440 294 K N 1.110 121.449 120.400 -0.103 0.000 2.097 294 K HA -0.095 4.224 4.320 -0.001 0.000 0.206 294 K C 1.664 178.217 176.600 -0.078 0.000 1.049 294 K CA 1.378 57.614 56.287 -0.085 0.000 0.933 294 K CB -0.082 32.362 32.500 -0.093 0.000 0.717 294 K HN 0.136 nan 8.250 nan 0.000 0.442 295 A N -0.396 122.366 122.820 -0.097 0.000 2.208 295 A HA 0.252 4.572 4.320 -0.001 0.000 0.209 295 A C 1.291 178.830 177.584 -0.075 0.000 1.161 295 A CA 0.652 52.639 52.037 -0.083 0.000 0.782 295 A CB -0.564 18.373 19.000 -0.104 0.000 0.816 295 A HN 0.530 nan 8.150 nan 0.000 0.477 296 G N -0.585 108.151 108.800 -0.108 0.000 2.160 296 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.244 296 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.244 296 G C 0.658 175.402 174.900 -0.260 0.000 1.022 296 G CA 0.481 45.497 45.100 -0.140 0.000 0.741 296 G HN 0.551 nan 8.290 nan 0.000 0.508 297 R N -1.359 118.947 120.500 -0.322 0.000 2.476 297 R HA 0.168 4.508 4.340 -0.001 0.000 0.276 297 R C 0.169 176.344 176.300 -0.208 0.000 0.941 297 R CA -0.272 55.571 56.100 -0.429 0.000 1.088 297 R CB 0.700 30.729 30.300 -0.452 0.000 1.216 297 R HN 0.449 nan 8.270 nan 0.000 0.533 298 W N 2.094 123.126 121.300 -0.447 0.000 2.393 298 W HA 0.294 4.953 4.660 -0.001 0.000 0.315 298 W C -1.581 174.734 176.519 -0.341 0.000 1.009 298 W CA -0.610 56.594 57.345 -0.234 0.000 1.313 298 W CB 0.709 30.105 29.460 -0.106 0.000 1.269 298 W HN 0.081 nan 8.180 nan 0.000 0.420 299 H N 3.097 121.867 119.070 -0.500 0.000 2.476 299 H HA 0.537 5.092 4.556 -0.001 0.000 0.328 299 H C -0.388 174.767 175.328 -0.288 0.000 1.073 299 H CA -0.521 55.330 56.048 -0.329 0.000 1.229 299 H CB 1.986 31.508 29.762 -0.399 0.000 1.432 299 H HN 0.007 nan 8.280 nan 0.000 0.477 300 V N 2.596 122.519 119.914 0.016 0.000 2.638 300 V HA 0.313 4.433 4.120 -0.001 0.000 0.306 300 V C -0.341 175.812 176.094 0.099 0.000 1.052 300 V CA -0.831 61.491 62.300 0.037 0.000 0.885 300 V CB 2.036 33.904 31.823 0.076 0.000 0.999 300 V HN 0.869 nan 8.190 nan 0.000 0.424 301 E N 3.114 123.378 120.200 0.107 0.000 2.621 301 E HA 0.482 4.832 4.350 -0.001 0.000 0.263 301 E C -0.770 175.904 176.600 0.124 0.000 1.033 301 E CA -0.313 56.172 56.400 0.141 0.000 0.778 301 E CB 1.421 31.226 29.700 0.176 0.000 1.426 301 E HN 0.878 nan 8.360 nan 0.000 0.394 302 T N 0.497 115.097 114.554 0.078 0.000 2.932 302 T HA 0.735 5.084 4.350 -0.001 0.000 0.289 302 T C -0.468 174.247 174.700 0.025 0.000 1.039 302 T CA -0.565 61.487 62.100 -0.080 0.000 1.024 302 T CB 1.129 69.953 68.868 -0.073 0.000 1.090 302 T HN 0.390 nan 8.240 nan 0.000 0.496 303 Y N 0.000 120.309 120.300 0.015 0.000 2.660 303 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 303 Y CA 0.000 58.097 58.100 -0.004 0.000 1.940 303 Y CB 0.000 38.446 38.460 -0.023 0.000 1.050 303 Y HN 0.000 nan 8.280 nan 0.000 0.758