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 1e63_1_A DATA FIRST_RESID 9 DATA SEQUENCE DVPVNLYRPN APFIGKVISN EPLVKEGGIG IVQHIKFDLT GGNLKYIEGQ DATA SEQUENCE SIGIIPPGVD KNGKPESLRL 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 YICGLRGMEE 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 0.000 176.280 176.300 -0.033 0.000 2.045 9 D CA 0.000 53.983 54.000 -0.028 0.000 0.868 9 D CB 0.000 40.783 40.800 -0.028 0.000 0.688 10 V N 5.336 125.237 119.914 -0.022 0.000 2.372 10 V HA 0.324 4.445 4.120 0.001 0.000 0.261 10 V C -1.945 174.140 176.094 -0.014 0.000 1.055 10 V CA -0.844 61.445 62.300 -0.018 0.000 0.930 10 V CB 0.753 32.574 31.823 -0.004 0.000 1.031 10 V HN 0.096 nan 8.190 nan 0.000 0.479 11 P HA 0.237 nan 4.420 nan 0.000 0.267 11 P C -0.872 176.432 177.300 0.006 0.000 1.205 11 P CA 0.140 63.235 63.100 -0.008 0.000 0.765 11 P CB 1.117 32.814 31.700 -0.005 0.000 0.828 12 V N 1.744 121.658 119.914 -0.000 0.000 2.760 12 V HA 0.349 4.470 4.120 0.001 0.000 0.309 12 V C 0.237 176.330 176.094 -0.003 0.000 1.077 12 V CA -1.065 61.238 62.300 0.005 0.000 0.910 12 V CB 1.472 33.296 31.823 0.002 0.000 1.008 12 V HN 0.575 nan 8.190 nan 0.000 0.424 13 N N 1.960 120.665 118.700 0.009 0.000 2.714 13 N HA -0.182 4.559 4.740 0.001 0.000 0.252 13 N C 0.673 176.163 175.510 -0.033 0.000 1.014 13 N CA 0.686 53.739 53.050 0.004 0.000 0.735 13 N CB -0.683 37.801 38.487 -0.004 0.000 0.924 13 N HN 0.780 nan 8.380 nan 0.000 0.540 14 L N -1.689 119.513 121.223 -0.035 0.000 2.201 14 L HA -0.066 4.274 4.340 0.001 0.000 0.212 14 L C 0.244 176.865 176.870 -0.415 0.000 1.105 14 L CA 1.278 56.013 54.840 -0.175 0.000 0.775 14 L CB -0.080 41.918 42.059 -0.102 0.000 0.913 14 L HN 0.236 nan 8.230 nan 0.000 0.440 15 Y N -1.079 119.223 120.300 0.004 0.000 2.477 15 Y HA 0.521 5.071 4.550 0.001 0.000 0.347 15 Y C -0.045 175.865 175.900 0.017 0.000 0.981 15 Y CA -1.012 57.103 58.100 0.026 0.000 1.033 15 Y CB 1.448 39.945 38.460 0.062 0.000 1.245 15 Y HN -0.170 nan 8.280 nan 0.000 0.455 16 R N 2.412 123.001 120.500 0.149 0.000 2.892 16 R HA 0.390 4.730 4.340 0.001 0.000 0.265 16 R C -2.182 174.167 176.300 0.083 0.000 1.025 16 R CA -2.113 54.037 56.100 0.083 0.000 0.982 16 R CB 1.187 31.509 30.300 0.037 0.000 1.185 16 R HN 0.294 nan 8.270 nan 0.000 0.484 17 P HA -0.195 nan 4.420 nan 0.000 0.218 17 P C 0.493 177.813 177.300 0.033 0.000 1.146 17 P CA 1.286 64.407 63.100 0.035 0.000 0.813 17 P CB 0.106 31.817 31.700 0.019 0.000 0.778 18 N N -0.410 118.311 118.700 0.035 0.000 2.446 18 N HA 0.010 4.750 4.740 0.001 0.000 0.179 18 N C 0.401 175.936 175.510 0.040 0.000 1.054 18 N CA 0.707 53.774 53.050 0.028 0.000 0.905 18 N CB 0.047 38.547 38.487 0.021 0.000 0.973 18 N HN -0.026 nan 8.380 nan 0.000 0.448 19 A N 1.303 124.164 122.820 0.068 0.000 3.307 19 A HA 0.390 4.710 4.320 0.001 0.000 0.289 19 A C -2.725 174.965 177.584 0.177 0.000 1.138 19 A CA -0.984 51.111 52.037 0.098 0.000 0.860 19 A CB 0.828 19.884 19.000 0.093 0.000 1.318 19 A HN 0.087 nan 8.150 nan 0.000 0.551 20 P HA 0.315 nan 4.420 nan 0.000 0.274 20 P C -0.397 176.936 177.300 0.056 0.000 1.246 20 P CA -0.318 62.854 63.100 0.120 0.000 0.795 20 P CB 0.596 32.308 31.700 0.021 0.000 1.006 21 F N 1.911 121.653 119.950 -0.346 0.000 2.427 21 F HA 0.238 4.766 4.527 0.001 0.000 0.352 21 F C 0.127 175.749 175.800 -0.296 0.000 1.100 21 F CA -0.806 56.830 58.000 -0.606 0.000 1.191 21 F CB 0.067 38.335 39.000 -1.220 0.000 1.128 21 F HN 0.041 nan 8.300 nan 0.000 0.533 22 I N 6.917 126.857 120.570 -1.051 0.000 2.281 22 I HA 0.265 4.435 4.170 0.001 0.000 0.293 22 I C 0.766 176.200 176.117 -1.137 0.000 1.085 22 I CA -0.118 60.708 61.300 -0.790 0.000 1.257 22 I CB -0.205 37.544 38.000 -0.418 0.000 1.430 22 I HN 0.681 nan 8.210 nan 0.000 0.489 23 G N 6.092 114.430 108.800 -0.769 0.000 2.511 23 G HA2 0.529 4.489 3.960 0.001 0.000 0.316 23 G HA3 0.529 4.489 3.960 0.001 0.000 0.316 23 G C -0.463 174.391 174.900 -0.075 0.000 1.210 23 G CA -0.597 44.293 45.100 -0.351 0.000 0.969 23 G HN 0.461 nan 8.290 nan 0.000 0.492 24 K N -0.241 120.197 120.400 0.064 0.000 2.324 24 K HA 0.422 4.742 4.320 0.001 0.000 0.253 24 K C -0.677 175.979 176.600 0.094 0.000 0.932 24 K CA -0.661 55.666 56.287 0.066 0.000 0.799 24 K CB 2.609 35.121 32.500 0.019 0.000 1.154 24 K HN 0.238 nan 8.250 nan 0.000 0.425 25 V N 5.205 125.120 119.914 0.003 0.000 2.529 25 V HA 0.003 4.124 4.120 0.001 0.000 0.292 25 V C 1.440 177.447 176.094 -0.146 0.000 1.028 25 V CA 0.503 62.679 62.300 -0.207 0.000 1.074 25 V CB 0.383 32.048 31.823 -0.264 0.000 0.958 25 V HN 0.765 nan 8.190 nan 0.000 0.481 26 I N 2.911 123.378 120.570 -0.172 0.000 2.556 26 I HA 0.061 4.232 4.170 0.001 0.000 0.251 26 I C 0.923 176.974 176.117 -0.110 0.000 1.105 26 I CA 0.794 62.037 61.300 -0.096 0.000 1.436 26 I CB 0.425 38.393 38.000 -0.052 0.000 1.139 26 I HN 0.790 nan 8.210 nan 0.000 0.438 27 S N -0.435 115.166 115.700 -0.165 0.000 2.579 27 S HA 0.397 4.867 4.470 0.001 0.000 0.272 27 S C -0.769 173.719 174.600 -0.187 0.000 1.141 27 S CA -0.837 57.286 58.200 -0.128 0.000 0.843 27 S CB 2.131 65.299 63.200 -0.053 0.000 1.122 27 S HN 0.248 nan 8.310 nan 0.000 0.468 28 N N 0.464 119.084 118.700 -0.132 0.000 2.607 28 N HA 0.260 5.000 4.740 0.001 0.000 0.271 28 N C -1.568 173.902 175.510 -0.068 0.000 1.142 28 N CA -0.200 52.765 53.050 -0.142 0.000 0.810 28 N CB 1.031 39.414 38.487 -0.173 0.000 1.306 28 N HN 0.720 nan 8.380 nan 0.000 0.536 29 E N 2.675 122.865 120.200 -0.017 0.000 2.202 29 E HA 0.423 4.774 4.350 0.001 0.000 0.272 29 E C -2.516 174.086 176.600 0.004 0.000 0.951 29 E CA -1.984 54.422 56.400 0.011 0.000 0.813 29 E CB 2.053 31.784 29.700 0.051 0.000 1.151 29 E HN 0.366 nan 8.360 nan 0.000 0.398 30 P HA 0.128 nan 4.420 nan 0.000 0.284 30 P C -0.148 177.130 177.300 -0.037 0.000 1.253 30 P CA -0.174 62.912 63.100 -0.024 0.000 0.800 30 P CB 1.264 32.952 31.700 -0.021 0.000 0.961 31 L N 1.618 122.803 121.223 -0.064 0.000 2.470 31 L HA 0.152 4.493 4.340 0.001 0.000 0.219 31 L C 0.766 177.578 176.870 -0.096 0.000 1.071 31 L CA 0.175 54.940 54.840 -0.126 0.000 0.850 31 L CB 0.130 42.050 42.059 -0.230 0.000 1.040 31 L HN 0.093 nan 8.230 nan 0.000 0.475 32 V N 2.035 121.912 119.914 -0.061 0.000 2.427 32 V HA 0.077 4.197 4.120 0.001 0.000 0.268 32 V C 0.438 176.512 176.094 -0.033 0.000 1.046 32 V CA -0.269 62.004 62.300 -0.044 0.000 0.970 32 V CB 0.538 32.346 31.823 -0.026 0.000 1.001 32 V HN 0.190 nan 8.190 nan 0.000 0.476 33 K N 3.582 123.961 120.400 -0.034 0.000 2.138 33 K HA 0.262 4.583 4.320 0.001 0.000 0.251 33 K C 0.529 177.117 176.600 -0.019 0.000 1.015 33 K CA -0.541 55.731 56.287 -0.024 0.000 0.917 33 K CB 0.817 33.302 32.500 -0.024 0.000 1.021 33 K HN 0.872 nan 8.250 nan 0.000 0.485 34 E N 0.028 120.220 120.200 -0.013 0.000 2.415 34 E HA 0.054 4.405 4.350 0.001 0.000 0.263 34 E C 0.473 177.067 176.600 -0.011 0.000 0.995 34 E CA 0.281 56.676 56.400 -0.009 0.000 0.915 34 E CB 0.180 29.876 29.700 -0.005 0.000 0.951 34 E HN 0.787 nan 8.360 nan 0.000 0.449 35 G N 2.263 111.058 108.800 -0.008 0.000 2.194 35 G HA2 -0.219 3.742 3.960 0.001 0.000 0.236 35 G HA3 -0.219 3.742 3.960 0.001 0.000 0.236 35 G C 0.448 175.339 174.900 -0.015 0.000 0.987 35 G CA -0.233 44.861 45.100 -0.011 0.000 0.635 35 G HN 0.955 nan 8.290 nan 0.000 0.520 36 G N -0.613 108.177 108.800 -0.016 0.000 2.547 36 G HA2 0.635 4.595 3.960 0.001 0.000 0.291 36 G HA3 0.635 4.595 3.960 0.001 0.000 0.291 36 G C -0.127 174.770 174.900 -0.006 0.000 1.211 36 G CA -0.820 44.267 45.100 -0.021 0.000 0.950 36 G HN 0.594 nan 8.290 nan 0.000 0.504 37 I N 1.116 121.684 120.570 -0.004 0.000 2.321 37 I HA 0.535 4.706 4.170 0.001 0.000 0.291 37 I C 0.869 177.000 176.117 0.022 0.000 0.998 37 I CA 0.376 61.684 61.300 0.013 0.000 1.227 37 I CB 0.952 38.961 38.000 0.016 0.000 1.368 37 I HN 1.002 nan 8.210 nan 0.000 0.466 38 G N 6.336 115.158 108.800 0.036 0.000 2.698 38 G HA2 -0.161 3.800 3.960 0.001 0.000 0.225 38 G HA3 -0.161 3.800 3.960 0.001 0.000 0.225 38 G C -0.943 173.978 174.900 0.036 0.000 1.345 38 G CA -0.878 44.251 45.100 0.049 0.000 0.871 38 G HN 0.552 nan 8.290 nan 0.000 0.540 39 I N 0.022 120.614 120.570 0.037 0.000 2.447 39 I HA 0.528 4.698 4.170 0.001 0.000 0.287 39 I C -0.239 175.877 176.117 -0.001 0.000 1.023 39 I CA -0.953 60.352 61.300 0.009 0.000 1.083 39 I CB 2.075 40.075 38.000 0.000 0.000 1.245 39 I HN 0.443 nan 8.210 nan 0.000 0.434 40 V N 5.951 125.858 119.914 -0.013 0.000 2.525 40 V HA 0.439 4.559 4.120 0.001 0.000 0.299 40 V C -0.574 175.501 176.094 -0.031 0.000 1.034 40 V CA -0.715 61.579 62.300 -0.009 0.000 0.863 40 V CB 1.787 33.616 31.823 0.011 0.000 0.999 40 V HN 0.575 nan 8.190 nan 0.000 0.423 41 Q N 1.878 121.653 119.800 -0.041 0.000 2.345 41 Q HA 0.486 4.826 4.340 0.001 0.000 0.268 41 Q C -1.035 174.964 176.000 -0.000 0.000 1.054 41 Q CA -0.785 54.991 55.803 -0.045 0.000 0.835 41 Q CB 2.831 31.502 28.738 -0.113 0.000 1.339 41 Q HN 0.856 nan 8.270 nan 0.000 0.447 42 H N 1.504 120.538 119.070 -0.060 0.000 2.597 42 H HA 0.508 5.064 4.556 0.001 0.000 0.303 42 H C -0.960 174.315 175.328 -0.088 0.000 1.057 42 H CA -0.212 55.827 56.048 -0.016 0.000 1.261 42 H CB 0.142 29.943 29.762 0.065 0.000 1.397 42 H HN 0.432 nan 8.280 nan 0.000 0.461 43 I N 4.976 125.283 120.570 -0.439 0.000 2.406 43 I HA 0.278 4.448 4.170 0.001 0.000 0.290 43 I C -0.393 175.367 176.117 -0.594 0.000 0.999 43 I CA -0.785 60.221 61.300 -0.491 0.000 1.124 43 I CB 1.646 39.333 38.000 -0.521 0.000 1.289 43 I HN 0.445 nan 8.210 nan 0.000 0.441 44 K N 6.158 126.240 120.400 -0.529 0.000 2.244 44 K HA 0.632 4.953 4.320 0.001 0.000 0.260 44 K C -1.533 174.801 176.600 -0.444 0.000 0.951 44 K CA -0.404 55.681 56.287 -0.337 0.000 0.826 44 K CB 1.103 33.536 32.500 -0.111 0.000 1.108 44 K HN 0.309 nan 8.250 nan 0.000 0.433 45 F N 1.297 121.207 119.950 -0.066 0.000 2.507 45 F HA 0.253 4.780 4.527 0.001 0.000 0.327 45 F C 0.297 176.109 175.800 0.019 0.000 1.068 45 F CA -0.909 57.072 58.000 -0.033 0.000 0.965 45 F CB 1.253 40.231 39.000 -0.037 0.000 1.192 45 F HN 0.469 nan 8.300 nan 0.000 0.476 46 D N 1.738 122.275 120.400 0.230 0.000 2.249 46 D HA 0.288 4.929 4.640 0.001 0.000 0.246 46 D C 0.217 176.676 176.300 0.265 0.000 1.114 46 D CA 0.074 54.184 54.000 0.182 0.000 0.854 46 D CB 1.001 41.875 40.800 0.123 0.000 1.132 46 D HN 0.510 nan 8.370 nan 0.000 0.461 47 L N 2.553 123.906 121.223 0.217 0.000 2.640 47 L HA 0.107 4.447 4.340 0.001 0.000 0.230 47 L C 0.861 177.812 176.870 0.136 0.000 1.123 47 L CA -0.054 54.893 54.840 0.179 0.000 0.900 47 L CB -0.063 42.012 42.059 0.027 0.000 1.146 47 L HN 0.432 nan 8.230 nan 0.000 0.484 48 T N -1.752 112.901 114.554 0.164 0.000 2.916 48 T HA 0.403 4.754 4.350 0.001 0.000 0.303 48 T C 1.227 176.050 174.700 0.204 0.000 1.025 48 T CA 0.405 62.584 62.100 0.131 0.000 1.142 48 T CB 1.530 70.457 68.868 0.098 0.000 0.947 48 T HN 0.404 nan 8.240 nan 0.000 0.544 49 G N 1.162 110.061 108.800 0.165 0.000 2.201 49 G HA2 0.144 4.104 3.960 0.001 0.000 0.212 49 G HA3 0.144 4.104 3.960 0.001 0.000 0.212 49 G C 0.285 175.363 174.900 0.297 0.000 0.994 49 G CA -0.125 45.105 45.100 0.217 0.000 0.644 49 G HN 1.421 nan 8.290 nan 0.000 0.508 50 G N -0.411 108.483 108.800 0.157 0.000 2.975 50 G HA2 0.603 4.564 3.960 0.001 0.000 0.291 50 G HA3 0.603 4.564 3.960 0.001 0.000 0.291 50 G C -0.082 174.766 174.900 -0.086 0.000 1.334 50 G CA 0.233 45.336 45.100 0.004 0.000 0.843 50 G HN 0.823 nan 8.290 nan 0.000 0.548 51 N N 0.237 118.934 118.700 -0.004 0.000 2.497 51 N HA 0.084 4.825 4.740 0.001 0.000 0.284 51 N C -0.288 175.237 175.510 0.025 0.000 1.459 51 N CA -0.392 52.656 53.050 -0.003 0.000 0.899 51 N CB 1.182 39.674 38.487 0.008 0.000 1.316 51 N HN 0.280 nan 8.380 nan 0.000 0.500 52 L N 1.578 122.763 121.223 -0.063 0.000 2.565 52 L HA 0.166 4.507 4.340 0.001 0.000 0.275 52 L C -0.252 176.643 176.870 0.042 0.000 1.137 52 L CA 0.568 55.409 54.840 0.002 0.000 0.915 52 L CB 0.262 42.200 42.059 -0.203 0.000 1.232 52 L HN 0.149 nan 8.230 nan 0.000 0.473 53 K N 5.176 125.612 120.400 0.059 0.000 2.156 53 K HA 0.577 4.898 4.320 0.001 0.000 0.250 53 K C -1.376 175.286 176.600 0.104 0.000 0.955 53 K CA -0.524 55.772 56.287 0.015 0.000 0.855 53 K CB 2.179 34.644 32.500 -0.058 0.000 1.101 53 K HN 0.449 nan 8.250 nan 0.000 0.434 54 Y N -0.583 119.672 120.300 -0.075 0.000 2.656 54 Y HA 0.606 5.156 4.550 0.001 0.000 0.334 54 Y C -0.957 174.882 175.900 -0.101 0.000 1.179 54 Y CA -1.464 56.590 58.100 -0.076 0.000 1.050 54 Y CB 0.711 39.128 38.460 -0.071 0.000 1.308 54 Y HN 0.537 nan 8.280 nan 0.000 0.456 55 I N -1.395 119.161 120.570 -0.023 0.000 3.445 55 I HA 0.762 4.932 4.170 0.001 0.000 0.303 55 I C -1.004 175.121 176.117 0.014 0.000 1.129 55 I CA -1.567 59.663 61.300 -0.116 0.000 0.989 55 I CB 2.056 39.981 38.000 -0.125 0.000 1.314 55 I HN 0.564 nan 8.210 nan 0.000 0.488 56 E N 0.898 121.067 120.200 -0.051 0.000 2.316 56 E HA 0.496 4.846 4.350 0.001 0.000 0.275 56 E C 0.569 177.189 176.600 0.034 0.000 1.029 56 E CA 0.996 57.379 56.400 -0.029 0.000 0.871 56 E CB 0.969 30.643 29.700 -0.044 0.000 1.022 56 E HN 0.967 nan 8.360 nan 0.000 0.418 57 G N 2.299 111.086 108.800 -0.021 0.000 2.218 57 G HA2 -0.256 3.704 3.960 0.001 0.000 0.216 57 G HA3 -0.256 3.704 3.960 0.001 0.000 0.216 57 G C 0.285 175.199 174.900 0.023 0.000 0.994 57 G CA -0.261 44.866 45.100 0.044 0.000 0.637 57 G HN 0.442 nan 8.290 nan 0.000 0.505 58 Q N 0.215 120.024 119.800 0.014 0.000 2.222 58 Q HA 0.713 5.053 4.340 0.001 0.000 0.211 58 Q C -0.211 175.770 176.000 -0.031 0.000 1.013 58 Q CA 0.088 55.898 55.803 0.012 0.000 0.993 58 Q CB 1.211 29.974 28.738 0.042 0.000 1.151 58 Q HN 0.286 nan 8.270 nan 0.000 0.544 59 S N 0.052 115.729 115.700 -0.038 0.000 2.599 59 S HA 0.675 5.146 4.470 0.001 0.000 0.287 59 S C -0.625 173.930 174.600 -0.075 0.000 1.105 59 S CA -0.779 57.380 58.200 -0.068 0.000 0.899 59 S CB 1.140 64.298 63.200 -0.071 0.000 1.100 59 S HN 0.544 nan 8.310 nan 0.000 0.482 60 I N -1.297 119.221 120.570 -0.087 0.000 2.957 60 I HA 0.970 5.140 4.170 0.001 0.000 0.310 60 I C 0.138 176.233 176.117 -0.037 0.000 1.063 60 I CA -1.200 60.053 61.300 -0.078 0.000 1.033 60 I CB 1.595 39.506 38.000 -0.147 0.000 1.230 60 I HN 0.674 nan 8.210 nan 0.000 0.447 61 G N 3.485 112.269 108.800 -0.026 0.000 2.389 61 G HA2 0.658 4.618 3.960 0.001 0.000 0.328 61 G HA3 0.658 4.618 3.960 0.001 0.000 0.328 61 G C -0.754 174.155 174.900 0.014 0.000 1.133 61 G CA -0.549 44.555 45.100 0.006 0.000 0.891 61 G HN 0.420 nan 8.290 nan 0.000 0.485 62 I N 1.788 122.411 120.570 0.087 0.000 2.436 62 I HA 0.326 4.497 4.170 0.001 0.000 0.289 62 I C -0.237 175.926 176.117 0.078 0.000 1.010 62 I CA -0.838 60.503 61.300 0.068 0.000 1.098 62 I CB 1.735 39.800 38.000 0.109 0.000 1.266 62 I HN 0.321 nan 8.210 nan 0.000 0.434 63 I N 8.246 128.834 120.570 0.031 0.000 2.291 63 I HA 0.239 4.409 4.170 0.001 0.000 0.290 63 I C -1.956 174.130 176.117 -0.053 0.000 1.050 63 I CA -1.596 59.703 61.300 -0.002 0.000 1.245 63 I CB 1.065 39.053 38.000 -0.020 0.000 1.405 63 I HN 0.270 nan 8.210 nan 0.000 0.478 64 P HA 0.266 nan 4.420 nan 0.000 0.274 64 P C -2.576 174.514 177.300 -0.350 0.000 1.237 64 P CA -1.371 61.511 63.100 -0.363 0.000 0.793 64 P CB 0.094 31.663 31.700 -0.219 0.000 0.977 65 P HA 0.305 nan 4.420 nan 0.000 0.274 65 P C 0.381 177.568 177.300 -0.188 0.000 1.246 65 P CA 0.594 63.524 63.100 -0.284 0.000 0.795 65 P CB 0.223 31.751 31.700 -0.286 0.000 1.006 66 G N -0.907 107.825 108.800 -0.113 0.000 2.610 66 G HA2 0.113 4.073 3.960 0.001 0.000 0.304 66 G HA3 0.113 4.073 3.960 0.001 0.000 0.304 66 G C -0.807 174.062 174.900 -0.052 0.000 1.309 66 G CA -0.297 44.759 45.100 -0.072 0.000 0.906 66 G HN 0.796 nan 8.290 nan 0.000 0.521 67 V N -1.945 117.948 119.914 -0.033 0.000 2.914 67 V HA 0.839 4.959 4.120 0.001 0.000 0.314 67 V C 0.372 176.458 176.094 -0.012 0.000 1.084 67 V CA 0.066 62.353 62.300 -0.021 0.000 0.963 67 V CB 1.669 33.482 31.823 -0.016 0.000 1.025 67 V HN 1.456 nan 8.190 nan 0.000 0.432 68 D N 2.710 123.107 120.400 -0.006 0.000 2.325 68 D HA 0.124 4.765 4.640 0.001 0.000 0.262 68 D C 1.101 177.403 176.300 0.004 0.000 1.263 68 D CA 0.139 54.141 54.000 0.004 0.000 1.020 68 D CB 0.340 41.144 40.800 0.008 0.000 1.117 68 D HN 0.793 nan 8.370 nan 0.000 0.545 69 K N -1.177 119.228 120.400 0.009 0.000 2.365 69 K HA -0.015 4.305 4.320 0.001 0.000 0.199 69 K C 0.657 177.261 176.600 0.006 0.000 1.045 69 K CA 0.647 56.939 56.287 0.008 0.000 0.962 69 K CB -0.287 32.220 32.500 0.012 0.000 0.759 69 K HN 0.186 nan 8.250 nan 0.000 0.469 70 N N 0.576 119.279 118.700 0.005 0.000 2.336 70 N HA 0.031 4.772 4.740 0.001 0.000 0.189 70 N C 0.757 176.268 175.510 0.001 0.000 1.113 70 N CA 0.939 53.991 53.050 0.003 0.000 0.858 70 N CB 1.173 39.662 38.487 0.004 0.000 0.970 70 N HN 0.556 nan 8.380 nan 0.000 0.471 71 G N 0.960 109.760 108.800 -0.001 0.000 2.175 71 G HA2 -0.230 3.730 3.960 0.001 0.000 0.244 71 G HA3 -0.230 3.730 3.960 0.001 0.000 0.244 71 G C -0.006 174.891 174.900 -0.006 0.000 0.982 71 G CA -0.186 44.912 45.100 -0.004 0.000 0.641 71 G HN 0.182 nan 8.290 nan 0.000 0.527 72 K N 0.952 121.349 120.400 -0.005 0.000 2.144 72 K HA 0.410 4.731 4.320 0.001 0.000 0.270 72 K C -2.533 174.060 176.600 -0.011 0.000 1.005 72 K CA -1.868 54.415 56.287 -0.006 0.000 0.932 72 K CB 1.048 33.546 32.500 -0.004 0.000 1.021 72 K HN -0.006 nan 8.250 nan 0.000 0.462 73 P HA -0.096 nan 4.420 nan 0.000 0.261 73 P C -0.377 176.911 177.300 -0.019 0.000 1.173 73 P CA 0.503 63.591 63.100 -0.021 0.000 0.760 73 P CB 0.357 32.046 31.700 -0.019 0.000 0.783 74 E N 1.706 121.889 120.200 -0.028 0.000 2.384 74 E HA 0.076 4.426 4.350 0.001 0.000 0.266 74 E C 0.567 177.155 176.600 -0.020 0.000 1.012 74 E CA 0.337 56.724 56.400 -0.023 0.000 0.901 74 E CB 0.413 30.091 29.700 -0.038 0.000 0.967 74 E HN 0.453 nan 8.360 nan 0.000 0.435 75 S N 1.951 117.646 115.700 -0.008 0.000 2.686 75 S HA 0.467 4.938 4.470 0.001 0.000 0.270 75 S C 0.435 175.036 174.600 0.001 0.000 1.194 75 S CA -1.010 57.187 58.200 -0.005 0.000 0.990 75 S CB 0.427 63.625 63.200 -0.003 0.000 1.029 75 S HN 0.416 nan 8.310 nan 0.000 0.560 76 L N -1.123 120.101 121.223 0.002 0.000 2.452 76 L HA 0.713 5.054 4.340 0.001 0.000 0.267 76 L C -0.123 176.750 176.870 0.004 0.000 1.188 76 L CA -0.401 54.446 54.840 0.012 0.000 0.821 76 L CB -0.070 41.992 42.059 0.005 0.000 1.102 76 L HN 0.485 nan 8.230 nan 0.000 0.470 77 R N 2.542 123.061 120.500 0.031 0.000 2.637 77 R HA 0.698 5.039 4.340 0.001 0.000 0.291 77 R C -0.956 175.243 176.300 -0.168 0.000 0.963 77 R CA -0.569 55.494 56.100 -0.063 0.000 0.901 77 R CB 1.615 31.922 30.300 0.011 0.000 1.160 77 R HN 0.697 nan 8.270 nan 0.000 0.457 78 L N 3.249 124.261 121.223 -0.353 0.000 2.350 78 L HA 0.441 4.781 4.340 0.001 0.000 0.275 78 L C -0.798 175.605 176.870 -0.778 0.000 1.099 78 L CA -0.343 54.276 54.840 -0.369 0.000 0.808 78 L CB 0.535 42.436 42.059 -0.263 0.000 1.149 78 L HN 0.521 nan 8.230 nan 0.000 0.442 79 Y N 0.290 120.499 120.300 -0.151 0.000 2.421 79 Y HA 0.228 4.779 4.550 0.001 0.000 0.339 79 Y C 0.297 176.106 175.900 -0.153 0.000 0.996 79 Y CA -0.703 57.298 58.100 -0.164 0.000 1.046 79 Y CB 2.110 40.498 38.460 -0.120 0.000 1.226 79 Y HN 0.451 nan 8.280 nan 0.000 0.445 80 S N 3.689 119.354 115.700 -0.059 0.000 2.546 80 S HA 0.193 4.664 4.470 0.001 0.000 0.290 80 S C 0.189 174.750 174.600 -0.064 0.000 1.290 80 S CA -0.259 57.906 58.200 -0.058 0.000 1.069 80 S CB -0.075 63.102 63.200 -0.039 0.000 0.846 80 S HN 0.415 nan 8.310 nan 0.000 0.495 81 I N 2.561 123.061 120.570 -0.117 0.000 2.598 81 I HA 0.071 4.241 4.170 0.001 0.000 0.284 81 I C 1.076 177.090 176.117 -0.172 0.000 1.140 81 I CA -0.050 61.146 61.300 -0.174 0.000 1.420 81 I CB 0.739 38.594 38.000 -0.241 0.000 1.387 81 I HN 0.784 nan 8.210 nan 0.000 0.553 82 A N 4.739 127.460 122.820 -0.165 0.000 2.348 82 A HA 0.202 4.522 4.320 0.001 0.000 0.224 82 A C 0.725 178.164 177.584 -0.242 0.000 1.227 82 A CA -0.013 51.902 52.037 -0.203 0.000 0.885 82 A CB -0.067 18.869 19.000 -0.107 0.000 0.933 82 A HN 0.697 nan 8.150 nan 0.000 0.506 83 S N -0.384 115.234 115.700 -0.138 0.000 2.621 83 S HA 0.588 5.058 4.470 0.001 0.000 0.302 83 S C 0.310 174.926 174.600 0.026 0.000 1.093 83 S CA 0.116 58.282 58.200 -0.057 0.000 1.017 83 S CB 1.002 64.249 63.200 0.078 0.000 1.077 83 S HN 0.582 nan 8.310 nan 0.000 0.517 84 T N -1.151 113.413 114.554 0.018 0.000 2.698 84 T HA 0.200 4.551 4.350 0.001 0.000 0.295 84 T C 1.476 176.146 174.700 -0.050 0.000 1.007 84 T CA -0.338 61.756 62.100 -0.010 0.000 0.980 84 T CB 0.142 69.018 68.868 0.014 0.000 1.036 84 T HN 0.887 nan 8.240 nan 0.000 0.526 85 R N 0.070 120.356 120.500 -0.357 0.000 2.200 85 R HA -0.142 4.199 4.340 0.001 0.000 0.234 85 R C 1.514 177.444 176.300 -0.616 0.000 1.127 85 R CA 1.539 57.162 56.100 -0.795 0.000 0.989 85 R CB -0.745 29.111 30.300 -0.739 0.000 0.869 85 R HN 0.726 nan 8.270 nan 0.000 0.459 86 H N 0.419 119.398 119.070 -0.152 0.000 2.563 86 H HA 0.240 4.797 4.556 0.001 0.000 0.264 86 H C 1.098 176.440 175.328 0.024 0.000 0.957 86 H CA 0.837 56.847 56.048 -0.063 0.000 1.173 86 H CB 0.395 30.142 29.762 -0.025 0.000 1.420 86 H HN 0.503 nan 8.280 nan 0.000 0.551 87 G N 1.222 110.133 108.800 0.184 0.000 2.781 87 G HA2 -0.239 3.722 3.960 0.001 0.000 0.683 87 G HA3 -0.239 3.722 3.960 0.001 0.000 0.683 87 G C 0.126 175.135 174.900 0.183 0.000 1.390 87 G CA -0.065 45.155 45.100 0.201 0.000 0.850 87 G HN 0.203 nan 8.290 nan 0.000 0.557 88 D N -0.000 120.505 120.400 0.175 0.000 2.218 88 D HA -0.029 4.611 4.640 0.001 0.000 0.204 88 D C 1.732 178.127 176.300 0.158 0.000 0.976 88 D CA 1.556 55.672 54.000 0.193 0.000 0.853 88 D CB 0.043 40.968 40.800 0.208 0.000 0.939 88 D HN 0.516 nan 8.370 nan 0.000 0.481 89 D N -0.086 120.388 120.400 0.123 0.000 2.339 89 D HA 0.011 4.651 4.640 0.001 0.000 0.217 89 D C 0.524 176.864 176.300 0.066 0.000 1.050 89 D CA 0.042 54.093 54.000 0.085 0.000 0.856 89 D CB 1.220 42.062 40.800 0.071 0.000 0.922 89 D HN -0.120 nan 8.370 nan 0.000 0.518 90 V N 2.410 122.377 119.914 0.088 0.000 5.767 90 V HA -0.254 3.866 4.120 0.001 0.000 0.311 90 V C 0.426 176.524 176.094 0.006 0.000 0.532 90 V CA 1.401 63.729 62.300 0.047 0.000 0.659 90 V CB -1.824 29.988 31.823 -0.018 0.000 0.353 90 V HN 0.357 nan 8.190 nan 0.000 1.082 91 D N -1.912 118.520 120.400 0.052 0.000 2.520 91 D HA 0.162 4.803 4.640 0.001 0.000 0.223 91 D C 0.482 176.818 176.300 0.060 0.000 1.186 91 D CA 0.372 54.395 54.000 0.038 0.000 0.821 91 D CB 0.195 41.019 40.800 0.039 0.000 1.072 91 D HN 0.518 nan 8.370 nan 0.000 0.518 92 D N 0.498 120.957 120.400 0.099 0.000 2.945 92 D HA -0.175 4.466 4.640 0.001 0.000 0.225 92 D C 0.509 176.849 176.300 0.068 0.000 1.158 92 D CA 0.721 54.774 54.000 0.088 0.000 0.805 92 D CB -0.920 39.929 40.800 0.082 0.000 1.098 92 D HN 0.460 nan 8.370 nan 0.000 0.426 93 K N -0.585 119.866 120.400 0.085 0.000 2.402 93 K HA 0.087 4.407 4.320 0.001 0.000 0.203 93 K C 0.899 177.567 176.600 0.112 0.000 1.077 93 K CA 0.557 56.894 56.287 0.083 0.000 1.051 93 K CB 1.297 33.840 32.500 0.071 0.000 0.907 93 K HN 0.324 nan 8.250 nan 0.000 0.554 94 T N -2.044 112.595 114.554 0.141 0.000 2.838 94 T HA 0.666 5.017 4.350 0.001 0.000 0.292 94 T C -1.111 173.714 174.700 0.207 0.000 1.113 94 T CA -0.802 61.394 62.100 0.160 0.000 1.008 94 T CB 1.850 70.794 68.868 0.128 0.000 1.259 94 T HN 0.045 nan 8.240 nan 0.000 0.520 95 I N 0.428 121.094 120.570 0.161 0.000 2.722 95 I HA 0.642 4.812 4.170 0.001 0.000 0.295 95 I C -1.171 174.992 176.117 0.077 0.000 1.161 95 I CA -0.430 60.901 61.300 0.051 0.000 1.032 95 I CB 2.257 40.142 38.000 -0.191 0.000 1.244 95 I HN 0.851 nan 8.210 nan 0.000 0.421 96 S N 6.380 122.064 115.700 -0.026 0.000 2.600 96 S HA 0.762 5.232 4.470 0.001 0.000 0.300 96 S C -0.946 173.572 174.600 -0.137 0.000 1.087 96 S CA -0.656 57.473 58.200 -0.118 0.000 0.965 96 S CB 1.952 65.017 63.200 -0.225 0.000 1.089 96 S HN 0.428 nan 8.310 nan 0.000 0.496 97 L N 0.864 121.979 121.223 -0.179 0.000 2.371 97 L HA 0.641 4.982 4.340 0.001 0.000 0.262 97 L C -0.998 175.791 176.870 -0.134 0.000 1.006 97 L CA -0.786 53.993 54.840 -0.102 0.000 0.818 97 L CB 2.037 44.088 42.059 -0.014 0.000 1.354 97 L HN 0.717 nan 8.230 nan 0.000 0.415 98 C N 2.949 122.250 119.300 0.003 0.000 2.335 98 C HA 0.726 5.186 4.460 0.001 0.000 0.318 98 C C -0.505 174.537 174.990 0.087 0.000 1.150 98 C CA -0.312 58.764 59.018 0.097 0.000 1.466 98 C CB 0.057 27.927 27.740 0.216 0.000 2.024 98 C HN 0.492 nan 8.230 nan 0.000 0.429 99 V N 7.146 127.072 119.914 0.020 0.000 2.444 99 V HA 0.528 4.648 4.120 0.001 0.000 0.294 99 V C 0.153 176.268 176.094 0.035 0.000 1.022 99 V CA -0.521 61.787 62.300 0.013 0.000 0.850 99 V CB 1.420 33.139 31.823 -0.174 0.000 0.992 99 V HN 0.827 nan 8.190 nan 0.000 0.426 100 R N 3.358 123.922 120.500 0.107 0.000 2.357 100 R HA 0.363 4.703 4.340 0.001 0.000 0.296 100 R C 0.051 176.406 176.300 0.092 0.000 1.052 100 R CA -0.470 55.686 56.100 0.094 0.000 0.988 100 R CB 1.012 31.392 30.300 0.134 0.000 1.025 100 R HN 0.841 nan 8.270 nan 0.000 0.469 101 Q N 4.199 124.034 119.800 0.059 0.000 2.293 101 Q HA 0.093 4.433 4.340 0.001 0.000 0.263 101 Q C -1.013 175.077 176.000 0.151 0.000 1.002 101 Q CA -0.444 55.410 55.803 0.084 0.000 0.910 101 Q CB 0.886 29.652 28.738 0.046 0.000 1.185 101 Q HN 0.471 nan 8.270 nan 0.000 0.401 102 L N 4.901 126.237 121.223 0.188 0.000 2.305 102 L HA 0.331 4.672 4.340 0.001 0.000 0.281 102 L C -1.051 175.976 176.870 0.261 0.000 1.085 102 L CA 0.469 55.441 54.840 0.220 0.000 0.813 102 L CB 0.911 43.107 42.059 0.228 0.000 1.157 102 L HN 0.803 nan 8.230 nan 0.000 0.436 103 E N 3.953 124.296 120.200 0.239 0.000 2.372 103 E HA 0.571 4.922 4.350 0.001 0.000 0.279 103 E C -1.576 175.117 176.600 0.156 0.000 0.946 103 E CA -0.781 55.678 56.400 0.098 0.000 0.769 103 E CB 1.410 31.152 29.700 0.071 0.000 1.230 103 E HN 0.574 nan 8.360 nan 0.000 0.442 104 Y N -0.033 120.187 120.300 -0.134 0.000 3.129 104 Y HA 0.510 5.060 4.550 0.000 0.000 0.266 104 Y C -0.834 174.978 175.900 -0.146 0.000 2.052 104 Y CA -1.329 56.714 58.100 -0.096 0.000 1.035 104 Y CB 0.196 38.629 38.460 -0.045 0.000 2.140 104 Y HN 0.633 nan 8.280 nan 0.000 0.420 105 K N 0.171 120.701 120.400 0.216 0.000 2.209 105 K HA 0.373 4.693 4.320 0.001 0.000 0.238 105 K C 0.053 176.636 176.600 -0.028 0.000 1.028 105 K CA -0.403 55.942 56.287 0.097 0.000 0.935 105 K CB 1.111 33.723 32.500 0.186 0.000 1.162 105 K HN 0.781 nan 8.250 nan 0.000 0.485 106 H N -0.145 118.935 119.070 0.018 0.000 2.355 106 H HA -0.008 4.549 4.556 0.001 0.000 0.303 106 H C -0.895 174.443 175.328 0.017 0.000 1.061 106 H CA 0.986 57.034 56.048 -0.001 0.000 1.368 106 H CB -0.821 28.939 29.762 -0.003 0.000 1.412 106 H HN 0.558 nan 8.280 nan 0.000 0.523 107 P HA -0.063 nan 4.420 nan 0.000 0.242 107 P C 0.151 177.504 177.300 0.088 0.000 1.198 107 P CA 0.948 64.108 63.100 0.100 0.000 0.756 107 P CB -0.026 31.722 31.700 0.080 0.000 0.911 108 E N 0.332 120.594 120.200 0.104 0.000 2.989 108 E HA 0.216 4.566 4.350 0.001 0.000 0.224 108 E C -0.438 176.196 176.600 0.056 0.000 1.175 108 E CA -0.493 55.974 56.400 0.112 0.000 1.300 108 E CB 0.035 29.880 29.700 0.242 0.000 1.422 108 E HN -0.055 nan 8.360 nan 0.000 0.439 109 S N 0.146 115.868 115.700 0.037 0.000 3.471 109 S HA -0.073 4.397 4.470 0.001 0.000 0.577 109 S C 0.648 175.236 174.600 -0.020 0.000 0.626 109 S CA 0.768 58.976 58.200 0.014 0.000 1.399 109 S CB -0.915 62.295 63.200 0.016 0.000 0.984 109 S HN 0.932 nan 8.310 nan 0.000 0.905 110 G N 2.909 111.704 108.800 -0.009 0.000 2.936 110 G HA2 -0.173 3.788 3.960 0.001 0.000 0.237 110 G HA3 -0.173 3.788 3.960 0.001 0.000 0.237 110 G C -0.016 174.857 174.900 -0.044 0.000 1.403 110 G CA 1.044 46.127 45.100 -0.029 0.000 1.011 110 G HN 0.826 nan 8.290 nan 0.000 0.568 111 E N -1.512 118.601 120.200 -0.145 0.000 3.859 111 E HA 0.484 4.835 4.350 0.001 0.000 0.231 111 E C -0.050 176.251 176.600 -0.498 0.000 1.100 111 E CA 0.385 56.608 56.400 -0.296 0.000 0.872 111 E CB 0.559 30.154 29.700 -0.173 0.000 2.962 111 E HN 0.489 nan 8.360 nan 0.000 0.546 112 T N 1.667 115.944 114.554 -0.462 0.000 2.771 112 T HA 0.433 4.783 4.350 0.001 0.000 0.291 112 T C -0.698 173.587 174.700 -0.692 0.000 0.954 112 T CA -0.492 61.254 62.100 -0.590 0.000 1.045 112 T CB 1.220 69.734 68.868 -0.590 0.000 0.917 112 T HN 0.073 nan 8.240 nan 0.000 0.484 113 V N 4.418 123.837 119.914 -0.825 0.000 2.439 113 V HA 0.368 4.488 4.120 0.001 0.000 0.282 113 V C -0.821 174.810 176.094 -0.773 0.000 1.039 113 V CA -0.865 60.949 62.300 -0.810 0.000 0.913 113 V CB 0.327 31.477 31.823 -1.122 0.000 0.983 113 V HN 0.736 nan 8.190 nan 0.000 0.460 114 Y N 1.947 122.131 120.300 -0.193 0.000 2.341 114 Y HA 0.624 5.175 4.550 0.001 0.000 0.337 114 Y C 1.001 176.912 175.900 0.019 0.000 1.014 114 Y CA -0.558 57.509 58.100 -0.054 0.000 1.111 114 Y CB 1.502 39.960 38.460 -0.004 0.000 1.194 114 Y HN 0.766 nan 8.280 nan 0.000 0.462 115 G N 1.577 110.528 108.800 0.252 0.000 2.380 115 G HA2 0.269 4.229 3.960 0.001 0.000 0.242 115 G HA3 0.269 4.229 3.960 0.001 0.000 0.242 115 G C 0.698 175.715 174.900 0.194 0.000 1.298 115 G CA -0.430 44.804 45.100 0.224 0.000 0.878 115 G HN 0.628 nan 8.290 nan 0.000 0.542 116 V N 2.098 122.107 119.914 0.159 0.000 2.229 116 V HA -0.198 3.923 4.120 0.001 0.000 0.243 116 V C 2.891 179.083 176.094 0.164 0.000 1.042 116 V CA 2.013 64.392 62.300 0.132 0.000 1.000 116 V CB -0.839 31.033 31.823 0.081 0.000 0.637 116 V HN 0.873 nan 8.190 nan 0.000 0.446 117 C N 0.801 120.209 119.300 0.179 0.000 2.450 117 C HA -0.078 4.383 4.460 0.001 0.000 0.279 117 C C 3.323 178.459 174.990 0.242 0.000 1.335 117 C CA 1.282 60.449 59.018 0.248 0.000 1.749 117 C CB -1.036 26.867 27.740 0.271 0.000 1.963 117 C HN 0.777 nan 8.230 nan 0.000 0.501 118 S N -0.942 114.882 115.700 0.207 0.000 2.414 118 S HA -0.107 4.363 4.470 0.001 0.000 0.227 118 S C 1.620 176.250 174.600 0.050 0.000 1.022 118 S CA 1.850 60.125 58.200 0.124 0.000 0.958 118 S CB -0.819 62.489 63.200 0.180 0.000 0.797 118 S HN 0.626 nan 8.310 nan 0.000 0.493 119 T N 1.198 115.818 114.554 0.111 0.000 2.812 119 T HA -0.020 4.330 4.350 0.001 0.000 0.264 119 T C 1.431 176.193 174.700 0.104 0.000 1.042 119 T CA 1.375 63.528 62.100 0.089 0.000 1.140 119 T CB -0.609 68.347 68.868 0.147 0.000 0.870 119 T HN 0.587 nan 8.240 nan 0.000 0.445 120 Y N 1.730 122.043 120.300 0.021 0.000 2.165 120 Y HA -0.080 4.470 4.550 0.001 0.000 0.286 120 Y C 1.884 177.766 175.900 -0.031 0.000 1.155 120 Y CA 1.131 59.239 58.100 0.012 0.000 1.164 120 Y CB -0.565 37.904 38.460 0.015 0.000 0.978 120 Y HN 0.140 nan 8.280 nan 0.000 0.513 121 L N -0.428 120.639 121.223 -0.260 0.000 2.131 121 L HA -0.119 4.221 4.340 0.001 0.000 0.206 121 L C 2.419 179.079 176.870 -0.349 0.000 1.087 121 L CA 1.628 56.217 54.840 -0.419 0.000 0.767 121 L CB -0.702 41.166 42.059 -0.319 0.000 0.917 121 L HN 0.386 nan 8.230 nan 0.000 0.441 122 T N -5.118 109.240 114.554 -0.326 0.000 3.085 122 T HA -0.124 4.226 4.350 0.001 0.000 0.263 122 T C 1.066 175.452 174.700 -0.522 0.000 1.127 122 T CA 0.803 62.661 62.100 -0.403 0.000 1.103 122 T CB -0.348 68.260 68.868 -0.433 0.000 0.921 122 T HN 0.422 nan 8.240 nan 0.000 0.510 123 H N -0.582 118.402 119.070 -0.142 0.000 2.674 123 H HA 0.511 5.067 4.556 0.001 0.000 0.274 123 H C 0.165 175.405 175.328 -0.147 0.000 1.121 123 H CA -0.715 55.260 56.048 -0.122 0.000 1.132 123 H CB 0.486 30.193 29.762 -0.092 0.000 1.606 123 H HN 0.321 nan 8.280 nan 0.000 0.558 124 I N 1.945 122.414 120.570 -0.169 0.000 2.575 124 I HA 0.025 4.195 4.170 0.001 0.000 0.285 124 I C -0.207 175.820 176.117 -0.150 0.000 1.085 124 I CA -0.378 60.794 61.300 -0.213 0.000 1.403 124 I CB 0.637 38.389 38.000 -0.413 0.000 1.409 124 I HN 0.144 nan 8.210 nan 0.000 0.557 125 E N 7.686 127.823 120.200 -0.105 0.000 2.214 125 E HA 0.390 4.740 4.350 0.001 0.000 0.274 125 E C -2.323 174.221 176.600 -0.093 0.000 0.977 125 E CA -2.092 54.259 56.400 -0.081 0.000 0.827 125 E CB 0.858 30.530 29.700 -0.046 0.000 1.130 125 E HN 0.351 nan 8.360 nan 0.000 0.394 126 P HA -0.000 nan 4.420 nan 0.000 0.264 126 P C 0.729 177.995 177.300 -0.055 0.000 1.183 126 P CA 1.132 64.183 63.100 -0.083 0.000 0.763 126 P CB 0.391 32.051 31.700 -0.067 0.000 0.807 127 G N 1.416 110.187 108.800 -0.048 0.000 2.217 127 G HA2 -0.234 3.726 3.960 0.001 0.000 0.246 127 G HA3 -0.234 3.726 3.960 0.001 0.000 0.246 127 G C 0.363 175.250 174.900 -0.021 0.000 0.990 127 G CA -0.011 45.072 45.100 -0.028 0.000 0.627 127 G HN 0.585 nan 8.290 nan 0.000 0.522 128 S N 1.190 116.874 115.700 -0.027 0.000 2.564 128 S HA 0.453 4.923 4.470 0.001 0.000 0.278 128 S C 0.238 174.845 174.600 0.011 0.000 1.333 128 S CA -0.191 58.005 58.200 -0.006 0.000 1.048 128 S CB 1.295 64.487 63.200 -0.013 0.000 0.900 128 S HN 0.473 nan 8.310 nan 0.000 0.505 129 E N 1.249 121.459 120.200 0.016 0.000 2.249 129 E HA 0.447 4.797 4.350 0.001 0.000 0.280 129 E C -0.994 175.631 176.600 0.042 0.000 1.016 129 E CA -0.520 55.880 56.400 -0.001 0.000 0.830 129 E CB 1.128 30.803 29.700 -0.042 0.000 1.081 129 E HN 0.244 nan 8.360 nan 0.000 0.395 130 V N 3.092 123.017 119.914 0.018 0.000 2.656 130 V HA 0.244 4.364 4.120 0.001 0.000 0.307 130 V C -0.402 175.638 176.094 -0.089 0.000 1.051 130 V CA -1.058 61.271 62.300 0.048 0.000 0.893 130 V CB 1.917 33.805 31.823 0.109 0.000 0.999 130 V HN 0.579 nan 8.190 nan 0.000 0.426 131 K N 4.377 124.743 120.400 -0.056 0.000 2.285 131 K HA 0.616 4.937 4.320 0.001 0.000 0.286 131 K C -0.974 175.562 176.600 -0.106 0.000 1.072 131 K CA 0.031 56.259 56.287 -0.099 0.000 0.913 131 K CB 0.841 33.308 32.500 -0.056 0.000 1.067 131 K HN 0.503 nan 8.250 nan 0.000 0.479 132 I N 2.668 123.158 120.570 -0.132 0.000 2.465 132 I HA 0.209 4.379 4.170 0.001 0.000 0.291 132 I C 0.131 176.228 176.117 -0.033 0.000 1.014 132 I CA -0.640 60.588 61.300 -0.120 0.000 1.093 132 I CB 2.144 40.054 38.000 -0.148 0.000 1.267 132 I HN 0.638 nan 8.210 nan 0.000 0.431 133 T N 1.681 116.233 114.554 -0.005 0.000 2.924 133 T HA 0.954 5.304 4.350 0.001 0.000 0.291 133 T C -0.017 174.715 174.700 0.053 0.000 1.045 133 T CA -0.265 61.876 62.100 0.069 0.000 1.015 133 T CB 2.258 71.162 68.868 0.060 0.000 1.103 133 T HN 1.109 nan 8.240 nan 0.000 0.496 134 G N 1.446 110.308 108.800 0.104 0.000 2.265 134 G HA2 0.248 4.209 3.960 0.001 0.000 0.246 134 G HA3 0.248 4.209 3.960 0.001 0.000 0.246 134 G C -3.279 171.675 174.900 0.090 0.000 1.299 134 G CA -0.402 44.735 45.100 0.062 0.000 1.117 134 G HN 0.825 nan 8.290 nan 0.000 0.485 135 P HA 0.570 nan 4.420 nan 0.000 0.278 135 P C -0.181 177.132 177.300 0.021 0.000 1.266 135 P CA -0.016 63.101 63.100 0.028 0.000 0.807 135 P CB 1.655 33.388 31.700 0.055 0.000 1.094 136 V N -4.358 115.560 119.914 0.007 0.000 2.962 136 V HA 0.974 5.095 4.120 0.001 0.000 0.313 136 V C -0.270 175.830 176.094 0.011 0.000 1.099 136 V CA -0.496 61.809 62.300 0.007 0.000 0.971 136 V CB 1.046 32.867 31.823 -0.002 0.000 1.028 136 V HN 1.042 nan 8.190 nan 0.000 0.430 137 G N 2.343 111.155 108.800 0.020 0.000 3.014 137 G HA2 0.048 4.009 3.960 0.001 0.000 0.683 137 G HA3 0.048 4.009 3.960 0.001 0.000 0.683 137 G C -0.661 174.266 174.900 0.045 0.000 1.271 137 G CA -0.196 44.924 45.100 0.034 0.000 0.843 137 G HN 1.002 nan 8.290 nan 0.000 0.612 138 K N 0.519 120.954 120.400 0.058 0.000 2.520 138 K HA 0.169 4.489 4.320 0.001 0.000 0.206 138 K C 1.275 177.940 176.600 0.108 0.000 1.122 138 K CA 0.282 56.610 56.287 0.068 0.000 1.045 138 K CB 1.438 33.970 32.500 0.052 0.000 0.932 138 K HN 0.538 nan 8.250 nan 0.000 0.571 139 E N 0.577 120.852 120.200 0.126 0.000 2.400 139 E HA 0.084 4.434 4.350 0.001 0.000 0.195 139 E C 1.025 177.799 176.600 0.289 0.000 1.012 139 E CA 0.593 57.103 56.400 0.184 0.000 0.875 139 E CB 0.477 30.260 29.700 0.139 0.000 0.859 139 E HN -0.000 nan 8.360 nan 0.000 0.498 140 M N 1.397 121.128 119.600 0.219 0.000 2.685 140 M HA 0.277 4.758 4.480 0.001 0.000 0.355 140 M C -0.628 175.774 176.300 0.171 0.000 1.197 140 M CA -0.103 55.350 55.300 0.256 0.000 0.947 140 M CB 0.416 33.163 32.600 0.245 0.000 1.346 140 M HN 0.040 nan 8.290 nan 0.000 0.516 141 L N 0.777 122.054 121.223 0.089 0.000 2.418 141 L HA 0.352 4.692 4.340 0.001 0.000 0.265 141 L C -0.021 176.765 176.870 -0.140 0.000 1.143 141 L CA -0.686 54.154 54.840 0.001 0.000 0.809 141 L CB 0.607 42.678 42.059 0.021 0.000 1.124 141 L HN 0.092 nan 8.230 nan 0.000 0.456 142 L N 4.663 125.739 121.223 -0.244 0.000 2.307 142 L HA 0.492 4.832 4.340 0.001 0.000 0.282 142 L C -1.967 174.738 176.870 -0.275 0.000 1.051 142 L CA -1.341 53.260 54.840 -0.398 0.000 0.804 142 L CB 0.803 42.548 42.059 -0.522 0.000 1.197 142 L HN 0.364 nan 8.230 nan 0.000 0.431 143 P HA 0.117 nan 4.420 nan 0.000 0.275 143 P C -0.705 176.528 177.300 -0.112 0.000 1.228 143 P CA -0.232 62.758 63.100 -0.184 0.000 0.786 143 P CB 0.806 32.343 31.700 -0.272 0.000 0.927 144 D N 0.195 120.565 120.400 -0.050 0.000 2.324 144 D HA -0.038 4.602 4.640 0.001 0.000 0.235 144 D C 0.021 176.442 176.300 0.202 0.000 1.095 144 D CA 0.642 54.658 54.000 0.026 0.000 0.871 144 D CB -0.041 40.763 40.800 0.006 0.000 0.906 144 D HN 0.394 nan 8.370 nan 0.000 0.522 145 D N 0.706 121.209 120.400 0.171 0.000 2.336 145 D HA 0.066 4.707 4.640 0.001 0.000 0.249 145 D C -1.758 174.679 176.300 0.228 0.000 1.213 145 D CA -1.996 52.103 54.000 0.164 0.000 0.870 145 D CB 1.586 42.457 40.800 0.119 0.000 1.076 145 D HN -0.060 nan 8.370 nan 0.000 0.483 146 P HA 0.006 nan 4.420 nan 0.000 0.237 146 P C 0.038 177.211 177.300 -0.212 0.000 1.178 146 P CA 0.697 63.740 63.100 -0.094 0.000 0.766 146 P CB 0.309 31.884 31.700 -0.210 0.000 0.876 147 E N -0.860 119.290 120.200 -0.083 0.000 2.501 147 E HA 0.294 4.644 4.350 0.001 0.000 0.200 147 E C 0.333 176.942 176.600 0.015 0.000 1.016 147 E CA -0.455 55.876 56.400 -0.115 0.000 0.921 147 E CB 0.310 29.977 29.700 -0.055 0.000 1.034 147 E HN 0.110 nan 8.360 nan 0.000 0.468 148 A N 1.439 124.344 122.820 0.143 0.000 2.445 148 A HA 0.181 4.502 4.320 0.001 0.000 0.242 148 A C -0.121 177.673 177.584 0.349 0.000 1.075 148 A CA -0.162 52.033 52.037 0.264 0.000 0.777 148 A CB 0.094 19.264 19.000 0.284 0.000 1.013 148 A HN 0.200 nan 8.150 nan 0.000 0.493 149 N N -0.276 118.633 118.700 0.349 0.000 2.518 149 N HA 0.488 5.229 4.740 0.001 0.000 0.283 149 N C -1.266 174.482 175.510 0.396 0.000 1.119 149 N CA -0.440 52.857 53.050 0.411 0.000 0.983 149 N CB 1.686 40.407 38.487 0.390 0.000 1.139 149 N HN 0.310 nan 8.380 nan 0.000 0.465 150 V N 3.244 123.373 119.914 0.358 0.000 2.398 150 V HA 0.314 4.434 4.120 0.001 0.000 0.282 150 V C -0.262 175.984 176.094 0.252 0.000 1.014 150 V CA -0.573 61.901 62.300 0.289 0.000 0.838 150 V CB 0.671 32.573 31.823 0.130 0.000 1.018 150 V HN 0.595 nan 8.190 nan 0.000 0.432 151 I N 5.574 126.300 120.570 0.259 0.000 2.395 151 I HA 0.449 4.620 4.170 0.001 0.000 0.289 151 I C -0.068 176.150 176.117 0.169 0.000 1.023 151 I CA 0.048 61.455 61.300 0.177 0.000 1.350 151 I CB 1.230 39.304 38.000 0.123 0.000 1.409 151 I HN 0.458 nan 8.210 nan 0.000 0.507 152 M N 7.739 127.410 119.600 0.119 0.000 2.142 152 M HA 0.471 4.951 4.480 0.001 0.000 0.299 152 M C -1.182 175.154 176.300 0.060 0.000 0.960 152 M CA -0.313 55.071 55.300 0.139 0.000 0.920 152 M CB 1.937 34.638 32.600 0.168 0.000 1.541 152 M HN 0.366 nan 8.290 nan 0.000 0.429 153 L N 3.309 124.565 121.223 0.054 0.000 2.324 153 L HA 0.859 5.200 4.340 0.001 0.000 0.274 153 L C -0.398 176.522 176.870 0.085 0.000 1.012 153 L CA -0.578 54.288 54.840 0.043 0.000 0.859 153 L CB 1.231 43.293 42.059 0.004 0.000 1.224 153 L HN 0.779 nan 8.230 nan 0.000 0.429 154 A N 1.940 124.844 122.820 0.141 0.000 2.386 154 A HA 0.918 5.238 4.320 0.001 0.000 0.311 154 A C -0.224 177.560 177.584 0.335 0.000 1.068 154 A CA -0.515 51.624 52.037 0.170 0.000 0.743 154 A CB 1.801 20.826 19.000 0.042 0.000 1.258 154 A HN 0.569 nan 8.150 nan 0.000 0.429 155 T N -0.648 114.066 114.554 0.266 0.000 2.861 155 T HA 0.695 5.045 4.350 0.001 0.000 0.287 155 T C 0.786 175.656 174.700 0.285 0.000 1.003 155 T CA 0.328 62.595 62.100 0.278 0.000 0.977 155 T CB 1.131 70.077 68.868 0.130 0.000 0.996 155 T HN 2.584 nan 8.240 nan 0.000 0.448 156 G N 3.095 112.086 108.800 0.318 0.000 2.629 156 G HA2 -0.395 3.565 3.960 0.001 0.000 0.313 156 G HA3 -0.395 3.565 3.960 0.001 0.000 0.313 156 G C 1.143 176.251 174.900 0.346 0.000 1.217 156 G CA 1.503 46.762 45.100 0.265 0.000 0.994 156 G HN 1.962 nan 8.290 nan 0.000 0.549 157 T N -0.666 114.046 114.554 0.263 0.000 3.160 157 T HA 0.358 4.708 4.350 0.001 0.000 0.257 157 T C 2.240 177.091 174.700 0.252 0.000 1.147 157 T CA 1.319 63.578 62.100 0.266 0.000 1.064 157 T CB 0.001 69.040 68.868 0.285 0.000 0.949 157 T HN 1.639 nan 8.240 nan 0.000 0.526 158 G N 1.358 110.290 108.800 0.220 0.000 2.625 158 G HA2 -0.023 3.937 3.960 0.001 0.000 0.214 158 G HA3 -0.023 3.937 3.960 0.001 0.000 0.214 158 G C 1.181 176.106 174.900 0.041 0.000 1.132 158 G CA 0.203 45.390 45.100 0.145 0.000 0.782 158 G HN 0.538 nan 8.290 nan 0.000 0.538 159 I N 1.227 121.803 120.570 0.010 0.000 2.700 159 I HA 0.024 4.195 4.170 0.001 0.000 0.261 159 I C 2.739 178.740 176.117 -0.194 0.000 1.219 159 I CA 0.762 61.931 61.300 -0.217 0.000 1.463 159 I CB -0.084 37.716 38.000 -0.334 0.000 1.092 159 I HN 0.168 nan 8.210 nan 0.000 0.452 160 A N 1.972 124.739 122.820 -0.088 0.000 1.845 160 A HA -0.091 4.229 4.320 0.001 0.000 0.215 160 A C 0.140 177.526 177.584 -0.331 0.000 1.195 160 A CA 1.984 53.928 52.037 -0.155 0.000 0.616 160 A CB -2.233 16.747 19.000 -0.034 0.000 0.832 160 A HN 0.417 nan 8.150 nan 0.000 0.443 161 P HA -0.157 nan 4.420 nan 0.000 0.218 161 P C 1.367 177.991 177.300 -1.126 0.000 1.149 161 P CA 1.200 63.933 63.100 -0.611 0.000 0.817 161 P CB -0.259 31.224 31.700 -0.362 0.000 0.785 162 M N -0.508 118.685 119.600 -0.679 0.000 2.229 162 M HA -0.072 4.408 4.480 0.001 0.000 0.264 162 M C 2.379 178.368 176.300 -0.518 0.000 1.063 162 M CA 1.327 56.317 55.300 -0.517 0.000 1.114 162 M CB -1.659 30.806 32.600 -0.225 0.000 1.387 162 M HN -0.016 nan 8.290 nan 0.000 0.420 163 R N 0.565 120.690 120.500 -0.626 0.000 2.092 163 R HA -0.125 4.215 4.340 0.001 0.000 0.231 163 R C 2.277 178.098 176.300 -0.797 0.000 1.119 163 R CA 2.026 57.594 56.100 -0.887 0.000 0.970 163 R CB -0.200 29.371 30.300 -1.216 0.000 0.864 163 R HN 0.535 nan 8.270 nan 0.000 0.440 164 T N -1.468 112.679 114.554 -0.677 0.000 2.788 164 T HA -0.142 4.208 4.350 0.001 0.000 0.268 164 T C 1.651 176.189 174.700 -0.270 0.000 1.044 164 T CA 1.069 62.896 62.100 -0.455 0.000 1.139 164 T CB -0.423 68.194 68.868 -0.419 0.000 0.867 164 T HN 0.224 nan 8.240 nan 0.000 0.454 165 Y N 1.605 121.736 120.300 -0.282 0.000 2.133 165 Y HA 0.250 4.800 4.550 0.001 0.000 0.287 165 Y C 2.537 178.292 175.900 -0.242 0.000 1.134 165 Y CA -0.210 57.703 58.100 -0.312 0.000 1.133 165 Y CB -1.155 37.063 38.460 -0.404 0.000 0.987 165 Y HN 0.174 nan 8.280 nan 0.000 0.502 166 L N -1.844 119.388 121.223 0.015 0.000 2.046 166 L HA -0.246 4.095 4.340 0.001 0.000 0.208 166 L C 2.513 179.520 176.870 0.228 0.000 1.077 166 L CA 1.268 56.162 54.840 0.090 0.000 0.747 166 L CB -0.564 41.606 42.059 0.186 0.000 0.896 166 L HN 0.392 nan 8.230 nan 0.000 0.432 167 W N 0.286 121.487 121.300 -0.164 0.000 2.355 167 W HA -0.221 4.439 4.660 0.001 0.000 0.309 167 W C 2.864 179.322 176.519 -0.102 0.000 1.206 167 W CA 0.691 57.969 57.345 -0.111 0.000 1.284 167 W CB -0.158 29.235 29.460 -0.111 0.000 1.145 167 W HN 0.177 nan 8.180 nan 0.000 0.502 168 R N 0.344 120.919 120.500 0.125 0.000 2.096 168 R HA -0.193 4.147 4.340 0.001 0.000 0.235 168 R C 2.155 178.450 176.300 -0.009 0.000 1.127 168 R CA 1.766 57.893 56.100 0.044 0.000 0.968 168 R CB -0.466 29.808 30.300 -0.043 0.000 0.861 168 R HN 0.137 nan 8.270 nan 0.000 0.440 169 M N -1.091 118.371 119.600 -0.230 0.000 2.156 169 M HA -0.047 4.433 4.480 0.001 0.000 0.264 169 M C 0.801 176.595 176.300 -0.842 0.000 1.067 169 M CA 1.566 56.451 55.300 -0.691 0.000 1.131 169 M CB 0.235 31.953 32.600 -1.470 0.000 1.368 169 M HN 0.129 nan 8.290 nan 0.000 0.416 170 F N -1.257 118.574 119.950 -0.199 0.000 2.831 170 F HA 0.260 4.787 4.527 0.001 0.000 0.334 170 F C 0.441 176.153 175.800 -0.147 0.000 1.071 170 F CA -0.573 57.249 58.000 -0.297 0.000 1.172 170 F CB 0.231 39.003 39.000 -0.380 0.000 1.054 170 F HN -0.318 nan 8.300 nan 0.000 0.572 171 K N 1.866 122.243 120.400 -0.038 0.000 2.368 171 K HA 0.028 4.348 4.320 0.001 0.000 0.282 171 K C 0.574 177.172 176.600 -0.002 0.000 1.035 171 K CA 0.108 56.340 56.287 -0.092 0.000 0.973 171 K CB 0.798 33.191 32.500 -0.179 0.000 0.957 171 K HN 0.035 nan 8.250 nan 0.000 0.474 172 D N 2.366 122.774 120.400 0.014 0.000 2.133 172 D HA -0.192 4.448 4.640 0.001 0.000 0.195 172 D C 1.505 177.810 176.300 0.009 0.000 0.997 172 D CA 1.666 55.685 54.000 0.032 0.000 0.840 172 D CB 0.243 41.054 40.800 0.019 0.000 0.947 172 D HN 0.652 nan 8.370 nan 0.000 0.452 173 A N 0.908 123.721 122.820 -0.011 0.000 1.969 173 A HA -0.142 4.179 4.320 0.001 0.000 0.218 173 A C 2.052 179.622 177.584 -0.023 0.000 1.169 173 A CA 1.058 53.083 52.037 -0.019 0.000 0.635 173 A CB -0.152 18.836 19.000 -0.020 0.000 0.810 173 A HN 0.055 nan 8.150 nan 0.000 0.445 174 E N 0.063 120.266 120.200 0.005 0.000 2.072 174 E HA -0.115 4.235 4.350 0.001 0.000 0.190 174 E C 2.193 178.815 176.600 0.037 0.000 0.982 174 E CA 0.745 57.168 56.400 0.038 0.000 0.803 174 E CB -0.275 29.475 29.700 0.085 0.000 0.755 174 E HN 0.595 nan 8.360 nan 0.000 0.453 175 R N 0.471 120.988 120.500 0.029 0.000 2.115 175 R HA -0.026 4.314 4.340 0.001 0.000 0.230 175 R C 2.228 178.541 176.300 0.022 0.000 1.111 175 R CA 1.072 57.191 56.100 0.032 0.000 0.976 175 R CB -0.196 30.125 30.300 0.035 0.000 0.870 175 R HN 0.053 nan 8.270 nan 0.000 0.445 176 A N 0.684 123.507 122.820 0.005 0.000 2.066 176 A HA 0.039 4.360 4.320 0.001 0.000 0.218 176 A C 2.112 179.680 177.584 -0.027 0.000 1.157 176 A CA 1.384 53.416 52.037 -0.008 0.000 0.670 176 A CB -0.156 18.835 19.000 -0.015 0.000 0.804 176 A HN 0.362 nan 8.150 nan 0.000 0.453 177 A N -0.470 122.319 122.820 -0.051 0.000 2.095 177 A HA 0.133 4.453 4.320 0.001 0.000 0.212 177 A C 0.520 178.096 177.584 -0.014 0.000 1.162 177 A CA 0.128 52.098 52.037 -0.112 0.000 0.753 177 A CB 0.043 18.845 19.000 -0.331 0.000 0.840 177 A HN 0.416 nan 8.150 nan 0.000 0.468 178 N N 0.418 119.151 118.700 0.055 0.000 2.898 178 N HA 0.253 4.993 4.740 0.001 0.000 0.245 178 N C -2.577 172.986 175.510 0.087 0.000 1.185 178 N CA -1.158 51.958 53.050 0.110 0.000 0.879 178 N CB 1.146 39.736 38.487 0.172 0.000 1.157 178 N HN 0.051 nan 8.380 nan 0.000 0.503 179 P HA -0.056 nan 4.420 nan 0.000 0.220 179 P C 0.947 178.278 177.300 0.050 0.000 1.148 179 P CA 1.052 64.177 63.100 0.041 0.000 0.803 179 P CB 0.567 32.283 31.700 0.027 0.000 0.782 180 E N -2.319 117.924 120.200 0.073 0.000 2.371 180 E HA -0.079 4.271 4.350 0.001 0.000 0.194 180 E C -0.059 176.628 176.600 0.146 0.000 1.012 180 E CA 0.453 56.904 56.400 0.084 0.000 0.860 180 E CB 0.007 29.752 29.700 0.074 0.000 0.811 180 E HN 0.318 nan 8.360 nan 0.000 0.502 181 Y N 1.984 122.287 120.300 0.004 0.000 2.686 181 Y HA 0.145 4.695 4.550 0.001 0.000 0.331 181 Y C -0.823 175.079 175.900 0.004 0.000 0.996 181 Y CA -0.757 57.345 58.100 0.003 0.000 1.293 181 Y CB 0.549 39.002 38.460 -0.010 0.000 1.092 181 Y HN -0.245 nan 8.280 nan 0.000 0.524 182 Q N 6.722 126.364 119.800 -0.264 0.000 2.506 182 Q HA 0.150 4.490 4.340 0.001 0.000 0.242 182 Q C -0.947 174.826 176.000 -0.378 0.000 1.060 182 Q CA -0.688 54.965 55.803 -0.248 0.000 0.826 182 Q CB 1.241 29.913 28.738 -0.110 0.000 1.169 182 Q HN 0.720 nan 8.270 nan 0.000 0.521 183 F N 3.387 122.908 119.950 -0.716 0.000 2.578 183 F HA -0.036 4.492 4.527 0.001 0.000 0.376 183 F C 1.024 176.643 175.800 -0.301 0.000 1.085 183 F CA 0.679 58.287 58.000 -0.653 0.000 1.260 183 F CB 0.538 39.106 39.000 -0.721 0.000 1.095 183 F HN 0.374 nan 8.300 nan 0.000 0.573 184 K N 3.761 123.660 120.400 -0.835 0.000 2.589 184 K HA 0.401 4.721 4.320 0.001 0.000 0.198 184 K C 0.417 176.640 176.600 -0.629 0.000 1.114 184 K CA -0.154 55.816 56.287 -0.527 0.000 1.070 184 K CB 0.164 32.510 32.500 -0.256 0.000 0.860 184 K HN 0.670 nan 8.250 nan 0.000 0.536 185 G N 0.904 108.899 108.800 -1.342 0.000 2.630 185 G HA2 0.400 4.360 3.960 0.001 0.000 0.223 185 G HA3 0.400 4.360 3.960 0.001 0.000 0.223 185 G C -1.279 173.559 174.900 -0.104 0.000 1.434 185 G CA -0.569 44.143 45.100 -0.647 0.000 1.057 185 G HN 0.185 nan 8.290 nan 0.000 0.570 186 F N 0.895 120.950 119.950 0.175 0.000 2.520 186 F HA 0.636 5.163 4.527 0.000 0.000 0.322 186 F C -0.015 176.118 175.800 0.556 0.000 1.103 186 F CA -1.184 57.035 58.000 0.364 0.000 0.926 186 F CB 2.216 41.341 39.000 0.208 0.000 1.154 186 F HN 0.536 nan 8.300 nan 0.000 0.453 187 S N 4.707 120.242 115.700 -0.274 0.000 2.548 187 S HA 0.657 5.128 4.470 0.001 0.000 0.286 187 S C -2.013 172.379 174.600 -0.347 0.000 1.098 187 S CA -0.628 57.501 58.200 -0.118 0.000 0.930 187 S CB 2.031 65.373 63.200 0.236 0.000 1.070 187 S HN 0.794 nan 8.310 nan 0.000 0.480 188 W N 3.596 124.725 121.300 -0.286 0.000 2.802 188 W HA 0.570 5.231 4.660 0.001 0.000 0.331 188 W C -2.252 174.243 176.519 -0.039 0.000 1.021 188 W CA -1.710 55.478 57.345 -0.262 0.000 1.259 188 W CB 1.432 30.799 29.460 -0.156 0.000 1.323 188 W HN 0.740 nan 8.180 nan 0.000 0.432 189 L N 7.202 128.623 121.223 0.329 0.000 2.264 189 L HA 0.619 4.959 4.340 0.001 0.000 0.289 189 L C -1.068 175.903 176.870 0.168 0.000 1.044 189 L CA -0.443 54.539 54.840 0.237 0.000 0.807 189 L CB 1.355 43.621 42.059 0.346 0.000 1.192 189 L HN 0.087 nan 8.230 nan 0.000 0.425 190 V N 6.236 126.181 119.914 0.051 0.000 2.347 190 V HA 0.393 4.513 4.120 0.001 0.000 0.280 190 V C -0.620 175.635 176.094 0.268 0.000 1.021 190 V CA -0.439 61.919 62.300 0.097 0.000 0.847 190 V CB 0.968 32.754 31.823 -0.062 0.000 0.990 190 V HN 0.600 nan 8.190 nan 0.000 0.444 191 F N 4.065 124.114 119.950 0.165 0.000 2.460 191 F HA 0.794 5.322 4.527 0.001 0.000 0.341 191 F C 0.453 176.387 175.800 0.222 0.000 1.130 191 F CA -1.632 56.498 58.000 0.218 0.000 0.962 191 F CB 1.562 40.755 39.000 0.322 0.000 1.171 191 F HN 0.528 nan 8.300 nan 0.000 0.436 192 G N 5.860 114.812 108.800 0.253 0.000 2.347 192 G HA2 0.568 4.528 3.960 0.001 0.000 0.314 192 G HA3 0.568 4.528 3.960 0.001 0.000 0.314 192 G C -1.329 173.473 174.900 -0.163 0.000 1.126 192 G CA -0.460 44.668 45.100 0.046 0.000 0.929 192 G HN 0.803 nan 8.290 nan 0.000 0.441 193 V N 0.703 120.461 119.914 -0.260 0.000 3.130 193 V HA 0.693 4.814 4.120 0.001 0.000 0.310 193 V C -2.058 173.945 176.094 -0.153 0.000 1.158 193 V CA -2.074 60.063 62.300 -0.271 0.000 1.029 193 V CB 2.306 33.834 31.823 -0.491 0.000 1.057 193 V HN 0.393 nan 8.190 nan 0.000 0.436 194 P HA 0.055 nan 4.420 nan 0.000 0.218 194 P C 0.561 177.806 177.300 -0.093 0.000 1.152 194 P CA 1.669 64.729 63.100 -0.066 0.000 0.826 194 P CB 0.202 31.890 31.700 -0.020 0.000 0.790 195 T N -5.930 108.556 114.554 -0.114 0.000 2.841 195 T HA 0.372 4.722 4.350 0.001 0.000 0.296 195 T C 0.932 175.537 174.700 -0.158 0.000 1.166 195 T CA -0.368 61.665 62.100 -0.112 0.000 1.007 195 T CB 1.085 69.908 68.868 -0.075 0.000 1.253 195 T HN -0.310 nan 8.240 nan 0.000 0.511 196 T N 2.027 116.493 114.554 -0.147 0.000 2.821 196 T HA 0.079 4.429 4.350 0.001 0.000 0.267 196 T C -0.919 173.696 174.700 -0.141 0.000 1.046 196 T CA 1.418 63.411 62.100 -0.179 0.000 1.139 196 T CB -1.013 67.777 68.868 -0.130 0.000 0.871 196 T HN 0.615 nan 8.240 nan 0.000 0.454 197 P HA 0.074 nan 4.420 nan 0.000 0.242 197 P C 0.328 177.581 177.300 -0.078 0.000 1.197 197 P CA 0.828 63.886 63.100 -0.071 0.000 0.765 197 P CB -0.282 31.389 31.700 -0.048 0.000 0.936 198 N N -0.528 118.108 118.700 -0.107 0.000 2.280 198 N HA 0.137 4.877 4.740 0.001 0.000 0.192 198 N C 0.397 175.818 175.510 -0.149 0.000 1.109 198 N CA -0.147 52.837 53.050 -0.109 0.000 0.855 198 N CB -0.216 38.206 38.487 -0.109 0.000 0.974 198 N HN 0.121 nan 8.380 nan 0.000 0.482 199 I N 2.379 122.846 120.570 -0.171 0.000 2.460 199 I HA 0.002 4.172 4.170 0.001 0.000 0.297 199 I C -0.168 176.000 176.117 0.085 0.000 1.139 199 I CA -0.102 61.126 61.300 -0.120 0.000 1.340 199 I CB -0.059 37.820 38.000 -0.202 0.000 1.444 199 I HN -0.033 nan 8.210 nan 0.000 0.557 200 L N 7.841 129.186 121.223 0.204 0.000 2.499 200 L HA 0.005 4.345 4.340 0.001 0.000 0.273 200 L C 0.147 177.067 176.870 0.084 0.000 1.195 200 L CA -0.204 54.617 54.840 -0.032 0.000 0.882 200 L CB -0.448 41.593 42.059 -0.031 0.000 1.133 200 L HN 0.592 nan 8.230 nan 0.000 0.483 201 Y N 0.744 121.152 120.300 0.180 0.000 3.929 201 Y HA -0.325 4.225 4.550 0.001 0.000 0.225 201 Y C 1.677 177.732 175.900 0.259 0.000 1.200 201 Y CA 0.968 59.188 58.100 0.200 0.000 1.791 201 Y CB -1.948 36.633 38.460 0.200 0.000 1.561 201 Y HN 0.643 nan 8.280 nan 0.000 0.657 202 K N 0.724 121.301 120.400 0.296 0.000 2.044 202 K HA -0.283 4.037 4.320 0.001 0.000 0.210 202 K C 1.506 178.267 176.600 0.267 0.000 1.049 202 K CA 2.358 58.819 56.287 0.290 0.000 0.927 202 K CB -0.002 32.590 32.500 0.153 0.000 0.713 202 K HN 0.506 nan 8.250 nan 0.000 0.443 203 E N 0.520 120.839 120.200 0.199 0.000 2.106 203 E HA -0.143 4.207 4.350 0.001 0.000 0.192 203 E C 1.826 178.514 176.600 0.148 0.000 0.984 203 E CA 1.442 57.931 56.400 0.150 0.000 0.806 203 E CB 0.064 29.828 29.700 0.106 0.000 0.750 203 E HN 0.421 nan 8.360 nan 0.000 0.458 204 E N -0.047 120.270 120.200 0.194 0.000 2.158 204 E HA -0.043 4.308 4.350 0.001 0.000 0.191 204 E C 1.965 178.621 176.600 0.094 0.000 0.982 204 E CA 0.386 56.849 56.400 0.105 0.000 0.823 204 E CB 0.035 29.841 29.700 0.176 0.000 0.766 204 E HN 0.219 nan 8.360 nan 0.000 0.468 205 L N 0.874 122.271 121.223 0.290 0.000 2.056 205 L HA -0.154 4.187 4.340 0.001 0.000 0.207 205 L C 2.164 179.217 176.870 0.306 0.000 1.078 205 L CA 1.168 56.207 54.840 0.332 0.000 0.749 205 L CB -0.250 42.095 42.059 0.477 0.000 0.901 205 L HN 0.098 nan 8.230 nan 0.000 0.433 206 E N -0.324 120.033 120.200 0.262 0.000 2.208 206 E HA -0.212 4.139 4.350 0.001 0.000 0.193 206 E C 1.944 178.618 176.600 0.122 0.000 0.988 206 E CA 0.524 57.046 56.400 0.203 0.000 0.828 206 E CB 0.088 29.907 29.700 0.199 0.000 0.763 206 E HN 0.446 nan 8.360 nan 0.000 0.478 207 E N 1.113 121.360 120.200 0.079 0.000 2.106 207 E HA -0.159 4.191 4.350 0.001 0.000 0.192 207 E C 2.075 178.676 176.600 0.001 0.000 0.984 207 E CA 0.582 56.994 56.400 0.019 0.000 0.806 207 E CB 0.076 29.766 29.700 -0.018 0.000 0.750 207 E HN 0.229 nan 8.360 nan 0.000 0.458 208 I N 0.982 121.546 120.570 -0.010 0.000 2.226 208 I HA -0.280 3.890 4.170 0.001 0.000 0.245 208 I C 2.790 178.940 176.117 0.055 0.000 1.100 208 I CA 1.179 62.447 61.300 -0.053 0.000 1.374 208 I CB -0.325 37.507 38.000 -0.280 0.000 1.057 208 I HN 0.251 nan 8.210 nan 0.000 0.413 209 Q N 0.331 120.267 119.800 0.227 0.000 2.291 209 Q HA -0.212 4.128 4.340 0.001 0.000 0.205 209 Q C 2.117 178.162 176.000 0.075 0.000 0.970 209 Q CA 1.073 57.022 55.803 0.244 0.000 0.876 209 Q CB 0.218 29.058 28.738 0.169 0.000 0.935 209 Q HN 0.479 nan 8.270 nan 0.000 0.455 210 Q N 0.051 119.872 119.800 0.034 0.000 2.212 210 Q HA -0.046 4.294 4.340 0.001 0.000 0.199 210 Q C 1.469 177.420 176.000 -0.081 0.000 0.950 210 Q CA 0.986 56.779 55.803 -0.016 0.000 0.863 210 Q CB 0.210 28.941 28.738 -0.013 0.000 0.944 210 Q HN 0.289 nan 8.270 nan 0.000 0.465 211 K N -0.757 119.561 120.400 -0.135 0.000 2.243 211 K HA -0.028 4.293 4.320 0.001 0.000 0.201 211 K C -0.036 176.213 176.600 -0.585 0.000 1.051 211 K CA 0.605 56.671 56.287 -0.368 0.000 0.970 211 K CB 0.403 32.637 32.500 -0.443 0.000 0.755 211 K HN 0.067 nan 8.250 nan 0.000 0.465 212 Y N 0.107 120.357 120.300 -0.082 0.000 2.511 212 Y HA 0.191 4.742 4.550 0.001 0.000 0.356 212 Y C -2.076 173.807 175.900 -0.029 0.000 1.002 212 Y CA -2.213 55.841 58.100 -0.076 0.000 1.127 212 Y CB 1.055 39.364 38.460 -0.252 0.000 1.137 212 Y HN 0.005 nan 8.280 nan 0.000 0.652 213 P HA -0.060 nan 4.420 nan 0.000 0.233 213 P C 0.259 177.610 177.300 0.085 0.000 1.167 213 P CA 1.301 64.432 63.100 0.052 0.000 0.770 213 P CB 0.641 32.343 31.700 0.004 0.000 0.837 214 D N -0.777 119.705 120.400 0.136 0.000 2.379 214 D HA 0.054 4.694 4.640 0.001 0.000 0.208 214 D C 0.913 177.396 176.300 0.305 0.000 1.065 214 D CA 0.387 54.479 54.000 0.153 0.000 0.848 214 D CB -0.038 40.821 40.800 0.099 0.000 0.949 214 D HN 0.264 nan 8.370 nan 0.000 0.509 215 N N -0.795 118.125 118.700 0.366 0.000 2.210 215 N HA 0.100 4.840 4.740 0.001 0.000 0.203 215 N C -0.655 175.133 175.510 0.464 0.000 1.175 215 N CA -0.155 53.193 53.050 0.498 0.000 0.894 215 N CB 1.187 39.986 38.487 0.520 0.000 1.041 215 N HN -0.078 nan 8.380 nan 0.000 0.506 216 F N 1.379 121.358 119.950 0.048 0.000 2.573 216 F HA 0.476 5.003 4.527 0.001 0.000 0.316 216 F C -1.133 174.618 175.800 -0.082 0.000 1.148 216 F CA -1.193 56.724 58.000 -0.138 0.000 0.940 216 F CB 1.273 40.050 39.000 -0.373 0.000 1.214 216 F HN -0.312 nan 8.300 nan 0.000 0.448 217 R N 5.884 125.961 120.500 -0.705 0.000 2.514 217 R HA 0.760 5.100 4.340 0.001 0.000 0.301 217 R C -2.163 173.541 176.300 -0.994 0.000 0.962 217 R CA -0.915 54.734 56.100 -0.750 0.000 0.882 217 R CB 1.669 31.543 30.300 -0.711 0.000 1.143 217 R HN 0.731 nan 8.270 nan 0.000 0.452 218 L N 3.167 123.940 121.223 -0.749 0.000 2.349 218 L HA 0.503 4.843 4.340 0.001 0.000 0.278 218 L C -1.416 175.254 176.870 -0.333 0.000 0.996 218 L CA 0.132 54.647 54.840 -0.543 0.000 0.825 218 L CB 2.243 44.004 42.059 -0.497 0.000 1.243 218 L HN 0.652 nan 8.230 nan 0.000 0.412 219 T N 4.301 118.779 114.554 -0.127 0.000 2.824 219 T HA 0.577 4.928 4.350 0.001 0.000 0.282 219 T C -1.140 173.558 174.700 -0.004 0.000 0.993 219 T CA -0.221 61.866 62.100 -0.022 0.000 0.967 219 T CB 0.863 69.884 68.868 0.256 0.000 0.960 219 T HN 0.258 nan 8.240 nan 0.000 0.441 220 Y N 0.850 121.248 120.300 0.163 0.000 2.457 220 Y HA 0.682 5.233 4.550 0.001 0.000 0.333 220 Y C 0.232 176.186 175.900 0.089 0.000 1.119 220 Y CA -1.613 56.562 58.100 0.125 0.000 1.143 220 Y CB 1.497 40.003 38.460 0.076 0.000 1.230 220 Y HN 0.764 nan 8.280 nan 0.000 0.469 221 A N 3.542 126.499 122.820 0.228 0.000 2.363 221 A HA 0.725 5.045 4.320 0.001 0.000 0.296 221 A C -1.158 176.430 177.584 0.006 0.000 1.237 221 A CA -0.488 51.613 52.037 0.107 0.000 0.773 221 A CB -0.357 18.710 19.000 0.111 0.000 1.153 221 A HN 0.710 nan 8.150 nan 0.000 0.473 222 I N 3.019 123.567 120.570 -0.036 0.000 2.390 222 I HA 0.164 4.334 4.170 0.001 0.000 0.283 222 I C 1.375 177.408 176.117 -0.141 0.000 1.016 222 I CA -0.350 60.888 61.300 -0.103 0.000 1.151 222 I CB 1.921 39.858 38.000 -0.106 0.000 1.293 222 I HN 0.701 nan 8.210 nan 0.000 0.458 223 S N 4.864 120.445 115.700 -0.199 0.000 2.461 223 S HA 0.022 4.492 4.470 0.001 0.000 0.228 223 S C 1.646 176.128 174.600 -0.197 0.000 1.005 223 S CA 0.327 58.335 58.200 -0.321 0.000 0.942 223 S CB 0.005 62.874 63.200 -0.552 0.000 0.776 223 S HN 0.552 nan 8.310 nan 0.000 0.514 224 R N 1.029 121.458 120.500 -0.119 0.000 2.310 224 R HA 0.314 4.654 4.340 0.001 0.000 0.202 224 R C 0.760 177.021 176.300 -0.065 0.000 0.933 224 R CA 0.426 56.481 56.100 -0.075 0.000 1.054 224 R CB -0.259 30.011 30.300 -0.050 0.000 0.985 224 R HN 0.656 nan 8.270 nan 0.000 0.489 225 E N -0.462 119.693 120.200 -0.075 0.000 2.536 225 E HA 0.120 4.470 4.350 0.001 0.000 0.220 225 E C -0.238 176.334 176.600 -0.046 0.000 0.876 225 E CA 0.059 56.427 56.400 -0.054 0.000 1.190 225 E CB 0.950 30.618 29.700 -0.053 0.000 1.191 225 E HN 0.138 nan 8.360 nan 0.000 0.557 226 Q N 0.782 120.543 119.800 -0.065 0.000 2.372 226 Q HA 0.375 4.716 4.340 0.001 0.000 0.273 226 Q C -0.968 174.988 176.000 -0.072 0.000 1.078 226 Q CA -0.867 54.907 55.803 -0.049 0.000 0.806 226 Q CB 2.143 30.863 28.738 -0.031 0.000 1.332 226 Q HN -0.232 nan 8.270 nan 0.000 0.435 227 K N 1.867 122.240 120.400 -0.045 0.000 2.164 227 K HA 0.345 4.665 4.320 0.001 0.000 0.258 227 K C -0.331 176.253 176.600 -0.026 0.000 0.951 227 K CA -0.716 55.545 56.287 -0.043 0.000 0.844 227 K CB 1.205 33.690 32.500 -0.024 0.000 1.099 227 K HN 0.693 nan 8.250 nan 0.000 0.435 228 N N 0.889 119.576 118.700 -0.022 0.000 2.379 228 N HA 0.219 4.959 4.740 0.001 0.000 0.260 228 N C -2.118 173.394 175.510 0.004 0.000 1.254 228 N CA -1.352 51.698 53.050 -0.000 0.000 0.958 228 N CB -0.246 38.252 38.487 0.017 0.000 1.208 228 N HN 0.101 nan 8.380 nan 0.000 0.532 229 P HA -0.082 nan 4.420 nan 0.000 0.225 229 P C 0.249 177.552 177.300 0.006 0.000 1.148 229 P CA 1.319 64.422 63.100 0.004 0.000 0.779 229 P CB 0.133 31.834 31.700 0.001 0.000 0.780 230 Q N -1.881 117.926 119.800 0.011 0.000 2.360 230 Q HA 0.338 4.678 4.340 0.001 0.000 0.202 230 Q C 1.374 177.382 176.000 0.014 0.000 0.915 230 Q CA 0.649 56.460 55.803 0.013 0.000 0.943 230 Q CB -0.279 28.471 28.738 0.020 0.000 1.064 230 Q HN 0.166 nan 8.270 nan 0.000 0.511 231 G N -0.755 108.051 108.800 0.009 0.000 2.176 231 G HA2 -0.231 3.730 3.960 0.001 0.000 0.253 231 G HA3 -0.231 3.730 3.960 0.001 0.000 0.253 231 G C 0.428 175.333 174.900 0.008 0.000 0.979 231 G CA -0.296 44.808 45.100 0.006 0.000 0.641 231 G HN 0.575 nan 8.290 nan 0.000 0.530 232 G N -0.684 108.126 108.800 0.016 0.000 2.535 232 G HA2 0.597 4.558 3.960 0.001 0.000 0.303 232 G HA3 0.597 4.558 3.960 0.001 0.000 0.303 232 G C 0.197 175.085 174.900 -0.020 0.000 1.237 232 G CA -0.788 44.328 45.100 0.026 0.000 0.986 232 G HN 0.473 nan 8.290 nan 0.000 0.494 233 R N -0.695 119.775 120.500 -0.051 0.000 2.590 233 R HA 0.131 4.471 4.340 0.001 0.000 0.274 233 R C 0.113 176.155 176.300 -0.431 0.000 1.061 233 R CA -0.390 55.556 56.100 -0.257 0.000 1.081 233 R CB 0.653 30.737 30.300 -0.359 0.000 0.984 233 R HN 0.406 nan 8.270 nan 0.000 0.448 234 M N 3.921 123.290 119.600 -0.385 0.000 2.292 234 M HA 0.116 4.596 4.480 0.001 0.000 0.342 234 M C -1.528 174.517 176.300 -0.426 0.000 1.538 234 M CA 0.568 55.707 55.300 -0.269 0.000 1.163 234 M CB 0.038 32.563 32.600 -0.124 0.000 1.823 234 M HN 0.355 nan 8.290 nan 0.000 0.462 235 Y N 3.315 123.634 120.300 0.031 0.000 2.631 235 Y HA 0.395 4.945 4.550 0.000 0.000 0.328 235 Y C 1.098 177.027 175.900 0.048 0.000 1.118 235 Y CA -0.809 57.311 58.100 0.033 0.000 1.206 235 Y CB 0.634 39.109 38.460 0.025 0.000 1.337 235 Y HN 0.665 nan 8.280 nan 0.000 0.515 236 I N 1.002 121.717 120.570 0.242 0.000 2.361 236 I HA -0.291 3.880 4.170 0.001 0.000 0.251 236 I C 2.224 178.420 176.117 0.131 0.000 1.133 236 I CA 1.497 62.895 61.300 0.163 0.000 1.413 236 I CB -0.155 37.934 38.000 0.149 0.000 1.073 236 I HN 0.782 nan 8.210 nan 0.000 0.424 237 Q N -0.132 119.748 119.800 0.133 0.000 2.224 237 Q HA -0.228 4.113 4.340 0.001 0.000 0.203 237 Q C 1.140 177.195 176.000 0.090 0.000 0.970 237 Q CA 1.487 57.347 55.803 0.094 0.000 0.865 237 Q CB -0.554 28.230 28.738 0.077 0.000 0.922 237 Q HN 0.538 nan 8.270 nan 0.000 0.445 238 D N 0.809 121.280 120.400 0.118 0.000 2.149 238 D HA -0.064 4.577 4.640 0.001 0.000 0.201 238 D C 1.974 178.323 176.300 0.082 0.000 0.972 238 D CA 0.604 54.658 54.000 0.090 0.000 0.835 238 D CB 0.044 40.900 40.800 0.093 0.000 0.966 238 D HN 0.186 nan 8.370 nan 0.000 0.476 239 R N 0.658 121.226 120.500 0.114 0.000 2.115 239 R HA 0.003 4.343 4.340 0.001 0.000 0.226 239 R C 2.355 178.770 176.300 0.191 0.000 1.100 239 R CA 0.240 56.442 56.100 0.170 0.000 0.980 239 R CB -0.719 29.698 30.300 0.195 0.000 0.875 239 R HN 0.140 nan 8.270 nan 0.000 0.445 240 V N 1.025 121.000 119.914 0.102 0.000 2.453 240 V HA -0.140 3.980 4.120 0.001 0.000 0.247 240 V C 2.421 178.542 176.094 0.046 0.000 1.048 240 V CA 1.703 64.035 62.300 0.052 0.000 1.049 240 V CB -0.642 31.192 31.823 0.019 0.000 0.672 240 V HN 0.265 nan 8.190 nan 0.000 0.457 241 A N -0.597 122.243 122.820 0.032 0.000 1.968 241 A HA -0.201 4.119 4.320 0.001 0.000 0.217 241 A C 2.258 179.834 177.584 -0.013 0.000 1.169 241 A CA 1.594 53.633 52.037 0.003 0.000 0.638 241 A CB -0.384 18.618 19.000 0.003 0.000 0.812 241 A HN 0.592 nan 8.150 nan 0.000 0.446 242 E N -0.860 119.321 120.200 -0.032 0.000 2.150 242 E HA -0.192 4.158 4.350 0.001 0.000 0.193 242 E C 0.573 177.023 176.600 -0.251 0.000 0.985 242 E CA 1.038 57.340 56.400 -0.163 0.000 0.814 242 E CB -0.052 29.504 29.700 -0.241 0.000 0.752 242 E HN 0.845 nan 8.360 nan 0.000 0.466 243 H N -1.513 117.612 119.070 0.093 0.000 2.486 243 H HA 0.347 4.904 4.556 0.001 0.000 0.284 243 H C 1.048 176.435 175.328 0.098 0.000 1.103 243 H CA 0.238 56.377 56.048 0.151 0.000 1.089 243 H CB 1.027 30.942 29.762 0.256 0.000 1.603 243 H HN 0.175 nan 8.280 nan 0.000 0.557 244 A N 0.553 123.442 122.820 0.115 0.000 1.908 244 A HA -0.204 4.116 4.320 0.001 0.000 0.218 244 A C 1.783 179.439 177.584 0.119 0.000 1.181 244 A CA 1.945 54.018 52.037 0.060 0.000 0.627 244 A CB -0.099 18.890 19.000 -0.018 0.000 0.818 244 A HN 0.336 nan 8.150 nan 0.000 0.445 245 D N -0.473 120.008 120.400 0.136 0.000 2.117 245 D HA -0.137 4.503 4.640 0.001 0.000 0.198 245 D C 2.224 178.662 176.300 0.231 0.000 0.982 245 D CA 1.458 55.569 54.000 0.186 0.000 0.828 245 D CB -0.388 40.492 40.800 0.133 0.000 0.967 245 D HN 0.648 nan 8.370 nan 0.000 0.464 246 Q N 0.246 120.193 119.800 0.244 0.000 2.050 246 Q HA -0.072 4.269 4.340 0.001 0.000 0.202 246 Q C 2.573 178.748 176.000 0.292 0.000 0.980 246 Q CA 0.807 56.782 55.803 0.286 0.000 0.840 246 Q CB -0.131 28.866 28.738 0.431 0.000 0.898 246 Q HN 0.282 nan 8.270 nan 0.000 0.424 247 L N -0.172 121.208 121.223 0.262 0.000 2.083 247 L HA -0.166 4.174 4.340 0.001 0.000 0.209 247 L C 2.302 179.288 176.870 0.193 0.000 1.083 247 L CA 0.954 55.901 54.840 0.179 0.000 0.752 247 L CB -0.553 41.524 42.059 0.031 0.000 0.899 247 L HN 0.517 nan 8.230 nan 0.000 0.433 248 W N 1.185 122.487 121.300 0.003 0.000 2.388 248 W HA -0.213 4.448 4.660 0.001 0.000 0.294 248 W C 2.092 178.626 176.519 0.024 0.000 1.212 248 W CA 1.201 58.519 57.345 -0.044 0.000 1.271 248 W CB -0.015 29.380 29.460 -0.109 0.000 1.126 248 W HN 0.240 nan 8.180 nan 0.000 0.535 249 Q N 0.536 120.224 119.800 -0.187 0.000 2.230 249 Q HA -0.133 4.207 4.340 0.001 0.000 0.202 249 Q C 2.383 178.289 176.000 -0.157 0.000 0.963 249 Q CA 1.435 57.075 55.803 -0.272 0.000 0.866 249 Q CB -0.237 28.462 28.738 -0.064 0.000 0.931 249 Q HN 0.368 nan 8.270 nan 0.000 0.452 250 L N -0.174 121.048 121.223 -0.002 0.000 2.131 250 L HA -0.089 4.252 4.340 0.001 0.000 0.206 250 L C 2.074 178.985 176.870 0.068 0.000 1.087 250 L CA 0.719 55.614 54.840 0.092 0.000 0.767 250 L CB -0.233 41.978 42.059 0.254 0.000 0.917 250 L HN 0.250 nan 8.230 nan 0.000 0.441 251 I N -0.064 120.530 120.570 0.040 0.000 2.454 251 I HA -0.260 3.910 4.170 0.001 0.000 0.254 251 I C 2.291 178.418 176.117 0.016 0.000 1.156 251 I CA 1.212 62.583 61.300 0.118 0.000 1.433 251 I CB -0.215 37.951 38.000 0.277 0.000 1.082 251 I HN 0.224 nan 8.210 nan 0.000 0.432 252 K N 0.364 120.605 120.400 -0.265 0.000 2.288 252 K HA -0.078 4.243 4.320 0.001 0.000 0.201 252 K C 0.937 177.509 176.600 -0.047 0.000 1.048 252 K CA 0.139 56.279 56.287 -0.245 0.000 0.956 252 K CB -0.204 31.994 32.500 -0.503 0.000 0.746 252 K HN 0.241 nan 8.250 nan 0.000 0.461 253 N N 2.218 120.909 118.700 -0.016 0.000 2.483 253 N HA -0.086 4.654 4.740 0.001 0.000 0.264 253 N C 0.854 176.403 175.510 0.064 0.000 1.197 253 N CA 0.293 53.364 53.050 0.034 0.000 0.927 253 N CB 1.066 39.591 38.487 0.064 0.000 1.065 253 N HN 0.211 nan 8.380 nan 0.000 0.461 254 Q N 2.797 122.631 119.800 0.057 0.000 2.368 254 Q HA -0.092 4.248 4.340 0.001 0.000 0.210 254 Q C 0.359 176.407 176.000 0.080 0.000 0.982 254 Q CA 1.086 56.922 55.803 0.055 0.000 0.884 254 Q CB 0.118 28.884 28.738 0.046 0.000 0.933 254 Q HN 0.396 nan 8.270 nan 0.000 0.460 255 K N 0.619 121.089 120.400 0.116 0.000 2.367 255 K HA 0.149 4.470 4.320 0.001 0.000 0.194 255 K C -0.012 176.752 176.600 0.274 0.000 1.027 255 K CA 0.233 56.630 56.287 0.184 0.000 1.075 255 K CB 0.813 33.407 32.500 0.157 0.000 0.845 255 K HN 0.104 nan 8.250 nan 0.000 0.529 256 T N 1.642 116.318 114.554 0.204 0.000 2.780 256 T HA 0.212 4.562 4.350 0.001 0.000 0.294 256 T C -0.633 174.170 174.700 0.170 0.000 0.949 256 T CA -0.145 62.103 62.100 0.247 0.000 1.074 256 T CB 0.525 69.521 68.868 0.212 0.000 0.910 256 T HN 0.078 nan 8.240 nan 0.000 0.501 257 H N 0.961 120.145 119.070 0.189 0.000 2.495 257 H HA 0.520 5.077 4.556 0.001 0.000 0.348 257 H C -0.052 175.309 175.328 0.054 0.000 1.113 257 H CA -0.317 55.808 56.048 0.127 0.000 1.195 257 H CB 1.391 31.249 29.762 0.161 0.000 1.521 257 H HN 0.466 nan 8.280 nan 0.000 0.509 258 T N 3.337 117.870 114.554 -0.036 0.000 2.807 258 T HA 0.373 4.723 4.350 0.001 0.000 0.279 258 T C -1.011 173.388 174.700 -0.502 0.000 0.993 258 T CA -0.652 61.336 62.100 -0.187 0.000 0.970 258 T CB 0.368 69.072 68.868 -0.274 0.000 0.950 258 T HN 0.334 nan 8.240 nan 0.000 0.441 259 Y N 1.986 122.221 120.300 -0.108 0.000 2.364 259 Y HA 0.655 5.205 4.550 0.001 0.000 0.340 259 Y C 0.076 175.903 175.900 -0.121 0.000 0.975 259 Y CA -1.205 56.848 58.100 -0.079 0.000 1.089 259 Y CB 1.304 39.776 38.460 0.020 0.000 1.192 259 Y HN 0.467 nan 8.280 nan 0.000 0.454 260 I N 3.526 124.088 120.570 -0.013 0.000 2.447 260 I HA 0.451 4.622 4.170 0.001 0.000 0.287 260 I C -1.141 175.007 176.117 0.052 0.000 1.023 260 I CA -0.524 60.767 61.300 -0.016 0.000 1.083 260 I CB 1.536 39.481 38.000 -0.091 0.000 1.245 260 I HN 0.590 nan 8.210 nan 0.000 0.434 261 C N 4.916 124.252 119.300 0.060 0.000 2.880 261 C HA 0.980 5.441 4.460 0.001 0.000 0.320 261 C C 0.123 175.110 174.990 -0.004 0.000 1.176 261 C CA 0.357 59.409 59.018 0.056 0.000 1.390 261 C CB 0.788 28.591 27.740 0.105 0.000 1.846 261 C HN 1.096 nan 8.230 nan 0.000 0.478 262 G N 3.588 112.289 108.800 -0.165 0.000 2.350 262 G HA2 0.258 4.219 3.960 0.001 0.000 0.276 262 G HA3 0.258 4.219 3.960 0.001 0.000 0.276 262 G C -1.871 172.629 174.900 -0.666 0.000 1.313 262 G CA -0.819 44.102 45.100 -0.299 0.000 0.903 262 G HN 0.860 nan 8.290 nan 0.000 0.490 263 L N 0.931 121.889 121.223 -0.442 0.000 2.417 263 L HA 0.465 4.806 4.340 0.001 0.000 0.268 263 L C 1.539 178.279 176.870 -0.215 0.000 1.158 263 L CA -0.648 53.959 54.840 -0.389 0.000 0.819 263 L CB 0.943 42.897 42.059 -0.174 0.000 1.112 263 L HN 0.620 nan 8.230 nan 0.000 0.458 264 R N 1.278 121.685 120.500 -0.155 0.000 2.566 264 R HA 0.096 4.436 4.340 0.001 0.000 0.273 264 R C 0.888 177.155 176.300 -0.054 0.000 0.981 264 R CA 1.311 57.369 56.100 -0.071 0.000 1.091 264 R CB 0.130 30.412 30.300 -0.030 0.000 0.924 264 R HN 0.926 nan 8.270 nan 0.000 0.411 265 G N 3.312 112.095 108.800 -0.029 0.000 2.255 265 G HA2 -0.268 3.692 3.960 0.001 0.000 0.196 265 G HA3 -0.268 3.692 3.960 0.001 0.000 0.196 265 G C 0.682 175.572 174.900 -0.016 0.000 0.998 265 G CA 0.322 45.407 45.100 -0.025 0.000 0.656 265 G HN 0.655 nan 8.290 nan 0.000 0.490 266 M N -0.075 119.519 119.600 -0.010 0.000 2.562 266 M HA 0.432 4.913 4.480 0.001 0.000 0.257 266 M C 1.632 177.965 176.300 0.055 0.000 1.099 266 M CA 1.923 57.231 55.300 0.014 0.000 1.099 266 M CB -0.354 32.255 32.600 0.015 0.000 1.427 266 M HN 0.160 nan 8.290 nan 0.000 0.489 267 E N 1.590 121.832 120.200 0.071 0.000 2.152 267 E HA -0.136 4.214 4.350 0.001 0.000 0.192 267 E C 1.954 178.638 176.600 0.140 0.000 0.983 267 E CA 1.292 57.771 56.400 0.132 0.000 0.818 267 E CB -0.114 29.669 29.700 0.138 0.000 0.758 267 E HN 0.687 nan 8.360 nan 0.000 0.467 268 E N 0.204 120.457 120.200 0.089 0.000 2.152 268 E HA -0.094 4.256 4.350 0.001 0.000 0.192 268 E C 1.996 178.638 176.600 0.071 0.000 0.983 268 E CA 1.032 57.479 56.400 0.078 0.000 0.818 268 E CB -0.068 29.658 29.700 0.045 0.000 0.758 268 E HN 0.304 nan 8.360 nan 0.000 0.467 269 G N 0.648 109.483 108.800 0.057 0.000 2.551 269 G HA2 -0.103 3.857 3.960 0.001 0.000 0.216 269 G HA3 -0.103 3.857 3.960 0.001 0.000 0.216 269 G C 1.494 176.427 174.900 0.055 0.000 1.137 269 G CA 0.084 45.211 45.100 0.046 0.000 0.798 269 G HN 0.184 nan 8.290 nan 0.000 0.536 270 I N 0.696 121.319 120.570 0.089 0.000 2.353 270 I HA -0.054 4.116 4.170 0.001 0.000 0.248 270 I C 2.059 178.225 176.117 0.082 0.000 1.119 270 I CA 0.800 62.161 61.300 0.100 0.000 1.417 270 I CB -0.000 38.103 38.000 0.173 0.000 1.078 270 I HN -0.017 nan 8.210 nan 0.000 0.421 271 D N 1.081 121.575 120.400 0.157 0.000 2.144 271 D HA -0.088 4.553 4.640 0.001 0.000 0.200 271 D C 2.257 178.576 176.300 0.032 0.000 0.978 271 D CA 1.369 55.485 54.000 0.194 0.000 0.833 271 D CB -0.088 40.904 40.800 0.320 0.000 0.961 271 D HN 0.280 nan 8.370 nan 0.000 0.470 272 A N 0.641 123.478 122.820 0.028 0.000 1.969 272 A HA 0.015 4.336 4.320 0.001 0.000 0.218 272 A C 2.217 179.757 177.584 -0.073 0.000 1.169 272 A CA 1.916 53.947 52.037 -0.011 0.000 0.635 272 A CB -0.478 18.526 19.000 0.006 0.000 0.810 272 A HN 0.228 nan 8.150 nan 0.000 0.445 273 A N -0.292 122.475 122.820 -0.089 0.000 1.872 273 A HA 0.096 4.417 4.320 0.001 0.000 0.214 273 A C 2.068 179.515 177.584 -0.229 0.000 1.187 273 A CA 1.233 53.200 52.037 -0.116 0.000 0.614 273 A CB -0.518 18.442 19.000 -0.067 0.000 0.826 273 A HN 0.429 nan 8.150 nan 0.000 0.442 274 L N -0.622 120.372 121.223 -0.382 0.000 2.291 274 L HA -0.092 4.249 4.340 0.001 0.000 0.214 274 L C 2.755 179.149 176.870 -0.793 0.000 1.120 274 L CA 1.011 55.427 54.840 -0.706 0.000 0.799 274 L CB -0.307 41.010 42.059 -1.237 0.000 0.925 274 L HN 0.399 nan 8.230 nan 0.000 0.446 275 S N -0.143 115.252 115.700 -0.508 0.000 2.356 275 S HA -0.141 4.329 4.470 0.001 0.000 0.223 275 S C 2.126 176.577 174.600 -0.248 0.000 1.032 275 S CA 1.325 59.385 58.200 -0.234 0.000 1.005 275 S CB -0.014 63.160 63.200 -0.043 0.000 0.867 275 S HN 0.492 nan 8.310 nan 0.000 0.449 276 A N 0.717 123.407 122.820 -0.217 0.000 2.015 276 A HA 0.274 4.595 4.320 0.001 0.000 0.219 276 A C 2.228 179.676 177.584 -0.228 0.000 1.163 276 A CA 1.566 53.498 52.037 -0.175 0.000 0.646 276 A CB -0.803 18.127 19.000 -0.117 0.000 0.806 276 A HN 0.567 nan 8.150 nan 0.000 0.448 277 A N -0.127 122.501 122.820 -0.320 0.000 1.874 277 A HA 0.296 4.616 4.320 0.001 0.000 0.214 277 A C 2.475 179.646 177.584 -0.689 0.000 1.189 277 A CA 1.638 53.454 52.037 -0.369 0.000 0.615 277 A CB -0.957 17.872 19.000 -0.285 0.000 0.830 277 A HN 0.945 nan 8.150 nan 0.000 0.443 278 A N -0.002 122.174 122.820 -1.072 0.000 1.933 278 A HA 0.188 4.508 4.320 0.001 0.000 0.218 278 A C 2.445 179.685 177.584 -0.573 0.000 1.175 278 A CA 1.898 53.109 52.037 -1.376 0.000 0.628 278 A CB -0.955 17.228 19.000 -1.361 0.000 0.814 278 A HN 1.059 nan 8.150 nan 0.000 0.444 279 A N 0.054 122.656 122.820 -0.364 0.000 1.978 279 A HA -0.190 4.131 4.320 0.001 0.000 0.220 279 A C 2.010 179.514 177.584 -0.134 0.000 1.170 279 A CA 1.810 53.733 52.037 -0.189 0.000 0.636 279 A CB -0.452 18.465 19.000 -0.138 0.000 0.810 279 A HN 0.575 nan 8.150 nan 0.000 0.448 280 K N -0.288 120.024 120.400 -0.146 0.000 2.280 280 K HA -0.116 4.204 4.320 0.001 0.000 0.202 280 K C 0.596 177.181 176.600 -0.025 0.000 1.047 280 K CA 1.393 57.638 56.287 -0.070 0.000 0.942 280 K CB -0.049 32.418 32.500 -0.055 0.000 0.739 280 K HN 0.653 nan 8.250 nan 0.000 0.457 281 E N -0.463 119.723 120.200 -0.023 0.000 2.651 281 E HA 0.130 4.481 4.350 0.001 0.000 0.208 281 E C 0.130 176.747 176.600 0.028 0.000 0.997 281 E CA -0.057 56.369 56.400 0.044 0.000 1.020 281 E CB 1.130 30.920 29.700 0.150 0.000 1.052 281 E HN 0.329 nan 8.360 nan 0.000 0.465 282 G N 1.256 110.048 108.800 -0.014 0.000 2.176 282 G HA2 -0.268 3.693 3.960 0.001 0.000 0.252 282 G HA3 -0.268 3.693 3.960 0.001 0.000 0.252 282 G C 0.100 174.999 174.900 -0.002 0.000 1.024 282 G CA 0.171 45.267 45.100 -0.007 0.000 0.755 282 G HN 0.203 nan 8.290 nan 0.000 0.507 283 V N 0.697 120.586 119.914 -0.042 0.000 2.417 283 V HA 0.561 4.682 4.120 0.001 0.000 0.291 283 V C 0.670 176.727 176.094 -0.063 0.000 1.024 283 V CA -0.244 62.038 62.300 -0.029 0.000 0.861 283 V CB 1.895 33.690 31.823 -0.046 0.000 0.985 283 V HN 0.301 nan 8.190 nan 0.000 0.436 284 T N 5.408 119.961 114.554 -0.002 0.000 2.723 284 T HA 0.038 4.389 4.350 0.001 0.000 0.297 284 T C 0.795 175.517 174.700 0.036 0.000 0.925 284 T CA -0.083 62.017 62.100 0.001 0.000 1.030 284 T CB 0.307 69.171 68.868 -0.006 0.000 0.905 284 T HN 0.892 nan 8.240 nan 0.000 0.502 285 W N 3.863 125.066 121.300 -0.161 0.000 2.338 285 W HA -0.240 4.420 4.660 0.000 0.000 0.304 285 W C 1.907 178.371 176.519 -0.091 0.000 1.212 285 W CA 1.611 58.861 57.345 -0.157 0.000 1.264 285 W CB -0.276 29.046 29.460 -0.230 0.000 1.142 285 W HN 0.755 nan 8.180 nan 0.000 0.512 286 S N -0.093 115.441 115.700 -0.276 0.000 2.442 286 S HA -0.195 4.276 4.470 0.001 0.000 0.236 286 S C 1.239 175.635 174.600 -0.340 0.000 1.007 286 S CA 1.589 59.562 58.200 -0.378 0.000 0.965 286 S CB -0.546 62.556 63.200 -0.163 0.000 0.773 286 S HN 0.219 nan 8.310 nan 0.000 0.504 287 D N -0.039 120.230 120.400 -0.217 0.000 2.216 287 D HA 0.056 4.696 4.640 0.001 0.000 0.208 287 D C 1.540 177.731 176.300 -0.182 0.000 0.960 287 D CA 0.691 54.594 54.000 -0.163 0.000 0.861 287 D CB -0.400 40.358 40.800 -0.070 0.000 0.985 287 D HN 0.496 nan 8.370 nan 0.000 0.493 288 Y N 1.869 121.995 120.300 -0.291 0.000 2.224 288 Y HA -0.185 4.366 4.550 0.001 0.000 0.289 288 Y C 2.473 178.063 175.900 -0.517 0.000 1.146 288 Y CA 1.637 59.582 58.100 -0.258 0.000 1.182 288 Y CB 0.083 38.528 38.460 -0.027 0.000 0.983 288 Y HN -0.080 nan 8.280 nan 0.000 0.524 289 Q N 0.245 119.539 119.800 -0.844 0.000 2.119 289 Q HA -0.203 4.138 4.340 0.001 0.000 0.201 289 Q C 1.996 177.582 176.000 -0.690 0.000 0.972 289 Q CA 1.561 56.669 55.803 -1.158 0.000 0.847 289 Q CB -0.040 27.711 28.738 -1.646 0.000 0.903 289 Q HN 0.436 nan 8.270 nan 0.000 0.433 290 K N 0.236 120.343 120.400 -0.488 0.000 2.097 290 K HA -0.144 4.177 4.320 0.001 0.000 0.206 290 K C 1.613 178.049 176.600 -0.274 0.000 1.049 290 K CA 1.439 57.539 56.287 -0.312 0.000 0.933 290 K CB 0.061 32.422 32.500 -0.231 0.000 0.717 290 K HN 0.281 nan 8.250 nan 0.000 0.442 291 D N 0.954 121.161 120.400 -0.322 0.000 2.178 291 D HA -0.103 4.537 4.640 0.001 0.000 0.202 291 D C 1.916 178.030 176.300 -0.309 0.000 0.974 291 D CA 0.841 54.660 54.000 -0.301 0.000 0.841 291 D CB -0.057 40.528 40.800 -0.357 0.000 0.953 291 D HN 0.140 nan 8.370 nan 0.000 0.478 292 L N 0.525 121.521 121.223 -0.379 0.000 2.093 292 L HA -0.134 4.207 4.340 0.001 0.000 0.208 292 L C 2.318 179.097 176.870 -0.153 0.000 1.085 292 L CA 1.088 55.771 54.840 -0.261 0.000 0.755 292 L CB -0.175 41.750 42.059 -0.223 0.000 0.904 292 L HN -0.032 nan 8.230 nan 0.000 0.435 293 K N 0.169 120.479 120.400 -0.150 0.000 2.025 293 K HA -0.211 4.110 4.320 0.001 0.000 0.207 293 K C 2.147 178.692 176.600 -0.091 0.000 1.049 293 K CA 1.245 57.486 56.287 -0.077 0.000 0.933 293 K CB -0.091 32.372 32.500 -0.063 0.000 0.714 293 K HN 0.031 nan 8.250 nan 0.000 0.438 294 K N 0.856 121.189 120.400 -0.110 0.000 2.063 294 K HA -0.136 4.184 4.320 0.001 0.000 0.208 294 K C 1.860 178.413 176.600 -0.077 0.000 1.048 294 K CA 1.504 57.739 56.287 -0.088 0.000 0.928 294 K CB -0.118 32.321 32.500 -0.102 0.000 0.713 294 K HN 0.188 nan 8.250 nan 0.000 0.442 295 A N -0.564 122.195 122.820 -0.101 0.000 2.206 295 A HA 0.172 4.492 4.320 0.001 0.000 0.211 295 A C 1.272 178.820 177.584 -0.060 0.000 1.158 295 A CA 0.925 52.913 52.037 -0.082 0.000 0.761 295 A CB -0.459 18.474 19.000 -0.113 0.000 0.801 295 A HN 0.487 nan 8.150 nan 0.000 0.473 296 G N -0.960 107.791 108.800 -0.083 0.000 2.149 296 G HA2 -0.241 3.719 3.960 0.001 0.000 0.235 296 G HA3 -0.241 3.719 3.960 0.001 0.000 0.235 296 G C 0.682 175.477 174.900 -0.175 0.000 1.018 296 G CA 0.432 45.490 45.100 -0.070 0.000 0.728 296 G HN 0.513 nan 8.290 nan 0.000 0.508 297 R N -1.369 118.943 120.500 -0.314 0.000 2.476 297 R HA 0.163 4.504 4.340 0.001 0.000 0.276 297 R C 0.086 176.171 176.300 -0.359 0.000 0.941 297 R CA -0.264 55.548 56.100 -0.480 0.000 1.088 297 R CB 0.674 30.722 30.300 -0.422 0.000 1.216 297 R HN 0.453 nan 8.270 nan 0.000 0.533 298 W N 1.831 122.765 121.300 -0.611 0.000 2.424 298 W HA 0.302 4.962 4.660 0.000 0.000 0.318 298 W C -1.528 174.704 176.519 -0.477 0.000 1.016 298 W CA -0.514 56.591 57.345 -0.400 0.000 1.268 298 W CB 0.832 30.173 29.460 -0.200 0.000 1.297 298 W HN 0.078 nan 8.180 nan 0.000 0.428 299 H N 3.136 121.901 119.070 -0.507 0.000 2.505 299 H HA 0.539 5.096 4.556 0.001 0.000 0.338 299 H C -0.533 174.632 175.328 -0.272 0.000 1.057 299 H CA -0.607 55.253 56.048 -0.314 0.000 1.202 299 H CB 2.152 31.684 29.762 -0.384 0.000 1.466 299 H HN -0.002 nan 8.280 nan 0.000 0.499 300 V N 2.677 122.605 119.914 0.023 0.000 2.686 300 V HA 0.318 4.439 4.120 0.001 0.000 0.306 300 V C -0.446 175.709 176.094 0.102 0.000 1.065 300 V CA -0.767 61.555 62.300 0.036 0.000 0.894 300 V CB 2.013 33.875 31.823 0.066 0.000 1.004 300 V HN 0.863 nan 8.190 nan 0.000 0.424 301 E N 3.132 123.399 120.200 0.112 0.000 2.502 301 E HA 0.528 4.879 4.350 0.001 0.000 0.261 301 E C -0.832 175.854 176.600 0.145 0.000 0.974 301 E CA -0.309 56.179 56.400 0.147 0.000 0.795 301 E CB 1.542 31.346 29.700 0.173 0.000 1.385 301 E HN 0.874 nan 8.360 nan 0.000 0.400 302 T N 0.584 115.204 114.554 0.110 0.000 2.924 302 T HA 0.762 5.113 4.350 0.001 0.000 0.291 302 T C -0.555 174.197 174.700 0.087 0.000 1.045 302 T CA -0.585 61.497 62.100 -0.031 0.000 1.015 302 T CB 1.188 70.025 68.868 -0.052 0.000 1.103 302 T HN 0.416 nan 8.240 nan 0.000 0.496 303 Y N 0.000 120.307 120.300 0.011 0.000 2.660 303 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 303 Y CA 0.000 58.096 58.100 -0.007 0.000 1.940 303 Y CB 0.000 38.444 38.460 -0.027 0.000 1.050 303 Y HN 0.000 nan 8.280 nan 0.000 0.758